Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8564. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\T S.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82584 0.71006 -0.00045 C -0.82289 -0.70692 -0.00041 C -2.06108 -1.38724 -0.00032 C -3.27273 -0.70282 -0.00029 C -3.27561 0.69604 -0.00033 C -2.06676 1.38539 -0.00039 C 0.35432 1.56626 -0.0005 C 0.36072 -1.55896 -0.00042 H -2.06252 -2.4775 -0.00028 H -4.21222 -1.25259 -0.00025 H -4.21734 1.24195 -0.00031 H -2.07252 2.47564 -0.00041 H 0.59009 2.09454 -0.9111 H 0.59502 -2.08885 -0.9108 S 2.1728 0.00001 0.00053 O 2.81877 -0.00066 -1.26622 O 2.81745 -0.0006 1.26795 H 0.59454 -2.08949 0.90971 H 0.5896 2.09528 0.9098 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.417 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4128 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.458 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4128 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4584 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 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) 1.3916 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0788 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0788 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0791 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3904 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0791 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6751 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8413 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4836 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6672 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.8683 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7529 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8625 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3846 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5784 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2041 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2175 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5764 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2183 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2052 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.75 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8584 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3916 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6766 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.301 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 117.6748 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 98.8787 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 115.1145 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 98.8822 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.5876 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.545 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 117.5858 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.9742 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 115.0289 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 98.9777 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.4444 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.1292 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1312 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1035 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1056 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.0215 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.998 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0016 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0015 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.6174 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0255 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -107.6719 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.3846 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9726 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 72.3262 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0016 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0015 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.8478 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0256 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 107.9024 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.1542 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9725 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -72.0956 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0016 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9982 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0005 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) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0016 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9997 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9983 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0273 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 108.3915 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -108.3391 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3052 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -12.9409 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 130.3285 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.3592 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -130.2766 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 12.9928 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0273 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -108.4198 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 108.3672 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3252 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 12.9327 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -130.2803 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.3792 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 130.2283 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -12.9847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825838 0.710062 -0.000448 2 6 0 -0.822885 -0.706915 -0.000411 3 6 0 -2.061077 -1.387239 -0.000317 4 6 0 -3.272733 -0.702819 -0.000293 5 6 0 -3.275611 0.696035 -0.000329 6 6 0 -2.066762 1.385391 -0.000389 7 6 0 0.354321 1.566261 -0.000502 8 6 0 0.360724 -1.558956 -0.000420 9 1 0 -2.062521 -2.477499 -0.000283 10 1 0 -4.212221 -1.252591 -0.000249 11 1 0 -4.217345 1.241949 -0.000313 12 1 0 -2.072522 2.475636 -0.000412 13 1 0 0.590089 2.094541 -0.911098 14 1 0 0.595024 -2.088845 -0.910800 15 16 0 2.172797 0.000010 0.000529 16 8 0 2.818771 -0.000661 -1.266222 17 8 0 2.817451 -0.000595 1.267952 18 1 0 0.594538 -2.089489 0.909712 19 1 0 0.589603 2.095277 0.909795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416980 0.000000 3 C 2.434027 1.412785 0.000000 4 C 2.825514 2.449851 1.391597 0.000000 5 C 2.449813 2.825621 2.411457 1.398857 0.000000 6 C 1.412785 2.434127 2.772636 2.411428 1.391592 7 C 1.458030 2.559911 3.815404 4.278346 3.732787 8 C 2.560541 1.458391 2.427881 3.732959 4.278775 9 H 3.419054 2.161404 1.090261 2.148046 3.397485 10 H 3.914026 3.432981 2.155354 1.088525 2.162032 11 H 3.432961 3.914132 3.400312 2.162039 1.088524 12 H 2.161359 3.419097 3.862892 3.397511 2.148116 13 H 2.179659 3.267109 4.470011 4.855531 4.210577 14 H 3.268252 2.179221 2.894150 4.208282 4.854516 15 S 3.081556 3.077963 4.455351 5.490698 5.492686 16 O 3.923071 3.919532 5.228578 6.261152 6.263335 17 O 3.922681 3.919143 5.227937 6.260344 6.262526 18 H 3.268539 2.179202 2.893717 4.207939 4.854418 19 H 2.179641 3.267396 4.470160 4.855434 4.210236 6 7 8 9 10 6 C 0.000000 7 C 2.427830 0.000000 8 C 3.816002 3.125224 0.000000 9 H 3.862892 4.710957 2.591493 0.000000 10 H 3.400286 5.366492 4.583196 2.474189 0.000000 11 H 2.155361 4.583155 5.366916 4.298553 2.494545 12 H 1.090260 2.591627 4.711541 4.953145 4.298603 13 H 2.896747 1.078819 3.772265 5.363718 5.924113 14 H 4.470377 3.774438 1.079106 2.835955 4.963671 15 S 4.460173 2.400000 2.390394 4.906727 6.506725 16 O 5.233728 3.182893 3.173725 5.618215 7.252921 17 O 5.233085 3.182927 3.173762 5.617615 7.252042 18 H 4.470525 3.775010 1.079108 2.835243 4.963201 19 H 2.896316 1.078822 3.772837 5.363980 5.924012 11 12 13 14 15 11 H 0.000000 12 H 2.474318 0.000000 13 H 4.966675 2.839732 0.000000 14 H 5.923012 5.364615 4.183389 0.000000 15 S 6.509710 4.914413 2.779045 2.771859 0.000000 16 O 7.256275 5.626639 3.079449 3.071138 1.421950 17 O 7.255396 5.626038 3.754863 3.747923 1.421949 18 H 5.922908 5.364877 4.563056 1.820512 2.771917 19 H 4.966207 2.839024 1.820893 4.563055 2.779103 16 17 18 19 16 O 0.000000 17 O 2.534174 0.000000 18 H 3.747680 3.071344 0.000000 19 H 3.754623 3.079653 4.184769 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 -0.825838 0.710062 -0.000448 2 6 0 -0.822885 -0.706915 -0.000411 3 6 0 -2.061077 -1.387239 -0.000317 4 6 0 -3.272733 -0.702819 -0.000293 5 6 0 -3.275611 0.696035 -0.000329 6 6 0 -2.066762 1.385391 -0.000389 7 6 0 0.354321 1.566261 -0.000502 8 6 0 0.360724 -1.558956 -0.000420 9 1 0 -2.062521 -2.477499 -0.000283 10 1 0 -4.212221 -1.252591 -0.000249 11 1 0 -4.217345 1.241949 -0.000313 12 1 0 -2.072522 2.475636 -0.000412 13 1 0 0.590089 2.094541 -0.911098 14 1 0 0.595024 -2.088845 -0.910800 15 16 0 2.172797 0.000010 0.000529 16 8 0 2.818771 -0.000661 -1.266222 17 8 0 2.817451 -0.000595 1.267952 18 1 0 0.594538 -2.089489 0.909712 19 1 0 0.589603 2.095277 0.909795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3358453 0.5718030 0.5100766 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 329.4851263093 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=1902639. 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) = 0.421385539516E-01 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 1.0012 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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.81D-06 Max=3.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.43D-07 Max=9.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.45D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.50D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.35D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-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 -- -1.19585 -1.10800 -1.10330 -0.99736 -0.98875 Alpha occ. eigenvalues -- -0.88763 -0.85259 -0.77997 -0.74356 -0.73122 Alpha occ. eigenvalues -- -0.63007 -0.58324 -0.58217 -0.57844 -0.55794 Alpha occ. eigenvalues -- -0.55402 -0.54561 -0.54018 -0.52428 -0.52270 Alpha occ. eigenvalues -- -0.46979 -0.45971 -0.45844 -0.45340 -0.45028 Alpha occ. eigenvalues -- -0.39083 -0.35841 -0.34791 -0.31890 Alpha virt. eigenvalues -- -0.07685 0.00483 0.00513 0.00624 0.05382 Alpha virt. eigenvalues -- 0.08913 0.09653 0.13625 0.15028 0.16260 Alpha virt. eigenvalues -- 0.17582 0.17772 0.17819 0.18441 0.20218 Alpha virt. eigenvalues -- 0.20470 0.20627 0.21089 0.21822 0.21913 Alpha virt. eigenvalues -- 0.22106 0.22262 0.22829 0.26162 0.26573 Alpha virt. eigenvalues -- 0.26798 0.28465 0.30957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143454 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166769 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.483884 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.485453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848365 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852249 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852238 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832478 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832245 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.304242 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.714085 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.714074 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832257 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832490 Mulliken charges: 1 1 C 0.026454 2 C 0.026615 3 C -0.166954 4 C -0.143454 5 C -0.143504 6 C -0.166769 7 C -0.483884 8 C -0.485453 9 H 0.151635 10 H 0.147751 11 H 0.147762 12 H 0.151671 13 H 0.167522 14 H 0.167755 15 S 1.695758 16 O -0.714085 17 O -0.714074 18 H 0.167743 19 H 0.167510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026454 2 C 0.026615 3 C -0.015319 4 C 0.004297 5 C 0.004258 6 C -0.015098 7 C -0.148852 8 C -0.149955 15 S 1.695758 16 O -0.714085 17 O -0.714074 APT charges: 1 1 C 0.026454 2 C 0.026615 3 C -0.166954 4 C -0.143454 5 C -0.143504 6 C -0.166769 7 C -0.483884 8 C -0.485453 9 H 0.151635 10 H 0.147751 11 H 0.147762 12 H 0.151671 13 H 0.167522 14 H 0.167755 15 S 1.695758 16 O -0.714085 17 O -0.714074 18 H 0.167743 19 H 0.167510 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026454 2 C 0.026615 3 C -0.015319 4 C 0.004297 5 C 0.004258 6 C -0.015098 7 C -0.148852 8 C -0.149955 15 S 1.695758 16 O -0.714085 17 O -0.714074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0418 Y= -0.0012 Z= -0.0014 Tot= 3.0418 N-N= 3.294851263093D+02 E-N=-5.873251053417D+02 KE=-3.413180000365D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.517 -0.508 128.403 0.009 -0.002 44.455 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 -0.000002030 -0.000131654 -0.000002211 2 6 -0.000002787 0.000130339 -0.000002248 3 6 -0.000044098 0.000052970 0.000004180 4 6 0.000035635 -0.000017451 0.000000044 5 6 0.000035635 0.000017875 -0.000000001 6 6 -0.000043861 -0.000053646 0.000004211 7 6 0.052594686 -0.045280045 0.000028934 8 6 0.052674515 0.045296912 0.000026596 9 1 -0.000012296 -0.000017420 -0.000000065 10 1 0.000020577 0.000004098 -0.000000264 11 1 0.000020472 -0.000003921 -0.000000271 12 1 -0.000012611 0.000017748 -0.000000048 13 1 0.000020110 0.000030325 0.000008541 14 1 0.000020270 -0.000028686 0.000008773 15 16 -0.105398519 -0.000020556 -0.000053130 16 8 0.000032268 0.000000786 0.000032581 17 8 0.000032191 0.000000752 -0.000034252 18 1 0.000015090 -0.000035447 -0.000010727 19 1 0.000014753 0.000037022 -0.000010642 ------------------------------------------------------------------- Cartesian Forces: Max 0.105398519 RMS 0.019080536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066003505 RMS 0.009127169 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 --- -0.03630 -0.00396 -0.00358 0.00418 0.00946 Eigenvalues --- 0.01075 0.01146 0.01242 0.01750 0.02202 Eigenvalues --- 0.02224 0.02646 0.02713 0.02797 0.02950 Eigenvalues --- 0.03354 0.03416 0.03598 0.04257 0.04509 Eigenvalues --- 0.05068 0.05146 0.05217 0.06190 0.08708 Eigenvalues --- 0.10906 0.11005 0.11280 0.11285 0.13182 Eigenvalues --- 0.15045 0.15311 0.16499 0.23056 0.25708 Eigenvalues --- 0.25776 0.26212 0.26507 0.27092 0.27174 Eigenvalues --- 0.27773 0.28124 0.39354 0.40244 0.47335 Eigenvalues --- 0.50012 0.51308 0.52603 0.53452 0.54326 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A28 A30 1 0.65387 0.63913 -0.18420 -0.09684 -0.09674 A22 A24 D12 D9 D11 1 -0.09633 -0.09623 -0.07968 -0.07965 0.07936 RFO step: Lambda0=7.350265784D-02 Lambda=-1.49789965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.03585521 RMS(Int)= 0.00556504 Iteration 2 RMS(Cart)= 0.00781110 RMS(Int)= 0.00084597 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.00084586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67770 -0.00619 0.00000 0.00128 0.00115 2.67886 R2 2.66978 -0.00036 0.00000 0.00240 0.00236 2.67214 R3 2.75528 -0.00310 0.00000 -0.01760 -0.01787 2.73741 R4 2.66978 -0.00036 0.00000 0.00247 0.00246 2.67224 R5 2.75596 -0.00310 0.00000 -0.00730 -0.00713 2.74883 R6 2.62974 0.00031 0.00000 -0.00106 -0.00102 2.62871 R7 2.06029 0.00002 0.00000 0.00041 0.00041 2.06071 R8 2.64346 0.00074 0.00000 0.00034 0.00039 2.64385 R9 2.05701 -0.00002 0.00000 -0.00002 -0.00002 2.05700 R10 2.62973 0.00031 0.00000 -0.00121 -0.00120 2.62853 R11 2.05701 -0.00002 0.00000 -0.00002 -0.00002 2.05699 R12 2.06029 0.00002 0.00000 0.00038 0.00038 2.06068 R13 2.03867 0.00001 0.00000 -0.00821 -0.00821 2.03046 R14 4.53534 -0.06592 0.00000 0.25841 0.25826 4.79360 R15 2.03868 0.00001 0.00000 -0.00768 -0.00768 2.03099 R16 2.03922 0.00001 0.00000 -0.00044 -0.00044 2.03877 R17 4.51719 -0.06600 0.00000 -0.01841 -0.01813 4.49906 R18 2.03922 0.00001 0.00000 0.00008 0.00008 2.03930 R19 2.68710 -0.00001 0.00000 -0.00150 -0.00150 2.68560 R20 2.68710 -0.00002 0.00000 -0.00192 -0.00192 2.68517 A1 2.07127 0.00147 0.00000 -0.00062 -0.00046 2.07081 A2 2.19634 -0.00670 0.00000 0.00311 0.00254 2.19889 A3 2.01557 0.00523 0.00000 -0.00249 -0.00209 2.01348 A4 2.07113 0.00147 0.00000 -0.00291 -0.00295 2.06818 A5 2.19682 -0.00669 0.00000 0.01111 0.01101 2.20782 A6 2.01524 0.00523 0.00000 -0.00820 -0.00807 2.00717 A7 2.12499 -0.00131 0.00000 0.00302 0.00299 2.12798 A8 2.07454 0.00067 0.00000 -0.00135 -0.00133 2.07321 A9 2.08365 0.00064 0.00000 -0.00167 -0.00166 2.08200 A10 2.08704 -0.00015 0.00000 -0.00058 -0.00056 2.08648 A11 2.09796 0.00007 0.00000 0.00025 0.00024 2.09820 A12 2.09819 0.00008 0.00000 0.00033 0.00032 2.09851 A13 2.08700 -0.00016 0.00000 -0.00111 -0.00112 2.08589 A14 2.09821 0.00008 0.00000 0.00054 0.00054 2.09875 A15 2.09798 0.00007 0.00000 0.00057 0.00058 2.09855 A16 2.12494 -0.00131 0.00000 0.00219 0.00209 2.12703 A17 2.07447 0.00067 0.00000 -0.00231 -0.00226 2.07221 A18 2.08378 0.00064 0.00000 0.00012 0.00017 2.08395 A19 2.05384 0.00002 0.00000 0.03189 0.02825 2.08209 A20 1.80294 -0.00007 0.00000 -0.01925 -0.01939 1.78355 A21 2.05381 0.00002 0.00000 0.02630 0.02333 2.07714 A22 1.72576 0.00002 0.00000 -0.07427 -0.07368 1.65208 A23 2.00913 -0.00003 0.00000 0.03325 0.02737 2.03650 A24 1.72582 0.00003 0.00000 -0.06079 -0.05991 1.66591 A25 2.05229 0.00002 0.00000 0.00919 0.00958 2.06187 A26 1.80720 -0.00005 0.00000 0.04542 0.04589 1.85309 A27 2.05226 0.00002 0.00000 0.00363 0.00408 2.05634 A28 1.72743 0.00001 0.00000 -0.05389 -0.05373 1.67370 A29 2.00763 -0.00003 0.00000 0.01569 0.01379 2.02142 A30 1.72749 0.00002 0.00000 -0.04082 -0.04165 1.68584 A31 1.42147 0.01351 0.00000 -0.04041 -0.04066 1.38081 A32 1.92212 -0.00295 0.00000 -0.00314 -0.00346 1.91866 A33 1.92215 -0.00295 0.00000 0.00722 0.00691 1.92906 A34 1.92167 -0.00296 0.00000 -0.00960 -0.00962 1.91205 A35 1.92171 -0.00295 0.00000 0.00062 0.00049 1.92220 A36 2.19949 0.00229 0.00000 0.02112 0.02107 2.22056 D1 0.00000 0.00000 0.00000 0.00004 0.00026 0.00026 D2 -3.14156 0.00000 0.00000 0.00524 0.00552 -3.13603 D3 3.14156 0.00000 0.00000 -0.00517 -0.00469 3.13687 D4 0.00000 0.00000 0.00000 0.00003 0.00057 0.00057 D5 -0.00003 0.00000 0.00000 -0.00296 -0.00307 -0.00310 D6 3.14159 0.00000 0.00000 -0.00087 -0.00087 3.14072 D7 -3.14159 0.00000 0.00000 0.00171 0.00136 -3.14023 D8 0.00003 0.00000 0.00000 0.00381 0.00356 0.00359 D9 1.87828 -0.00001 0.00000 -0.11198 -0.11325 1.76503 D10 -0.00044 0.00000 0.00000 -0.02383 -0.02350 -0.02394 D11 -1.87923 0.00000 0.00000 0.05042 0.05148 -1.82775 D12 -1.26335 -0.00001 0.00000 -0.11704 -0.11805 -1.38140 D13 3.14111 0.00000 0.00000 -0.02889 -0.02830 3.11281 D14 1.26233 0.00000 0.00000 0.04537 0.04667 1.30900 D15 0.00003 0.00000 0.00000 0.00291 0.00272 0.00275 D16 -3.14159 0.00000 0.00000 0.00084 0.00076 -3.14082 D17 3.14159 0.00000 0.00000 -0.00176 -0.00195 3.13964 D18 -0.00003 0.00000 0.00000 -0.00383 -0.00390 -0.00393 D19 -1.88230 0.00000 0.00000 0.05652 0.05666 -1.82564 D20 0.00045 0.00000 0.00000 0.02394 0.02475 0.02519 D21 1.88325 0.00000 0.00000 0.00477 0.00507 1.88832 D22 1.25933 0.00001 0.00000 0.06157 0.06177 1.32109 D23 -3.14111 0.00000 0.00000 0.02899 0.02985 -3.11126 D24 -1.25831 0.00000 0.00000 0.00982 0.01017 -1.24814 D25 -0.00003 0.00000 0.00000 -0.00296 -0.00293 -0.00296 D26 3.14156 0.00000 0.00000 -0.00307 -0.00300 3.13856 D27 3.14159 0.00000 0.00000 -0.00088 -0.00096 3.14062 D28 -0.00001 0.00000 0.00000 -0.00098 -0.00104 -0.00104 D29 0.00000 0.00000 0.00000 0.00001 0.00010 0.00010 D30 3.14159 0.00000 0.00000 -0.00010 -0.00010 3.14149 D31 -3.14159 0.00000 0.00000 0.00012 0.00017 -3.14142 D32 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 D33 0.00003 0.00000 0.00000 0.00296 0.00292 0.00295 D34 -3.14159 0.00000 0.00000 0.00086 0.00070 -3.14089 D35 -3.14156 0.00000 0.00000 0.00308 0.00312 -3.13845 D36 0.00001 0.00000 0.00000 0.00097 0.00090 0.00090 D37 0.00048 0.00000 0.00000 0.02552 0.02519 0.02567 D38 1.89179 0.00150 0.00000 0.00182 0.00180 1.89359 D39 -1.89087 -0.00150 0.00000 0.03872 0.03866 -1.85222 D40 -2.11717 -0.00001 0.00000 0.02504 0.02537 -2.09181 D41 -0.22586 0.00149 0.00000 0.00134 0.00198 -0.22388 D42 2.27466 -0.00151 0.00000 0.03824 0.03883 2.31349 D43 2.11812 0.00001 0.00000 0.02499 0.02407 2.14218 D44 -2.27376 0.00151 0.00000 0.00129 0.00068 -2.27307 D45 0.22677 -0.00149 0.00000 0.03818 0.03753 0.26430 D46 -0.00048 0.00000 0.00000 -0.02553 -0.02529 -0.02577 D47 -1.89228 -0.00150 0.00000 -0.00898 -0.00906 -1.90134 D48 1.89136 0.00150 0.00000 -0.03143 -0.03134 1.86003 D49 2.11752 0.00001 0.00000 -0.02093 -0.02146 2.09607 D50 0.22572 -0.00149 0.00000 -0.00437 -0.00523 0.22049 D51 -2.27382 0.00151 0.00000 -0.02682 -0.02751 -2.30133 D52 -2.11847 -0.00001 0.00000 -0.02909 -0.02808 -2.14654 D53 2.27291 -0.00151 0.00000 -0.01253 -0.01185 2.26106 D54 -0.22663 0.00149 0.00000 -0.03498 -0.03412 -0.26075 Item Value Threshold Converged? Maximum Force 0.066004 0.000450 NO RMS Force 0.009127 0.000300 NO Maximum Displacement 0.140292 0.001800 NO RMS Displacement 0.040703 0.001200 NO Predicted change in Energy= 1.600716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848933 0.736503 -0.012776 2 6 0 -0.825727 -0.680896 -0.012556 3 6 0 -2.057176 -1.375846 0.002099 4 6 0 -3.277990 -0.709114 0.012912 5 6 0 -3.300129 0.689775 0.012909 6 6 0 -2.100695 1.394047 0.001973 7 6 0 0.309063 1.606757 -0.021096 8 6 0 0.357577 -1.526859 -0.019918 9 1 0 -2.044798 -2.466255 0.003069 10 1 0 -4.209597 -1.272059 0.021248 11 1 0 -4.248955 1.223180 0.021212 12 1 0 -2.120060 2.484337 0.002656 13 1 0 0.614273 2.066951 -0.942813 14 1 0 0.626074 -2.018087 -0.942180 15 16 0 2.226786 -0.053016 0.025322 16 8 0 2.879817 -0.074201 -1.236736 17 8 0 2.835894 -0.074835 1.308895 18 1 0 0.599785 -2.061929 0.885403 19 1 0 0.588595 2.111099 0.885878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417589 0.000000 3 C 2.433535 1.414086 0.000000 4 C 2.826798 2.452557 1.391055 0.000000 5 C 2.451776 2.828791 2.410776 1.399064 0.000000 6 C 1.414033 2.435394 2.770235 2.410275 1.390956 7 C 1.448574 2.553660 3.807302 4.269820 3.724014 8 C 2.564864 1.454618 2.419571 3.726544 4.277074 9 H 3.418772 2.161917 1.090479 2.146719 3.396539 10 H 3.915296 3.435287 2.155006 1.088517 2.162404 11 H 3.434845 3.917287 3.399882 2.162545 1.088512 12 H 2.161232 3.419683 3.860695 3.396915 2.147817 13 H 2.185414 3.238772 4.458964 4.875414 4.258235 14 H 3.259939 2.181744 2.916156 4.226975 4.864132 15 S 3.175664 3.116649 4.483609 5.543751 5.576620 16 O 4.007355 3.949399 5.253846 6.315324 6.351142 17 O 3.997878 3.939671 5.229004 6.281835 6.317831 18 H 3.276695 2.178455 2.882773 4.198629 4.852057 19 H 2.182563 3.256183 4.465418 4.864786 4.231361 6 7 8 9 10 6 C 0.000000 7 C 2.419238 0.000000 8 C 3.817757 3.133993 0.000000 9 H 3.860706 4.704325 2.579612 0.000000 10 H 3.399405 5.357953 4.574461 2.472405 0.000000 11 H 2.155130 4.574325 5.365123 4.297739 2.495549 12 H 1.090462 2.582895 4.714752 4.951164 4.298490 13 H 2.952368 1.074474 3.719288 5.339973 5.945429 14 H 4.468708 3.753450 1.078871 2.868433 4.986829 15 S 4.563072 2.536664 2.380799 4.906185 6.550810 16 O 5.338132 3.303359 3.154768 5.613455 7.299122 17 O 5.313715 3.313835 3.164834 5.589743 7.261565 18 H 4.474015 3.790187 1.079152 2.817058 4.949830 19 H 2.920229 1.074756 3.756139 5.354090 5.934306 11 12 13 14 15 11 H 0.000000 12 H 2.474480 0.000000 13 H 5.029143 2.923132 0.000000 14 H 5.932945 5.357778 4.085055 0.000000 15 S 6.600296 5.033264 2.834033 2.712903 0.000000 16 O 7.354252 5.751607 3.131072 2.990788 1.421157 17 O 7.316970 5.728621 3.820083 3.704980 1.420933 18 H 5.920224 5.370785 4.515555 1.828298 2.724445 19 H 4.993790 2.873361 1.829404 4.515903 2.847389 16 17 18 19 16 O 0.000000 17 O 2.546010 0.000000 18 H 3.695008 3.021270 0.000000 19 H 3.811919 3.163479 4.173043 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 -0.870262 0.734228 -0.017269 2 6 0 -0.821527 -0.682522 -0.018707 3 6 0 -2.040209 -1.399561 -0.001092 4 6 0 -3.272795 -0.754944 0.014173 5 6 0 -3.320130 0.643318 0.015804 6 6 0 -2.133615 1.369096 0.002017 7 6 0 0.271838 1.625213 -0.028129 8 6 0 0.376794 -1.507021 -0.030609 9 1 0 -2.008188 -2.489570 -0.001382 10 1 0 -4.194081 -1.334590 0.024707 11 1 0 -4.278380 1.159533 0.027586 12 1 0 -2.172615 2.458859 0.003981 13 1 0 0.565892 2.091813 -0.950252 14 1 0 0.651277 -1.992348 -0.954232 15 16 0 2.219281 0.000211 0.010607 16 8 0 2.868729 -0.007860 -1.253450 17 8 0 2.832602 -0.011998 1.292301 18 1 0 0.631367 -2.038604 0.873372 19 1 0 0.545010 2.133542 0.878557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3316499 0.5592300 0.5004043 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 328.4805826569 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000575 0.000725 -0.005299 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.579871901442E-01 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 1.0017 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 -0.001408557 0.000547644 -0.000175187 2 6 -0.000832831 -0.001245916 -0.000197668 3 6 -0.000129326 0.000062178 0.000352302 4 6 0.000106620 0.000077104 0.000008436 5 6 0.000085274 -0.000068833 0.000002674 6 6 -0.000127532 -0.000049376 0.000371238 7 6 0.048310971 -0.040356690 0.001108845 8 6 0.051933361 0.039959754 0.001207231 9 1 0.000015564 0.000008309 -0.000014600 10 1 0.000006931 0.000008209 -0.000028595 11 1 0.000014171 -0.000011099 -0.000026550 12 1 -0.000002905 -0.000012282 -0.000007307 13 1 -0.000549741 0.000691009 -0.000478655 14 1 -0.001146505 -0.000856344 -0.000093012 15 16 -0.095252052 0.001747334 -0.002129627 16 8 0.000696521 -0.000221833 0.000243304 17 8 0.000574747 -0.000241726 -0.000142797 18 1 -0.001360129 -0.001376123 -0.000213516 19 1 -0.000934583 0.001338682 0.000213485 ------------------------------------------------------------------- Cartesian Forces: Max 0.095252052 RMS 0.017449274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058581820 RMS 0.007980246 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 --- -0.04066 -0.00416 -0.00363 0.00418 0.00944 Eigenvalues --- 0.01074 0.01146 0.01242 0.01750 0.02201 Eigenvalues --- 0.02223 0.02646 0.02712 0.02797 0.02950 Eigenvalues --- 0.03376 0.03414 0.03595 0.04248 0.04506 Eigenvalues --- 0.05063 0.05131 0.05221 0.06197 0.08704 Eigenvalues --- 0.10906 0.10970 0.11279 0.11283 0.13171 Eigenvalues --- 0.15045 0.15310 0.16498 0.23050 0.25708 Eigenvalues --- 0.25776 0.26212 0.26507 0.27086 0.27168 Eigenvalues --- 0.27772 0.28124 0.39352 0.40215 0.47323 Eigenvalues --- 0.50012 0.51308 0.52595 0.53450 0.54326 Eigenvalues --- 0.68227 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A22 D12 1 -0.68345 -0.61039 0.18037 0.10185 0.09794 A28 D9 A30 A24 D22 1 0.09774 0.09650 0.09448 0.09387 -0.08036 RFO step: Lambda0=6.171669008D-02 Lambda=-1.35804757D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.04277087 RMS(Int)= 0.00596233 Iteration 2 RMS(Cart)= 0.00837629 RMS(Int)= 0.00078237 Iteration 3 RMS(Cart)= 0.00002584 RMS(Int)= 0.00078219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67886 -0.00413 0.00000 0.00285 0.00271 2.68156 R2 2.67214 -0.00032 0.00000 0.00170 0.00165 2.67379 R3 2.73741 -0.00130 0.00000 -0.01607 -0.01634 2.72107 R4 2.67224 -0.00033 0.00000 0.00229 0.00228 2.67452 R5 2.74883 -0.00197 0.00000 -0.00729 -0.00712 2.74171 R6 2.62871 0.00023 0.00000 -0.00093 -0.00088 2.62783 R7 2.06071 -0.00001 0.00000 0.00043 0.00043 2.06114 R8 2.64385 0.00057 0.00000 0.00013 0.00020 2.64405 R9 2.05700 -0.00001 0.00000 0.00007 0.00007 2.05707 R10 2.62853 0.00022 0.00000 -0.00104 -0.00102 2.62751 R11 2.05699 -0.00002 0.00000 -0.00004 -0.00004 2.05695 R12 2.06068 -0.00001 0.00000 0.00031 0.00031 2.06098 R13 2.03046 0.00055 0.00000 -0.00614 -0.00614 2.02432 R14 4.79360 -0.05687 0.00000 0.26279 0.26262 5.05622 R15 2.03099 0.00057 0.00000 -0.00499 -0.00499 2.02601 R16 2.03877 0.00018 0.00000 -0.00060 -0.00060 2.03817 R17 4.49906 -0.05858 0.00000 -0.01157 -0.01126 4.48780 R18 2.03930 0.00020 0.00000 0.00055 0.00055 2.03986 R19 2.68560 0.00011 0.00000 -0.00122 -0.00122 2.68437 R20 2.68517 0.00012 0.00000 -0.00197 -0.00197 2.68321 A1 2.07081 0.00115 0.00000 0.00018 0.00035 2.07116 A2 2.19889 -0.00566 0.00000 0.00025 -0.00044 2.19844 A3 2.01348 0.00451 0.00000 -0.00048 0.00002 2.01349 A4 2.06818 0.00106 0.00000 -0.00399 -0.00402 2.06416 A5 2.20782 -0.00542 0.00000 0.01074 0.01054 2.21836 A6 2.00717 0.00436 0.00000 -0.00679 -0.00660 2.00057 A7 2.12798 -0.00107 0.00000 0.00336 0.00331 2.13129 A8 2.07321 0.00052 0.00000 -0.00169 -0.00167 2.07154 A9 2.08200 0.00055 0.00000 -0.00168 -0.00165 2.08034 A10 2.08648 0.00000 0.00000 -0.00032 -0.00029 2.08618 A11 2.09820 0.00000 0.00000 0.00008 0.00006 2.09826 A12 2.09851 0.00000 0.00000 0.00024 0.00023 2.09874 A13 2.08589 -0.00002 0.00000 -0.00115 -0.00115 2.08473 A14 2.09875 0.00001 0.00000 0.00062 0.00062 2.09937 A15 2.09855 0.00001 0.00000 0.00053 0.00053 2.09908 A16 2.12703 -0.00111 0.00000 0.00188 0.00175 2.12878 A17 2.07221 0.00056 0.00000 -0.00189 -0.00183 2.07038 A18 2.08395 0.00055 0.00000 0.00000 0.00005 2.08400 A19 2.08209 -0.00007 0.00000 0.02739 0.02364 2.10573 A20 1.78355 -0.00070 0.00000 -0.01753 -0.01792 1.76564 A21 2.07714 -0.00032 0.00000 0.01631 0.01399 2.09113 A22 1.65208 0.00075 0.00000 -0.07871 -0.07814 1.57394 A23 2.03650 -0.00012 0.00000 0.01849 0.01344 2.04994 A24 1.66591 0.00115 0.00000 -0.04601 -0.04500 1.62091 A25 2.06187 -0.00037 0.00000 0.01033 0.01082 2.07269 A26 1.85309 -0.00021 0.00000 0.04797 0.04822 1.90131 A27 2.05634 -0.00055 0.00000 -0.00120 -0.00080 2.05555 A28 1.67370 0.00098 0.00000 -0.05518 -0.05469 1.61901 A29 2.02142 -0.00016 0.00000 0.01192 0.01033 2.03175 A30 1.68584 0.00122 0.00000 -0.03266 -0.03349 1.65234 A31 1.38081 0.01198 0.00000 -0.04323 -0.04350 1.33732 A32 1.91866 -0.00231 0.00000 -0.00598 -0.00652 1.91214 A33 1.92906 -0.00214 0.00000 0.01634 0.01601 1.94507 A34 1.91205 -0.00253 0.00000 -0.01573 -0.01569 1.89636 A35 1.92220 -0.00242 0.00000 0.00366 0.00362 1.92582 A36 2.22056 0.00148 0.00000 0.01865 0.01853 2.23909 D1 0.00026 0.00000 0.00000 0.00075 0.00107 0.00134 D2 -3.13603 0.00006 0.00000 0.01105 0.01150 -3.12453 D3 3.13687 -0.00007 0.00000 -0.00933 -0.00863 3.12824 D4 0.00057 -0.00001 0.00000 0.00098 0.00180 0.00238 D5 -0.00310 -0.00005 0.00000 -0.00635 -0.00652 -0.00962 D6 3.14072 -0.00002 0.00000 -0.00179 -0.00180 3.13892 D7 -3.14023 0.00005 0.00000 0.00267 0.00217 -3.13806 D8 0.00359 0.00007 0.00000 0.00723 0.00689 0.01049 D9 1.76503 0.00045 0.00000 -0.13035 -0.13129 1.63374 D10 -0.02394 0.00001 0.00000 -0.03464 -0.03408 -0.05802 D11 -1.82775 -0.00081 0.00000 0.02555 0.02615 -1.80161 D12 -1.38140 0.00037 0.00000 -0.14014 -0.14071 -1.52212 D13 3.11281 -0.00007 0.00000 -0.04443 -0.04350 3.06931 D14 1.30900 -0.00089 0.00000 0.01576 0.01673 1.32573 D15 0.00275 0.00005 0.00000 0.00531 0.00504 0.00779 D16 -3.14082 0.00002 0.00000 0.00126 0.00116 -3.13966 D17 3.13964 -0.00004 0.00000 -0.00378 -0.00406 3.13559 D18 -0.00393 -0.00007 0.00000 -0.00783 -0.00794 -0.01187 D19 -1.82564 -0.00087 0.00000 0.07021 0.07038 -1.75525 D20 0.02519 0.00003 0.00000 0.03818 0.03931 0.06450 D21 1.88832 0.00113 0.00000 0.02836 0.02872 1.91704 D22 1.32109 -0.00080 0.00000 0.08020 0.08048 1.40158 D23 -3.11126 0.00010 0.00000 0.04816 0.04941 -3.06185 D24 -1.24814 0.00120 0.00000 0.03835 0.03882 -1.20932 D25 -0.00296 -0.00004 0.00000 -0.00587 -0.00583 -0.00879 D26 3.13856 -0.00004 0.00000 -0.00617 -0.00608 3.13248 D27 3.14062 -0.00001 0.00000 -0.00179 -0.00193 3.13869 D28 -0.00104 -0.00001 0.00000 -0.00210 -0.00218 -0.00322 D29 0.00010 0.00000 0.00000 0.00023 0.00035 0.00044 D30 3.14149 0.00001 0.00000 -0.00028 -0.00028 3.14121 D31 -3.14142 0.00000 0.00000 0.00053 0.00060 -3.14083 D32 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00006 D33 0.00295 0.00005 0.00000 0.00590 0.00585 0.00879 D34 -3.14089 0.00002 0.00000 0.00131 0.00109 -3.13980 D35 -3.13845 0.00004 0.00000 0.00641 0.00647 -3.13197 D36 0.00090 0.00001 0.00000 0.00182 0.00171 0.00262 D37 0.02567 0.00024 0.00000 0.03737 0.03685 0.06251 D38 1.89359 0.00158 0.00000 0.00726 0.00730 1.90090 D39 -1.85222 -0.00133 0.00000 0.04915 0.04922 -1.80300 D40 -2.09181 0.00024 0.00000 0.03645 0.03639 -2.05542 D41 -0.22388 0.00159 0.00000 0.00634 0.00685 -0.21703 D42 2.31349 -0.00132 0.00000 0.04823 0.04876 2.36225 D43 2.14218 0.00009 0.00000 0.03597 0.03481 2.17700 D44 -2.27307 0.00143 0.00000 0.00587 0.00527 -2.26781 D45 0.26430 -0.00148 0.00000 0.04776 0.04718 0.31148 D46 -0.02577 -0.00024 0.00000 -0.03779 -0.03747 -0.06324 D47 -1.90134 -0.00175 0.00000 -0.01935 -0.01949 -1.92083 D48 1.86003 0.00153 0.00000 -0.03459 -0.03452 1.82551 D49 2.09607 -0.00031 0.00000 -0.03452 -0.03490 2.06117 D50 0.22049 -0.00182 0.00000 -0.01608 -0.01691 0.20358 D51 -2.30133 0.00147 0.00000 -0.03133 -0.03194 -2.33327 D52 -2.14654 -0.00008 0.00000 -0.03809 -0.03708 -2.18362 D53 2.26106 -0.00159 0.00000 -0.01965 -0.01909 2.24197 D54 -0.26075 0.00170 0.00000 -0.03489 -0.03412 -0.29487 Item Value Threshold Converged? Maximum Force 0.058582 0.000450 NO RMS Force 0.007980 0.000300 NO Maximum Displacement 0.159066 0.001800 NO RMS Displacement 0.047516 0.001200 NO Predicted change in Energy= 1.431355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873181 0.764453 -0.033925 2 6 0 -0.827913 -0.653846 -0.033153 3 6 0 -2.051822 -1.363498 0.005533 4 6 0 -3.281710 -0.715157 0.033151 5 6 0 -3.324181 0.683367 0.033431 6 6 0 -2.135016 1.403343 0.005530 7 6 0 0.264567 1.646773 -0.054661 8 6 0 0.356421 -1.491724 -0.050058 9 1 0 -2.025016 -2.453874 0.008219 10 1 0 -4.204739 -1.291813 0.054096 11 1 0 -4.280120 1.203513 0.054526 12 1 0 -2.168880 2.493439 0.007465 13 1 0 0.644568 2.026192 -0.981568 14 1 0 0.665907 -1.933913 -0.983848 15 16 0 2.282102 -0.106623 0.064453 16 8 0 2.948561 -0.150558 -1.189241 17 8 0 2.849827 -0.157174 1.364924 18 1 0 0.593343 -2.045903 0.845462 19 1 0 0.571084 2.142554 0.845164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419022 0.000000 3 C 2.432885 1.415293 0.000000 4 C 2.827500 2.455458 1.390588 0.000000 5 C 2.453265 2.832653 2.410256 1.399169 0.000000 6 C 1.414907 2.437630 2.768092 2.409089 1.390416 7 C 1.439927 2.546925 3.798818 4.261749 3.716856 8 C 2.569537 1.450853 2.412295 3.721018 4.276076 9 H 3.418498 2.162144 1.090709 2.145470 3.395695 10 H 3.916025 3.437668 2.154657 1.088555 2.162671 11 H 3.436252 3.921123 3.399597 2.163001 1.088493 12 H 2.161005 3.421293 3.858714 3.396195 2.147500 13 H 2.189424 3.201609 4.442397 4.894927 4.310960 14 H 3.248434 2.184923 2.947931 4.254801 4.879120 15 S 3.274793 3.159300 4.512882 5.597079 5.661754 16 O 4.096061 3.981406 5.282286 6.374111 6.444971 17 O 4.082520 3.965738 5.227746 6.299263 6.371637 18 H 3.289699 2.174800 2.857981 4.176933 4.843067 19 H 2.181252 3.247844 4.458365 4.865171 4.238068 6 7 8 9 10 6 C 0.000000 7 C 2.412650 0.000000 8 C 3.819917 3.139845 0.000000 9 H 3.858786 4.696962 2.569118 0.000000 10 H 3.398525 5.349935 4.566726 2.470563 0.000000 11 H 2.154949 4.567558 5.364024 4.296990 2.496464 12 H 1.090624 2.577279 4.718261 4.949405 4.298259 13 H 3.014696 1.071222 3.650545 5.308234 5.966367 14 H 4.467809 3.720991 1.078553 2.914725 5.021236 15 S 4.668447 2.675637 2.374840 4.905509 6.594231 16 O 5.448379 3.423667 3.132995 5.610315 7.349697 17 O 5.397391 3.457314 3.162321 5.556939 7.264473 18 H 4.477357 3.814993 1.079445 2.779068 4.921026 19 H 2.928206 1.072117 3.749064 5.344844 5.935414 11 12 13 14 15 11 H 0.000000 12 H 2.474562 0.000000 13 H 5.099299 3.018609 0.000000 14 H 5.948516 5.349782 3.960163 0.000000 15 S 6.691735 5.155076 2.885235 2.655186 0.000000 16 O 7.458840 5.883114 3.176437 2.903972 1.420509 17 O 7.375958 5.835741 3.890538 3.666475 1.419892 18 H 5.910578 5.379381 4.463477 1.834171 2.687506 19 H 5.004107 2.886566 1.831909 4.468988 2.931875 16 17 18 19 16 O 0.000000 17 O 2.556082 0.000000 18 H 3.644091 2.988119 0.000000 19 H 3.879377 3.278959 4.188516 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 -0.918470 0.758776 -0.042338 2 6 0 -0.821433 -0.656904 -0.049919 3 6 0 -2.018275 -1.411026 -0.006066 4 6 0 -3.270770 -0.808241 0.034438 5 6 0 -3.364281 0.587773 0.042938 6 6 0 -2.202452 1.350884 0.010188 7 6 0 0.186105 1.682201 -0.066620 8 6 0 0.392545 -1.450819 -0.080439 9 1 0 -1.951648 -2.499692 -0.009741 10 1 0 -4.171936 -1.418362 0.059045 11 1 0 -4.338387 1.072501 0.074140 12 1 0 -2.276087 2.438987 0.018536 13 1 0 0.544848 2.080234 -0.994193 14 1 0 0.710772 -1.876374 -1.019008 15 16 0 2.267184 0.003125 0.027452 16 8 0 2.925128 -0.009679 -1.231433 17 8 0 2.846374 -0.033622 1.323322 18 1 0 0.656436 -2.000768 0.810134 19 1 0 0.481232 2.184015 0.833667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3262406 0.5464075 0.4905073 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 327.4635257061 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002427 0.000954 -0.005407 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.719484490471E-01 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001814980 0.001509093 -0.000787302 2 6 -0.000453932 -0.003073850 -0.001010667 3 6 -0.000865324 0.000075503 0.001438399 4 6 0.000475334 -0.000375959 0.000041083 5 6 0.000408514 0.000432789 0.000013799 6 6 -0.000910968 -0.000100205 0.001526782 7 6 0.041111071 -0.034428196 0.002258546 8 6 0.047592664 0.034331018 0.002709787 9 1 0.000031885 0.000022427 -0.000066503 10 1 -0.000015116 0.000006245 -0.000126386 11 1 0.000000606 -0.000016485 -0.000115909 12 1 -0.000000078 -0.000031463 -0.000040395 13 1 -0.000145245 0.000363428 -0.001259035 14 1 -0.001631454 -0.000867525 -0.000416082 15 16 -0.081067045 0.002982851 -0.004213627 16 8 0.001064491 -0.000486346 0.000338349 17 8 0.000746921 -0.000588055 -0.000062723 18 1 -0.002574620 -0.002790570 -0.000651641 19 1 -0.001952725 0.003035299 0.000423527 ------------------------------------------------------------------- Cartesian Forces: Max 0.081067045 RMS 0.015095863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049633353 RMS 0.006645044 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 --- -0.04739 -0.00478 -0.00313 0.00418 0.00925 Eigenvalues --- 0.01074 0.01145 0.01242 0.01749 0.02199 Eigenvalues --- 0.02219 0.02646 0.02709 0.02794 0.02949 Eigenvalues --- 0.03399 0.03411 0.03586 0.04229 0.04494 Eigenvalues --- 0.05041 0.05072 0.05219 0.06197 0.08696 Eigenvalues --- 0.10876 0.10906 0.11274 0.11280 0.13136 Eigenvalues --- 0.15045 0.15308 0.16495 0.23018 0.25708 Eigenvalues --- 0.25776 0.26211 0.26504 0.27066 0.27160 Eigenvalues --- 0.27771 0.28124 0.39326 0.40150 0.47288 Eigenvalues --- 0.50012 0.51307 0.52577 0.53449 0.54325 Eigenvalues --- 0.68218 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 -0.69184 -0.59503 0.17772 0.12906 0.12310 A22 A28 D22 D19 A30 1 0.11480 0.10371 -0.09836 -0.09296 0.08866 RFO step: Lambda0=4.614970573D-02 Lambda=-1.74974322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.05357412 RMS(Int)= 0.00556411 Iteration 2 RMS(Cart)= 0.00771391 RMS(Int)= 0.00068689 Iteration 3 RMS(Cart)= 0.00002325 RMS(Int)= 0.00068673 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 -0.00206 0.00000 0.00477 0.00458 2.68615 R2 2.67379 0.00021 0.00000 0.00328 0.00322 2.67701 R3 2.72107 -0.00021 0.00000 -0.01545 -0.01578 2.70528 R4 2.67452 0.00014 0.00000 0.00453 0.00451 2.67903 R5 2.74171 -0.00181 0.00000 -0.01077 -0.01056 2.73115 R6 2.62783 -0.00016 0.00000 -0.00311 -0.00305 2.62478 R7 2.06114 -0.00002 0.00000 0.00044 0.00044 2.06158 R8 2.64405 0.00080 0.00000 0.00237 0.00245 2.64649 R9 2.05707 0.00001 0.00000 0.00025 0.00025 2.05732 R10 2.62751 -0.00020 0.00000 -0.00320 -0.00317 2.62433 R11 2.05695 -0.00001 0.00000 -0.00003 -0.00003 2.05693 R12 2.06098 -0.00003 0.00000 0.00018 0.00018 2.06116 R13 2.02432 0.00117 0.00000 -0.00186 -0.00186 2.02246 R14 5.05622 -0.04625 0.00000 0.25736 0.25715 5.31337 R15 2.02601 0.00120 0.00000 0.00037 0.00037 2.02638 R16 2.03817 0.00025 0.00000 -0.00087 -0.00087 2.03730 R17 4.48780 -0.04963 0.00000 -0.00440 -0.00401 4.48379 R18 2.03986 0.00033 0.00000 0.00174 0.00174 2.04160 R19 2.68437 0.00022 0.00000 -0.00081 -0.00081 2.68356 R20 2.68321 0.00026 0.00000 -0.00214 -0.00214 2.68107 A1 2.07116 0.00077 0.00000 0.00099 0.00117 2.07233 A2 2.19844 -0.00466 0.00000 -0.00532 -0.00631 2.19214 A3 2.01349 0.00388 0.00000 0.00409 0.00475 2.01824 A4 2.06416 0.00060 0.00000 -0.00557 -0.00560 2.05856 A5 2.21836 -0.00420 0.00000 0.00777 0.00739 2.22576 A6 2.00057 0.00359 0.00000 -0.00244 -0.00221 1.99835 A7 2.13129 -0.00081 0.00000 0.00368 0.00359 2.13488 A8 2.07154 0.00037 0.00000 -0.00316 -0.00313 2.06841 A9 2.08034 0.00044 0.00000 -0.00057 -0.00054 2.07981 A10 2.08618 0.00018 0.00000 0.00030 0.00031 2.08649 A11 2.09826 -0.00008 0.00000 0.00067 0.00067 2.09893 A12 2.09874 -0.00010 0.00000 -0.00097 -0.00098 2.09776 A13 2.08473 0.00013 0.00000 -0.00098 -0.00100 2.08373 A14 2.09937 -0.00008 0.00000 -0.00039 -0.00038 2.09899 A15 2.09908 -0.00005 0.00000 0.00137 0.00138 2.10046 A16 2.12878 -0.00088 0.00000 0.00141 0.00123 2.13001 A17 2.07038 0.00044 0.00000 -0.00233 -0.00226 2.06812 A18 2.08400 0.00044 0.00000 0.00087 0.00094 2.08494 A19 2.10573 0.00007 0.00000 0.02614 0.02231 2.12804 A20 1.76564 -0.00100 0.00000 -0.01273 -0.01333 1.75231 A21 2.09113 -0.00063 0.00000 0.00377 0.00275 2.09388 A22 1.57394 0.00072 0.00000 -0.09498 -0.09444 1.47951 A23 2.04994 0.00004 0.00000 0.00409 0.00094 2.05088 A24 1.62091 0.00220 0.00000 -0.01150 -0.01040 1.61051 A25 2.07269 -0.00056 0.00000 0.01472 0.01553 2.08823 A26 1.90131 0.00004 0.00000 0.05200 0.05200 1.95330 A27 2.05555 -0.00110 0.00000 -0.01009 -0.01003 2.04551 A28 1.61901 0.00135 0.00000 -0.06036 -0.05968 1.55933 A29 2.03175 -0.00008 0.00000 0.00714 0.00607 2.03781 A30 1.65234 0.00209 0.00000 -0.01624 -0.01692 1.63543 A31 1.33732 0.00977 0.00000 -0.04765 -0.04797 1.28934 A32 1.91214 -0.00173 0.00000 -0.01536 -0.01653 1.89561 A33 1.94507 -0.00119 0.00000 0.03355 0.03330 1.97837 A34 1.89636 -0.00214 0.00000 -0.02742 -0.02750 1.86885 A35 1.92582 -0.00185 0.00000 0.01041 0.01060 1.93642 A36 2.23909 0.00083 0.00000 0.01635 0.01611 2.25520 D1 0.00134 -0.00001 0.00000 0.00107 0.00147 0.00280 D2 -3.12453 0.00019 0.00000 0.02180 0.02243 -3.10210 D3 3.12824 -0.00023 0.00000 -0.01912 -0.01823 3.11001 D4 0.00238 -0.00003 0.00000 0.00161 0.00273 0.00510 D5 -0.00962 -0.00015 0.00000 -0.01277 -0.01300 -0.02262 D6 3.13892 -0.00004 0.00000 -0.00303 -0.00307 3.13585 D7 -3.13806 0.00011 0.00000 0.00539 0.00485 -3.13320 D8 0.01049 0.00022 0.00000 0.01513 0.01478 0.02527 D9 1.63374 0.00016 0.00000 -0.15886 -0.15957 1.47417 D10 -0.05802 -0.00010 0.00000 -0.04468 -0.04377 -0.10179 D11 -1.80161 -0.00191 0.00000 -0.02427 -0.02401 -1.82562 D12 -1.52212 -0.00007 0.00000 -0.17849 -0.17875 -1.70087 D13 3.06931 -0.00033 0.00000 -0.06430 -0.06295 3.00636 D14 1.32573 -0.00214 0.00000 -0.04390 -0.04320 1.28253 D15 0.00779 0.00017 0.00000 0.01127 0.01096 0.01875 D16 -3.13966 0.00003 0.00000 0.00220 0.00209 -3.13757 D17 3.13559 -0.00008 0.00000 -0.00683 -0.00722 3.12837 D18 -0.01187 -0.00021 0.00000 -0.01589 -0.01608 -0.02795 D19 -1.75525 -0.00114 0.00000 0.08853 0.08859 -1.66666 D20 0.06450 0.00029 0.00000 0.05476 0.05608 0.12058 D21 1.91704 0.00235 0.00000 0.06317 0.06338 1.98041 D22 1.40158 -0.00093 0.00000 0.10864 0.10897 1.51055 D23 -3.06185 0.00050 0.00000 0.07488 0.07645 -2.98540 D24 -1.20932 0.00256 0.00000 0.08328 0.08375 -1.12557 D25 -0.00879 -0.00016 0.00000 -0.01208 -0.01207 -0.02086 D26 3.13248 -0.00017 0.00000 -0.01336 -0.01327 3.11922 D27 3.13869 -0.00002 0.00000 -0.00296 -0.00314 3.13555 D28 -0.00322 -0.00004 0.00000 -0.00423 -0.00434 -0.00756 D29 0.00044 -0.00001 0.00000 0.00025 0.00039 0.00083 D30 3.14121 -0.00001 0.00000 -0.00115 -0.00113 3.14008 D31 -3.14083 0.00001 0.00000 0.00152 0.00158 -3.13924 D32 -0.00006 0.00001 0.00000 0.00013 0.00006 0.00000 D33 0.00879 0.00016 0.00000 0.01220 0.01215 0.02095 D34 -3.13980 0.00005 0.00000 0.00238 0.00212 -3.13768 D35 -3.13197 0.00016 0.00000 0.01360 0.01368 -3.11829 D36 0.00262 0.00005 0.00000 0.00377 0.00364 0.00626 D37 0.06251 0.00062 0.00000 0.04909 0.04834 0.11085 D38 1.90090 0.00155 0.00000 0.00755 0.00789 1.90879 D39 -1.80300 -0.00084 0.00000 0.05829 0.05869 -1.74431 D40 -2.05542 0.00051 0.00000 0.04596 0.04495 -2.01047 D41 -0.21703 0.00143 0.00000 0.00442 0.00451 -0.21253 D42 2.36225 -0.00095 0.00000 0.05516 0.05530 2.41755 D43 2.17700 0.00037 0.00000 0.04773 0.04635 2.22335 D44 -2.26781 0.00129 0.00000 0.00619 0.00591 -2.26190 D45 0.31148 -0.00109 0.00000 0.05693 0.05670 0.36818 D46 -0.06324 -0.00067 0.00000 -0.05071 -0.05040 -0.11364 D47 -1.92083 -0.00190 0.00000 -0.02498 -0.02528 -1.94611 D48 1.82551 0.00134 0.00000 -0.03088 -0.03084 1.79467 D49 2.06117 -0.00069 0.00000 -0.04682 -0.04706 2.01411 D50 0.20358 -0.00191 0.00000 -0.02109 -0.02194 0.18163 D51 -2.33327 0.00132 0.00000 -0.02698 -0.02750 -2.36077 D52 -2.18362 -0.00042 0.00000 -0.04817 -0.04738 -2.23100 D53 2.24197 -0.00164 0.00000 -0.02244 -0.02227 2.21970 D54 -0.29487 0.00159 0.00000 -0.02833 -0.02783 -0.32270 Item Value Threshold Converged? Maximum Force 0.049633 0.000450 NO RMS Force 0.006645 0.000300 NO Maximum Displacement 0.195580 0.001800 NO RMS Displacement 0.057316 0.001200 NO Predicted change in Energy= 1.000506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898440 0.792938 -0.067686 2 6 0 -0.829399 -0.626830 -0.065892 3 6 0 -2.045682 -1.351058 0.011335 4 6 0 -3.282811 -0.721628 0.062059 5 6 0 -3.346400 0.677391 0.062281 6 6 0 -2.169680 1.413095 0.010695 7 6 0 0.223216 1.681783 -0.103012 8 6 0 0.357870 -1.450520 -0.092683 9 1 0 -2.003180 -2.441157 0.017218 10 1 0 -4.197208 -1.311273 0.099965 11 1 0 -4.309714 1.182727 0.100324 12 1 0 -2.217735 2.502748 0.014521 13 1 0 0.694542 1.962074 -1.022088 14 1 0 0.722236 -1.830416 -1.033532 15 16 0 2.336774 -0.158984 0.121011 16 8 0 3.014372 -0.224877 -1.125240 17 8 0 2.864171 -0.252555 1.434775 18 1 0 0.566896 -2.044258 0.785370 19 1 0 0.523974 2.200353 0.786079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421447 0.000000 3 C 2.432926 1.417679 0.000000 4 C 2.827715 2.458575 1.388972 0.000000 5 C 2.454129 2.837730 2.410200 1.400463 0.000000 6 C 1.416612 2.442031 2.766932 2.408057 1.388737 7 C 1.431575 2.537533 3.789340 4.253923 3.711911 8 C 2.571390 1.445264 2.407857 3.716152 4.274767 9 H 3.418630 2.162511 1.090944 2.143886 3.395822 10 H 3.916336 3.440656 2.153718 1.088688 2.163349 11 H 3.437579 3.926158 3.399091 2.163923 1.088479 12 H 2.161190 3.424646 3.857645 3.396063 2.146647 13 H 2.194392 3.152639 4.421949 4.919042 4.376697 14 H 3.231322 2.189182 2.997149 4.297690 4.903438 15 S 3.377629 3.206004 4.543016 5.647989 5.744688 16 O 4.179052 4.007288 5.306999 6.427360 6.533277 17 O 4.184219 4.004316 5.228724 6.315835 6.428042 18 H 3.305238 2.164113 2.811622 4.134340 4.821214 19 H 2.175544 3.248144 4.451503 4.853225 4.221740 6 7 8 9 10 6 C 0.000000 7 C 2.410617 0.000000 8 C 3.820927 3.135213 0.000000 9 H 3.857852 4.687210 2.562811 0.000000 10 H 3.397208 5.342260 4.561276 2.469260 0.000000 11 H 2.154262 4.564850 5.362609 4.296456 2.496536 12 H 1.090719 2.577991 4.719487 4.948559 4.297950 13 H 3.093831 1.070239 3.552877 5.267477 5.991914 14 H 4.469223 3.667483 1.078091 2.984120 5.074964 15 S 4.774069 2.811715 2.372718 4.904518 6.634843 16 O 5.554071 3.531410 3.102479 5.602940 7.395152 17 O 5.490178 3.616780 3.170141 5.521826 7.263999 18 H 4.476858 3.845870 1.080367 2.711619 4.868648 19 H 2.911489 1.072312 3.758815 5.340532 5.923836 11 12 13 14 15 11 H 0.000000 12 H 2.475115 0.000000 13 H 5.187463 3.138191 0.000000 14 H 5.973708 5.340239 3.792609 0.000000 15 S 6.780591 5.276334 2.915903 2.594877 0.000000 16 O 7.558147 6.009487 3.189829 2.800009 1.420079 17 O 7.436761 5.952695 3.955761 3.629059 1.418760 18 H 5.887617 5.387359 4.397032 1.838005 2.669850 19 H 4.987019 2.864212 1.831758 4.426894 3.048775 16 17 18 19 16 O 0.000000 17 O 2.564568 0.000000 18 H 3.598710 2.984862 0.000000 19 H 3.966985 3.451679 4.244828 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 -0.969974 0.783514 -0.076144 2 6 0 -0.822747 -0.630108 -0.098751 3 6 0 -1.996011 -1.421680 -0.017012 4 6 0 -3.265096 -0.862575 0.060883 5 6 0 -3.405705 0.530601 0.085089 6 6 0 -2.272204 1.331037 0.029712 7 6 0 0.100346 1.733532 -0.111987 8 6 0 0.407614 -1.386287 -0.155254 9 1 0 -1.893396 -2.507712 -0.029723 10 1 0 -4.144952 -1.502458 0.101440 11 1 0 -4.394763 0.981175 0.144542 12 1 0 -2.380197 2.416163 0.052197 13 1 0 0.542167 2.053927 -1.032614 14 1 0 0.778730 -1.730564 -1.107108 15 16 0 2.315189 0.009286 0.052893 16 8 0 2.977301 0.000642 -1.203354 17 8 0 2.865880 -0.075629 1.357657 18 1 0 0.661727 -1.981301 0.709951 19 1 0 0.384880 2.253887 0.781391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3187745 0.5337306 0.4809032 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 326.4737563184 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005981 0.000790 -0.005382 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.813809823662E-01 A.U. after 21 cycles NFock= 20 Conv=0.40D-08 -V/T= 1.0024 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 0.002386835 0.003981598 -0.002590708 2 6 0.003026853 -0.005330556 -0.003402737 3 6 -0.003972153 -0.000179358 0.004218467 4 6 0.002104083 -0.003038435 0.000080011 5 6 0.001857844 0.003337317 0.000013070 6 6 -0.004369890 -0.000133634 0.004428188 7 6 0.029751872 -0.028351663 0.003234764 8 6 0.036710896 0.027582665 0.004096578 9 1 0.000027546 0.000000081 -0.000177604 10 1 -0.000068560 -0.000006417 -0.000355484 11 1 -0.000049465 -0.000016926 -0.000318565 12 1 0.000023733 -0.000002282 -0.000135174 13 1 0.001467463 -0.002064512 -0.001201475 14 1 -0.000741203 0.000782018 -0.000790918 15 16 -0.062684218 0.003844341 -0.005322661 16 8 0.001259604 -0.000542129 0.000230628 17 8 0.000524542 -0.000885497 0.000251401 18 1 -0.003458645 -0.004579340 -0.001708024 19 1 -0.003797137 0.005602730 -0.000549755 ------------------------------------------------------------------- Cartesian Forces: Max 0.062684218 RMS 0.011898769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038181373 RMS 0.005158573 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 --- -0.05426 -0.00843 -0.00037 0.00417 0.00894 Eigenvalues --- 0.01072 0.01144 0.01241 0.01748 0.02194 Eigenvalues --- 0.02213 0.02646 0.02702 0.02790 0.02948 Eigenvalues --- 0.03397 0.03430 0.03570 0.04210 0.04473 Eigenvalues --- 0.04967 0.05032 0.05197 0.06189 0.08677 Eigenvalues --- 0.10761 0.10906 0.11268 0.11275 0.13057 Eigenvalues --- 0.15043 0.15304 0.16482 0.22908 0.25707 Eigenvalues --- 0.25775 0.26210 0.26496 0.27049 0.27157 Eigenvalues --- 0.27770 0.28124 0.39119 0.40062 0.47238 Eigenvalues --- 0.50012 0.51304 0.52554 0.53437 0.54321 Eigenvalues --- 0.68199 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D12 D9 1 -0.66449 -0.59546 0.17141 0.16914 0.15661 A22 D22 D19 A28 A30 1 0.13395 -0.13140 -0.11900 0.11438 0.07839 RFO step: Lambda0=2.690296053D-02 Lambda=-2.65650727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.06705627 RMS(Int)= 0.00438855 Iteration 2 RMS(Cart)= 0.00429614 RMS(Int)= 0.00079709 Iteration 3 RMS(Cart)= 0.00003686 RMS(Int)= 0.00079619 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00079619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68615 0.00052 0.00000 0.00361 0.00350 2.68965 R2 2.67701 0.00251 0.00000 0.02003 0.01997 2.69698 R3 2.70528 -0.00242 0.00000 -0.02664 -0.02710 2.67819 R4 2.67903 0.00220 0.00000 0.02013 0.02012 2.69914 R5 2.73115 -0.00369 0.00000 -0.02372 -0.02332 2.70783 R6 2.62478 -0.00178 0.00000 -0.01741 -0.01736 2.60741 R7 2.06158 0.00000 0.00000 0.00048 0.00048 2.06206 R8 2.64649 0.00282 0.00000 0.01781 0.01788 2.66437 R9 2.05732 0.00005 0.00000 0.00060 0.00060 2.05793 R10 2.62433 -0.00195 0.00000 -0.01808 -0.01805 2.60628 R11 2.05693 0.00002 0.00000 0.00025 0.00025 2.05717 R12 2.06116 0.00000 0.00000 0.00021 0.00021 2.06137 R13 2.02246 0.00114 0.00000 0.00241 0.00241 2.02487 R14 5.31337 -0.03460 0.00000 0.21764 0.21727 5.53064 R15 2.02638 0.00119 0.00000 0.00551 0.00551 2.03188 R16 2.03730 0.00016 0.00000 -0.00032 -0.00032 2.03697 R17 4.48379 -0.03818 0.00000 -0.01876 -0.01825 4.46554 R18 2.04160 0.00046 0.00000 0.00472 0.00472 2.04631 R19 2.68356 0.00042 0.00000 0.00057 0.00057 2.68414 R20 2.68107 0.00049 0.00000 -0.00159 -0.00159 2.67948 A1 2.07233 0.00013 0.00000 -0.00082 -0.00062 2.07171 A2 2.19214 -0.00310 0.00000 -0.00714 -0.00855 2.18359 A3 2.01824 0.00296 0.00000 0.00706 0.00785 2.02609 A4 2.05856 0.00009 0.00000 -0.00684 -0.00695 2.05161 A5 2.22576 -0.00295 0.00000 0.00340 0.00296 2.22872 A6 1.99835 0.00285 0.00000 0.00244 0.00248 2.00084 A7 2.13488 -0.00060 0.00000 0.00358 0.00345 2.13832 A8 2.06841 0.00026 0.00000 -0.00881 -0.00881 2.05960 A9 2.07981 0.00034 0.00000 0.00502 0.00502 2.08483 A10 2.08649 0.00053 0.00000 0.00168 0.00166 2.08815 A11 2.09893 -0.00024 0.00000 0.00533 0.00534 2.10427 A12 2.09776 -0.00029 0.00000 -0.00702 -0.00701 2.09075 A13 2.08373 0.00046 0.00000 0.00018 0.00013 2.08386 A14 2.09899 -0.00026 0.00000 -0.00649 -0.00647 2.09252 A15 2.10046 -0.00020 0.00000 0.00631 0.00633 2.10680 A16 2.13001 -0.00063 0.00000 0.00150 0.00126 2.13126 A17 2.06812 0.00028 0.00000 -0.00817 -0.00810 2.06002 A18 2.08494 0.00035 0.00000 0.00643 0.00648 2.09142 A19 2.12804 0.00034 0.00000 0.02648 0.02156 2.14960 A20 1.75231 -0.00114 0.00000 -0.01292 -0.01331 1.73900 A21 2.09388 -0.00092 0.00000 -0.00764 -0.00779 2.08610 A22 1.47951 -0.00034 0.00000 -0.12546 -0.12484 1.35467 A23 2.05088 0.00027 0.00000 -0.00531 -0.00465 2.04623 A24 1.61051 0.00367 0.00000 0.05130 0.05235 1.66287 A25 2.08823 -0.00033 0.00000 0.02397 0.02505 2.11328 A26 1.95330 0.00003 0.00000 0.04908 0.04883 2.00213 A27 2.04551 -0.00139 0.00000 -0.01930 -0.02008 2.02543 A28 1.55933 0.00091 0.00000 -0.06965 -0.06885 1.49047 A29 2.03781 -0.00003 0.00000 -0.00137 -0.00156 2.03626 A30 1.63543 0.00275 0.00000 0.01213 0.01165 1.64708 A31 1.28934 0.00694 0.00000 -0.04518 -0.04594 1.24341 A32 1.89561 -0.00144 0.00000 -0.03353 -0.03525 1.86035 A33 1.97837 -0.00011 0.00000 0.05373 0.05379 2.03216 A34 1.86885 -0.00180 0.00000 -0.04129 -0.04169 1.82716 A35 1.93642 -0.00113 0.00000 0.02082 0.02118 1.95760 A36 2.25520 0.00037 0.00000 0.01325 0.01305 2.26826 D1 0.00280 -0.00009 0.00000 -0.00172 -0.00127 0.00153 D2 -3.10210 0.00043 0.00000 0.03361 0.03438 -3.06772 D3 3.11001 -0.00059 0.00000 -0.03474 -0.03372 3.07628 D4 0.00510 -0.00007 0.00000 0.00059 0.00193 0.00703 D5 -0.02262 -0.00032 0.00000 -0.01926 -0.01953 -0.04216 D6 3.13585 -0.00004 0.00000 -0.00286 -0.00299 3.13286 D7 -3.13320 0.00025 0.00000 0.01078 0.01032 -3.12288 D8 0.02527 0.00052 0.00000 0.02718 0.02687 0.05213 D9 1.47417 -0.00153 0.00000 -0.20322 -0.20382 1.27035 D10 -0.10179 -0.00047 0.00000 -0.05042 -0.04922 -0.15101 D11 -1.82562 -0.00388 0.00000 -0.10130 -0.10096 -1.92658 D12 -1.70087 -0.00206 0.00000 -0.23546 -0.23564 -1.93652 D13 3.00636 -0.00101 0.00000 -0.08267 -0.08105 2.92531 D14 1.28253 -0.00441 0.00000 -0.13355 -0.13279 1.14974 D15 0.01875 0.00044 0.00000 0.02165 0.02134 0.04009 D16 -3.13757 0.00007 0.00000 0.00414 0.00410 -3.13347 D17 3.12837 -0.00012 0.00000 -0.00909 -0.00965 3.11872 D18 -0.02795 -0.00050 0.00000 -0.02660 -0.02689 -0.05483 D19 -1.66666 -0.00003 0.00000 0.11366 0.11358 -1.55308 D20 0.12058 0.00097 0.00000 0.07103 0.07234 0.19291 D21 1.98041 0.00366 0.00000 0.10747 0.10727 2.08768 D22 1.51055 0.00052 0.00000 0.14813 0.14853 1.65907 D23 -2.98540 0.00152 0.00000 0.10550 0.10728 -2.87812 D24 -1.12557 0.00420 0.00000 0.14193 0.14222 -0.98335 D25 -0.02086 -0.00039 0.00000 -0.02082 -0.02088 -0.04174 D26 3.11922 -0.00047 0.00000 -0.02435 -0.02430 3.09491 D27 3.13555 -0.00001 0.00000 -0.00308 -0.00329 3.13226 D28 -0.00756 -0.00009 0.00000 -0.00661 -0.00672 -0.01428 D29 0.00083 -0.00003 0.00000 -0.00061 -0.00047 0.00037 D30 3.14008 -0.00005 0.00000 -0.00313 -0.00309 3.13699 D31 -3.13924 0.00005 0.00000 0.00290 0.00292 -3.13632 D32 0.00000 0.00003 0.00000 0.00039 0.00030 0.00030 D33 0.02095 0.00039 0.00000 0.02065 0.02065 0.04160 D34 -3.13768 0.00011 0.00000 0.00396 0.00368 -3.13400 D35 -3.11829 0.00041 0.00000 0.02319 0.02331 -3.09498 D36 0.00626 0.00013 0.00000 0.00650 0.00634 0.01260 D37 0.11085 0.00121 0.00000 0.05761 0.05673 0.16757 D38 1.90879 0.00153 0.00000 0.00786 0.00878 1.91757 D39 -1.74431 -0.00009 0.00000 0.06055 0.06139 -1.68292 D40 -2.01047 0.00093 0.00000 0.05073 0.04772 -1.96275 D41 -0.21253 0.00125 0.00000 0.00097 -0.00023 -0.21276 D42 2.41755 -0.00037 0.00000 0.05367 0.05238 2.46993 D43 2.22335 0.00097 0.00000 0.05994 0.05913 2.28248 D44 -2.26190 0.00128 0.00000 0.01019 0.01119 -2.25071 D45 0.36818 -0.00034 0.00000 0.06289 0.06380 0.43198 D46 -0.11364 -0.00134 0.00000 -0.06192 -0.06173 -0.17536 D47 -1.94611 -0.00186 0.00000 -0.02419 -0.02464 -1.97075 D48 1.79467 0.00085 0.00000 -0.02097 -0.02096 1.77371 D49 2.01411 -0.00127 0.00000 -0.05635 -0.05640 1.95770 D50 0.18163 -0.00179 0.00000 -0.01862 -0.01932 0.16231 D51 -2.36077 0.00092 0.00000 -0.01541 -0.01564 -2.37641 D52 -2.23100 -0.00118 0.00000 -0.06213 -0.06200 -2.29301 D53 2.21970 -0.00170 0.00000 -0.02440 -0.02492 2.19479 D54 -0.32270 0.00101 0.00000 -0.02119 -0.02124 -0.34394 Item Value Threshold Converged? Maximum Force 0.038181 0.000450 NO RMS Force 0.005159 0.000300 NO Maximum Displacement 0.236872 0.001800 NO RMS Displacement 0.069039 0.001200 NO Predicted change in Energy=-4.561745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915942 0.818881 -0.114899 2 6 0 -0.824687 -0.601486 -0.111850 3 6 0 -2.039104 -1.341186 0.022858 4 6 0 -3.274301 -0.731262 0.100825 5 6 0 -3.358448 0.676148 0.098298 6 6 0 -2.202027 1.423327 0.017298 7 6 0 0.187843 1.706511 -0.163172 8 6 0 0.362365 -1.403299 -0.147506 9 1 0 -1.976985 -2.430556 0.033901 10 1 0 -4.183651 -1.327557 0.159578 11 1 0 -4.331155 1.161595 0.155313 12 1 0 -2.258428 2.512688 0.021964 13 1 0 0.776321 1.862642 -1.044907 14 1 0 0.802149 -1.705069 -1.084221 15 16 0 2.372364 -0.208303 0.193016 16 8 0 3.051961 -0.284439 -1.051910 17 8 0 2.868706 -0.361408 1.512370 18 1 0 0.515297 -2.064231 0.696515 19 1 0 0.431525 2.296557 0.702032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423299 0.000000 3 C 2.438516 1.428325 0.000000 4 C 2.830431 2.462252 1.379783 0.000000 5 C 2.455944 2.845428 2.411638 1.409925 0.000000 6 C 1.427181 2.452267 2.769315 2.408111 1.379183 7 C 1.417236 2.520853 3.779201 4.242508 3.702188 8 C 2.563828 1.432922 2.408305 3.706567 4.269539 9 H 3.421520 2.166687 1.091196 2.138951 3.400618 10 H 3.919242 3.447244 2.148944 1.089007 2.167844 11 H 3.442986 3.933848 3.396316 2.168598 1.088609 12 H 2.165636 3.430976 3.860110 3.400210 2.142136 13 H 2.195019 3.083140 4.396733 4.944551 4.450955 14 H 3.203396 2.193170 3.070953 4.355466 4.937521 15 S 3.458739 3.235532 4.557787 5.671579 5.799433 16 O 4.223690 4.001578 5.309499 6.445932 6.583240 17 O 4.285399 4.041890 5.221610 6.313936 6.469433 18 H 3.319514 2.142109 2.738899 4.061122 4.782619 19 H 2.160224 3.261767 4.449546 4.823099 4.165827 6 7 8 9 10 6 C 0.000000 7 C 2.413347 0.000000 8 C 3.820089 3.114742 0.000000 9 H 3.860484 4.673397 2.561391 0.000000 10 H 3.393293 5.331013 4.557005 2.470178 0.000000 11 H 2.149590 4.562863 5.357193 4.296559 2.493523 12 H 1.090830 2.582333 4.715106 4.951264 4.298011 13 H 3.192466 1.071513 3.412193 5.213068 6.019093 14 H 4.474962 3.586723 1.077919 3.082225 5.152451 15 S 4.859851 2.926690 2.363063 4.886774 6.650953 16 O 5.627083 3.599570 3.050200 5.574504 7.410120 17 O 5.579682 3.777665 3.181583 5.472473 7.245635 18 H 4.473058 3.881338 1.082863 2.604749 4.786554 19 H 2.857794 1.075227 3.796766 5.347235 5.893073 11 12 13 14 15 11 H 0.000000 12 H 2.477787 0.000000 13 H 5.293233 3.281840 0.000000 14 H 6.008746 5.327312 3.568022 0.000000 15 S 6.842165 5.373759 2.892857 2.517383 0.000000 16 O 7.619633 6.097323 3.128665 2.660994 1.420383 17 O 7.483258 6.063764 3.982981 3.580275 1.417918 18 H 5.846961 5.394141 4.303606 1.839103 2.673327 19 H 4.926476 2.782993 1.832747 4.397849 3.209405 16 17 18 19 16 O 0.000000 17 O 2.571972 0.000000 18 H 3.557993 3.017244 0.000000 19 H 4.074867 3.696117 4.361597 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 -1.011743 0.807672 -0.115992 2 6 0 -0.816854 -0.601294 -0.167096 3 6 0 -1.970558 -1.432979 -0.035271 4 6 0 -3.244937 -0.919104 0.089988 5 6 0 -3.431780 0.477455 0.140993 6 6 0 -2.335223 1.310416 0.064273 7 6 0 0.022812 1.775570 -0.153780 8 6 0 0.424513 -1.311462 -0.256177 9 1 0 -1.828734 -2.514494 -0.065611 10 1 0 -4.106686 -1.582650 0.145057 11 1 0 -4.435818 0.887402 0.235443 12 1 0 -2.470987 2.391790 0.110192 13 1 0 0.578036 2.005733 -1.040849 14 1 0 0.863700 -1.546713 -1.212044 15 16 0 2.349020 0.016016 0.087540 16 8 0 3.003790 0.034224 -1.172790 17 8 0 2.885191 -0.146410 1.390088 18 1 0 0.644564 -1.988628 0.559675 19 1 0 0.242379 2.351143 0.727480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3052490 0.5253582 0.4749968 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 325.8819037356 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011404 0.000475 -0.005145 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.795246329808E-01 A.U. after 21 cycles NFock= 20 Conv=0.27D-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 0.014040262 0.012294467 -0.006428355 2 6 0.013149125 -0.011846773 -0.008017067 3 6 -0.010635002 -0.001315348 0.009529407 4 6 0.005479476 -0.009488317 -0.000035446 5 6 0.004551867 0.010347363 -0.000140291 6 6 -0.011742594 0.000230924 0.009594291 7 6 0.011383386 -0.023875516 0.003714934 8 6 0.013333670 0.018988539 0.003896501 9 1 0.000082291 -0.000107172 -0.000285655 10 1 -0.000231689 0.000034486 -0.000638522 11 1 -0.000201137 -0.000086565 -0.000535041 12 1 0.000131790 0.000121231 -0.000254534 13 1 0.004690596 -0.006449600 0.001201870 14 1 0.002156482 0.004728398 -0.000531638 15 16 -0.037265239 0.005323780 -0.003561399 16 8 0.001346730 -0.000323841 -0.000236704 17 8 -0.000136935 -0.001211679 0.000739654 18 1 -0.003832363 -0.007089392 -0.003959555 19 1 -0.006300715 0.009725015 -0.004052449 ------------------------------------------------------------------- Cartesian Forces: Max 0.037265239 RMS 0.008861469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021443179 RMS 0.004102396 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 --- -0.06716 -0.01124 0.00387 0.00426 0.00900 Eigenvalues --- 0.01072 0.01144 0.01241 0.01747 0.02187 Eigenvalues --- 0.02207 0.02645 0.02693 0.02786 0.02948 Eigenvalues --- 0.03381 0.03458 0.03562 0.04188 0.04438 Eigenvalues --- 0.04874 0.05003 0.05159 0.06180 0.08663 Eigenvalues --- 0.10607 0.10906 0.11256 0.11265 0.12889 Eigenvalues --- 0.15037 0.15296 0.16438 0.22802 0.25706 Eigenvalues --- 0.25773 0.26207 0.26487 0.27030 0.27151 Eigenvalues --- 0.27770 0.28123 0.38760 0.39891 0.47166 Eigenvalues --- 0.50012 0.51301 0.52503 0.53404 0.54310 Eigenvalues --- 0.68156 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.61117 -0.57792 0.21790 0.19784 -0.17066 A31 A22 D19 A28 D45 1 0.15833 0.15624 -0.14947 0.12359 -0.07700 RFO step: Lambda0=4.005042467D-03 Lambda=-3.75137583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.07808535 RMS(Int)= 0.00694735 Iteration 2 RMS(Cart)= 0.00679947 RMS(Int)= 0.00089575 Iteration 3 RMS(Cart)= 0.00008021 RMS(Int)= 0.00089230 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00089230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68965 0.00705 0.00000 0.00922 0.00888 2.69853 R2 2.69698 0.00784 0.00000 0.04878 0.04874 2.74572 R3 2.67819 -0.01024 0.00000 -0.04397 -0.04407 2.63411 R4 2.69914 0.00709 0.00000 0.04500 0.04495 2.74410 R5 2.70783 -0.01023 0.00000 -0.04844 -0.04861 2.65922 R6 2.60741 -0.00475 0.00000 -0.03943 -0.03939 2.56802 R7 2.06206 0.00011 0.00000 0.00032 0.00032 2.06238 R8 2.66437 0.00835 0.00000 0.04543 0.04553 2.70990 R9 2.05793 0.00014 0.00000 0.00087 0.00087 2.05880 R10 2.60628 -0.00518 0.00000 -0.04086 -0.04081 2.56547 R11 2.05717 0.00011 0.00000 0.00069 0.00069 2.05786 R12 2.06137 0.00011 0.00000 0.00031 0.00031 2.06168 R13 2.02487 0.00065 0.00000 0.00960 0.00960 2.03447 R14 5.53064 -0.02144 0.00000 -0.13473 -0.13454 5.39610 R15 2.03188 0.00065 0.00000 0.01176 0.01176 2.04364 R16 2.03697 0.00002 0.00000 0.00169 0.00169 2.03867 R17 4.46554 -0.02114 0.00000 -0.05992 -0.05983 4.40571 R18 2.04631 0.00070 0.00000 0.00818 0.00818 2.05450 R19 2.68414 0.00087 0.00000 0.00447 0.00447 2.68861 R20 2.67948 0.00077 0.00000 0.00124 0.00124 2.68072 A1 2.07171 -0.00107 0.00000 -0.00732 -0.00723 2.06449 A2 2.18359 -0.00048 0.00000 -0.00057 -0.00189 2.18171 A3 2.02609 0.00149 0.00000 0.00579 0.00637 2.03246 A4 2.05161 -0.00075 0.00000 -0.00430 -0.00424 2.04737 A5 2.22872 -0.00149 0.00000 -0.01303 -0.01442 2.21430 A6 2.00084 0.00218 0.00000 0.01492 0.01553 2.01637 A7 2.13832 -0.00055 0.00000 0.00008 -0.00018 2.13814 A8 2.05960 0.00015 0.00000 -0.01538 -0.01534 2.04425 A9 2.08483 0.00038 0.00000 0.01472 0.01476 2.09959 A10 2.08815 0.00143 0.00000 0.00454 0.00447 2.09262 A11 2.10427 -0.00058 0.00000 0.01202 0.01205 2.11632 A12 2.09075 -0.00085 0.00000 -0.01657 -0.01654 2.07422 A13 2.08386 0.00135 0.00000 0.00425 0.00418 2.08804 A14 2.09252 -0.00083 0.00000 -0.01679 -0.01676 2.07576 A15 2.10680 -0.00053 0.00000 0.01254 0.01258 2.11937 A16 2.13126 -0.00046 0.00000 0.00113 0.00090 2.13216 A17 2.06002 0.00005 0.00000 -0.01607 -0.01600 2.04402 A18 2.09142 0.00040 0.00000 0.01449 0.01455 2.10597 A19 2.14960 0.00060 0.00000 0.01968 0.01733 2.16693 A20 1.73900 -0.00135 0.00000 -0.00333 -0.00379 1.73522 A21 2.08610 -0.00094 0.00000 -0.01616 -0.01871 2.06739 A22 1.35467 -0.00257 0.00000 -0.10577 -0.10436 1.25030 A23 2.04623 0.00024 0.00000 -0.00473 -0.00004 2.04619 A24 1.66287 0.00598 0.00000 0.13565 0.13561 1.79848 A25 2.11328 0.00045 0.00000 0.03131 0.03039 2.14367 A26 2.00213 -0.00112 0.00000 -0.01848 -0.01923 1.98291 A27 2.02543 -0.00109 0.00000 -0.01600 -0.01588 2.00955 A28 1.49047 -0.00040 0.00000 -0.05351 -0.05291 1.43756 A29 2.03626 -0.00025 0.00000 -0.01087 -0.00984 2.02642 A30 1.64708 0.00349 0.00000 0.06324 0.06398 1.71106 A31 1.24341 0.00383 0.00000 0.01159 0.01022 1.25363 A32 1.86035 -0.00167 0.00000 -0.05185 -0.05188 1.80848 A33 2.03216 0.00106 0.00000 0.05448 0.05428 2.08644 A34 1.82716 -0.00165 0.00000 -0.04651 -0.04670 1.78046 A35 1.95760 -0.00028 0.00000 0.02622 0.02566 1.98326 A36 2.26826 0.00021 0.00000 0.00363 0.00391 2.27216 D1 0.00153 -0.00034 0.00000 -0.00829 -0.00831 -0.00679 D2 -3.06772 0.00071 0.00000 0.03404 0.03369 -3.03403 D3 3.07628 -0.00132 0.00000 -0.04749 -0.04750 3.02878 D4 0.00703 -0.00026 0.00000 -0.00516 -0.00550 0.00153 D5 -0.04216 -0.00040 0.00000 -0.01707 -0.01705 -0.05921 D6 3.13286 0.00001 0.00000 -0.00190 -0.00202 3.13084 D7 -3.12288 0.00054 0.00000 0.01882 0.01905 -3.10383 D8 0.05213 0.00096 0.00000 0.03399 0.03408 0.08622 D9 1.27035 -0.00511 0.00000 -0.18680 -0.18704 1.08331 D10 -0.15101 -0.00121 0.00000 -0.05953 -0.05962 -0.21063 D11 -1.92658 -0.00720 0.00000 -0.21361 -0.21258 -2.13916 D12 -1.93652 -0.00614 0.00000 -0.22553 -0.22604 -2.16256 D13 2.92531 -0.00225 0.00000 -0.09826 -0.09862 2.82669 D14 1.14974 -0.00824 0.00000 -0.25233 -0.25158 0.89816 D15 0.04009 0.00089 0.00000 0.02882 0.02890 0.06899 D16 -3.13347 0.00018 0.00000 0.00797 0.00823 -3.12523 D17 3.11872 -0.00017 0.00000 -0.00907 -0.00946 3.10926 D18 -0.05483 -0.00087 0.00000 -0.02991 -0.03013 -0.08497 D19 -1.55308 0.00320 0.00000 0.14928 0.14962 -1.40346 D20 0.19291 0.00217 0.00000 0.08482 0.08409 0.27701 D21 2.08768 0.00520 0.00000 0.14354 0.14309 2.23077 D22 1.65907 0.00433 0.00000 0.19120 0.19165 1.85072 D23 -2.87812 0.00329 0.00000 0.12674 0.12612 -2.75200 D24 -0.98335 0.00633 0.00000 0.18546 0.18511 -0.79823 D25 -0.04174 -0.00073 0.00000 -0.02412 -0.02428 -0.06602 D26 3.09491 -0.00088 0.00000 -0.02805 -0.02819 3.06672 D27 3.13226 -0.00001 0.00000 -0.00244 -0.00243 3.12983 D28 -0.01428 -0.00016 0.00000 -0.00637 -0.00634 -0.02062 D29 0.00037 -0.00010 0.00000 -0.00226 -0.00226 -0.00190 D30 3.13699 -0.00009 0.00000 -0.00301 -0.00295 3.13404 D31 -3.13632 0.00005 0.00000 0.00156 0.00147 -3.13485 D32 0.00030 0.00006 0.00000 0.00081 0.00079 0.00109 D33 0.04160 0.00069 0.00000 0.02294 0.02308 0.06468 D34 -3.13400 0.00026 0.00000 0.00693 0.00695 -3.12705 D35 -3.09498 0.00068 0.00000 0.02378 0.02387 -3.07112 D36 0.01260 0.00025 0.00000 0.00777 0.00773 0.02034 D37 0.16757 0.00193 0.00000 0.07011 0.07054 0.23812 D38 1.91757 0.00155 0.00000 0.03762 0.03773 1.95530 D39 -1.68292 0.00086 0.00000 0.04692 0.04668 -1.63625 D40 -1.96275 0.00126 0.00000 0.05607 0.05418 -1.90857 D41 -0.21276 0.00089 0.00000 0.02357 0.02137 -0.19138 D42 2.46993 0.00020 0.00000 0.03288 0.03032 2.50025 D43 2.28248 0.00219 0.00000 0.08717 0.08997 2.37245 D44 -2.25071 0.00181 0.00000 0.05468 0.05717 -2.19354 D45 0.43198 0.00113 0.00000 0.06398 0.06611 0.49809 D46 -0.17536 -0.00215 0.00000 -0.07614 -0.07660 -0.25196 D47 -1.97075 -0.00156 0.00000 -0.03612 -0.03657 -2.00732 D48 1.77371 0.00024 0.00000 -0.01810 -0.01828 1.75543 D49 1.95770 -0.00206 0.00000 -0.07112 -0.07048 1.88722 D50 0.16231 -0.00147 0.00000 -0.03111 -0.03045 0.13187 D51 -2.37641 0.00033 0.00000 -0.01309 -0.01216 -2.38857 D52 -2.29301 -0.00251 0.00000 -0.08774 -0.08829 -2.38130 D53 2.19479 -0.00192 0.00000 -0.04772 -0.04826 2.14653 D54 -0.34394 -0.00012 0.00000 -0.02971 -0.02997 -0.37391 Item Value Threshold Converged? Maximum Force 0.021443 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.263180 0.001800 NO RMS Displacement 0.081449 0.001200 NO Predicted change in Energy=-2.288009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892009 0.812481 -0.166662 2 6 0 -0.808106 -0.613052 -0.166888 3 6 0 -2.040484 -1.352908 0.039249 4 6 0 -3.249397 -0.741990 0.148925 5 6 0 -3.329936 0.689750 0.142788 6 6 0 -2.194661 1.425504 0.029384 7 6 0 0.199533 1.677685 -0.221000 8 6 0 0.364115 -1.389834 -0.218997 9 1 0 -1.970543 -2.441928 0.054227 10 1 0 -4.169090 -1.319781 0.234158 11 1 0 -4.307407 1.162768 0.224441 12 1 0 -2.235153 2.515723 0.036461 13 1 0 0.894143 1.723602 -1.042256 14 1 0 0.893278 -1.589004 -1.137779 15 16 0 2.301784 -0.190473 0.273345 16 8 0 3.003246 -0.240423 -0.963455 17 8 0 2.768665 -0.383496 1.598908 18 1 0 0.452014 -2.145946 0.557246 19 1 0 0.323814 2.400874 0.573409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428000 0.000000 3 C 2.459737 1.452114 0.000000 4 C 2.841347 2.465007 1.358940 0.000000 5 C 2.460551 2.855315 2.417821 1.434017 0.000000 6 C 1.452974 2.473211 2.782704 2.413460 1.357588 7 C 1.393913 2.503146 3.777552 4.229277 3.683138 8 C 2.535897 1.407198 2.418709 3.689516 4.254594 9 H 3.435579 2.178287 1.091366 2.129371 3.415143 10 H 3.930198 3.457819 2.137767 1.089469 2.179620 11 H 3.455518 3.943575 3.391439 2.180182 1.088973 12 H 2.178607 3.444859 3.873527 3.413801 2.131674 13 H 2.187955 3.020575 4.387095 4.966586 4.507330 14 H 3.146021 2.188566 3.169874 4.419818 4.966701 15 S 3.376364 3.169195 4.501261 5.579897 5.701589 16 O 4.112967 3.911493 5.261393 6.370596 6.496014 17 O 4.236523 3.995500 5.147835 6.200647 6.361217 18 H 3.329074 2.112354 2.666417 3.979731 4.745113 19 H 2.132820 3.303488 4.468346 4.777616 4.057496 6 7 8 9 10 6 C 0.000000 7 C 2.420424 0.000000 8 C 3.812500 3.071931 0.000000 9 H 3.874000 4.664352 2.575302 0.000000 10 H 3.387756 5.317597 4.556336 2.474913 0.000000 11 H 2.137936 4.558076 5.341865 4.299272 2.486419 12 H 1.090994 2.587719 4.698386 4.964739 4.300034 13 H 3.282984 1.076593 3.263766 5.173040 6.043819 14 H 4.470448 3.463095 1.078816 3.217115 5.251882 15 S 4.784237 2.855495 2.331401 4.834236 6.568796 16 O 5.547908 3.477238 2.973277 5.533613 7.351305 17 O 5.510943 3.763106 3.177948 5.392890 7.132434 18 H 4.476471 3.910188 1.087192 2.491870 4.705480 19 H 2.755000 1.081450 3.872854 5.383897 5.843334 11 12 13 14 15 11 H 0.000000 12 H 2.481946 0.000000 13 H 5.382859 3.403466 0.000000 14 H 6.039455 5.292893 3.313984 0.000000 15 S 6.746484 5.288044 2.715869 2.435375 0.000000 16 O 7.538281 6.003082 2.883040 2.510185 1.422750 17 O 7.372305 5.990401 3.863863 3.529842 1.418574 18 H 5.806069 5.405853 4.210379 1.837936 2.706681 19 H 4.806546 2.617216 1.842374 4.378537 3.273757 16 17 18 19 16 O 0.000000 17 O 2.577052 0.000000 18 H 3.528786 3.091627 0.000000 19 H 4.064204 3.844692 4.548656 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 -0.971105 0.809571 -0.168975 2 6 0 -0.787075 -0.604328 -0.247756 3 6 0 -1.957348 -1.440548 -0.048177 4 6 0 -3.202318 -0.924638 0.126759 5 6 0 -3.383629 0.496014 0.199429 6 6 0 -2.307022 1.316392 0.094829 7 6 0 0.054605 1.752707 -0.206502 8 6 0 0.434769 -1.291053 -0.373109 9 1 0 -1.810465 -2.521039 -0.093396 10 1 0 -4.075974 -1.570713 0.205848 11 1 0 -4.388996 0.892657 0.332740 12 1 0 -2.423947 2.399062 0.161329 13 1 0 0.718592 1.890665 -1.042649 14 1 0 0.948049 -1.404109 -1.315237 15 16 0 2.297435 0.017679 0.130006 16 8 0 2.962186 0.082014 -1.126252 17 8 0 2.817417 -0.209191 1.430199 18 1 0 0.599597 -2.077812 0.358894 19 1 0 0.152099 2.441136 0.621805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2824687 0.5404313 0.4886125 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 327.2545261606 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009213 0.001644 0.000898 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.588889551850E-01 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0017 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 0.011297110 0.018188090 -0.006565888 2 6 0.009375334 -0.015153182 -0.007440345 3 6 -0.001167170 -0.002377627 0.009396301 4 6 -0.001085709 -0.003035762 0.000144585 5 6 -0.001452298 0.002816045 0.000336801 6 6 -0.001711897 0.002374770 0.009108914 7 6 0.002781189 -0.017196025 0.003250672 8 6 0.000539039 0.008627466 0.003217418 9 1 0.000317359 -0.000118570 -0.000102386 10 1 -0.000382287 0.000359910 -0.000284325 11 1 -0.000364494 -0.000399736 -0.000205127 12 1 0.000363083 0.000145208 -0.000238247 13 1 0.004724236 -0.006856606 0.005072679 14 1 0.003323531 0.005759153 -0.000216012 15 16 -0.021649035 0.006155550 -0.000692668 16 8 0.002049241 0.000465256 0.000184054 17 8 -0.000516455 -0.001121556 0.000315000 18 1 -0.002007733 -0.008118418 -0.006492560 19 1 -0.004433043 0.009486032 -0.008788865 ------------------------------------------------------------------- Cartesian Forces: Max 0.021649035 RMS 0.006533802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013835708 RMS 0.003389137 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 --- -0.06853 -0.00450 0.00419 0.00881 0.00901 Eigenvalues --- 0.01097 0.01158 0.01245 0.01747 0.02181 Eigenvalues --- 0.02206 0.02644 0.02686 0.02783 0.02955 Eigenvalues --- 0.03377 0.03490 0.03564 0.04194 0.04426 Eigenvalues --- 0.04864 0.05026 0.05154 0.06202 0.08664 Eigenvalues --- 0.10540 0.10905 0.11226 0.11266 0.12612 Eigenvalues --- 0.15024 0.15303 0.16350 0.23113 0.25706 Eigenvalues --- 0.25772 0.26201 0.26488 0.27037 0.27154 Eigenvalues --- 0.27769 0.28121 0.38973 0.39656 0.47128 Eigenvalues --- 0.50012 0.51302 0.52419 0.53402 0.54290 Eigenvalues --- 0.68324 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.59343 -0.57471 0.22903 0.20784 -0.18099 D19 A31 A22 A28 D45 1 -0.15917 0.15832 0.15711 0.12057 -0.08585 RFO step: Lambda0=1.704639335D-04 Lambda=-3.02010731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.06742936 RMS(Int)= 0.00564538 Iteration 2 RMS(Cart)= 0.00742124 RMS(Int)= 0.00061709 Iteration 3 RMS(Cart)= 0.00001600 RMS(Int)= 0.00061697 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69853 0.01237 0.00000 0.03442 0.03406 2.73259 R2 2.74572 0.00411 0.00000 0.01150 0.01144 2.75716 R3 2.63411 -0.01030 0.00000 -0.02823 -0.02840 2.60571 R4 2.74410 0.00386 0.00000 0.00871 0.00868 2.75278 R5 2.65922 -0.00771 0.00000 -0.03125 -0.03138 2.62784 R6 2.56802 0.00225 0.00000 0.00002 0.00010 2.56813 R7 2.06238 0.00014 0.00000 -0.00007 -0.00007 2.06232 R8 2.70990 0.00436 0.00000 0.00972 0.00981 2.71971 R9 2.05880 0.00011 0.00000 -0.00010 -0.00010 2.05870 R10 2.56547 0.00240 0.00000 0.00022 0.00023 2.56570 R11 2.05786 0.00014 0.00000 0.00000 0.00000 2.05786 R12 2.06168 0.00013 0.00000 0.00002 0.00002 2.06170 R13 2.03447 -0.00111 0.00000 0.00265 0.00265 2.03711 R14 5.39610 -0.01384 0.00000 -0.24845 -0.24809 5.14802 R15 2.04364 -0.00062 0.00000 0.00605 0.00605 2.04969 R16 2.03867 0.00075 0.00000 0.00356 0.00356 2.04223 R17 4.40571 -0.00857 0.00000 0.00104 0.00096 4.40667 R18 2.05450 0.00085 0.00000 0.00403 0.00403 2.05853 R19 2.68861 0.00083 0.00000 0.00442 0.00442 2.69303 R20 2.68072 0.00028 0.00000 0.00137 0.00137 2.68209 A1 2.06449 -0.00120 0.00000 -0.00840 -0.00815 2.05634 A2 2.18171 0.00095 0.00000 0.00314 0.00225 2.18396 A3 2.03246 0.00015 0.00000 0.00323 0.00359 2.03605 A4 2.04737 -0.00059 0.00000 -0.00095 -0.00096 2.04640 A5 2.21430 -0.00051 0.00000 -0.01449 -0.01539 2.19891 A6 2.01637 0.00101 0.00000 0.01385 0.01466 2.03103 A7 2.13814 -0.00035 0.00000 0.00044 0.00029 2.13843 A8 2.04425 -0.00017 0.00000 -0.00315 -0.00307 2.04118 A9 2.09959 0.00050 0.00000 0.00242 0.00247 2.10206 A10 2.09262 0.00113 0.00000 0.00214 0.00216 2.09478 A11 2.11632 -0.00006 0.00000 0.00240 0.00239 2.11871 A12 2.07422 -0.00107 0.00000 -0.00453 -0.00454 2.06967 A13 2.08804 0.00115 0.00000 0.00299 0.00294 2.09098 A14 2.07576 -0.00110 0.00000 -0.00496 -0.00494 2.07082 A15 2.11937 -0.00005 0.00000 0.00199 0.00201 2.12138 A16 2.13216 -0.00019 0.00000 0.00294 0.00279 2.13495 A17 2.04402 -0.00033 0.00000 -0.00398 -0.00392 2.04011 A18 2.10597 0.00052 0.00000 0.00101 0.00110 2.10707 A19 2.16693 0.00096 0.00000 0.02004 0.01961 2.18654 A20 1.73522 -0.00181 0.00000 0.00597 0.00465 1.73987 A21 2.06739 -0.00043 0.00000 -0.01172 -0.01366 2.05373 A22 1.25030 -0.00275 0.00000 -0.04260 -0.04097 1.20933 A23 2.04619 -0.00060 0.00000 -0.01228 -0.01123 2.03496 A24 1.79848 0.00579 0.00000 0.09088 0.09072 1.88921 A25 2.14367 0.00047 0.00000 0.01429 0.01350 2.15716 A26 1.98291 -0.00412 0.00000 -0.06159 -0.06166 1.92124 A27 2.00955 0.00054 0.00000 0.01235 0.01297 2.02253 A28 1.43756 0.00052 0.00000 -0.00834 -0.00910 1.42846 A29 2.02642 -0.00109 0.00000 -0.01720 -0.01721 2.00920 A30 1.71106 0.00382 0.00000 0.04990 0.05145 1.76251 A31 1.25363 0.00421 0.00000 0.03777 0.03679 1.29042 A32 1.80848 -0.00215 0.00000 -0.03835 -0.03839 1.77009 A33 2.08644 0.00135 0.00000 0.03140 0.03123 2.11767 A34 1.78046 -0.00147 0.00000 -0.01920 -0.01894 1.76152 A35 1.98326 -0.00021 0.00000 0.01294 0.01242 1.99569 A36 2.27216 0.00003 0.00000 -0.00563 -0.00558 2.26658 D1 -0.00679 -0.00046 0.00000 -0.00864 -0.00914 -0.01592 D2 -3.03403 0.00051 0.00000 0.00787 0.00707 -3.02697 D3 3.02878 -0.00164 0.00000 -0.03214 -0.03310 2.99568 D4 0.00153 -0.00067 0.00000 -0.01563 -0.01690 -0.01536 D5 -0.05921 -0.00010 0.00000 -0.00092 -0.00066 -0.05987 D6 3.13084 -0.00003 0.00000 -0.00008 -0.00006 3.13078 D7 -3.10383 0.00093 0.00000 0.02050 0.02126 -3.08256 D8 0.08622 0.00099 0.00000 0.02135 0.02186 0.10808 D9 1.08331 -0.00643 0.00000 -0.09698 -0.09725 0.98605 D10 -0.21063 -0.00190 0.00000 -0.04901 -0.04976 -0.26039 D11 -2.13916 -0.00753 0.00000 -0.15736 -0.15666 -2.29582 D12 -2.16256 -0.00767 0.00000 -0.12073 -0.12161 -2.28417 D13 2.82669 -0.00314 0.00000 -0.07276 -0.07411 2.75258 D14 0.89816 -0.00876 0.00000 -0.18111 -0.18101 0.71714 D15 0.06899 0.00076 0.00000 0.01324 0.01367 0.08266 D16 -3.12523 0.00033 0.00000 0.00707 0.00727 -3.11797 D17 3.10926 -0.00019 0.00000 -0.00316 -0.00284 3.10642 D18 -0.08497 -0.00062 0.00000 -0.00933 -0.00925 -0.09421 D19 -1.40346 0.00492 0.00000 0.11463 0.11447 -1.28899 D20 0.27701 0.00296 0.00000 0.06820 0.06634 0.34335 D21 2.23077 0.00542 0.00000 0.09857 0.09799 2.32876 D22 1.85072 0.00597 0.00000 0.13169 0.13141 1.98213 D23 -2.75200 0.00401 0.00000 0.08526 0.08328 -2.66872 D24 -0.79823 0.00647 0.00000 0.11564 0.11494 -0.68330 D25 -0.06602 -0.00055 0.00000 -0.00803 -0.00812 -0.07414 D26 3.06672 -0.00054 0.00000 -0.00689 -0.00705 3.05967 D27 3.12983 -0.00008 0.00000 -0.00151 -0.00134 3.12849 D28 -0.02062 -0.00008 0.00000 -0.00036 -0.00027 -0.02088 D29 -0.00190 -0.00012 0.00000 -0.00230 -0.00251 -0.00440 D30 3.13404 0.00005 0.00000 0.00123 0.00121 3.13525 D31 -3.13485 -0.00012 0.00000 -0.00345 -0.00358 -3.13843 D32 0.00109 0.00004 0.00000 0.00008 0.00013 0.00122 D33 0.06468 0.00047 0.00000 0.00696 0.00706 0.07174 D34 -3.12705 0.00038 0.00000 0.00595 0.00631 -3.12075 D35 -3.07112 0.00030 0.00000 0.00337 0.00326 -3.06786 D36 0.02034 0.00021 0.00000 0.00236 0.00251 0.02284 D37 0.23812 0.00273 0.00000 0.05995 0.06080 0.29892 D38 1.95530 0.00263 0.00000 0.05816 0.05800 2.01330 D39 -1.63625 0.00114 0.00000 0.03159 0.03134 -1.60491 D40 -1.90857 0.00115 0.00000 0.03979 0.04006 -1.86851 D41 -0.19138 0.00104 0.00000 0.03800 0.03726 -0.15413 D42 2.50025 -0.00045 0.00000 0.01144 0.01060 2.51085 D43 2.37245 0.00357 0.00000 0.08066 0.08237 2.45483 D44 -2.19354 0.00346 0.00000 0.07888 0.07957 -2.11398 D45 0.49809 0.00197 0.00000 0.05231 0.05291 0.55100 D46 -0.25196 -0.00277 0.00000 -0.06453 -0.06533 -0.31729 D47 -2.00732 -0.00156 0.00000 -0.03524 -0.03562 -2.04294 D48 1.75543 0.00015 0.00000 -0.01949 -0.01979 1.73564 D49 1.88722 -0.00252 0.00000 -0.05985 -0.05997 1.82725 D50 0.13187 -0.00131 0.00000 -0.03056 -0.03026 0.10160 D51 -2.38857 0.00040 0.00000 -0.01481 -0.01443 -2.40300 D52 -2.38130 -0.00389 0.00000 -0.08211 -0.08245 -2.46376 D53 2.14653 -0.00268 0.00000 -0.05282 -0.05275 2.09378 D54 -0.37391 -0.00098 0.00000 -0.03707 -0.03691 -0.41083 Item Value Threshold Converged? Maximum Force 0.013836 0.000450 NO RMS Force 0.003389 0.000300 NO Maximum Displacement 0.244533 0.001800 NO RMS Displacement 0.070606 0.001200 NO Predicted change in Energy=-1.612758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862661 0.797014 -0.200345 2 6 0 -0.800129 -0.647651 -0.203928 3 6 0 -2.039977 -1.369565 0.048293 4 6 0 -3.236534 -0.740387 0.187040 5 6 0 -3.299485 0.697412 0.177180 6 6 0 -2.160121 1.421819 0.034124 7 6 0 0.228170 1.638602 -0.256322 8 6 0 0.356824 -1.415285 -0.281021 9 1 0 -1.982829 -2.459238 0.067031 10 1 0 -4.163222 -1.301918 0.300016 11 1 0 -4.270691 1.178238 0.284054 12 1 0 -2.188022 2.512420 0.043989 13 1 0 0.979047 1.634005 -1.029777 14 1 0 0.934490 -1.537015 -1.186224 15 16 0 2.207988 -0.137272 0.333532 16 8 0 2.954212 -0.141414 -0.880558 17 8 0 2.642518 -0.341402 1.669170 18 1 0 0.428892 -2.239267 0.427845 19 1 0 0.275335 2.450459 0.461403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446022 0.000000 3 C 2.478298 1.456708 0.000000 4 C 2.854636 2.469317 1.358994 0.000000 5 C 2.467906 2.863778 2.423916 1.439211 0.000000 6 C 1.459027 2.487761 2.794004 2.420162 1.357711 7 C 1.378882 2.507408 3.779729 4.226149 3.676698 8 C 2.527433 1.390591 2.419751 3.686026 4.247591 9 H 3.453903 2.180377 1.091332 2.130875 3.422011 10 H 3.943296 3.463007 2.139184 1.089417 2.181388 11 H 3.463329 3.951810 3.394550 2.181746 1.088970 12 H 2.181490 3.460312 3.884810 3.420614 2.132450 13 H 2.186412 3.008895 4.392969 4.988938 4.543103 14 H 3.106349 2.182837 3.224830 4.462949 4.977759 15 S 3.253736 3.098082 4.432281 5.479783 5.572558 16 O 3.988966 3.848269 5.226188 6.310616 6.397747 17 O 4.132476 3.931170 5.060645 6.076113 6.213901 18 H 3.358830 2.107812 2.644950 3.967364 4.752654 19 H 2.113487 3.346278 4.485969 4.752894 3.991653 6 7 8 9 10 6 C 0.000000 7 C 2.415634 0.000000 8 C 3.805717 3.056696 0.000000 9 H 3.885243 4.667479 2.585527 0.000000 10 H 3.391438 5.314178 4.558647 2.479473 0.000000 11 H 2.139230 4.554524 5.334751 4.302632 2.482535 12 H 1.091003 2.586837 4.691347 4.975944 4.303039 13 H 3.321338 1.077994 3.200932 5.170138 6.068848 14 H 4.452030 3.383512 1.080699 3.306341 5.315153 15 S 4.647664 2.724213 2.331909 4.798488 6.476869 16 O 5.425564 3.315031 2.954424 5.535757 7.307420 17 O 5.371002 3.668380 3.190747 5.333471 7.008228 18 H 4.501284 3.942873 1.089326 2.448463 4.688547 19 H 2.678080 1.084650 3.937234 5.418483 5.814393 11 12 13 14 15 11 H 0.000000 12 H 2.484992 0.000000 13 H 5.430804 3.457588 0.000000 14 H 6.052126 5.259414 3.175190 0.000000 15 S 6.611074 5.140973 2.550750 2.427084 0.000000 16 O 7.436197 5.860050 2.660010 2.473947 1.425090 17 O 7.212511 5.841201 3.735463 3.535552 1.419301 18 H 5.812581 5.438209 4.174873 1.831395 2.755442 19 H 4.724019 2.499240 1.839953 4.364529 3.232313 16 17 18 19 16 O 0.000000 17 O 2.576482 0.000000 18 H 3.534140 3.169057 0.000000 19 H 3.961697 3.854445 4.692360 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 -0.908348 0.802492 -0.214448 2 6 0 -0.767408 -0.633912 -0.303107 3 6 0 -1.956042 -1.437535 -0.051437 4 6 0 -3.179207 -0.885566 0.163181 5 6 0 -3.320683 0.544716 0.238047 6 6 0 -2.228458 1.339095 0.098804 7 6 0 0.132253 1.706112 -0.258449 8 6 0 0.426034 -1.329560 -0.462835 9 1 0 -1.838990 -2.521604 -0.097251 10 1 0 -4.069184 -1.503907 0.274651 11 1 0 -4.312070 0.963287 0.404799 12 1 0 -2.315330 2.424152 0.172233 13 1 0 0.853459 1.786837 -1.055578 14 1 0 0.975960 -1.368065 -1.392356 15 16 0 2.226100 0.014813 0.161844 16 8 0 2.926514 0.120185 -1.074763 17 8 0 2.719685 -0.238282 1.468263 18 1 0 0.568759 -2.186233 0.194715 19 1 0 0.161368 2.478249 0.502750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2524930 0.5605891 0.5060072 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 328.7416562479 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001973 0.002397 0.004772 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.441771955986E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0013 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 0.004378361 0.005004117 -0.004798142 2 6 0.002395273 -0.003005766 -0.004696633 3 6 -0.003186481 0.000371374 0.008150579 4 6 0.001997197 -0.003022090 -0.000275271 5 6 0.001879453 0.003143360 0.000100375 6 6 -0.003831818 -0.000723490 0.007778902 7 6 0.005036676 -0.010680998 0.002670574 8 6 0.002946348 0.003286303 0.002021502 9 1 0.000205748 0.000047914 -0.000009268 10 1 -0.000158694 0.000313674 -0.000094394 11 1 -0.000164056 -0.000317754 -0.000078800 12 1 0.000106867 -0.000015118 -0.000347223 13 1 0.002892096 -0.004722968 0.004211083 14 1 0.003463339 0.005584946 0.000503019 15 16 -0.017133146 0.003549460 0.000039007 16 8 0.002147136 0.000919972 0.001039998 17 8 -0.000695788 -0.000646991 -0.000029960 18 1 -0.001081321 -0.006502192 -0.007079306 19 1 -0.001197191 0.007416247 -0.009106042 ------------------------------------------------------------------- Cartesian Forces: Max 0.017133146 RMS 0.004377110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010604566 RMS 0.002492699 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 --- -0.06846 0.00084 0.00429 0.00819 0.01068 Eigenvalues --- 0.01113 0.01236 0.01314 0.01746 0.02203 Eigenvalues --- 0.02211 0.02644 0.02715 0.02801 0.02957 Eigenvalues --- 0.03394 0.03500 0.03583 0.04215 0.04441 Eigenvalues --- 0.04874 0.05046 0.05181 0.06217 0.08729 Eigenvalues --- 0.10497 0.10905 0.11195 0.11264 0.12391 Eigenvalues --- 0.15016 0.15307 0.16294 0.23193 0.25708 Eigenvalues --- 0.25772 0.26198 0.26488 0.27082 0.27144 Eigenvalues --- 0.27775 0.28120 0.39185 0.39464 0.47163 Eigenvalues --- 0.50012 0.51308 0.52352 0.53451 0.54280 Eigenvalues --- 0.68429 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 D22 1 -0.60263 -0.57090 0.22590 0.20640 -0.17878 A31 D19 A22 A28 D45 1 0.16600 -0.15897 0.15159 0.11692 -0.08838 RFO step: Lambda0=1.289685437D-04 Lambda=-2.18512159D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.09186729 RMS(Int)= 0.00572983 Iteration 2 RMS(Cart)= 0.00704878 RMS(Int)= 0.00091004 Iteration 3 RMS(Cart)= 0.00002095 RMS(Int)= 0.00090987 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73259 0.00345 0.00000 0.01090 0.00987 2.74246 R2 2.75716 0.00297 0.00000 0.02812 0.02792 2.78509 R3 2.60571 -0.00247 0.00000 -0.02072 -0.02114 2.58457 R4 2.75278 0.00246 0.00000 0.02413 0.02400 2.77678 R5 2.62784 -0.00101 0.00000 -0.01856 -0.01890 2.60894 R6 2.56813 -0.00193 0.00000 -0.02002 -0.01978 2.54835 R7 2.06232 -0.00004 0.00000 0.00002 0.00002 2.06234 R8 2.71971 0.00205 0.00000 0.02361 0.02397 2.74368 R9 2.05870 -0.00004 0.00000 0.00009 0.00009 2.05879 R10 2.56570 -0.00188 0.00000 -0.02019 -0.02008 2.54562 R11 2.05786 0.00000 0.00000 0.00049 0.00049 2.05835 R12 2.06170 -0.00002 0.00000 0.00019 0.00019 2.06189 R13 2.03711 -0.00099 0.00000 -0.00190 -0.00190 2.03521 R14 5.14802 -0.01060 0.00000 -0.22792 -0.22709 4.92092 R15 2.04969 -0.00053 0.00000 0.00388 0.00388 2.05357 R16 2.04223 0.00080 0.00000 0.00555 0.00555 2.04777 R17 4.40667 -0.00657 0.00000 -0.04762 -0.04766 4.35901 R18 2.05853 0.00024 0.00000 0.00313 0.00313 2.06166 R19 2.69303 0.00024 0.00000 0.00499 0.00499 2.69802 R20 2.68209 -0.00015 0.00000 0.00130 0.00130 2.68339 A1 2.05634 -0.00099 0.00000 -0.00890 -0.00830 2.04804 A2 2.18396 0.00057 0.00000 0.00506 0.00256 2.18652 A3 2.03605 0.00032 0.00000 0.00178 0.00344 2.03949 A4 2.04640 -0.00030 0.00000 0.00089 0.00108 2.04748 A5 2.19891 -0.00014 0.00000 -0.00762 -0.01017 2.18874 A6 2.03103 0.00036 0.00000 0.00523 0.00751 2.03854 A7 2.13843 -0.00003 0.00000 -0.00039 -0.00083 2.13760 A8 2.04118 -0.00021 0.00000 -0.00784 -0.00762 2.03356 A9 2.10206 0.00023 0.00000 0.00818 0.00838 2.11044 A10 2.09478 0.00055 0.00000 0.00185 0.00196 2.09674 A11 2.11871 0.00008 0.00000 0.00854 0.00849 2.12720 A12 2.06967 -0.00063 0.00000 -0.01038 -0.01044 2.05924 A13 2.09098 0.00064 0.00000 0.00360 0.00358 2.09456 A14 2.07082 -0.00068 0.00000 -0.01128 -0.01127 2.05955 A15 2.12138 0.00004 0.00000 0.00768 0.00769 2.12907 A16 2.13495 0.00010 0.00000 0.00276 0.00225 2.13720 A17 2.04011 -0.00023 0.00000 -0.00895 -0.00871 2.03139 A18 2.10707 0.00013 0.00000 0.00627 0.00655 2.11362 A19 2.18654 0.00089 0.00000 0.02865 0.02803 2.21456 A20 1.73987 -0.00200 0.00000 -0.02350 -0.02588 1.71399 A21 2.05373 0.00021 0.00000 -0.00041 -0.00036 2.05337 A22 1.20933 -0.00090 0.00000 -0.00909 -0.00660 1.20274 A23 2.03496 -0.00119 0.00000 -0.03386 -0.03397 2.00100 A24 1.88921 0.00388 0.00000 0.07980 0.08025 1.96946 A25 2.15716 0.00074 0.00000 0.01879 0.01782 2.17498 A26 1.92124 -0.00373 0.00000 -0.07703 -0.07820 1.84304 A27 2.02253 0.00058 0.00000 0.01252 0.01389 2.03642 A28 1.42846 0.00030 0.00000 -0.00305 -0.00338 1.42509 A29 2.00920 -0.00115 0.00000 -0.02452 -0.02479 1.98441 A30 1.76251 0.00316 0.00000 0.06728 0.06977 1.83228 A31 1.29042 0.00344 0.00000 0.04304 0.04063 1.33105 A32 1.77009 -0.00210 0.00000 -0.05086 -0.05078 1.71931 A33 2.11767 0.00134 0.00000 0.04186 0.04134 2.15900 A34 1.76152 -0.00120 0.00000 -0.01896 -0.01818 1.74334 A35 1.99569 0.00027 0.00000 0.02163 0.02067 2.01635 A36 2.26658 -0.00024 0.00000 -0.01283 -0.01275 2.25383 D1 -0.01592 -0.00031 0.00000 -0.00970 -0.01034 -0.02626 D2 -3.02697 0.00047 0.00000 0.00407 0.00317 -3.02380 D3 2.99568 -0.00120 0.00000 -0.02907 -0.03029 2.96540 D4 -0.01536 -0.00043 0.00000 -0.01530 -0.01677 -0.03214 D5 -0.05987 0.00003 0.00000 0.00683 0.00712 -0.05275 D6 3.13078 0.00005 0.00000 0.00490 0.00487 3.13565 D7 -3.08256 0.00082 0.00000 0.02422 0.02533 -3.05723 D8 0.10808 0.00083 0.00000 0.02229 0.02308 0.13116 D9 0.98605 -0.00498 0.00000 -0.11175 -0.11236 0.87370 D10 -0.26039 -0.00245 0.00000 -0.08275 -0.08308 -0.34347 D11 -2.29582 -0.00592 0.00000 -0.16387 -0.16330 -2.45912 D12 -2.28417 -0.00596 0.00000 -0.13164 -0.13300 -2.41717 D13 2.75258 -0.00342 0.00000 -0.10264 -0.10373 2.64885 D14 0.71714 -0.00689 0.00000 -0.18376 -0.18394 0.53320 D15 0.08266 0.00044 0.00000 0.00762 0.00824 0.09091 D16 -3.11797 0.00028 0.00000 0.00682 0.00712 -3.11084 D17 3.10642 -0.00029 0.00000 -0.00576 -0.00540 3.10102 D18 -0.09421 -0.00045 0.00000 -0.00656 -0.00651 -0.10072 D19 -1.28899 0.00498 0.00000 0.15454 0.15455 -1.13444 D20 0.34335 0.00310 0.00000 0.10532 0.10255 0.44590 D21 2.32876 0.00488 0.00000 0.14516 0.14426 2.47302 D22 1.98213 0.00580 0.00000 0.16848 0.16842 2.15055 D23 -2.66872 0.00391 0.00000 0.11926 0.11642 -2.55229 D24 -0.68330 0.00569 0.00000 0.15910 0.15813 -0.52517 D25 -0.07414 -0.00030 0.00000 -0.00200 -0.00213 -0.07627 D26 3.05967 -0.00024 0.00000 0.00030 0.00009 3.05976 D27 3.12849 -0.00013 0.00000 -0.00064 -0.00042 3.12807 D28 -0.02088 -0.00007 0.00000 0.00166 0.00180 -0.01909 D29 -0.00440 -0.00005 0.00000 -0.00155 -0.00182 -0.00622 D30 3.13525 0.00004 0.00000 0.00107 0.00106 3.13630 D31 -3.13843 -0.00011 0.00000 -0.00387 -0.00403 3.14072 D32 0.00122 -0.00002 0.00000 -0.00125 -0.00116 0.00007 D33 0.07174 0.00021 0.00000 -0.00070 -0.00054 0.07119 D34 -3.12075 0.00018 0.00000 0.00088 0.00139 -3.11936 D35 -3.06786 0.00012 0.00000 -0.00338 -0.00352 -3.07137 D36 0.02284 0.00009 0.00000 -0.00180 -0.00159 0.02126 D37 0.29892 0.00321 0.00000 0.09916 0.10064 0.39955 D38 2.01330 0.00305 0.00000 0.09949 0.09967 2.11297 D39 -1.60491 0.00114 0.00000 0.05426 0.05440 -1.55051 D40 -1.86851 0.00152 0.00000 0.06002 0.06081 -1.80770 D41 -0.15413 0.00137 0.00000 0.06035 0.05984 -0.09429 D42 2.51085 -0.00054 0.00000 0.01512 0.01457 2.52543 D43 2.45483 0.00407 0.00000 0.12051 0.12140 2.57623 D44 -2.11398 0.00391 0.00000 0.12084 0.12043 -1.99355 D45 0.55100 0.00201 0.00000 0.07561 0.07516 0.62617 D46 -0.31729 -0.00316 0.00000 -0.10286 -0.10392 -0.42122 D47 -2.04294 -0.00178 0.00000 -0.06082 -0.06133 -2.10427 D48 1.73564 -0.00047 0.00000 -0.04318 -0.04358 1.69206 D49 1.82725 -0.00251 0.00000 -0.08892 -0.08911 1.73814 D50 0.10160 -0.00113 0.00000 -0.04688 -0.04651 0.05509 D51 -2.40300 0.00018 0.00000 -0.02924 -0.02876 -2.43177 D52 -2.46376 -0.00386 0.00000 -0.11912 -0.11934 -2.58310 D53 2.09378 -0.00248 0.00000 -0.07708 -0.07675 2.01703 D54 -0.41083 -0.00117 0.00000 -0.05944 -0.05900 -0.46982 Item Value Threshold Converged? Maximum Force 0.010605 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.382548 0.001800 NO RMS Displacement 0.094009 0.001200 NO Predicted change in Energy=-1.493613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831988 0.782793 -0.247066 2 6 0 -0.786398 -0.667728 -0.252356 3 6 0 -2.031393 -1.382557 0.060953 4 6 0 -3.205628 -0.745376 0.244526 5 6 0 -3.257805 0.705499 0.229228 6 6 0 -2.130732 1.418233 0.038553 7 6 0 0.256580 1.607574 -0.320144 8 6 0 0.357796 -1.431607 -0.367855 9 1 0 -1.975334 -2.472246 0.082486 10 1 0 -4.136646 -1.288785 0.402145 11 1 0 -4.225202 1.184039 0.376076 12 1 0 -2.146033 2.509216 0.044279 13 1 0 1.058776 1.557231 -1.036976 14 1 0 0.994589 -1.457875 -1.244252 15 16 0 2.071367 -0.105542 0.423366 16 8 0 2.898741 -0.054711 -0.739081 17 8 0 2.440082 -0.325141 1.776951 18 1 0 0.403089 -2.340123 0.234466 19 1 0 0.249942 2.506659 0.290203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451247 0.000000 3 C 2.494431 1.469406 0.000000 4 C 2.865507 2.470950 1.348528 0.000000 5 C 2.473342 2.868019 2.427423 1.451893 0.000000 6 C 1.473804 2.498619 2.802640 2.424671 1.347086 7 C 1.367693 2.503877 3.784301 4.223992 3.669667 8 C 2.516693 1.380591 2.427860 3.680206 4.242205 9 H 3.465707 2.186772 1.091343 2.126490 3.429916 10 H 3.953944 3.469617 2.134782 1.089464 2.186191 11 H 3.473213 3.955925 3.391093 2.186201 1.089230 12 H 2.189094 3.468368 3.893497 3.428587 2.126885 13 H 2.190593 2.995119 4.404196 5.012922 4.578383 14 H 3.057998 2.186344 3.296331 4.512863 4.993414 15 S 3.109354 2.989895 4.312162 5.318650 5.394029 16 O 3.855104 3.767352 5.168119 6.221561 6.278424 17 O 4.003824 3.826960 4.904780 5.865063 5.993628 18 H 3.392623 2.109213 2.621782 3.945397 4.762141 19 H 2.104981 3.383062 4.514758 4.745395 3.943625 6 7 8 9 10 6 C 0.000000 7 C 2.421523 0.000000 8 C 3.805198 3.041240 0.000000 9 H 3.893829 4.667813 2.594077 0.000000 10 H 3.388781 5.311406 4.562160 2.484759 0.000000 11 H 2.134379 4.555269 5.329062 4.303082 2.474546 12 H 1.091105 2.591971 4.687121 4.984532 4.302955 13 H 3.368834 1.076987 3.142014 5.166789 6.096169 14 H 4.436802 3.285667 1.083636 3.407290 5.391547 15 S 4.486380 2.604039 2.306687 4.700349 6.319805 16 O 5.298101 3.149557 2.913770 5.502369 7.233395 17 O 5.191697 3.591778 3.187534 5.193955 6.787639 18 H 4.536945 3.989156 1.090982 2.386934 4.662898 19 H 2.629754 1.086702 3.994323 5.457517 5.801730 11 12 13 14 15 11 H 0.000000 12 H 2.487796 0.000000 13 H 5.482372 3.513714 0.000000 14 H 6.070534 5.221267 3.022904 0.000000 15 S 6.427443 4.976658 2.433671 2.401917 0.000000 16 O 7.316327 5.712891 2.464259 2.418649 1.427731 17 O 6.976108 5.662878 3.656435 3.535562 1.419988 18 H 5.819007 5.481814 4.151609 1.820670 2.795029 19 H 4.667291 2.408564 1.821271 4.315852 3.187305 16 17 18 19 16 O 0.000000 17 O 2.571754 0.000000 18 H 3.521247 3.254036 0.000000 19 H 3.825726 3.876368 4.849521 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 -0.840163 0.800479 -0.275056 2 6 0 -0.732350 -0.642654 -0.383971 3 6 0 -1.929848 -1.433884 -0.069158 4 6 0 -3.120921 -0.865585 0.208166 5 6 0 -3.236258 0.578999 0.296865 6 6 0 -2.150792 1.354340 0.109118 7 6 0 0.207382 1.677694 -0.336115 8 6 0 0.437295 -1.343247 -0.601062 9 1 0 -1.825930 -2.518754 -0.126481 10 1 0 -4.019520 -1.460872 0.366546 11 1 0 -4.215725 1.001247 0.517710 12 1 0 -2.212851 2.440524 0.191973 13 1 0 0.977624 1.713413 -1.088013 14 1 0 1.034176 -1.280294 -1.503302 15 16 0 2.126245 0.003492 0.207979 16 8 0 2.897019 0.171578 -0.982008 17 8 0 2.565170 -0.290600 1.526016 18 1 0 0.549029 -2.287642 -0.066388 19 1 0 0.189698 2.531820 0.335508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2003918 0.5896618 0.5317272 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 330.7799886944 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006730 0.004604 0.003837 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.301208777128E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0009 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 -0.006762253 0.000559125 -0.001155561 2 6 -0.005092777 -0.001526143 -0.001166266 3 6 0.008061080 -0.000346681 0.003534781 4 6 -0.004791526 0.005767541 0.000620369 5 6 -0.004469424 -0.006330420 0.001156397 6 6 0.008215269 0.000929598 0.003235108 7 6 0.006950195 -0.004445161 0.003293622 8 6 0.003831754 0.000487904 0.001048676 9 1 0.000250135 0.000086465 0.000099907 10 1 -0.000079081 0.000279784 0.000163822 11 1 -0.000088612 -0.000272675 0.000096265 12 1 0.000164378 -0.000069673 -0.000310088 13 1 0.001187025 -0.002694611 0.000412035 14 1 0.001601568 0.004276667 0.000217585 15 16 -0.011925306 0.001577610 0.001097746 16 8 0.003251165 0.000941943 0.001335661 17 8 -0.001011277 -0.000298075 0.000265264 18 1 0.000055994 -0.003953172 -0.006444155 19 1 0.000651692 0.005029972 -0.007501168 ------------------------------------------------------------------- Cartesian Forces: Max 0.011925306 RMS 0.003689672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006262414 RMS 0.002079232 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 --- -0.06806 0.00000 0.00428 0.00741 0.01080 Eigenvalues --- 0.01125 0.01242 0.01512 0.01746 0.02208 Eigenvalues --- 0.02250 0.02643 0.02715 0.02801 0.02963 Eigenvalues --- 0.03394 0.03507 0.03577 0.04231 0.04433 Eigenvalues --- 0.04893 0.05059 0.05193 0.06244 0.08793 Eigenvalues --- 0.10438 0.10905 0.11125 0.11268 0.12094 Eigenvalues --- 0.15010 0.15299 0.16244 0.23473 0.25708 Eigenvalues --- 0.25772 0.26193 0.26501 0.27078 0.27128 Eigenvalues --- 0.27779 0.28120 0.38997 0.39443 0.47105 Eigenvalues --- 0.50013 0.51308 0.52266 0.53449 0.54275 Eigenvalues --- 0.68391 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.61818 -0.57061 0.21863 0.20218 0.17668 D22 D19 A22 A28 D45 1 -0.16924 -0.15228 0.14584 0.11109 -0.08743 RFO step: Lambda0=2.203456605D-04 Lambda=-1.67774683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.13156029 RMS(Int)= 0.00830025 Iteration 2 RMS(Cart)= 0.01078650 RMS(Int)= 0.00209387 Iteration 3 RMS(Cart)= 0.00004768 RMS(Int)= 0.00209362 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00209362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74246 0.00061 0.00000 0.02612 0.02445 2.76691 R2 2.78509 -0.00320 0.00000 -0.01845 -0.01893 2.76616 R3 2.58457 0.00389 0.00000 0.00880 0.00775 2.59231 R4 2.77678 -0.00305 0.00000 -0.01960 -0.01983 2.75694 R5 2.60894 0.00195 0.00000 -0.00630 -0.00617 2.60276 R6 2.54835 0.00521 0.00000 0.02921 0.02976 2.57811 R7 2.06234 -0.00007 0.00000 -0.00078 -0.00078 2.06156 R8 2.74368 -0.00388 0.00000 -0.01839 -0.01763 2.72605 R9 2.05879 -0.00005 0.00000 -0.00092 -0.00092 2.05787 R10 2.54562 0.00559 0.00000 0.03042 0.03062 2.57625 R11 2.05835 -0.00003 0.00000 -0.00058 -0.00058 2.05776 R12 2.06189 -0.00007 0.00000 -0.00076 -0.00076 2.06113 R13 2.03521 0.00074 0.00000 0.00448 0.00448 2.03969 R14 4.92092 -0.00626 0.00000 -0.21313 -0.21138 4.70954 R15 2.05357 -0.00006 0.00000 0.00447 0.00447 2.05804 R16 2.04777 0.00066 0.00000 0.00326 0.00326 2.05103 R17 4.35901 -0.00349 0.00000 0.04421 0.04347 4.40248 R18 2.06166 -0.00026 0.00000 -0.00185 -0.00185 2.05981 R19 2.69802 0.00083 0.00000 0.00785 0.00785 2.70587 R20 2.68339 0.00004 0.00000 0.00249 0.00249 2.68588 A1 2.04804 0.00025 0.00000 -0.00291 -0.00140 2.04664 A2 2.18652 -0.00001 0.00000 -0.00622 -0.01186 2.17465 A3 2.03949 -0.00032 0.00000 0.00791 0.01176 2.05125 A4 2.04748 0.00050 0.00000 0.00427 0.00427 2.05175 A5 2.18874 -0.00027 0.00000 -0.02062 -0.02524 2.16351 A6 2.03854 -0.00031 0.00000 0.01515 0.01965 2.05819 A7 2.13760 0.00006 0.00000 -0.00139 -0.00221 2.13539 A8 2.03356 -0.00027 0.00000 0.00858 0.00896 2.04252 A9 2.11044 0.00021 0.00000 -0.00662 -0.00627 2.10417 A10 2.09674 -0.00049 0.00000 -0.00079 -0.00047 2.09627 A11 2.12720 0.00055 0.00000 -0.00577 -0.00594 2.12126 A12 2.05924 -0.00006 0.00000 0.00658 0.00642 2.06566 A13 2.09456 -0.00039 0.00000 0.00116 0.00111 2.09568 A14 2.05955 -0.00010 0.00000 0.00590 0.00592 2.06547 A15 2.12907 0.00050 0.00000 -0.00707 -0.00705 2.12202 A16 2.13720 0.00007 0.00000 0.00071 -0.00047 2.13673 A17 2.03139 -0.00027 0.00000 0.00870 0.00925 2.04064 A18 2.11362 0.00020 0.00000 -0.00902 -0.00840 2.10522 A19 2.21456 0.00053 0.00000 0.03662 0.03598 2.25054 A20 1.71399 -0.00223 0.00000 -0.03063 -0.03765 1.67634 A21 2.05337 0.00038 0.00000 -0.00102 0.00082 2.05418 A22 1.20274 0.00147 0.00000 0.07218 0.07548 1.27821 A23 2.00100 -0.00114 0.00000 -0.04935 -0.05281 1.94819 A24 1.96946 0.00231 0.00000 0.04530 0.04766 2.01711 A25 2.17498 0.00054 0.00000 0.01968 0.02034 2.19532 A26 1.84304 -0.00278 0.00000 -0.09896 -0.10331 1.73973 A27 2.03642 0.00032 0.00000 0.01991 0.02061 2.05703 A28 1.42509 0.00110 0.00000 0.03128 0.03037 1.45545 A29 1.98441 -0.00087 0.00000 -0.02625 -0.02739 1.95702 A30 1.83228 0.00193 0.00000 0.04398 0.05000 1.88228 A31 1.33105 0.00264 0.00000 0.02494 0.01742 1.34847 A32 1.71931 -0.00155 0.00000 -0.03834 -0.03854 1.68078 A33 2.15900 0.00108 0.00000 0.03670 0.03817 2.19717 A34 1.74334 -0.00050 0.00000 0.00320 0.00401 1.74734 A35 2.01635 0.00037 0.00000 0.02866 0.03008 2.04643 A36 2.25383 -0.00070 0.00000 -0.03024 -0.03116 2.22267 D1 -0.02626 -0.00018 0.00000 -0.00980 -0.01127 -0.03753 D2 -3.02380 0.00055 0.00000 -0.00097 -0.00239 -3.02618 D3 2.96540 -0.00086 0.00000 -0.01899 -0.02191 2.94349 D4 -0.03214 -0.00013 0.00000 -0.01016 -0.01302 -0.04516 D5 -0.05275 0.00011 0.00000 0.01737 0.01784 -0.03491 D6 3.13565 -0.00001 0.00000 0.00816 0.00787 -3.13967 D7 -3.05723 0.00071 0.00000 0.02692 0.02969 -3.02754 D8 0.13116 0.00059 0.00000 0.01771 0.01972 0.15088 D9 0.87370 -0.00257 0.00000 -0.08342 -0.08432 0.78938 D10 -0.34347 -0.00269 0.00000 -0.14672 -0.14653 -0.49000 D11 -2.45912 -0.00416 0.00000 -0.18046 -0.17907 -2.63818 D12 -2.41717 -0.00321 0.00000 -0.09339 -0.09600 -2.51318 D13 2.64885 -0.00332 0.00000 -0.15669 -0.15822 2.49063 D14 0.53320 -0.00479 0.00000 -0.19043 -0.19075 0.34245 D15 0.09091 0.00015 0.00000 -0.00282 -0.00139 0.08951 D16 -3.11084 0.00034 0.00000 0.00765 0.00843 -3.10242 D17 3.10102 -0.00052 0.00000 -0.01382 -0.01343 3.08760 D18 -0.10072 -0.00033 0.00000 -0.00335 -0.00360 -0.10433 D19 -1.13444 0.00333 0.00000 0.17738 0.17686 -0.95758 D20 0.44590 0.00294 0.00000 0.15347 0.14634 0.59224 D21 2.47302 0.00359 0.00000 0.15061 0.14762 2.62064 D22 2.15055 0.00400 0.00000 0.18695 0.18693 2.33748 D23 -2.55229 0.00361 0.00000 0.16304 0.15640 -2.39589 D24 -0.52517 0.00426 0.00000 0.16018 0.15769 -0.36748 D25 -0.07627 -0.00002 0.00000 0.00899 0.00853 -0.06774 D26 3.05976 0.00012 0.00000 0.01484 0.01429 3.07404 D27 3.12807 -0.00020 0.00000 -0.00246 -0.00214 3.12593 D28 -0.01909 -0.00006 0.00000 0.00340 0.00361 -0.01548 D29 -0.00622 -0.00002 0.00000 -0.00151 -0.00210 -0.00833 D30 3.13630 0.00006 0.00000 0.00226 0.00236 3.13867 D31 3.14072 -0.00015 0.00000 -0.00711 -0.00764 3.13309 D32 0.00007 -0.00007 0.00000 -0.00334 -0.00317 -0.00310 D33 0.07119 -0.00004 0.00000 -0.01188 -0.01140 0.05979 D34 -3.11936 0.00008 0.00000 -0.00176 -0.00059 -3.11996 D35 -3.07137 -0.00013 0.00000 -0.01580 -0.01601 -3.08738 D36 0.02126 -0.00001 0.00000 -0.00568 -0.00520 0.01605 D37 0.39955 0.00336 0.00000 0.16429 0.16498 0.56453 D38 2.11297 0.00350 0.00000 0.17914 0.17920 2.29217 D39 -1.55051 0.00128 0.00000 0.11427 0.11532 -1.43518 D40 -1.80770 0.00212 0.00000 0.12107 0.12212 -1.68557 D41 -0.09429 0.00225 0.00000 0.13592 0.13634 0.04206 D42 2.52543 0.00004 0.00000 0.07104 0.07247 2.59789 D43 2.57623 0.00354 0.00000 0.16550 0.16418 2.74041 D44 -1.99355 0.00367 0.00000 0.18035 0.17840 -1.81514 D45 0.62617 0.00145 0.00000 0.11547 0.11453 0.74069 D46 -0.42122 -0.00349 0.00000 -0.16537 -0.16661 -0.58782 D47 -2.10427 -0.00239 0.00000 -0.12846 -0.12839 -2.23266 D48 1.69206 -0.00121 0.00000 -0.11439 -0.11518 1.57688 D49 1.73814 -0.00270 0.00000 -0.13848 -0.13967 1.59847 D50 0.05509 -0.00159 0.00000 -0.10157 -0.10146 -0.04637 D51 -2.43177 -0.00042 0.00000 -0.08750 -0.08824 -2.52001 D52 -2.58310 -0.00344 0.00000 -0.16065 -0.16139 -2.74449 D53 2.01703 -0.00233 0.00000 -0.12374 -0.12318 1.89386 D54 -0.46982 -0.00116 0.00000 -0.10967 -0.10996 -0.57978 Item Value Threshold Converged? Maximum Force 0.006262 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.601797 0.001800 NO RMS Displacement 0.134550 0.001200 NO Predicted change in Energy=-1.419072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813380 0.764624 -0.309126 2 6 0 -0.788168 -0.699279 -0.322818 3 6 0 -2.008788 -1.398972 0.063106 4 6 0 -3.174277 -0.741405 0.328603 5 6 0 -3.210987 0.700621 0.314310 6 6 0 -2.078510 1.410193 0.044937 7 6 0 0.295385 1.563896 -0.425822 8 6 0 0.353549 -1.447434 -0.506572 9 1 0 -1.969200 -2.488936 0.086228 10 1 0 -4.093313 -1.279914 0.554983 11 1 0 -4.157068 1.195804 0.527561 12 1 0 -2.091492 2.500799 0.051588 13 1 0 1.120255 1.483147 -1.117258 14 1 0 1.040599 -1.361989 -1.342435 15 16 0 1.900756 -0.068880 0.557947 16 8 0 2.889089 0.042323 -0.472163 17 8 0 2.121625 -0.287851 1.944805 18 1 0 0.400688 -2.429023 -0.035009 19 1 0 0.267042 2.541827 0.052635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464185 0.000000 3 C 2.499741 1.458911 0.000000 4 C 2.872047 2.473790 1.364275 0.000000 5 C 2.478162 2.869792 2.432422 1.442564 0.000000 6 C 1.463787 2.500020 2.810089 2.431162 1.363290 7 C 1.371793 2.511307 3.785083 4.233454 3.686148 8 C 2.508767 1.377324 2.430539 3.693447 4.241923 9 H 3.475325 2.182895 1.090928 2.136544 3.430355 10 H 3.960402 3.468667 2.145079 1.088975 2.181500 11 H 3.473645 3.957774 3.400543 2.181340 1.088922 12 H 2.185861 3.475534 3.900665 3.429438 2.136102 13 H 2.215468 3.006027 4.414837 5.047985 4.628326 14 H 3.004572 2.196177 3.357927 4.576316 5.007510 15 S 2.968684 2.898873 4.159153 5.124534 5.175076 16 O 3.775788 3.754264 5.133521 6.166024 6.185695 17 O 3.847358 3.711911 4.672868 5.555574 5.663245 18 H 3.427607 2.118544 2.622252 3.969968 4.791753 19 H 2.111073 3.429169 4.550759 4.764288 3.944008 6 7 8 9 10 6 C 0.000000 7 C 2.424998 0.000000 8 C 3.792770 3.012974 0.000000 9 H 3.900880 4.670760 2.613677 0.000000 10 H 3.399449 5.320706 4.574883 2.488639 0.000000 11 H 2.144597 4.568236 5.329335 4.307999 2.476691 12 H 1.090703 2.608235 4.677426 4.991354 4.307491 13 H 3.404132 1.079359 3.090158 5.174028 6.132878 14 H 4.397571 3.155365 1.085359 3.517098 5.473937 15 S 4.276142 2.492183 2.329691 4.588655 6.115184 16 O 5.178368 3.007429 2.941006 5.506546 7.180339 17 O 4.912635 3.519090 3.237279 5.003393 6.445250 18 H 4.570820 4.013382 1.090005 2.373744 4.675959 19 H 2.604278 1.089069 4.029193 5.505496 5.819858 11 12 13 14 15 11 H 0.000000 12 H 2.489210 0.000000 13 H 5.535173 3.566110 0.000000 14 H 6.087277 5.164729 2.855144 0.000000 15 S 6.188505 4.774694 2.413355 2.454273 0.000000 16 O 7.209597 5.578943 2.370842 2.479190 1.431885 17 O 6.605437 5.395479 3.676330 3.623306 1.421304 18 H 5.850556 5.524637 4.122392 1.804830 2.858685 19 H 4.648665 2.358891 1.793718 4.217154 3.120922 16 17 18 19 16 O 0.000000 17 O 2.557294 0.000000 18 H 3.534232 3.386135 0.000000 19 H 3.660336 3.876450 4.973419 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 -0.774520 0.798962 -0.369979 2 6 0 -0.713137 -0.658285 -0.498432 3 6 0 -1.890423 -1.421303 -0.098154 4 6 0 -3.054232 -0.820799 0.284195 5 6 0 -3.128207 0.616423 0.383762 6 6 0 -2.032164 1.377822 0.105335 7 6 0 0.304713 1.637480 -0.488129 8 6 0 0.434127 -1.355983 -0.805066 9 1 0 -1.821957 -2.508217 -0.161833 10 1 0 -3.944180 -1.402081 0.520777 11 1 0 -4.072083 1.065585 0.688888 12 1 0 -2.072318 2.463911 0.197164 13 1 0 1.088577 1.634017 -1.230126 14 1 0 1.067626 -1.186962 -1.670002 15 16 0 2.006793 -0.016602 0.272079 16 8 0 2.928683 0.201803 -0.801566 17 8 0 2.315597 -0.333416 1.622773 18 1 0 0.534178 -2.368659 -0.414440 19 1 0 0.280271 2.575036 0.065463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105541 0.6233208 0.5653648 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 332.5534234547 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.003287 0.008794 0.006796 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.178209055799E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.0005 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 -0.000219618 -0.005399892 -0.001194243 2 6 -0.000947602 0.007192035 -0.000664803 3 6 -0.009397540 0.005164114 0.004982069 4 6 0.009461033 -0.005198492 -0.001990167 5 6 0.009305669 0.005574735 -0.001849385 6 6 -0.008576549 -0.005983903 0.004807627 7 6 0.001174627 -0.003112177 0.003476428 8 6 0.003870013 0.001311951 0.001604543 9 1 -0.000000038 0.000347884 0.000006602 10 1 0.000265725 0.000062100 0.000057061 11 1 0.000248480 -0.000054181 -0.000058833 12 1 -0.000062223 -0.000341425 -0.000274942 13 1 -0.001233180 -0.003907001 -0.001719094 14 1 0.000589858 0.004915467 0.001408012 15 16 -0.005490996 -0.000331058 -0.003195781 16 8 0.001609369 -0.000221150 0.002352465 17 8 -0.002605722 0.000017926 0.000802706 18 1 0.000516220 -0.001784629 -0.004487466 19 1 0.001492474 0.001747697 -0.004062800 ------------------------------------------------------------------- Cartesian Forces: Max 0.009461033 RMS 0.003718485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011233460 RMS 0.002146290 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 --- -0.06751 0.00177 0.00439 0.00660 0.01098 Eigenvalues --- 0.01136 0.01246 0.01523 0.01748 0.02207 Eigenvalues --- 0.02252 0.02644 0.02722 0.02806 0.02963 Eigenvalues --- 0.03390 0.03500 0.03560 0.04240 0.04458 Eigenvalues --- 0.04886 0.05078 0.05205 0.06243 0.08871 Eigenvalues --- 0.10438 0.10891 0.10926 0.11280 0.11767 Eigenvalues --- 0.15006 0.15302 0.16209 0.23799 0.25707 Eigenvalues --- 0.25769 0.26187 0.26514 0.27074 0.27110 Eigenvalues --- 0.27783 0.28121 0.38466 0.39404 0.46881 Eigenvalues --- 0.50014 0.51308 0.52160 0.53441 0.54278 Eigenvalues --- 0.68590 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.62598 -0.56285 0.21722 0.20427 0.18167 D22 D19 A22 A28 D45 1 -0.16602 -0.15261 0.14201 0.10442 -0.08679 RFO step: Lambda0=8.733164751D-05 Lambda=-1.28053677D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14083902 RMS(Int)= 0.00835952 Iteration 2 RMS(Cart)= 0.01055579 RMS(Int)= 0.00217248 Iteration 3 RMS(Cart)= 0.00004812 RMS(Int)= 0.00217219 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00217219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76691 -0.00764 0.00000 -0.03930 -0.04103 2.72588 R2 2.76616 -0.00045 0.00000 0.03459 0.03429 2.80045 R3 2.59231 -0.00125 0.00000 -0.01899 -0.01854 2.57378 R4 2.75694 0.00027 0.00000 0.03636 0.03587 2.79281 R5 2.60276 0.00077 0.00000 -0.00800 -0.00944 2.59332 R6 2.57811 -0.01123 0.00000 -0.05393 -0.05361 2.52449 R7 2.06156 -0.00035 0.00000 0.00005 0.00005 2.06160 R8 2.72605 0.00002 0.00000 0.03901 0.03987 2.76592 R9 2.05787 -0.00024 0.00000 0.00123 0.00123 2.05910 R10 2.57625 -0.01109 0.00000 -0.05393 -0.05338 2.52287 R11 2.05776 -0.00025 0.00000 0.00153 0.00153 2.05929 R12 2.06113 -0.00034 0.00000 0.00027 0.00027 2.06140 R13 2.03969 0.00045 0.00000 0.00586 0.00586 2.04555 R14 4.70954 -0.00383 0.00000 -0.05498 -0.05524 4.65430 R15 2.05804 -0.00025 0.00000 -0.00116 -0.00116 2.05688 R16 2.05103 -0.00032 0.00000 0.00416 0.00416 2.05519 R17 4.40248 -0.00560 0.00000 -0.14374 -0.14229 4.26019 R18 2.05981 -0.00031 0.00000 0.00121 0.00121 2.06102 R19 2.70587 -0.00060 0.00000 0.00363 0.00363 2.70950 R20 2.68588 0.00038 0.00000 0.00416 0.00416 2.69004 A1 2.04664 -0.00037 0.00000 0.00160 0.00171 2.04834 A2 2.17465 -0.00023 0.00000 -0.02244 -0.02733 2.14732 A3 2.05125 0.00058 0.00000 0.02260 0.02715 2.07840 A4 2.05175 -0.00029 0.00000 0.00375 0.00509 2.05684 A5 2.16351 0.00002 0.00000 -0.01739 -0.02381 2.13970 A6 2.05819 0.00022 0.00000 0.01314 0.01799 2.07618 A7 2.13539 -0.00014 0.00000 -0.00685 -0.00807 2.12732 A8 2.04252 0.00006 0.00000 -0.01192 -0.01139 2.03113 A9 2.10417 0.00009 0.00000 0.01952 0.02010 2.12427 A10 2.09627 0.00032 0.00000 0.00415 0.00422 2.10049 A11 2.12126 -0.00023 0.00000 0.01403 0.01399 2.13525 A12 2.06566 -0.00009 0.00000 -0.01818 -0.01822 2.04744 A13 2.09568 0.00050 0.00000 0.00546 0.00576 2.10143 A14 2.06547 -0.00018 0.00000 -0.01867 -0.01882 2.04665 A15 2.12202 -0.00032 0.00000 0.01322 0.01307 2.13510 A16 2.13673 -0.00001 0.00000 -0.00614 -0.00701 2.12972 A17 2.04064 0.00000 0.00000 -0.01282 -0.01241 2.02824 A18 2.10522 0.00001 0.00000 0.01917 0.01959 2.12481 A19 2.25054 -0.00081 0.00000 -0.00906 -0.00769 2.24285 A20 1.67634 -0.00076 0.00000 -0.08087 -0.08784 1.58849 A21 2.05418 0.00046 0.00000 0.02783 0.02854 2.08272 A22 1.27821 0.00119 0.00000 0.08742 0.08750 1.36571 A23 1.94819 0.00016 0.00000 -0.02338 -0.02480 1.92339 A24 2.01711 0.00013 0.00000 0.01545 0.02183 2.03894 A25 2.19532 0.00003 0.00000 0.00287 0.00177 2.19709 A26 1.73973 -0.00087 0.00000 -0.06952 -0.07661 1.66312 A27 2.05703 0.00008 0.00000 0.00881 0.01209 2.06912 A28 1.45545 -0.00030 0.00000 0.01812 0.02001 1.47546 A29 1.95702 0.00011 0.00000 -0.00954 -0.01089 1.94613 A30 1.88228 0.00075 0.00000 0.05411 0.05787 1.94016 A31 1.34847 -0.00072 0.00000 -0.00555 -0.01369 1.33479 A32 1.68078 0.00003 0.00000 0.00581 0.00726 1.68804 A33 2.19717 0.00031 0.00000 0.00561 0.00703 2.20420 A34 1.74734 -0.00057 0.00000 -0.00844 -0.00850 1.73884 A35 2.04643 0.00122 0.00000 0.03595 0.03982 2.08625 A36 2.22267 -0.00047 0.00000 -0.02608 -0.02743 2.19524 D1 -0.03753 0.00019 0.00000 0.00356 0.00421 -0.03332 D2 -3.02618 0.00055 0.00000 0.00618 0.00801 -3.01817 D3 2.94349 0.00012 0.00000 0.01892 0.01850 2.96199 D4 -0.04516 0.00048 0.00000 0.02154 0.02230 -0.02286 D5 -0.03491 0.00004 0.00000 0.01520 0.01417 -0.02074 D6 -3.13967 0.00008 0.00000 0.00837 0.00775 -3.13192 D7 -3.02754 0.00017 0.00000 0.00506 0.00551 -3.02203 D8 0.15088 0.00021 0.00000 -0.00178 -0.00091 0.14997 D9 0.78938 -0.00113 0.00000 -0.10268 -0.10235 0.68703 D10 -0.49000 -0.00216 0.00000 -0.15120 -0.14501 -0.63501 D11 -2.63818 -0.00201 0.00000 -0.12687 -0.12341 -2.76160 D12 -2.51318 -0.00128 0.00000 -0.08906 -0.09008 -2.60325 D13 2.49063 -0.00231 0.00000 -0.13758 -0.13274 2.35790 D14 0.34245 -0.00215 0.00000 -0.11325 -0.11114 0.23131 D15 0.08951 -0.00026 0.00000 -0.01970 -0.01960 0.06992 D16 -3.10242 0.00004 0.00000 -0.00211 -0.00180 -3.10422 D17 3.08760 -0.00061 0.00000 -0.02485 -0.02697 3.06063 D18 -0.10433 -0.00031 0.00000 -0.00727 -0.00918 -0.11351 D19 -0.95758 0.00302 0.00000 0.17663 0.17684 -0.78074 D20 0.59224 0.00203 0.00000 0.14972 0.14679 0.73903 D21 2.62064 0.00240 0.00000 0.17277 0.17071 2.79136 D22 2.33748 0.00343 0.00000 0.18003 0.18178 2.51926 D23 -2.39589 0.00243 0.00000 0.15312 0.15173 -2.24416 D24 -0.36748 0.00280 0.00000 0.17617 0.17566 -0.19183 D25 -0.06774 0.00014 0.00000 0.01740 0.01685 -0.05089 D26 3.07404 0.00021 0.00000 0.02105 0.02115 3.09519 D27 3.12593 -0.00018 0.00000 0.00012 -0.00095 3.12498 D28 -0.01548 -0.00010 0.00000 0.00378 0.00335 -0.01213 D29 -0.00833 0.00007 0.00000 0.00209 0.00236 -0.00597 D30 3.13867 -0.00002 0.00000 -0.00055 -0.00007 3.13860 D31 3.13309 -0.00001 0.00000 -0.00145 -0.00173 3.13136 D32 -0.00310 -0.00009 0.00000 -0.00408 -0.00415 -0.00726 D33 0.05979 -0.00012 0.00000 -0.01825 -0.01772 0.04207 D34 -3.11996 -0.00016 0.00000 -0.01185 -0.01165 -3.13160 D35 -3.08738 -0.00003 0.00000 -0.01562 -0.01527 -3.10265 D36 0.01605 -0.00007 0.00000 -0.00923 -0.00919 0.00686 D37 0.56453 0.00241 0.00000 0.17591 0.17674 0.74127 D38 2.29217 0.00176 0.00000 0.16558 0.16530 2.45747 D39 -1.43518 0.00137 0.00000 0.13482 0.13621 -1.29898 D40 -1.68557 0.00316 0.00000 0.17039 0.17148 -1.51410 D41 0.04206 0.00251 0.00000 0.16006 0.16004 0.20210 D42 2.59789 0.00212 0.00000 0.12930 0.13095 2.72884 D43 2.74041 0.00252 0.00000 0.16344 0.16358 2.90399 D44 -1.81514 0.00187 0.00000 0.15311 0.15214 -1.66300 D45 0.74069 0.00148 0.00000 0.12234 0.12305 0.86374 D46 -0.58782 -0.00186 0.00000 -0.16471 -0.16361 -0.75143 D47 -2.23266 -0.00190 0.00000 -0.17164 -0.17089 -2.40355 D48 1.57688 -0.00175 0.00000 -0.15829 -0.15899 1.41790 D49 1.59847 -0.00185 0.00000 -0.15802 -0.15732 1.44115 D50 -0.04637 -0.00189 0.00000 -0.16495 -0.16460 -0.21097 D51 -2.52001 -0.00174 0.00000 -0.15160 -0.15270 -2.67271 D52 -2.74449 -0.00183 0.00000 -0.16258 -0.16077 -2.90526 D53 1.89386 -0.00187 0.00000 -0.16951 -0.16804 1.72581 D54 -0.57978 -0.00172 0.00000 -0.15615 -0.15614 -0.73593 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.752973 0.001800 NO RMS Displacement 0.144143 0.001200 NO Predicted change in Energy=-1.133277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799439 0.761464 -0.361123 2 6 0 -0.769279 -0.680606 -0.377028 3 6 0 -1.978768 -1.401419 0.072121 4 6 0 -3.099992 -0.757531 0.408137 5 6 0 -3.143146 0.705476 0.400857 6 6 0 -2.061062 1.411666 0.065105 7 6 0 0.308639 1.529418 -0.554537 8 6 0 0.378922 -1.393453 -0.615272 9 1 0 -1.917236 -2.490564 0.084624 10 1 0 -4.008944 -1.283035 0.699578 11 1 0 -4.084093 1.178542 0.680756 12 1 0 -2.066113 2.502493 0.061184 13 1 0 1.124750 1.372417 -1.248098 14 1 0 1.108095 -1.185594 -1.394944 15 16 0 1.700498 -0.093724 0.667863 16 8 0 2.849839 -0.004737 -0.184718 17 8 0 1.723169 -0.291241 2.077417 18 1 0 0.421467 -2.435314 -0.295544 19 1 0 0.316496 2.555296 -0.190876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442473 0.000000 3 C 2.501316 1.477894 0.000000 4 C 2.862106 2.460614 1.335905 0.000000 5 C 2.465099 2.856847 2.429579 1.463661 0.000000 6 C 1.481934 2.498357 2.814297 2.429498 1.335043 7 C 1.361983 2.465284 3.770243 4.216117 3.675116 8 C 2.469168 1.372326 2.455866 3.681658 4.224096 9 H 3.467542 2.192459 1.090954 2.122964 3.437664 10 H 3.950441 3.466616 2.128223 1.089627 2.189296 11 H 3.471083 3.945038 3.385119 2.188870 1.089732 12 H 2.194081 3.464957 3.904904 3.437592 2.122415 13 H 2.205106 2.925921 4.366803 5.012807 4.623722 14 H 2.915219 2.194470 3.424556 4.598079 4.987394 15 S 2.835462 2.745183 3.949934 4.853123 4.916392 16 O 3.733016 3.686705 5.033103 6.026496 6.063264 17 O 3.663088 3.519688 4.354083 5.125114 5.242644 18 H 3.422615 2.122149 2.639174 3.963684 4.801666 19 H 2.119464 3.418277 4.581811 4.796460 3.967506 6 7 8 9 10 6 C 0.000000 7 C 2.452204 0.000000 8 C 3.779568 2.924347 0.000000 9 H 3.904929 4.639321 2.639290 0.000000 10 H 3.384998 5.303227 4.581964 2.492295 0.000000 11 H 2.127446 4.576588 5.311624 4.302671 2.462796 12 H 1.090845 2.639211 4.649106 4.995331 4.302599 13 H 3.446076 1.082457 2.933729 5.094355 6.099154 14 H 4.349834 2.952406 1.087560 3.611744 5.529973 15 S 4.096200 2.462950 2.254395 4.378700 5.832083 16 O 5.117182 2.991336 2.866939 5.383018 7.032704 17 O 4.611907 3.498982 3.205065 4.696892 5.978228 18 H 4.592632 3.974784 1.090646 2.370045 4.684715 19 H 2.650697 1.088456 3.971980 5.525048 5.851078 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.557887 3.629449 0.000000 14 H 6.070954 5.079162 2.562277 0.000000 15 S 5.922864 4.614733 2.480315 2.407965 0.000000 16 O 7.087214 5.523880 2.450155 2.427498 1.433805 17 O 6.151033 5.121406 3.766286 3.638059 1.423506 18 H 5.857745 5.540509 3.987578 1.800539 2.836744 19 H 4.692587 2.396487 1.780504 4.008823 3.109695 16 17 18 19 16 O 0.000000 17 O 2.543368 0.000000 18 H 3.437583 3.452885 0.000000 19 H 3.601615 3.902134 4.992810 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 -0.721946 0.821009 -0.437621 2 6 0 -0.646615 -0.608791 -0.612903 3 6 0 -1.799080 -1.420442 -0.168814 4 6 0 -2.915050 -0.860711 0.306533 5 6 0 -3.005584 0.591859 0.461935 6 6 0 -1.972006 1.371854 0.136877 7 6 0 0.345219 1.648171 -0.616399 8 6 0 0.505101 -1.246426 -1.000524 9 1 0 -1.701879 -2.501419 -0.279357 10 1 0 -3.784794 -1.449658 0.596312 11 1 0 -3.940101 0.994961 0.851426 12 1 0 -2.012358 2.455803 0.252507 13 1 0 1.117049 1.598398 -1.373706 14 1 0 1.172676 -0.927922 -1.797824 15 16 0 1.868190 -0.040420 0.329827 16 8 0 2.953624 0.184285 -0.579643 17 8 0 1.992714 -0.386455 1.705008 18 1 0 0.602680 -2.314017 -0.799933 19 1 0 0.344748 2.628802 -0.144067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0395572 0.6684587 0.6131084 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 335.6300472793 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.015960 0.013348 0.000077 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.108381540299E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-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 -0.016270826 0.005941601 0.001883998 2 6 -0.015430436 -0.009294959 0.000872683 3 6 0.022890671 -0.004813603 -0.006436307 4 6 -0.015798625 0.016503760 0.005082968 5 6 -0.015067296 -0.017455915 0.004775348 6 6 0.023305394 0.006614478 -0.005633780 7 6 0.008034116 0.005368343 0.002885387 8 6 0.004110323 -0.004698996 0.001922617 9 1 0.000279100 0.000009806 -0.000203365 10 1 -0.000200732 0.000180109 0.000188756 11 1 -0.000204699 -0.000189759 0.000105008 12 1 0.000372966 0.000005136 -0.000075833 13 1 -0.000638070 -0.004431014 -0.000281615 14 1 -0.001253067 0.001974030 -0.001590580 15 16 0.006407817 0.003752034 -0.001480599 16 8 0.001730177 0.000350190 0.001540561 17 8 -0.004465554 -0.000159325 0.000714208 18 1 0.001548399 -0.000341128 -0.002420273 19 1 0.000650343 0.000685211 -0.001849183 ------------------------------------------------------------------- Cartesian Forces: Max 0.023305394 RMS 0.007501257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018894796 RMS 0.003305188 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 --- -0.06691 -0.00149 0.00438 0.00876 0.01114 Eigenvalues --- 0.01135 0.01247 0.01596 0.01742 0.02212 Eigenvalues --- 0.02290 0.02643 0.02715 0.02801 0.02965 Eigenvalues --- 0.03380 0.03453 0.03574 0.04244 0.04436 Eigenvalues --- 0.04858 0.05076 0.05237 0.06232 0.09355 Eigenvalues --- 0.10433 0.10509 0.10907 0.11300 0.11594 Eigenvalues --- 0.15007 0.15302 0.16216 0.24779 0.25706 Eigenvalues --- 0.25765 0.26180 0.26608 0.27048 0.27105 Eigenvalues --- 0.27804 0.28122 0.37790 0.39571 0.46611 Eigenvalues --- 0.50014 0.51309 0.52053 0.53446 0.54289 Eigenvalues --- 0.68693 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.62305 -0.56499 0.21556 0.20632 0.18330 D22 D19 A22 A28 D45 1 -0.16399 -0.15348 0.13867 0.09703 -0.08650 RFO step: Lambda0=2.500863374D-05 Lambda=-1.28112758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.09428971 RMS(Int)= 0.00407512 Iteration 2 RMS(Cart)= 0.00472423 RMS(Int)= 0.00113632 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00113631 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72588 0.00613 0.00000 0.03778 0.03767 2.76355 R2 2.80045 -0.00862 0.00000 -0.05819 -0.05840 2.74205 R3 2.57378 0.00858 0.00000 0.03386 0.03268 2.60646 R4 2.79281 -0.00837 0.00000 -0.05743 -0.05736 2.73546 R5 2.59332 0.00710 0.00000 0.01960 0.02083 2.61415 R6 2.52449 0.01885 0.00000 0.06184 0.06207 2.58656 R7 2.06160 0.00000 0.00000 -0.00218 -0.00218 2.05942 R8 2.76592 -0.00790 0.00000 -0.04737 -0.04723 2.71869 R9 2.05910 0.00013 0.00000 -0.00103 -0.00103 2.05806 R10 2.52287 0.01889 0.00000 0.06225 0.06215 2.58502 R11 2.05929 0.00012 0.00000 -0.00108 -0.00108 2.05821 R12 2.06140 0.00000 0.00000 -0.00205 -0.00205 2.05935 R13 2.04555 0.00034 0.00000 0.00543 0.00543 2.05098 R14 4.65430 -0.00138 0.00000 -0.16361 -0.16231 4.49199 R15 2.05688 0.00003 0.00000 -0.00247 -0.00247 2.05441 R16 2.05519 0.00068 0.00000 -0.00008 -0.00008 2.05511 R17 4.26019 0.00422 0.00000 0.13772 0.13635 4.39654 R18 2.06102 -0.00032 0.00000 -0.00971 -0.00971 2.05131 R19 2.70950 0.00049 0.00000 0.00006 0.00006 2.70956 R20 2.69004 0.00066 0.00000 0.00226 0.00226 2.69230 A1 2.04834 0.00189 0.00000 0.00736 0.00849 2.05683 A2 2.14732 -0.00162 0.00000 -0.03124 -0.03360 2.11373 A3 2.07840 -0.00040 0.00000 0.02388 0.02499 2.10338 A4 2.05684 0.00133 0.00000 0.00715 0.00645 2.06329 A5 2.13970 -0.00252 0.00000 -0.04692 -0.04714 2.09256 A6 2.07618 0.00105 0.00000 0.03886 0.03977 2.11595 A7 2.12732 -0.00041 0.00000 -0.00762 -0.00763 2.11969 A8 2.03113 -0.00014 0.00000 0.01991 0.01988 2.05101 A9 2.12427 0.00056 0.00000 -0.01192 -0.01197 2.11230 A10 2.10049 -0.00108 0.00000 0.00096 0.00109 2.10157 A11 2.13525 0.00083 0.00000 -0.01711 -0.01717 2.11808 A12 2.04744 0.00026 0.00000 0.01614 0.01608 2.06352 A13 2.10143 -0.00118 0.00000 0.00117 0.00095 2.10239 A14 2.04665 0.00031 0.00000 0.01617 0.01627 2.06293 A15 2.13510 0.00087 0.00000 -0.01735 -0.01724 2.11785 A16 2.12972 -0.00057 0.00000 -0.00790 -0.00843 2.12129 A17 2.02824 -0.00011 0.00000 0.02174 0.02198 2.05021 A18 2.12481 0.00069 0.00000 -0.01354 -0.01328 2.11153 A19 2.24285 -0.00070 0.00000 -0.02721 -0.02899 2.21386 A20 1.58849 0.00180 0.00000 0.00743 0.00431 1.59280 A21 2.08272 -0.00064 0.00000 0.00080 0.00196 2.08468 A22 1.36571 -0.00186 0.00000 0.04765 0.05102 1.41673 A23 1.92339 0.00129 0.00000 0.01514 0.01499 1.93838 A24 2.03894 -0.00013 0.00000 -0.02611 -0.02578 2.01317 A25 2.19709 -0.00019 0.00000 -0.01184 -0.01168 2.18541 A26 1.66312 0.00104 0.00000 -0.05044 -0.05103 1.61209 A27 2.06912 -0.00036 0.00000 0.02098 0.02035 2.08947 A28 1.47546 -0.00046 0.00000 0.01216 0.00972 1.48518 A29 1.94613 0.00012 0.00000 0.00267 0.00276 1.94889 A30 1.94016 0.00043 0.00000 0.00972 0.01261 1.95277 A31 1.33479 0.00118 0.00000 -0.02119 -0.02527 1.30951 A32 1.68804 -0.00005 0.00000 0.04227 0.04255 1.73059 A33 2.20420 -0.00088 0.00000 -0.03977 -0.03841 2.16579 A34 1.73884 0.00068 0.00000 0.04261 0.04350 1.78234 A35 2.08625 -0.00122 0.00000 -0.00649 -0.00682 2.07943 A36 2.19524 0.00064 0.00000 -0.00967 -0.01029 2.18495 D1 -0.03332 -0.00016 0.00000 0.00214 0.00105 -0.03227 D2 -3.01817 0.00073 0.00000 0.00514 0.00383 -3.01433 D3 2.96199 -0.00120 0.00000 0.00425 0.00234 2.96433 D4 -0.02286 -0.00030 0.00000 0.00726 0.00512 -0.01774 D5 -0.02074 -0.00012 0.00000 0.01079 0.01141 -0.00932 D6 -3.13192 -0.00033 0.00000 -0.00017 -0.00021 -3.13213 D7 -3.02203 0.00098 0.00000 0.01351 0.01522 -3.00682 D8 0.14997 0.00077 0.00000 0.00254 0.00360 0.15357 D9 0.68703 -0.00052 0.00000 -0.02860 -0.02946 0.65756 D10 -0.63501 0.00028 0.00000 -0.10119 -0.10200 -0.73701 D11 -2.76160 -0.00054 0.00000 -0.07502 -0.07458 -2.83617 D12 -2.60325 -0.00139 0.00000 -0.02787 -0.02963 -2.63288 D13 2.35790 -0.00059 0.00000 -0.10046 -0.10216 2.25573 D14 0.23131 -0.00141 0.00000 -0.07429 -0.07474 0.15657 D15 0.06992 0.00021 0.00000 -0.01591 -0.01499 0.05492 D16 -3.10422 0.00036 0.00000 -0.00362 -0.00314 -3.10736 D17 3.06063 -0.00098 0.00000 -0.02663 -0.02588 3.03475 D18 -0.11351 -0.00083 0.00000 -0.01434 -0.01402 -0.12753 D19 -0.78074 -0.00111 0.00000 0.06669 0.06559 -0.71514 D20 0.73903 -0.00095 0.00000 0.04475 0.04096 0.77999 D21 2.79136 0.00011 0.00000 0.03119 0.02972 2.82108 D22 2.51926 -0.00023 0.00000 0.07255 0.07163 2.59089 D23 -2.24416 -0.00006 0.00000 0.05062 0.04700 -2.19716 D24 -0.19183 0.00099 0.00000 0.03706 0.03576 -0.15607 D25 -0.05089 -0.00005 0.00000 0.01595 0.01578 -0.03511 D26 3.09519 0.00007 0.00000 0.01799 0.01760 3.11279 D27 3.12498 -0.00019 0.00000 0.00242 0.00291 3.12789 D28 -0.01213 -0.00008 0.00000 0.00446 0.00474 -0.00739 D29 -0.00597 -0.00013 0.00000 -0.00207 -0.00250 -0.00847 D30 3.13860 0.00011 0.00000 0.00127 0.00126 3.13986 D31 3.13136 -0.00023 0.00000 -0.00409 -0.00436 3.12700 D32 -0.00726 0.00000 0.00000 -0.00075 -0.00059 -0.00785 D33 0.04207 0.00016 0.00000 -0.01175 -0.01152 0.03055 D34 -3.13160 0.00037 0.00000 0.00043 0.00111 -3.13049 D35 -3.10265 -0.00009 0.00000 -0.01520 -0.01535 -3.11800 D36 0.00686 0.00012 0.00000 -0.00302 -0.00272 0.00414 D37 0.74127 0.00059 0.00000 0.09675 0.09655 0.83782 D38 2.45747 0.00140 0.00000 0.12940 0.12914 2.58661 D39 -1.29898 0.00136 0.00000 0.12379 0.12403 -1.17494 D40 -1.51410 0.00150 0.00000 0.13372 0.13315 -1.38095 D41 0.20210 0.00231 0.00000 0.16637 0.16574 0.36784 D42 2.72884 0.00227 0.00000 0.16076 0.16064 2.88948 D43 2.90399 0.00091 0.00000 0.09288 0.09237 2.99636 D44 -1.66300 0.00172 0.00000 0.12552 0.12496 -1.53804 D45 0.86374 0.00168 0.00000 0.11992 0.11986 0.98360 D46 -0.75143 -0.00133 0.00000 -0.09754 -0.09847 -0.84990 D47 -2.40355 -0.00129 0.00000 -0.12860 -0.12841 -2.53196 D48 1.41790 -0.00184 0.00000 -0.15509 -0.15576 1.26214 D49 1.44115 -0.00160 0.00000 -0.10631 -0.10678 1.33437 D50 -0.21097 -0.00156 0.00000 -0.13737 -0.13673 -0.34770 D51 -2.67271 -0.00211 0.00000 -0.16386 -0.16408 -2.83678 D52 -2.90526 -0.00162 0.00000 -0.09840 -0.09934 -3.00460 D53 1.72581 -0.00159 0.00000 -0.12946 -0.12929 1.59652 D54 -0.73593 -0.00213 0.00000 -0.15594 -0.15663 -0.89256 Item Value Threshold Converged? Maximum Force 0.018895 0.000450 NO RMS Force 0.003305 0.000300 NO Maximum Displacement 0.480836 0.001800 NO RMS Displacement 0.094993 0.001200 NO Predicted change in Energy=-8.787702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805472 0.745829 -0.379792 2 6 0 -0.795414 -0.716104 -0.415567 3 6 0 -1.971850 -1.420217 0.048758 4 6 0 -3.093990 -0.747873 0.451535 5 6 0 -3.116137 0.690573 0.463504 6 6 0 -2.013207 1.404244 0.082109 7 6 0 0.344654 1.472155 -0.607982 8 6 0 0.377686 -1.390704 -0.702635 9 1 0 -1.939726 -2.509542 0.047794 10 1 0 -3.987551 -1.279568 0.775488 11 1 0 -4.028452 1.188528 0.789066 12 1 0 -2.017139 2.493888 0.097689 13 1 0 1.128239 1.242621 -1.322999 14 1 0 1.099803 -1.098080 -1.461322 15 16 0 1.620403 -0.031682 0.719175 16 8 0 2.873364 0.060845 0.028224 17 8 0 1.468721 -0.179228 2.128076 18 1 0 0.471893 -2.440615 -0.443525 19 1 0 0.387976 2.514483 -0.302093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462405 0.000000 3 C 2.497168 1.447541 0.000000 4 C 2.856495 2.456894 1.368749 0.000000 5 C 2.460360 2.852588 2.436563 1.438667 0.000000 6 C 1.451030 2.495311 2.824961 2.436427 1.367933 7 C 1.379279 2.474925 3.763418 4.227928 3.706215 8 C 2.463507 1.383350 2.466938 3.714549 4.230649 9 H 3.473730 2.177286 1.089799 2.144483 3.434748 10 H 3.944937 3.453381 2.147316 1.089080 2.176730 11 H 3.456850 3.940977 3.403413 2.176418 1.089160 12 H 2.179871 3.472764 3.914673 3.434215 2.143259 13 H 2.208094 2.891449 4.310798 4.993822 4.638004 14 H 2.863526 2.198035 3.437902 4.622723 4.967735 15 S 2.774368 2.755403 3.909191 4.775988 4.798107 16 O 3.764241 3.776312 5.066564 6.036765 6.038224 17 O 3.509571 3.447415 4.207274 4.894128 4.954622 18 H 3.433533 2.140277 2.693592 4.047472 4.847783 19 H 2.135062 3.442380 4.601493 4.830632 4.023878 6 7 8 9 10 6 C 0.000000 7 C 2.457712 0.000000 8 C 3.760842 2.864614 0.000000 9 H 3.914626 4.637062 2.680548 0.000000 10 H 3.403183 5.315446 4.610042 2.497191 0.000000 11 H 2.146516 4.599592 5.318991 4.311378 2.468472 12 H 1.089762 2.668329 4.633116 5.004278 4.310557 13 H 3.445162 1.085330 2.807594 5.036885 6.077532 14 H 4.281897 2.811503 1.087515 3.675377 5.560345 15 S 3.958644 2.377059 2.326549 4.389198 5.745392 16 O 5.068156 2.964949 2.978180 5.456474 7.030452 17 O 4.337879 3.387715 3.266643 4.623359 5.728102 18 H 4.608140 3.918291 1.085507 2.462123 4.766619 19 H 2.673186 1.087149 3.925688 5.548103 5.890776 11 12 13 14 15 11 H 0.000000 12 H 2.495465 0.000000 13 H 5.572720 3.671162 0.000000 14 H 6.049118 5.004806 2.344957 0.000000 15 S 5.779564 4.471740 2.456939 2.482498 0.000000 16 O 7.034601 5.462741 2.503569 2.589859 1.433836 17 O 5.820878 4.839344 3.748000 3.723463 1.424704 18 H 5.911266 5.553153 3.843240 1.797938 2.910997 19 H 4.738525 2.438202 1.791054 3.860197 3.007461 16 17 18 19 16 O 0.000000 17 O 2.537723 0.000000 18 H 3.499559 3.566605 0.000000 19 H 3.508076 3.785474 4.957826 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 -0.683997 0.782955 -0.528284 2 6 0 -0.669592 -0.675223 -0.638446 3 6 0 -1.807107 -1.411367 -0.129005 4 6 0 -2.901277 -0.769296 0.384814 5 6 0 -2.929305 0.666518 0.470919 6 6 0 -1.859324 1.407451 0.049730 7 6 0 0.443784 1.529251 -0.799508 8 6 0 0.483565 -1.324916 -1.040671 9 1 0 -1.769997 -2.498977 -0.187217 10 1 0 -3.767310 -1.323887 0.743300 11 1 0 -3.818785 1.140017 0.884310 12 1 0 -1.867285 2.494881 0.120545 13 1 0 1.176184 1.342251 -1.578330 14 1 0 1.149116 -0.988751 -1.832330 15 16 0 1.816835 -0.028534 0.357403 16 8 0 3.017618 0.108781 -0.414058 17 8 0 1.765371 -0.247637 1.764217 18 1 0 0.600718 -2.385664 -0.842139 19 1 0 0.503611 2.555290 -0.445167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043177 0.6840368 0.6358793 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 336.3848845954 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 0.033634 0.009126 0.010122 Ang= 4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644337186640E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-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 0.001052709 -0.005050122 -0.004540854 2 6 0.005105869 0.006536672 -0.003761079 3 6 -0.011529894 0.004460271 0.005063517 4 6 0.010041503 -0.007645634 -0.003302048 5 6 0.009466342 0.007808616 -0.003077802 6 6 -0.010689386 -0.005238157 0.005178215 7 6 -0.000423783 -0.002645178 0.006213162 8 6 -0.000716205 0.002901956 0.006391474 9 1 -0.000358992 0.000165092 -0.000135752 10 1 0.000232852 -0.000186561 -0.000206323 11 1 0.000199416 0.000182025 -0.000232958 12 1 -0.000266053 -0.000212759 -0.000025730 13 1 -0.002171108 -0.001878350 -0.000814811 14 1 -0.001464341 0.001627669 0.000796514 15 16 0.005547522 0.000108604 -0.006491656 16 8 -0.000765064 -0.000475182 0.001067066 17 8 -0.004940798 0.000312700 -0.000348331 18 1 0.000608638 -0.000445369 -0.001130695 19 1 0.001070775 -0.000326292 -0.000641907 ------------------------------------------------------------------- Cartesian Forces: Max 0.011529894 RMS 0.004232046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012179066 RMS 0.002022245 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 --- -0.06666 -0.00030 0.00438 0.00871 0.01117 Eigenvalues --- 0.01147 0.01250 0.01608 0.01735 0.02212 Eigenvalues --- 0.02334 0.02645 0.02722 0.02808 0.02965 Eigenvalues --- 0.03391 0.03443 0.03565 0.04245 0.04452 Eigenvalues --- 0.04875 0.05074 0.05231 0.06270 0.09697 Eigenvalues --- 0.10251 0.10550 0.10906 0.11338 0.11550 Eigenvalues --- 0.15000 0.15312 0.16193 0.25697 0.25743 Eigenvalues --- 0.25912 0.26174 0.26943 0.27032 0.27265 Eigenvalues --- 0.27967 0.28123 0.37416 0.39815 0.46589 Eigenvalues --- 0.50016 0.51311 0.51992 0.53456 0.54293 Eigenvalues --- 0.69267 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.63224 -0.55700 0.21424 0.20624 0.17890 D22 D19 A22 A28 D23 1 -0.16129 -0.15258 0.14179 0.09268 -0.08241 RFO step: Lambda0=8.266631203D-05 Lambda=-6.34373837D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.10249497 RMS(Int)= 0.00920767 Iteration 2 RMS(Cart)= 0.00928715 RMS(Int)= 0.00155462 Iteration 3 RMS(Cart)= 0.00009883 RMS(Int)= 0.00155149 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00155149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76355 -0.00650 0.00000 -0.03874 -0.03976 2.72378 R2 2.74205 0.00177 0.00000 0.02471 0.02445 2.76650 R3 2.60646 -0.00203 0.00000 -0.00325 -0.00445 2.60201 R4 2.73546 0.00233 0.00000 0.03184 0.03175 2.76721 R5 2.61415 -0.00310 0.00000 -0.00991 -0.00937 2.60478 R6 2.58656 -0.01218 0.00000 -0.05112 -0.05084 2.53572 R7 2.05942 -0.00018 0.00000 0.00015 0.00015 2.05957 R8 2.71869 0.00217 0.00000 0.03083 0.03120 2.74989 R9 2.05806 -0.00016 0.00000 0.00160 0.00160 2.05966 R10 2.58502 -0.01181 0.00000 -0.05010 -0.05000 2.53501 R11 2.05821 -0.00015 0.00000 0.00142 0.00142 2.05963 R12 2.05935 -0.00021 0.00000 -0.00015 -0.00015 2.05920 R13 2.05098 -0.00063 0.00000 0.00550 0.00550 2.05648 R14 4.49199 -0.00306 0.00000 -0.10357 -0.10235 4.38964 R15 2.05441 -0.00045 0.00000 -0.00600 -0.00600 2.04842 R16 2.05511 -0.00109 0.00000 -0.00359 -0.00359 2.05151 R17 4.39654 -0.00414 0.00000 0.07957 0.07916 4.47570 R18 2.05131 0.00021 0.00000 -0.00563 -0.00563 2.04568 R19 2.70956 -0.00121 0.00000 -0.00795 -0.00795 2.70161 R20 2.69230 0.00015 0.00000 0.00045 0.00045 2.69275 A1 2.05683 -0.00036 0.00000 0.00771 0.00860 2.06543 A2 2.11373 -0.00088 0.00000 -0.03156 -0.03444 2.07928 A3 2.10338 0.00115 0.00000 0.02131 0.02311 2.12650 A4 2.06329 -0.00077 0.00000 -0.00265 -0.00307 2.06022 A5 2.09256 0.00122 0.00000 -0.00460 -0.00605 2.08651 A6 2.11595 -0.00052 0.00000 0.00395 0.00565 2.12161 A7 2.11969 0.00003 0.00000 -0.00491 -0.00523 2.11446 A8 2.05101 0.00027 0.00000 -0.00925 -0.00910 2.04191 A9 2.11230 -0.00030 0.00000 0.01429 0.01443 2.12673 A10 2.10157 0.00063 0.00000 0.00510 0.00527 2.10685 A11 2.11808 -0.00063 0.00000 0.00857 0.00849 2.12656 A12 2.06352 0.00000 0.00000 -0.01368 -0.01376 2.04975 A13 2.10239 0.00057 0.00000 0.00369 0.00366 2.10605 A14 2.06293 0.00001 0.00000 -0.01286 -0.01284 2.05008 A15 2.11785 -0.00057 0.00000 0.00917 0.00919 2.12704 A16 2.12129 -0.00010 0.00000 -0.00796 -0.00859 2.11270 A17 2.05021 0.00030 0.00000 -0.00784 -0.00753 2.04268 A18 2.11153 -0.00020 0.00000 0.01580 0.01613 2.12765 A19 2.21386 -0.00126 0.00000 -0.05422 -0.05583 2.15803 A20 1.59280 0.00137 0.00000 -0.00261 -0.00354 1.58926 A21 2.08468 0.00036 0.00000 0.03299 0.03384 2.11852 A22 1.41673 -0.00049 0.00000 0.05746 0.06093 1.47766 A23 1.93838 0.00065 0.00000 0.01163 0.01217 1.95056 A24 2.01317 -0.00071 0.00000 -0.04517 -0.04558 1.96758 A25 2.18541 -0.00086 0.00000 -0.03417 -0.03517 2.15024 A26 1.61209 0.00123 0.00000 -0.03791 -0.03751 1.57459 A27 2.08947 0.00018 0.00000 0.03633 0.03613 2.12560 A28 1.48518 -0.00106 0.00000 -0.01791 -0.01974 1.46544 A29 1.94889 0.00050 0.00000 0.01370 0.01383 1.96272 A30 1.95277 0.00001 0.00000 0.00545 0.00616 1.95892 A31 1.30951 -0.00112 0.00000 -0.03132 -0.03500 1.27451 A32 1.73059 0.00159 0.00000 0.11886 0.11923 1.84982 A33 2.16579 -0.00213 0.00000 -0.12879 -0.13258 2.03322 A34 1.78234 0.00072 0.00000 0.07749 0.07837 1.86070 A35 2.07943 -0.00098 0.00000 -0.05797 -0.06696 2.01247 A36 2.18495 0.00122 0.00000 0.02147 0.02538 2.21033 D1 -0.03227 0.00036 0.00000 0.02860 0.02794 -0.00433 D2 -3.01433 0.00093 0.00000 0.05123 0.04979 -2.96455 D3 2.96433 -0.00019 0.00000 0.01072 0.01039 2.97472 D4 -0.01774 0.00037 0.00000 0.03334 0.03224 0.01450 D5 -0.00932 -0.00037 0.00000 -0.01564 -0.01530 -0.02462 D6 -3.13213 -0.00021 0.00000 -0.01591 -0.01596 3.13510 D7 -3.00682 0.00036 0.00000 0.00672 0.00777 -2.99905 D8 0.15357 0.00052 0.00000 0.00645 0.00711 0.16068 D9 0.65756 0.00098 0.00000 -0.01522 -0.01657 0.64099 D10 -0.73701 0.00041 0.00000 -0.09135 -0.09318 -0.83019 D11 -2.83617 0.00022 0.00000 -0.04703 -0.04735 -2.88352 D12 -2.63288 0.00028 0.00000 -0.03486 -0.03618 -2.66905 D13 2.25573 -0.00029 0.00000 -0.11099 -0.11279 2.14294 D14 0.15657 -0.00048 0.00000 -0.06667 -0.06696 0.08962 D15 0.05492 -0.00011 0.00000 -0.02534 -0.02482 0.03011 D16 -3.10736 -0.00012 0.00000 -0.01837 -0.01828 -3.12563 D17 3.03475 -0.00052 0.00000 -0.04911 -0.04827 2.98648 D18 -0.12753 -0.00053 0.00000 -0.04214 -0.04173 -0.16926 D19 -0.71514 -0.00018 0.00000 0.05993 0.05935 -0.65579 D20 0.77999 -0.00060 0.00000 0.01170 0.01151 0.79150 D21 2.82108 0.00028 0.00000 0.00539 0.00528 2.82637 D22 2.59089 0.00042 0.00000 0.08390 0.08286 2.67375 D23 -2.19716 0.00000 0.00000 0.03567 0.03502 -2.16214 D24 -0.15607 0.00088 0.00000 0.02936 0.02879 -0.12728 D25 -0.03511 -0.00012 0.00000 0.00768 0.00766 -0.02745 D26 3.11279 -0.00009 0.00000 0.00871 0.00849 3.12128 D27 3.12789 -0.00011 0.00000 0.00076 0.00110 3.12899 D28 -0.00739 -0.00008 0.00000 0.00178 0.00193 -0.00546 D29 -0.00847 0.00008 0.00000 0.00642 0.00607 -0.00240 D30 3.13986 0.00004 0.00000 0.00518 0.00506 -3.13827 D31 3.12700 0.00004 0.00000 0.00551 0.00536 3.13236 D32 -0.00785 0.00000 0.00000 0.00426 0.00434 -0.00351 D33 0.03055 0.00020 0.00000 -0.00189 -0.00189 0.02866 D34 -3.13049 0.00003 0.00000 -0.00187 -0.00147 -3.13196 D35 -3.11800 0.00024 0.00000 -0.00069 -0.00092 -3.11892 D36 0.00414 0.00007 0.00000 -0.00067 -0.00049 0.00365 D37 0.83782 -0.00091 0.00000 0.06946 0.07084 0.90866 D38 2.58661 -0.00067 0.00000 0.11770 0.11821 2.70481 D39 -1.17494 0.00102 0.00000 0.16211 0.15822 -1.01673 D40 -1.38095 0.00058 0.00000 0.12925 0.13064 -1.25031 D41 0.36784 0.00081 0.00000 0.17749 0.17801 0.54584 D42 2.88948 0.00251 0.00000 0.22190 0.21801 3.10749 D43 2.99636 0.00007 0.00000 0.09069 0.09259 3.08895 D44 -1.53804 0.00031 0.00000 0.13893 0.13996 -1.39809 D45 0.98360 0.00200 0.00000 0.18334 0.17997 1.16356 D46 -0.84990 0.00151 0.00000 -0.04931 -0.05067 -0.90057 D47 -2.53196 0.00022 0.00000 -0.14950 -0.15040 -2.68236 D48 1.26214 -0.00150 0.00000 -0.21348 -0.21116 1.05097 D49 1.33437 0.00056 0.00000 -0.08055 -0.08151 1.25285 D50 -0.34770 -0.00072 0.00000 -0.18074 -0.18125 -0.52894 D51 -2.83678 -0.00245 0.00000 -0.24472 -0.24201 -3.07879 D52 -3.00460 0.00068 0.00000 -0.07253 -0.07407 -3.07867 D53 1.59652 -0.00060 0.00000 -0.17272 -0.17380 1.42272 D54 -0.89256 -0.00233 0.00000 -0.23670 -0.23457 -1.12713 Item Value Threshold Converged? Maximum Force 0.012179 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.652243 0.001800 NO RMS Displacement 0.107041 0.001200 NO Predicted change in Energy=-4.940872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803239 0.728505 -0.409029 2 6 0 -0.795652 -0.711745 -0.465159 3 6 0 -1.976203 -1.426020 0.025163 4 6 0 -3.049394 -0.762127 0.481292 5 6 0 -3.056985 0.692103 0.533235 6 6 0 -1.989691 1.396802 0.128477 7 6 0 0.359926 1.415865 -0.674553 8 6 0 0.375230 -1.374157 -0.765498 9 1 0 -1.946026 -2.514879 -0.011042 10 1 0 -3.941121 -1.281911 0.831418 11 1 0 -3.955072 1.176680 0.916028 12 1 0 -1.970184 2.485632 0.166866 13 1 0 1.083971 1.108026 -1.426395 14 1 0 1.095802 -1.008661 -1.490582 15 16 0 1.559743 0.018074 0.740532 16 8 0 2.912763 0.059591 0.280687 17 8 0 1.123570 -0.040692 2.095802 18 1 0 0.508921 -2.425172 -0.543342 19 1 0 0.467445 2.463638 -0.418400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441363 0.000000 3 C 2.491253 1.464345 0.000000 4 C 2.838991 2.444927 1.341845 0.000000 5 C 2.443063 2.842747 2.431599 1.455178 0.000000 6 C 1.463968 2.494816 2.824745 2.430726 1.341472 7 C 1.376924 2.430212 3.744785 4.207505 3.695655 8 C 2.436605 1.378389 2.481344 3.695554 4.211441 9 H 3.461776 2.186521 1.089878 2.128839 3.437325 10 H 3.927694 3.449663 2.128783 1.089926 2.183424 11 H 3.448288 3.931382 3.388748 2.183626 1.089911 12 H 2.186530 3.464419 3.914223 3.436786 2.128875 13 H 2.177299 2.787206 4.230020 4.921529 4.600071 14 H 2.791748 2.171922 3.450925 4.596925 4.922811 15 S 2.722111 2.744851 3.885881 4.681887 4.670275 16 O 3.838206 3.860516 5.116085 6.021859 6.008473 17 O 3.252450 3.269900 3.976841 4.532189 4.522791 18 H 3.418404 2.154961 2.738127 4.059212 4.857171 19 H 2.150677 3.417697 4.614932 4.856250 4.057776 6 7 8 9 10 6 C 0.000000 7 C 2.483127 0.000000 8 C 3.751034 2.791546 0.000000 9 H 3.914412 4.605259 2.694194 0.000000 10 H 3.387877 5.295748 4.603209 2.492058 0.000000 11 H 2.128712 4.605037 5.299605 4.303874 2.460086 12 H 1.089681 2.698481 4.611750 5.003733 4.303557 13 H 3.456648 1.088243 2.664644 4.930470 6.005086 14 H 4.234132 2.661906 1.085614 3.702762 5.553101 15 S 3.856681 2.322896 2.368439 4.389889 5.653116 16 O 5.083833 3.044493 3.096645 5.506435 7.005616 17 O 3.953372 3.221736 3.244253 4.470213 5.365667 18 H 4.615397 3.846165 1.082525 2.513593 4.795819 19 H 2.733995 1.083975 3.854562 5.547649 5.918330 11 12 13 14 15 11 H 0.000000 12 H 2.492866 0.000000 13 H 5.557303 3.710006 0.000000 14 H 6.006564 4.935330 2.117692 0.000000 15 S 5.637939 4.344919 2.471827 2.499458 0.000000 16 O 6.987039 5.453605 2.712531 2.753163 1.429631 17 O 5.354108 4.435586 3.704996 3.714819 1.424942 18 H 5.918643 5.546743 3.686998 1.802276 2.953305 19 H 4.795374 2.507001 1.798289 3.687989 2.918394 16 17 18 19 16 O 0.000000 17 O 2.550670 0.000000 18 H 3.554087 3.609518 0.000000 19 H 3.499678 3.608792 4.890582 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 -0.641830 0.703313 -0.653523 2 6 0 -0.658666 -0.737856 -0.636979 3 6 0 -1.814063 -1.405949 -0.034472 4 6 0 -2.844852 -0.701380 0.457061 5 6 0 -2.828097 0.753543 0.435636 6 6 0 -1.780132 1.418320 -0.073665 7 6 0 0.510809 1.355988 -1.029502 8 6 0 0.479985 -1.434944 -0.979764 9 1 0 -1.801992 -2.495626 -0.017363 10 1 0 -3.718643 -1.187312 0.890995 11 1 0 -3.691647 1.272311 0.851650 12 1 0 -1.742489 2.507198 -0.091865 13 1 0 1.178675 0.998479 -1.810793 14 1 0 1.155829 -1.118663 -1.768280 15 16 0 1.782037 0.009131 0.372570 16 8 0 3.101879 0.003864 -0.176825 17 8 0 1.436307 0.025391 1.754838 18 1 0 0.613080 -2.475843 -0.713916 19 1 0 0.650175 2.413114 -0.834401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055168 0.7070638 0.6628937 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 338.3432174234 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998338 0.055677 0.013299 0.006652 Ang= 6.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.496549543334E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-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 -0.006248661 0.010561168 -0.001254613 2 6 -0.004103890 -0.012724344 0.001205953 3 6 0.015339751 -0.005653748 -0.006196041 4 6 -0.012403904 0.009963636 0.005422528 5 6 -0.012720970 -0.010786578 0.004825677 6 6 0.015920820 0.006104934 -0.006333290 7 6 0.003062365 0.001818177 0.003328361 8 6 0.001508301 0.002124037 0.004833557 9 1 0.000277426 -0.000221699 -0.000275569 10 1 -0.000382182 0.000172290 0.000100720 11 1 -0.000355101 -0.000196244 0.000167970 12 1 0.000366518 0.000287591 -0.000113353 13 1 -0.000412585 0.000850683 -0.000384497 14 1 0.000748885 -0.000941983 -0.000294403 15 16 0.004207991 -0.001357641 -0.004033351 16 8 -0.001622419 -0.000011687 0.000009398 17 8 -0.002080445 0.000318208 -0.000173660 18 1 -0.000929045 -0.000371348 -0.000971184 19 1 -0.000172854 0.000064550 0.000135796 ------------------------------------------------------------------- Cartesian Forces: Max 0.015920820 RMS 0.005388554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016267184 RMS 0.002541748 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 --- -0.06631 0.00216 0.00478 0.00932 0.01125 Eigenvalues --- 0.01171 0.01252 0.01605 0.01731 0.02212 Eigenvalues --- 0.02326 0.02644 0.02719 0.02807 0.02963 Eigenvalues --- 0.03340 0.03420 0.03562 0.04239 0.04462 Eigenvalues --- 0.04912 0.05072 0.05221 0.06269 0.09720 Eigenvalues --- 0.10126 0.10647 0.10906 0.11356 0.11525 Eigenvalues --- 0.14980 0.15318 0.16106 0.25702 0.25757 Eigenvalues --- 0.26121 0.26171 0.27003 0.27008 0.27539 Eigenvalues --- 0.28123 0.28415 0.37114 0.39842 0.46502 Eigenvalues --- 0.50017 0.51311 0.51916 0.53447 0.54291 Eigenvalues --- 0.69796 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 -0.64039 -0.55011 0.21182 0.20636 0.17437 D22 D19 A22 A28 D23 1 -0.15717 -0.15081 0.14726 0.08792 -0.08398 RFO step: Lambda0=1.929715846D-04 Lambda=-3.60987423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04060578 RMS(Int)= 0.00152089 Iteration 2 RMS(Cart)= 0.00142627 RMS(Int)= 0.00054217 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00054217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72378 0.01012 0.00000 0.05887 0.05882 2.78260 R2 2.76650 -0.00381 0.00000 -0.03449 -0.03450 2.73200 R3 2.60201 0.00284 0.00000 -0.00014 -0.00061 2.60140 R4 2.76721 -0.00338 0.00000 -0.03308 -0.03305 2.73416 R5 2.60478 0.00041 0.00000 -0.00861 -0.00822 2.59656 R6 2.53572 0.01559 0.00000 0.04765 0.04765 2.58337 R7 2.05957 0.00024 0.00000 -0.00071 -0.00071 2.05886 R8 2.74989 -0.00288 0.00000 -0.03203 -0.03205 2.71784 R9 2.05966 0.00026 0.00000 -0.00107 -0.00107 2.05860 R10 2.53501 0.01627 0.00000 0.04958 0.04956 2.58457 R11 2.05963 0.00026 0.00000 -0.00121 -0.00121 2.05843 R12 2.05920 0.00029 0.00000 -0.00037 -0.00037 2.05883 R13 2.05648 -0.00025 0.00000 -0.00116 -0.00116 2.05533 R14 4.38964 0.00009 0.00000 0.14003 0.14020 4.52984 R15 2.04842 0.00008 0.00000 -0.00325 -0.00325 2.04517 R16 2.05151 0.00038 0.00000 0.00593 0.00593 2.05744 R17 4.47570 -0.00140 0.00000 -0.07745 -0.07754 4.39816 R18 2.04568 0.00005 0.00000 0.00258 0.00258 2.04825 R19 2.70161 -0.00154 0.00000 -0.00793 -0.00793 2.69368 R20 2.69275 0.00046 0.00000 -0.00017 -0.00017 2.69258 A1 2.06543 0.00040 0.00000 -0.00558 -0.00558 2.05985 A2 2.07928 -0.00042 0.00000 -0.00743 -0.00809 2.07119 A3 2.12650 -0.00011 0.00000 0.00611 0.00581 2.13230 A4 2.06022 0.00092 0.00000 -0.00137 -0.00157 2.05865 A5 2.08651 -0.00069 0.00000 -0.00718 -0.00672 2.07979 A6 2.12161 -0.00030 0.00000 0.00684 0.00656 2.12817 A7 2.11446 0.00006 0.00000 0.00445 0.00451 2.11897 A8 2.04191 -0.00040 0.00000 0.00914 0.00911 2.05102 A9 2.12673 0.00033 0.00000 -0.01362 -0.01365 2.11308 A10 2.10685 -0.00084 0.00000 -0.00202 -0.00200 2.10485 A11 2.12656 0.00077 0.00000 -0.00988 -0.00989 2.11668 A12 2.04975 0.00007 0.00000 0.01189 0.01188 2.06163 A13 2.10605 -0.00073 0.00000 -0.00150 -0.00151 2.10454 A14 2.05008 0.00000 0.00000 0.01176 0.01177 2.06185 A15 2.12704 0.00073 0.00000 -0.01027 -0.01026 2.11678 A16 2.11270 0.00018 0.00000 0.00594 0.00595 2.11866 A17 2.04268 -0.00049 0.00000 0.00773 0.00773 2.05041 A18 2.12765 0.00030 0.00000 -0.01373 -0.01373 2.11392 A19 2.15803 -0.00014 0.00000 -0.01413 -0.01445 2.14358 A20 1.58926 0.00009 0.00000 0.00210 0.00240 1.59166 A21 2.11852 -0.00001 0.00000 0.01569 0.01588 2.13440 A22 1.47766 -0.00064 0.00000 -0.02217 -0.02202 1.45564 A23 1.95056 -0.00003 0.00000 0.00205 0.00206 1.95261 A24 1.96758 0.00105 0.00000 0.00436 0.00368 1.97126 A25 2.15024 0.00081 0.00000 -0.00449 -0.00424 2.14600 A26 1.57459 0.00098 0.00000 0.03865 0.03869 1.61328 A27 2.12560 -0.00099 0.00000 0.00184 0.00002 2.12562 A28 1.46544 -0.00102 0.00000 -0.02409 -0.02387 1.44158 A29 1.96272 -0.00016 0.00000 -0.01313 -0.01298 1.94974 A30 1.95892 0.00128 0.00000 0.02997 0.02930 1.98822 A31 1.27451 0.00280 0.00000 -0.00387 -0.00477 1.26974 A32 1.84982 -0.00004 0.00000 0.07466 0.07410 1.92392 A33 2.03322 -0.00206 0.00000 -0.09170 -0.09290 1.94031 A34 1.86070 0.00014 0.00000 0.03853 0.03819 1.89890 A35 2.01247 -0.00199 0.00000 -0.05668 -0.05921 1.95326 A36 2.21033 0.00158 0.00000 0.02810 0.02985 2.24018 D1 -0.00433 0.00022 0.00000 0.01754 0.01742 0.01309 D2 -2.96455 0.00072 0.00000 0.02712 0.02682 -2.93772 D3 2.97472 -0.00069 0.00000 -0.02831 -0.02797 2.94675 D4 0.01450 -0.00018 0.00000 -0.01873 -0.01857 -0.00406 D5 -0.02462 -0.00035 0.00000 -0.01558 -0.01544 -0.04006 D6 3.13510 -0.00036 0.00000 -0.01256 -0.01244 3.12266 D7 -2.99905 0.00061 0.00000 0.03293 0.03305 -2.96600 D8 0.16068 0.00060 0.00000 0.03596 0.03604 0.19672 D9 0.64099 0.00152 0.00000 0.02263 0.02249 0.66348 D10 -0.83019 0.00223 0.00000 0.04720 0.04650 -0.78370 D11 -2.88352 0.00090 0.00000 0.03508 0.03467 -2.84885 D12 -2.66905 0.00063 0.00000 -0.02608 -0.02605 -2.69510 D13 2.14294 0.00134 0.00000 -0.00151 -0.00204 2.14090 D14 0.08962 0.00001 0.00000 -0.01363 -0.01387 0.07575 D15 0.03011 0.00005 0.00000 -0.00996 -0.00990 0.02021 D16 -3.12563 0.00004 0.00000 -0.01220 -0.01220 -3.13783 D17 2.98648 -0.00050 0.00000 -0.02131 -0.02106 2.96542 D18 -0.16926 -0.00051 0.00000 -0.02355 -0.02336 -0.19262 D19 -0.65579 -0.00093 0.00000 0.03133 0.03147 -0.62432 D20 0.79150 -0.00156 0.00000 0.02830 0.02849 0.81999 D21 2.82637 0.00037 0.00000 0.09223 0.09233 2.91870 D22 2.67375 -0.00053 0.00000 0.04221 0.04221 2.71596 D23 -2.16214 -0.00117 0.00000 0.03918 0.03923 -2.12292 D24 -0.12728 0.00076 0.00000 0.10311 0.10307 -0.02421 D25 -0.02745 -0.00018 0.00000 -0.00058 -0.00051 -0.02795 D26 3.12128 -0.00005 0.00000 0.00085 0.00088 3.12217 D27 3.12899 -0.00017 0.00000 0.00157 0.00169 3.13068 D28 -0.00546 -0.00003 0.00000 0.00300 0.00307 -0.00239 D29 -0.00240 0.00008 0.00000 0.00314 0.00316 0.00075 D30 -3.13827 0.00018 0.00000 0.00477 0.00482 -3.13345 D31 3.13236 -0.00004 0.00000 0.00169 0.00173 3.13408 D32 -0.00351 0.00005 0.00000 0.00332 0.00339 -0.00012 D33 0.02866 0.00019 0.00000 0.00517 0.00521 0.03387 D34 -3.13196 0.00019 0.00000 0.00223 0.00233 -3.12962 D35 -3.11892 0.00008 0.00000 0.00355 0.00357 -3.11535 D36 0.00365 0.00009 0.00000 0.00061 0.00070 0.00435 D37 0.90866 -0.00093 0.00000 -0.01191 -0.01200 0.89666 D38 2.70481 -0.00015 0.00000 0.00995 0.01034 2.71515 D39 -1.01673 -0.00015 0.00000 0.04062 0.03914 -0.97758 D40 -1.25031 -0.00080 0.00000 0.00162 0.00182 -1.24849 D41 0.54584 -0.00002 0.00000 0.02347 0.02416 0.57000 D42 3.10749 -0.00003 0.00000 0.05415 0.05296 -3.12274 D43 3.08895 -0.00057 0.00000 0.00828 0.00845 3.09740 D44 -1.39809 0.00021 0.00000 0.03013 0.03079 -1.36729 D45 1.16356 0.00021 0.00000 0.06080 0.05959 1.22315 D46 -0.90057 0.00022 0.00000 0.00416 0.00371 -0.89686 D47 -2.68236 -0.00038 0.00000 -0.06543 -0.06578 -2.74814 D48 1.05097 -0.00072 0.00000 -0.09167 -0.09040 0.96057 D49 1.25285 0.00098 0.00000 -0.00360 -0.00425 1.24860 D50 -0.52894 0.00039 0.00000 -0.07319 -0.07374 -0.60268 D51 -3.07879 0.00005 0.00000 -0.09942 -0.09836 3.10603 D52 -3.07867 0.00046 0.00000 -0.02589 -0.02706 -3.10573 D53 1.42272 -0.00013 0.00000 -0.09549 -0.09655 1.32618 D54 -1.12713 -0.00047 0.00000 -0.12172 -0.12117 -1.24830 Item Value Threshold Converged? Maximum Force 0.016267 0.000450 NO RMS Force 0.002542 0.000300 NO Maximum Displacement 0.185289 0.001800 NO RMS Displacement 0.040623 0.001200 NO Predicted change in Energy=-1.993659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820603 0.758183 -0.440409 2 6 0 -0.793926 -0.713774 -0.469578 3 6 0 -1.948834 -1.423169 0.036715 4 6 0 -3.045115 -0.755607 0.507232 5 6 0 -3.067004 0.681984 0.543639 6 6 0 -1.991542 1.405538 0.107240 7 6 0 0.344779 1.445057 -0.695601 8 6 0 0.386700 -1.356546 -0.754097 9 1 0 -1.920026 -2.512076 0.015071 10 1 0 -3.920655 -1.291867 0.871328 11 1 0 -3.958045 1.172419 0.933556 12 1 0 -1.994347 2.494494 0.141157 13 1 0 1.066796 1.123804 -1.442883 14 1 0 1.114729 -0.970482 -1.465654 15 16 0 1.584330 -0.026721 0.733879 16 8 0 2.958859 -0.038459 0.356522 17 8 0 1.027058 -0.060974 2.044784 18 1 0 0.511246 -2.420761 -0.590548 19 1 0 0.469405 2.488509 -0.436850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472488 0.000000 3 C 2.501768 1.446854 0.000000 4 C 2.852724 2.454335 1.367062 0.000000 5 C 2.453665 2.853355 2.436995 1.438219 0.000000 6 C 1.445714 2.501698 2.829908 2.437326 1.367696 7 C 1.376603 2.451181 3.744819 4.216766 3.709213 8 C 2.455210 1.374039 2.466686 3.705326 4.215187 9 H 3.480055 2.176437 1.089503 2.143182 3.434671 10 H 3.941279 3.450892 2.145203 1.089363 2.175360 11 H 3.450060 3.941848 3.402695 2.175426 1.089273 12 H 2.175010 3.479510 3.919319 3.435299 2.144242 13 H 2.168158 2.790394 4.215483 4.923713 4.607578 14 H 2.790147 2.168185 3.442013 4.608986 4.924915 15 S 2.789038 2.752535 3.862557 4.691951 4.708860 16 O 3.943865 3.901523 5.109319 6.048530 6.071661 17 O 3.203288 3.172403 3.839771 4.407854 4.423433 18 H 3.449935 2.152188 2.727754 4.077446 4.870039 19 H 2.158278 3.442629 4.623134 4.875185 4.090364 6 7 8 9 10 6 C 0.000000 7 C 2.470732 0.000000 8 C 3.745270 2.802527 0.000000 9 H 3.919351 4.614467 2.692185 0.000000 10 H 3.403131 5.304710 4.604292 2.494915 0.000000 11 H 2.145757 4.608989 5.302891 4.309599 2.465356 12 H 1.089487 2.696849 4.615341 5.008709 4.310492 13 H 3.440304 1.087631 2.662534 4.926089 6.005473 14 H 4.215257 2.649648 1.088753 3.711980 5.560563 15 S 3.902679 2.397088 2.327407 4.355937 5.650164 16 O 5.162726 3.184524 3.096260 5.480774 7.011688 17 O 3.875136 3.200522 3.149968 4.337389 5.231822 18 H 4.625087 3.870827 1.083889 2.507229 4.801378 19 H 2.743195 1.082255 3.859007 5.560527 5.939293 11 12 13 14 15 11 H 0.000000 12 H 2.496375 0.000000 13 H 5.558674 3.709255 0.000000 14 H 6.006768 4.924860 2.094958 0.000000 15 S 5.674128 4.417553 2.515917 2.439089 0.000000 16 O 7.045761 5.567448 2.858078 2.754960 1.425435 17 O 5.254269 4.391252 3.683625 3.627404 1.424850 18 H 5.933667 5.565350 3.687689 1.798141 2.938885 19 H 4.817927 2.530652 1.797609 3.665992 2.989991 16 17 18 19 16 O 0.000000 17 O 2.565656 0.000000 18 H 3.544448 3.574861 0.000000 19 H 3.634885 3.601298 4.911854 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 -0.674367 0.765537 -0.647671 2 6 0 -0.641268 -0.706204 -0.680883 3 6 0 -1.757549 -1.422874 -0.103227 4 6 0 -2.825398 -0.762230 0.437239 5 6 0 -2.853063 0.675164 0.477313 6 6 0 -1.811694 1.405448 -0.025507 7 6 0 0.468488 1.459429 -0.975440 8 6 0 0.522460 -1.341809 -1.041060 9 1 0 -1.724013 -2.511570 -0.128439 10 1 0 -3.672920 -1.303981 0.855478 11 1 0 -3.720223 1.159969 0.923983 12 1 0 -1.818499 2.494326 0.010297 13 1 0 1.143250 1.143284 -1.767709 14 1 0 1.201492 -0.950660 -1.796905 15 16 0 1.804882 -0.007004 0.369795 16 8 0 3.152629 -0.010353 -0.094350 17 8 0 1.332438 -0.046126 1.713470 18 1 0 0.663193 -2.405497 -0.887512 19 1 0 0.603430 2.503252 -0.723447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101777 0.7060076 0.6598639 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 338.1132994003 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.026711 0.003531 -0.006407 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.501333492531E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-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 0.007460218 -0.009118017 0.001758818 2 6 -0.000204307 0.010172227 -0.000045699 3 6 -0.012273360 0.003127192 0.004129481 4 6 0.008700337 -0.008817477 -0.003767495 5 6 0.009004938 0.009711571 -0.003522190 6 6 -0.013180416 -0.003637298 0.004244960 7 6 0.000397376 -0.002078624 -0.001527136 8 6 0.003068820 -0.000505205 -0.003111765 9 1 -0.000168867 -0.000011879 0.000106643 10 1 0.000202134 -0.000177991 -0.000078045 11 1 0.000236728 0.000202447 0.000000005 12 1 -0.000238360 0.000011938 0.000138109 13 1 0.000527653 0.000698289 0.001332662 14 1 -0.000343263 -0.001926534 -0.001382282 15 16 -0.002708013 0.001990535 -0.000166767 16 8 -0.000470857 0.000128214 -0.000521490 17 8 0.000949984 -0.000130685 0.000415144 18 1 0.000069886 0.000546933 0.001518267 19 1 -0.001030631 -0.000185638 0.000478781 ------------------------------------------------------------------- Cartesian Forces: Max 0.013180416 RMS 0.004260988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011579313 RMS 0.001897712 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 --- -0.06641 0.00159 0.00491 0.00930 0.01116 Eigenvalues --- 0.01173 0.01254 0.01626 0.01730 0.02223 Eigenvalues --- 0.02291 0.02646 0.02738 0.02871 0.02964 Eigenvalues --- 0.03373 0.03504 0.03552 0.04238 0.04589 Eigenvalues --- 0.04910 0.05137 0.05235 0.06292 0.09849 Eigenvalues --- 0.10298 0.10669 0.10906 0.11396 0.11515 Eigenvalues --- 0.14945 0.15332 0.15988 0.25708 0.25762 Eigenvalues --- 0.26160 0.26276 0.27004 0.27012 0.27665 Eigenvalues --- 0.28123 0.30229 0.37269 0.39860 0.46991 Eigenvalues --- 0.50017 0.51313 0.51897 0.53437 0.54284 Eigenvalues --- 0.70532 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.63844 0.55177 -0.21381 -0.20858 -0.17394 D22 D19 A22 D23 D41 1 0.15517 0.14866 -0.14790 0.08569 -0.08530 RFO step: Lambda0=1.527789414D-06 Lambda=-1.86804032D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03996386 RMS(Int)= 0.00112384 Iteration 2 RMS(Cart)= 0.00113122 RMS(Int)= 0.00020301 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00020301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78260 -0.00663 0.00000 -0.02321 -0.02328 2.75931 R2 2.73200 0.00464 0.00000 0.01826 0.01827 2.75027 R3 2.60140 -0.00128 0.00000 -0.00013 -0.00014 2.60126 R4 2.73416 0.00395 0.00000 0.01591 0.01589 2.75005 R5 2.59656 0.00319 0.00000 0.00503 0.00498 2.60154 R6 2.58337 -0.01081 0.00000 -0.01922 -0.01923 2.56415 R7 2.05886 0.00001 0.00000 0.00055 0.00055 2.05941 R8 2.71784 0.00403 0.00000 0.01432 0.01433 2.73217 R9 2.05860 -0.00010 0.00000 0.00031 0.00031 2.05891 R10 2.58457 -0.01158 0.00000 -0.02047 -0.02045 2.56412 R11 2.05843 -0.00010 0.00000 0.00041 0.00041 2.05884 R12 2.05883 0.00002 0.00000 0.00054 0.00054 2.05938 R13 2.05533 -0.00077 0.00000 -0.00155 -0.00155 2.05378 R14 4.52984 -0.00277 0.00000 -0.04855 -0.04862 4.48122 R15 2.04517 -0.00018 0.00000 0.00228 0.00228 2.04744 R16 2.05744 -0.00001 0.00000 -0.00413 -0.00413 2.05331 R17 4.39816 0.00052 0.00000 0.05752 0.05767 4.45583 R18 2.04825 -0.00030 0.00000 -0.00042 -0.00042 2.04783 R19 2.69368 -0.00032 0.00000 0.00294 0.00294 2.69662 R20 2.69258 0.00001 0.00000 -0.00040 -0.00040 2.69217 A1 2.05985 -0.00064 0.00000 -0.00025 -0.00033 2.05952 A2 2.07119 0.00170 0.00000 0.01845 0.01829 2.08948 A3 2.13230 -0.00093 0.00000 -0.01349 -0.01351 2.11879 A4 2.05865 -0.00038 0.00000 0.00050 0.00057 2.05922 A5 2.07979 -0.00032 0.00000 0.00930 0.00918 2.08897 A6 2.12817 0.00075 0.00000 -0.00986 -0.00981 2.11836 A7 2.11897 -0.00007 0.00000 0.00005 0.00001 2.11898 A8 2.05102 0.00024 0.00000 -0.00561 -0.00558 2.04543 A9 2.11308 -0.00017 0.00000 0.00553 0.00555 2.11863 A10 2.10485 0.00050 0.00000 -0.00024 -0.00026 2.10459 A11 2.11668 -0.00052 0.00000 0.00521 0.00522 2.12190 A12 2.06163 0.00002 0.00000 -0.00496 -0.00495 2.05668 A13 2.10454 0.00053 0.00000 -0.00015 -0.00014 2.10439 A14 2.06185 0.00002 0.00000 -0.00510 -0.00510 2.05675 A15 2.11678 -0.00056 0.00000 0.00526 0.00525 2.12203 A16 2.11866 0.00007 0.00000 0.00018 0.00018 2.11884 A17 2.05041 0.00025 0.00000 -0.00496 -0.00496 2.04545 A18 2.11392 -0.00032 0.00000 0.00479 0.00479 2.11871 A19 2.14358 0.00063 0.00000 0.01340 0.01337 2.15695 A20 1.59166 -0.00053 0.00000 0.00619 0.00639 1.59804 A21 2.13440 -0.00043 0.00000 -0.01315 -0.01319 2.12121 A22 1.45564 0.00015 0.00000 -0.01480 -0.01489 1.44075 A23 1.95261 -0.00002 0.00000 0.00098 0.00104 1.95365 A24 1.97126 0.00010 0.00000 0.00837 0.00841 1.97967 A25 2.14600 0.00016 0.00000 0.01431 0.01428 2.16028 A26 1.61328 -0.00150 0.00000 -0.00726 -0.00747 1.60581 A27 2.12562 0.00047 0.00000 -0.00899 -0.00930 2.11632 A28 1.44158 0.00187 0.00000 0.01205 0.01231 1.45389 A29 1.94974 -0.00058 0.00000 0.00312 0.00316 1.95289 A30 1.98822 -0.00028 0.00000 -0.02162 -0.02197 1.96625 A31 1.26974 -0.00032 0.00000 0.01077 0.01032 1.28006 A32 1.92392 -0.00015 0.00000 -0.05390 -0.05396 1.86995 A33 1.94031 0.00041 0.00000 0.05951 0.05902 1.99934 A34 1.89890 -0.00009 0.00000 -0.02623 -0.02628 1.87261 A35 1.95326 0.00035 0.00000 0.03019 0.02914 1.98241 A36 2.24018 -0.00023 0.00000 -0.01065 -0.01001 2.23017 D1 0.01309 -0.00044 0.00000 -0.01184 -0.01177 0.00132 D2 -2.93772 -0.00083 0.00000 -0.01035 -0.01030 -2.94802 D3 2.94675 0.00014 0.00000 0.01085 0.01125 2.95800 D4 -0.00406 -0.00024 0.00000 0.01234 0.01272 0.00866 D5 -0.04006 0.00056 0.00000 0.00837 0.00832 -0.03174 D6 3.12266 0.00037 0.00000 0.00773 0.00768 3.13035 D7 -2.96600 -0.00038 0.00000 -0.01926 -0.01915 -2.98515 D8 0.19672 -0.00057 0.00000 -0.01990 -0.01979 0.17693 D9 0.66348 -0.00105 0.00000 -0.02063 -0.02063 0.64286 D10 -0.78370 -0.00085 0.00000 -0.00621 -0.00617 -0.78987 D11 -2.84885 -0.00043 0.00000 -0.01629 -0.01632 -2.86517 D12 -2.69510 -0.00038 0.00000 0.00492 0.00502 -2.69009 D13 2.14090 -0.00018 0.00000 0.01935 0.01947 2.16037 D14 0.07575 0.00023 0.00000 0.00927 0.00933 0.08508 D15 0.02021 0.00005 0.00000 0.00951 0.00950 0.02971 D16 -3.13783 0.00003 0.00000 0.00775 0.00775 -3.13008 D17 2.96542 0.00032 0.00000 0.01023 0.01023 2.97565 D18 -0.19262 0.00030 0.00000 0.00847 0.00848 -0.18414 D19 -0.62432 -0.00087 0.00000 -0.04435 -0.04424 -0.66856 D20 0.81999 0.00038 0.00000 -0.03526 -0.03500 0.78499 D21 2.91870 -0.00089 0.00000 -0.07128 -0.07115 2.84755 D22 2.71596 -0.00113 0.00000 -0.04409 -0.04400 2.67196 D23 -2.12292 0.00012 0.00000 -0.03499 -0.03476 -2.15767 D24 -0.02421 -0.00115 0.00000 -0.07102 -0.07091 -0.09512 D25 -0.02795 0.00019 0.00000 -0.00324 -0.00324 -0.03119 D26 3.12217 0.00003 0.00000 -0.00477 -0.00476 3.11741 D27 3.13068 0.00021 0.00000 -0.00131 -0.00131 3.12937 D28 -0.00239 0.00005 0.00000 -0.00284 -0.00283 -0.00522 D29 0.00075 -0.00009 0.00000 -0.00074 -0.00072 0.00004 D30 -3.13345 -0.00014 0.00000 -0.00204 -0.00200 -3.13545 D31 3.13408 0.00006 0.00000 0.00079 0.00079 3.13488 D32 -0.00012 0.00001 0.00000 -0.00051 -0.00049 -0.00061 D33 0.03387 -0.00030 0.00000 -0.00208 -0.00203 0.03183 D34 -3.12962 -0.00010 0.00000 -0.00153 -0.00149 -3.13111 D35 -3.11535 -0.00024 0.00000 -0.00078 -0.00075 -3.11610 D36 0.00435 -0.00004 0.00000 -0.00023 -0.00020 0.00414 D37 0.89666 0.00025 0.00000 -0.02098 -0.02081 0.87585 D38 2.71515 0.00009 0.00000 -0.03407 -0.03395 2.68121 D39 -0.97758 0.00005 0.00000 -0.04511 -0.04566 -1.02324 D40 -1.24849 -0.00044 0.00000 -0.03446 -0.03423 -1.28272 D41 0.57000 -0.00060 0.00000 -0.04755 -0.04737 0.52263 D42 -3.12274 -0.00065 0.00000 -0.05859 -0.05908 3.10137 D43 3.09740 -0.00048 0.00000 -0.02979 -0.02950 3.06790 D44 -1.36729 -0.00064 0.00000 -0.04288 -0.04264 -1.40993 D45 1.22315 -0.00069 0.00000 -0.05392 -0.05435 1.16880 D46 -0.89686 0.00002 0.00000 0.02349 0.02345 -0.87341 D47 -2.74814 0.00025 0.00000 0.07296 0.07285 -2.67529 D48 0.96057 0.00029 0.00000 0.08613 0.08656 1.04713 D49 1.24860 0.00031 0.00000 0.03845 0.03833 1.28693 D50 -0.60268 0.00054 0.00000 0.08792 0.08773 -0.51495 D51 3.10603 0.00058 0.00000 0.10109 0.10144 -3.07571 D52 -3.10573 0.00047 0.00000 0.04640 0.04618 -3.05954 D53 1.32618 0.00069 0.00000 0.09586 0.09559 1.42176 D54 -1.24830 0.00073 0.00000 0.10904 0.10930 -1.13900 Item Value Threshold Converged? Maximum Force 0.011579 0.000450 NO RMS Force 0.001898 0.000300 NO Maximum Displacement 0.224079 0.001800 NO RMS Displacement 0.040005 0.001200 NO Predicted change in Energy=-1.036109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811108 0.744464 -0.420947 2 6 0 -0.797222 -0.714963 -0.465265 3 6 0 -1.968646 -1.424271 0.027113 4 6 0 -3.059189 -0.757738 0.482735 5 6 0 -3.072594 0.687312 0.527435 6 6 0 -1.994754 1.400596 0.114409 7 6 0 0.346993 1.445774 -0.669544 8 6 0 0.376610 -1.377491 -0.745286 9 1 0 -1.940077 -2.513309 -0.001724 10 1 0 -3.946192 -1.285810 0.831209 11 1 0 -3.969194 1.176371 0.906805 12 1 0 -1.986718 2.489716 0.151331 13 1 0 1.086248 1.143700 -1.406707 14 1 0 1.106845 -1.031803 -1.471839 15 16 0 1.600889 -0.002623 0.728039 16 8 0 2.948953 0.025081 0.260859 17 8 0 1.145635 -0.064786 2.076546 18 1 0 0.493055 -2.432299 -0.525838 19 1 0 0.444272 2.491632 -0.403831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460166 0.000000 3 C 2.498813 1.455262 0.000000 4 C 2.850811 2.452963 1.356887 0.000000 5 C 2.452960 2.851166 2.434710 1.445804 0.000000 6 C 1.455380 2.499138 2.826337 2.434562 1.356873 7 C 1.376530 2.453517 3.752956 4.217261 3.701567 8 C 2.453277 1.376676 2.469618 3.700925 4.216663 9 H 3.473241 2.180605 1.089794 2.137555 3.436071 10 H 3.939373 3.452930 2.139260 1.089527 2.179143 11 H 3.452966 3.939686 3.396968 2.179156 1.089491 12 H 2.180702 3.473479 3.916000 3.435983 2.137578 13 H 2.175103 2.808630 4.240600 4.936609 4.609248 14 H 2.817454 2.176936 3.443767 4.609915 4.941677 15 S 2.774174 2.771703 3.905632 4.727230 4.728393 16 O 3.888500 3.886997 5.132059 6.062986 6.063715 17 O 3.274325 3.264694 3.968264 4.549831 4.556189 18 H 3.435647 2.148890 2.716955 4.054604 4.853371 19 H 2.151480 3.439089 4.619760 4.859902 4.060933 6 7 8 9 10 6 C 0.000000 7 C 2.469899 0.000000 8 C 3.752361 2.824437 0.000000 9 H 3.916009 4.620716 2.685145 0.000000 10 H 3.396865 5.305210 4.602213 2.495001 0.000000 11 H 2.139295 4.602925 5.304491 4.307723 2.463449 12 H 1.089775 2.685117 4.620015 5.005583 4.307711 13 H 3.445629 1.086811 2.701383 4.950387 6.019655 14 H 4.248843 2.712830 1.086565 3.693214 5.558933 15 S 3.908224 2.371360 2.357925 4.401652 5.694499 16 O 5.133588 3.107123 3.097819 5.514978 7.041787 17 O 3.982383 3.234290 3.205827 4.453772 5.382237 18 H 4.614129 3.883482 1.083667 2.490259 4.781520 19 H 2.721724 1.083459 3.884750 5.558439 5.922041 11 12 13 14 15 11 H 0.000000 12 H 2.495161 0.000000 13 H 5.559757 3.698968 0.000000 14 H 6.024961 4.960435 2.176575 0.000000 15 S 5.696297 4.406276 2.477106 2.478459 0.000000 16 O 7.042973 5.517904 2.738933 2.740914 1.426990 17 O 5.391683 4.477005 3.687414 3.677997 1.424637 18 H 5.914949 5.552842 3.730358 1.798066 2.950056 19 H 4.788148 2.493576 1.798559 3.740888 2.973247 16 17 18 19 16 O 0.000000 17 O 2.560615 0.000000 18 H 3.562168 3.578181 0.000000 19 H 3.577585 3.630352 4.925683 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 -0.664970 0.739471 -0.637347 2 6 0 -0.661655 -0.720585 -0.654941 3 6 0 -1.802142 -1.413091 -0.073982 4 6 0 -2.857111 -0.731220 0.439083 5 6 0 -2.859996 0.714466 0.457297 6 6 0 -1.807690 1.413017 -0.038469 7 6 0 0.478095 1.428571 -0.974067 8 6 0 0.487907 -1.395745 -0.998313 9 1 0 -1.781226 -2.502637 -0.084074 10 1 0 -3.722232 -1.247021 0.854516 11 1 0 -3.727345 1.216234 0.884996 12 1 0 -1.791553 2.502559 -0.022698 13 1 0 1.166062 1.108156 -1.752008 14 1 0 1.170961 -1.068267 -1.777299 15 16 0 1.812934 -0.001822 0.365905 16 8 0 3.127755 0.008533 -0.188568 17 8 0 1.446355 -0.036113 1.742144 18 1 0 0.612897 -2.447047 -0.767064 19 1 0 0.597991 2.478510 -0.735032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0074178 0.6984299 0.6523378 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 337.5377656342 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.009805 -0.004668 0.003381 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.405089807123E-02 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 0.001786819 -0.000305834 0.000160223 2 6 0.001412621 0.000924726 0.001086772 3 6 -0.001734064 0.000419997 0.000339384 4 6 0.001176854 -0.001468495 -0.000456614 5 6 0.001210147 0.001533042 -0.000402059 6 6 -0.001858300 -0.000472838 0.000102617 7 6 -0.000107177 -0.002162041 0.000135965 8 6 0.000285995 0.001358686 0.000237727 9 1 -0.000072591 -0.000038618 -0.000018478 10 1 0.000039753 -0.000066539 0.000001496 11 1 0.000053352 0.000069076 0.000050267 12 1 -0.000041959 0.000033708 0.000038161 13 1 -0.000085920 0.000643560 0.000025708 14 1 -0.000038267 -0.000234674 0.000087603 15 16 -0.000372040 -0.000150786 -0.000816848 16 8 -0.000654812 0.000048409 -0.000301187 17 8 -0.000590868 0.000191816 -0.000410216 18 1 -0.000196604 -0.000085572 -0.000129451 19 1 -0.000212939 -0.000237626 0.000268930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162041 RMS 0.000742210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524553 RMS 0.000383743 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06214 0.00384 0.00566 0.00768 0.01069 Eigenvalues --- 0.01154 0.01250 0.01629 0.01729 0.02234 Eigenvalues --- 0.02273 0.02649 0.02738 0.02885 0.02961 Eigenvalues --- 0.03432 0.03496 0.03549 0.04239 0.04571 Eigenvalues --- 0.04838 0.05132 0.05209 0.06218 0.09976 Eigenvalues --- 0.10401 0.10653 0.10906 0.11410 0.11528 Eigenvalues --- 0.14964 0.15336 0.16046 0.25709 0.25763 Eigenvalues --- 0.26165 0.26295 0.27013 0.27030 0.27678 Eigenvalues --- 0.28123 0.30873 0.37391 0.40135 0.47087 Eigenvalues --- 0.50016 0.51323 0.51938 0.53475 0.54287 Eigenvalues --- 0.70794 Eigenvectors required to have negative eigenvalues: R14 R17 D12 D9 A31 1 0.62463 0.55157 -0.21461 -0.21053 -0.17981 D19 D22 A22 D20 D23 1 0.17135 0.17014 -0.13555 0.09341 0.09220 RFO step: Lambda0=2.802752280D-05 Lambda=-1.25901121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01455142 RMS(Int)= 0.00009825 Iteration 2 RMS(Cart)= 0.00011401 RMS(Int)= 0.00002726 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75931 -0.00089 0.00000 -0.00441 -0.00440 2.75491 R2 2.75027 0.00059 0.00000 0.00657 0.00656 2.75683 R3 2.60126 -0.00144 0.00000 -0.00512 -0.00511 2.59615 R4 2.75005 0.00060 0.00000 0.00542 0.00542 2.75546 R5 2.60154 -0.00066 0.00000 -0.00375 -0.00374 2.59780 R6 2.56415 -0.00147 0.00000 -0.00613 -0.00612 2.55803 R7 2.05941 0.00004 0.00000 0.00033 0.00033 2.05974 R8 2.73217 0.00083 0.00000 0.00570 0.00571 2.73788 R9 2.05891 0.00000 0.00000 0.00003 0.00003 2.05894 R10 2.56412 -0.00152 0.00000 -0.00608 -0.00608 2.55804 R11 2.05884 0.00000 0.00000 0.00007 0.00007 2.05891 R12 2.05938 0.00003 0.00000 0.00034 0.00034 2.05972 R13 2.05378 -0.00025 0.00000 -0.00292 -0.00292 2.05086 R14 4.48122 -0.00141 0.00000 0.02752 0.02752 4.50874 R15 2.04744 -0.00018 0.00000 0.00116 0.00116 2.04860 R16 2.05331 -0.00016 0.00000 -0.00023 -0.00023 2.05308 R17 4.45583 -0.00132 0.00000 -0.01488 -0.01490 4.44093 R18 2.04783 0.00004 0.00000 0.00136 0.00136 2.04920 R19 2.69662 -0.00052 0.00000 -0.00166 -0.00166 2.69496 R20 2.69217 -0.00021 0.00000 -0.00119 -0.00119 2.69098 A1 2.05952 -0.00005 0.00000 -0.00176 -0.00176 2.05776 A2 2.08948 0.00015 0.00000 0.00347 0.00338 2.09286 A3 2.11879 -0.00008 0.00000 -0.00346 -0.00342 2.11537 A4 2.05922 -0.00004 0.00000 0.00095 0.00095 2.06017 A5 2.08897 0.00014 0.00000 0.00081 0.00071 2.08967 A6 2.11836 -0.00005 0.00000 0.00017 0.00022 2.11857 A7 2.11898 0.00001 0.00000 0.00017 0.00016 2.11914 A8 2.04543 0.00006 0.00000 -0.00101 -0.00101 2.04443 A9 2.11863 -0.00007 0.00000 0.00081 0.00081 2.11944 A10 2.10459 0.00002 0.00000 -0.00026 -0.00026 2.10432 A11 2.12190 -0.00009 0.00000 0.00099 0.00099 2.12288 A12 2.05668 0.00007 0.00000 -0.00071 -0.00071 2.05597 A13 2.10439 0.00004 0.00000 0.00014 0.00014 2.10453 A14 2.05675 0.00006 0.00000 -0.00098 -0.00098 2.05577 A15 2.12203 -0.00010 0.00000 0.00083 0.00083 2.12286 A16 2.11884 0.00002 0.00000 0.00101 0.00099 2.11983 A17 2.04545 0.00005 0.00000 -0.00171 -0.00170 2.04374 A18 2.11871 -0.00007 0.00000 0.00075 0.00075 2.11947 A19 2.15695 0.00037 0.00000 0.01560 0.01552 2.17247 A20 1.59804 -0.00027 0.00000 -0.00241 -0.00244 1.59560 A21 2.12121 -0.00023 0.00000 -0.00986 -0.00985 2.11137 A22 1.44075 0.00035 0.00000 -0.00837 -0.00823 1.43251 A23 1.95365 -0.00013 0.00000 -0.00083 -0.00087 1.95278 A24 1.97967 0.00005 0.00000 0.00113 0.00109 1.98076 A25 2.16028 0.00015 0.00000 0.00469 0.00465 2.16494 A26 1.60581 -0.00049 0.00000 -0.00219 -0.00222 1.60360 A27 2.11632 -0.00005 0.00000 -0.00159 -0.00156 2.11476 A28 1.45389 0.00029 0.00000 0.00476 0.00477 1.45866 A29 1.95289 -0.00009 0.00000 -0.00596 -0.00599 1.94691 A30 1.96625 0.00029 0.00000 0.00732 0.00733 1.97358 A31 1.28006 0.00010 0.00000 -0.00196 -0.00201 1.27805 A32 1.86995 -0.00014 0.00000 -0.00077 -0.00074 1.86921 A33 1.99934 -0.00038 0.00000 -0.00728 -0.00731 1.99203 A34 1.87261 -0.00013 0.00000 -0.00620 -0.00617 1.86644 A35 1.98241 -0.00024 0.00000 -0.00206 -0.00208 1.98032 A36 2.23017 0.00055 0.00000 0.01134 0.01134 2.24152 D1 0.00132 0.00003 0.00000 -0.00526 -0.00527 -0.00395 D2 -2.94802 -0.00021 0.00000 -0.01629 -0.01632 -2.96435 D3 2.95800 0.00015 0.00000 -0.01605 -0.01606 2.94193 D4 0.00866 -0.00009 0.00000 -0.02708 -0.02712 -0.01846 D5 -0.03174 0.00011 0.00000 0.00779 0.00780 -0.02394 D6 3.13035 0.00003 0.00000 0.00534 0.00535 3.13570 D7 -2.98515 -0.00004 0.00000 0.01799 0.01798 -2.96717 D8 0.17693 -0.00012 0.00000 0.01554 0.01553 0.19247 D9 0.64286 0.00009 0.00000 0.00709 0.00703 0.64989 D10 -0.78987 -0.00012 0.00000 0.01976 0.01975 -0.77011 D11 -2.86517 0.00010 0.00000 0.02374 0.02372 -2.84144 D12 -2.69009 0.00023 0.00000 -0.00386 -0.00392 -2.69400 D13 2.16037 0.00001 0.00000 0.00881 0.00881 2.16918 D14 0.08508 0.00024 0.00000 0.01279 0.01277 0.09785 D15 0.02971 -0.00015 0.00000 -0.00109 -0.00108 0.02863 D16 -3.13008 -0.00011 0.00000 -0.00330 -0.00330 -3.13338 D17 2.97565 0.00012 0.00000 0.01021 0.01022 2.98587 D18 -0.18414 0.00016 0.00000 0.00800 0.00800 -0.17614 D19 -0.66856 0.00019 0.00000 0.01961 0.01962 -0.64894 D20 0.78499 0.00021 0.00000 0.02366 0.02367 0.80866 D21 2.84755 0.00020 0.00000 0.03050 0.03051 2.87806 D22 2.67196 -0.00006 0.00000 0.00810 0.00810 2.68007 D23 -2.15767 -0.00004 0.00000 0.01216 0.01216 -2.14552 D24 -0.09512 -0.00005 0.00000 0.01900 0.01899 -0.07612 D25 -0.03119 0.00013 0.00000 0.00524 0.00525 -0.02594 D26 3.11741 0.00008 0.00000 0.00245 0.00245 3.11985 D27 3.12937 0.00009 0.00000 0.00757 0.00758 3.13695 D28 -0.00522 0.00004 0.00000 0.00478 0.00478 -0.00044 D29 0.00004 0.00002 0.00000 -0.00280 -0.00281 -0.00277 D30 -3.13545 -0.00002 0.00000 -0.00258 -0.00259 -3.13804 D31 3.13488 0.00006 0.00000 -0.00010 -0.00010 3.13477 D32 -0.00061 0.00003 0.00000 0.00012 0.00011 -0.00049 D33 0.03183 -0.00013 0.00000 -0.00385 -0.00385 0.02798 D34 -3.13111 -0.00005 0.00000 -0.00133 -0.00133 -3.13244 D35 -3.11610 -0.00010 0.00000 -0.00408 -0.00409 -3.12018 D36 0.00414 -0.00001 0.00000 -0.00156 -0.00156 0.00258 D37 0.87585 0.00022 0.00000 -0.00474 -0.00475 0.87110 D38 2.68121 0.00014 0.00000 -0.01168 -0.01169 2.66952 D39 -1.02324 0.00038 0.00000 -0.00287 -0.00288 -1.02612 D40 -1.28272 -0.00018 0.00000 -0.02128 -0.02130 -1.30402 D41 0.52263 -0.00026 0.00000 -0.02823 -0.02823 0.49440 D42 3.10137 -0.00001 0.00000 -0.01942 -0.01942 3.08195 D43 3.06790 -0.00018 0.00000 -0.01694 -0.01697 3.05093 D44 -1.40993 -0.00026 0.00000 -0.02389 -0.02390 -1.43383 D45 1.16880 -0.00002 0.00000 -0.01508 -0.01509 1.15371 D46 -0.87341 -0.00007 0.00000 -0.00481 -0.00475 -0.87816 D47 -2.67529 0.00003 0.00000 -0.00495 -0.00492 -2.68021 D48 1.04713 -0.00042 0.00000 -0.01321 -0.01318 1.03395 D49 1.28693 0.00013 0.00000 0.00000 0.00002 1.28695 D50 -0.51495 0.00023 0.00000 -0.00014 -0.00015 -0.51509 D51 -3.07571 -0.00022 0.00000 -0.00840 -0.00841 -3.08412 D52 -3.05954 0.00016 0.00000 -0.00430 -0.00426 -3.06380 D53 1.42176 0.00026 0.00000 -0.00444 -0.00443 1.41733 D54 -1.13900 -0.00019 0.00000 -0.01270 -0.01269 -1.15170 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.058212 0.001800 NO RMS Displacement 0.014560 0.001200 NO Predicted change in Energy=-4.975594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810698 0.745963 -0.430076 2 6 0 -0.792472 -0.711426 -0.461264 3 6 0 -1.962079 -1.422447 0.041336 4 6 0 -3.051032 -0.758055 0.494249 5 6 0 -3.071820 0.690360 0.521764 6 6 0 -2.001539 1.402645 0.098046 7 6 0 0.344219 1.450803 -0.668319 8 6 0 0.377515 -1.372527 -0.750859 9 1 0 -1.929556 -2.511687 0.018420 10 1 0 -3.934581 -1.285796 0.851925 11 1 0 -3.970209 1.178379 0.898330 12 1 0 -1.998878 2.492365 0.120526 13 1 0 1.100262 1.164569 -1.392385 14 1 0 1.107923 -1.026508 -1.476901 15 16 0 1.599893 -0.018452 0.730679 16 8 0 2.945888 0.002715 0.259880 17 8 0 1.133163 -0.083338 2.074461 18 1 0 0.488395 -2.432030 -0.548234 19 1 0 0.429409 2.494019 -0.386077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457836 0.000000 3 C 2.499982 1.458128 0.000000 4 C 2.852287 2.452809 1.353649 0.000000 5 C 2.453928 2.850750 2.434397 1.448826 0.000000 6 C 1.458851 2.498793 2.825937 2.434551 1.353657 7 C 1.373824 2.451565 3.752091 4.214065 3.696470 8 C 2.450051 1.374696 2.470580 3.699027 4.215801 9 H 3.473510 2.182658 1.089966 2.135263 3.436747 10 H 3.940840 3.453580 2.136936 1.089542 2.181412 11 H 3.454585 3.939273 3.395780 2.181272 1.089526 12 H 2.182855 3.472488 3.915786 3.436849 2.135279 13 H 2.180147 2.822904 4.257480 4.948648 4.614662 14 H 2.814001 2.177682 3.447713 4.610250 4.940906 15 S 2.782558 2.761223 3.890249 4.715296 4.729795 16 O 3.891066 3.873678 5.115367 6.049524 6.062528 17 O 3.277048 3.245377 3.937935 4.523252 4.548776 18 H 3.435294 2.146780 2.715083 4.051729 4.854827 19 H 2.143712 3.431256 4.608753 4.844010 4.041777 6 7 8 9 10 6 C 0.000000 7 C 2.468241 0.000000 8 C 3.752615 2.824732 0.000000 9 H 3.915804 4.619847 2.685526 0.000000 10 H 3.395983 5.301721 4.601153 2.493525 0.000000 11 H 2.136917 4.598140 5.303739 4.307563 2.464869 12 H 1.089955 2.682766 4.619951 5.005574 4.307713 13 H 3.449527 1.085266 2.714917 4.968403 6.032484 14 H 4.248529 2.715533 1.086444 3.697028 5.560351 15 S 3.923016 2.385922 2.350039 4.379560 5.679020 16 O 5.144222 3.118845 3.083735 5.490944 7.025071 17 O 3.992583 3.240195 3.196161 4.416382 5.350003 18 H 4.617595 3.887364 1.084388 2.484739 4.778809 19 H 2.708317 1.084074 3.884061 5.548461 5.904580 11 12 13 14 15 11 H 0.000000 12 H 2.493529 0.000000 13 H 5.563924 3.695486 0.000000 14 H 6.024174 4.958473 2.192720 0.000000 15 S 5.699698 4.430310 2.481244 2.476211 0.000000 16 O 7.044303 5.537914 2.736096 2.730168 1.426114 17 O 5.386987 4.501311 3.684749 3.674558 1.424007 18 H 5.916650 5.557287 3.744662 1.794917 2.948966 19 H 4.768360 2.480571 1.797258 3.747584 2.988258 16 17 18 19 16 O 0.000000 17 O 2.566336 0.000000 18 H 3.552505 3.579190 0.000000 19 H 3.599516 3.632119 4.929069 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 -0.668965 0.755243 -0.630321 2 6 0 -0.650738 -0.702007 -0.667458 3 6 0 -1.784452 -1.416537 -0.092761 4 6 0 -2.842827 -0.755373 0.431710 5 6 0 -2.863835 0.692911 0.465318 6 6 0 -1.824148 1.408290 -0.024246 7 6 0 0.467166 1.462717 -0.940286 8 6 0 0.499041 -1.360275 -1.034174 9 1 0 -1.751942 -2.505643 -0.121344 10 1 0 -3.700695 -1.285693 0.843927 11 1 0 -3.736724 1.178258 0.900714 12 1 0 -1.821577 2.497935 0.001632 13 1 0 1.175286 1.180042 -1.712597 14 1 0 1.180561 -1.010737 -1.804703 15 16 0 1.812613 -0.009001 0.369844 16 8 0 3.125372 0.015863 -0.186795 17 8 0 1.433708 -0.078972 1.740732 18 1 0 0.624265 -2.420244 -0.842647 19 1 0 0.568932 2.505154 -0.660672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045527 0.6999290 0.6537211 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 337.6353666197 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.011349 0.000524 -0.002143 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.405721049174E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.000206344 0.001126909 0.002055509 2 6 -0.000429953 -0.001198983 -0.000288388 3 6 0.001270000 -0.000481614 -0.001045401 4 6 -0.001062855 0.000985071 0.000357342 5 6 -0.000828834 -0.000921536 0.000470593 6 6 0.001090458 0.000534496 -0.000873425 7 6 0.000135943 0.000056981 0.000183340 8 6 -0.000053711 -0.000872730 -0.000790936 9 1 0.000142407 0.000001971 0.000093209 10 1 -0.000043691 0.000073354 0.000055464 11 1 -0.000056158 -0.000066925 0.000017933 12 1 0.000046046 -0.000000419 -0.000026107 13 1 -0.000150806 -0.000108098 -0.000033414 14 1 -0.000022199 0.000147670 0.000018870 15 16 -0.000111276 0.000328937 -0.000123254 16 8 -0.000212261 0.000046822 -0.000002084 17 8 -0.000153795 0.000078527 -0.000129334 18 1 0.000113075 0.000141445 0.000449428 19 1 0.000121265 0.000128122 -0.000389344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055509 RMS 0.000571314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001375060 RMS 0.000266291 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06037 0.00322 0.00573 0.01001 0.01069 Eigenvalues --- 0.01159 0.01250 0.01634 0.01937 0.02264 Eigenvalues --- 0.02430 0.02665 0.02744 0.02955 0.02983 Eigenvalues --- 0.03426 0.03489 0.03573 0.04237 0.04566 Eigenvalues --- 0.04764 0.05124 0.05219 0.06144 0.09977 Eigenvalues --- 0.10404 0.10655 0.10906 0.11412 0.11527 Eigenvalues --- 0.14963 0.15334 0.16052 0.25709 0.25764 Eigenvalues --- 0.26165 0.26309 0.27014 0.27029 0.27683 Eigenvalues --- 0.28123 0.31255 0.37375 0.40145 0.47096 Eigenvalues --- 0.50016 0.51324 0.51940 0.53476 0.54292 Eigenvalues --- 0.70932 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 A31 1 -0.60592 -0.57000 0.22280 0.21344 0.17807 D22 D19 A22 A28 D23 1 -0.17456 -0.17185 0.12864 0.08927 -0.08568 RFO step: Lambda0=3.184009607D-06 Lambda=-8.03143166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858075 RMS(Int)= 0.00003018 Iteration 2 RMS(Cart)= 0.00003696 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75491 0.00125 0.00000 0.00243 0.00243 2.75734 R2 2.75683 -0.00040 0.00000 -0.00256 -0.00256 2.75427 R3 2.59615 0.00001 0.00000 -0.00009 -0.00009 2.59606 R4 2.75546 -0.00053 0.00000 -0.00201 -0.00201 2.75345 R5 2.59780 0.00007 0.00000 0.00036 0.00037 2.59817 R6 2.55803 0.00138 0.00000 0.00278 0.00278 2.56081 R7 2.05974 0.00000 0.00000 -0.00004 -0.00004 2.05969 R8 2.73788 -0.00036 0.00000 -0.00190 -0.00190 2.73599 R9 2.05894 0.00002 0.00000 -0.00003 -0.00003 2.05891 R10 2.55804 0.00118 0.00000 0.00248 0.00248 2.56052 R11 2.05891 0.00002 0.00000 0.00000 0.00000 2.05890 R12 2.05972 0.00000 0.00000 -0.00006 -0.00006 2.05966 R13 2.05086 -0.00005 0.00000 0.00079 0.00079 2.05165 R14 4.50874 -0.00047 0.00000 -0.01521 -0.01522 4.49352 R15 2.04860 0.00003 0.00000 -0.00016 -0.00016 2.04844 R16 2.05308 0.00002 0.00000 -0.00076 -0.00076 2.05232 R17 4.44093 0.00019 0.00000 0.02096 0.02096 4.46188 R18 2.04920 -0.00004 0.00000 -0.00082 -0.00082 2.04838 R19 2.69496 -0.00020 0.00000 -0.00027 -0.00027 2.69469 R20 2.69098 -0.00008 0.00000 -0.00010 -0.00010 2.69089 A1 2.05776 0.00007 0.00000 0.00104 0.00103 2.05879 A2 2.09286 0.00006 0.00000 -0.00124 -0.00130 2.09156 A3 2.11537 -0.00008 0.00000 0.00226 0.00226 2.11763 A4 2.06017 -0.00001 0.00000 -0.00085 -0.00085 2.05933 A5 2.08967 0.00008 0.00000 0.00075 0.00073 2.09041 A6 2.11857 -0.00009 0.00000 -0.00061 -0.00061 2.11797 A7 2.11914 -0.00003 0.00000 0.00021 0.00021 2.11935 A8 2.04443 -0.00008 0.00000 0.00002 0.00002 2.04445 A9 2.11944 0.00011 0.00000 -0.00020 -0.00020 2.11924 A10 2.10432 0.00001 0.00000 0.00010 0.00010 2.10442 A11 2.12288 0.00009 0.00000 -0.00013 -0.00013 2.12275 A12 2.05597 -0.00010 0.00000 0.00003 0.00003 2.05600 A13 2.10453 0.00000 0.00000 -0.00012 -0.00012 2.10442 A14 2.05577 -0.00009 0.00000 0.00017 0.00016 2.05594 A15 2.12286 0.00009 0.00000 -0.00004 -0.00004 2.12282 A16 2.11983 -0.00004 0.00000 -0.00035 -0.00035 2.11948 A17 2.04374 -0.00003 0.00000 0.00053 0.00053 2.04427 A18 2.11947 0.00007 0.00000 -0.00018 -0.00018 2.11929 A19 2.17247 -0.00008 0.00000 -0.00426 -0.00427 2.16820 A20 1.59560 -0.00034 0.00000 -0.00068 -0.00071 1.59490 A21 2.11137 0.00013 0.00000 0.00370 0.00372 2.11508 A22 1.43251 0.00017 0.00000 0.00410 0.00412 1.43663 A23 1.95278 -0.00007 0.00000 -0.00103 -0.00104 1.95174 A24 1.98076 0.00024 0.00000 0.00018 0.00019 1.98095 A25 2.16494 -0.00002 0.00000 -0.00111 -0.00115 2.16378 A26 1.60360 -0.00041 0.00000 -0.00323 -0.00324 1.60036 A27 2.11476 0.00008 0.00000 0.00057 0.00055 2.11531 A28 1.45866 -0.00002 0.00000 -0.00760 -0.00760 1.45106 A29 1.94691 0.00008 0.00000 0.00535 0.00532 1.95223 A30 1.97358 0.00007 0.00000 -0.00289 -0.00289 1.97069 A31 1.27805 0.00050 0.00000 -0.00055 -0.00057 1.27747 A32 1.86921 -0.00014 0.00000 -0.00089 -0.00088 1.86833 A33 1.99203 -0.00020 0.00000 -0.00101 -0.00101 1.99102 A34 1.86644 -0.00023 0.00000 -0.00130 -0.00129 1.86515 A35 1.98032 -0.00003 0.00000 0.00173 0.00173 1.98205 A36 2.24152 0.00020 0.00000 0.00115 0.00115 2.24266 D1 -0.00395 -0.00012 0.00000 0.00053 0.00053 -0.00342 D2 -2.96435 -0.00003 0.00000 0.00491 0.00490 -2.95944 D3 2.94193 0.00018 0.00000 0.01233 0.01232 2.95426 D4 -0.01846 0.00026 0.00000 0.01671 0.01670 -0.00176 D5 -0.02394 0.00015 0.00000 0.00066 0.00066 -0.02328 D6 3.13570 0.00012 0.00000 0.00057 0.00057 3.13627 D7 -2.96717 -0.00016 0.00000 -0.01088 -0.01090 -2.97807 D8 0.19247 -0.00020 0.00000 -0.01098 -0.01099 0.18148 D9 0.64989 -0.00022 0.00000 -0.01191 -0.01192 0.63797 D10 -0.77011 -0.00019 0.00000 -0.01676 -0.01677 -0.78688 D11 -2.84144 -0.00030 0.00000 -0.01783 -0.01783 -2.85927 D12 -2.69400 0.00010 0.00000 0.00013 0.00012 -2.69388 D13 2.16918 0.00013 0.00000 -0.00472 -0.00473 2.16445 D14 0.09785 0.00002 0.00000 -0.00579 -0.00579 0.09206 D15 0.02863 0.00003 0.00000 -0.00044 -0.00044 0.02819 D16 -3.13338 0.00011 0.00000 0.00152 0.00152 -3.13186 D17 2.98587 -0.00004 0.00000 -0.00474 -0.00474 2.98113 D18 -0.17614 0.00005 0.00000 -0.00278 -0.00278 -0.17892 D19 -0.64894 0.00001 0.00000 -0.00098 -0.00097 -0.64991 D20 0.80866 -0.00030 0.00000 -0.01229 -0.01228 0.79638 D21 2.87806 -0.00047 0.00000 -0.01790 -0.01790 2.86016 D22 2.68007 0.00009 0.00000 0.00357 0.00357 2.68364 D23 -2.14552 -0.00022 0.00000 -0.00774 -0.00773 -2.15325 D24 -0.07612 -0.00039 0.00000 -0.01335 -0.01336 -0.08948 D25 -0.02594 0.00003 0.00000 -0.00080 -0.00080 -0.02674 D26 3.11985 0.00004 0.00000 -0.00011 -0.00011 3.11975 D27 3.13695 -0.00006 0.00000 -0.00285 -0.00285 3.13410 D28 -0.00044 -0.00004 0.00000 -0.00216 -0.00216 -0.00260 D29 -0.00277 0.00000 0.00000 0.00201 0.00201 -0.00076 D30 -3.13804 -0.00004 0.00000 0.00062 0.00062 -3.13742 D31 3.13477 -0.00001 0.00000 0.00134 0.00134 3.13612 D32 -0.00049 -0.00005 0.00000 -0.00004 -0.00004 -0.00054 D33 0.02798 -0.00010 0.00000 -0.00193 -0.00193 0.02605 D34 -3.13244 -0.00007 0.00000 -0.00183 -0.00183 -3.13427 D35 -3.12018 -0.00006 0.00000 -0.00049 -0.00049 -3.12067 D36 0.00258 -0.00002 0.00000 -0.00038 -0.00039 0.00220 D37 0.87110 0.00017 0.00000 0.00585 0.00583 0.87693 D38 2.66952 0.00008 0.00000 0.00453 0.00452 2.67404 D39 -1.02612 -0.00002 0.00000 0.00397 0.00397 -1.02216 D40 -1.30402 0.00021 0.00000 0.01032 0.01031 -1.29371 D41 0.49440 0.00012 0.00000 0.00900 0.00900 0.50340 D42 3.08195 0.00003 0.00000 0.00844 0.00845 3.09039 D43 3.05093 0.00022 0.00000 0.00976 0.00975 3.06068 D44 -1.43383 0.00013 0.00000 0.00844 0.00843 -1.42540 D45 1.15371 0.00003 0.00000 0.00788 0.00788 1.16159 D46 -0.87816 -0.00005 0.00000 0.00053 0.00054 -0.87762 D47 -2.68021 -0.00008 0.00000 0.00131 0.00132 -2.67889 D48 1.03395 -0.00009 0.00000 -0.00106 -0.00107 1.03288 D49 1.28695 -0.00003 0.00000 0.00006 0.00008 1.28703 D50 -0.51509 -0.00006 0.00000 0.00085 0.00085 -0.51424 D51 -3.08412 -0.00007 0.00000 -0.00153 -0.00153 -3.08565 D52 -3.06380 0.00005 0.00000 0.00263 0.00264 -3.06117 D53 1.41733 0.00002 0.00000 0.00341 0.00342 1.42075 D54 -1.15170 0.00001 0.00000 0.00103 0.00103 -1.15066 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.034997 0.001800 NO RMS Displacement 0.008582 0.001200 NO Predicted change in Energy=-3.871930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808694 0.744375 -0.423465 2 6 0 -0.793960 -0.714103 -0.464299 3 6 0 -1.965511 -1.423984 0.032258 4 6 0 -3.053923 -0.758474 0.489217 5 6 0 -3.069906 0.688755 0.527377 6 6 0 -1.996494 1.401169 0.107617 7 6 0 0.345834 1.446773 -0.670379 8 6 0 0.375603 -1.377230 -0.751890 9 1 0 -1.935888 -2.513155 0.003914 10 1 0 -3.939396 -1.285919 0.842495 11 1 0 -3.966825 1.177128 0.906971 12 1 0 -1.990929 2.490695 0.136560 13 1 0 1.095511 1.152948 -1.398640 14 1 0 1.109663 -1.028479 -1.472317 15 16 0 1.599017 -0.007888 0.732389 16 8 0 2.944744 0.013798 0.261283 17 8 0 1.131137 -0.064819 2.076077 18 1 0 0.488195 -2.434427 -0.540670 19 1 0 0.435626 2.492391 -0.398993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459124 0.000000 3 C 2.499538 1.457063 0.000000 4 C 2.851771 2.453282 1.355121 0.000000 5 C 2.453624 2.851554 2.434850 1.447821 0.000000 6 C 1.457496 2.499510 2.826327 2.434714 1.354970 7 C 1.373777 2.451731 3.751967 4.214988 3.698173 8 C 2.451863 1.374891 2.469391 3.699304 4.216201 9 H 3.473431 2.181700 1.089943 2.136451 3.436894 10 H 3.940310 3.453759 2.138169 1.089526 2.180517 11 H 3.454146 3.940077 3.396493 2.180474 1.089525 12 H 2.181958 3.473398 3.916150 3.436775 2.136332 13 H 2.178049 2.815843 4.249459 4.943211 4.612560 14 H 2.814818 2.176859 3.446283 4.610419 4.941302 15 S 2.774702 2.767154 3.898894 4.719360 4.725059 16 O 3.884703 3.877398 5.121550 6.052467 6.058249 17 O 3.265800 3.252858 3.951425 4.529239 4.540387 18 H 3.435177 2.146921 2.714759 4.051676 4.853357 19 H 2.145808 3.434786 4.614047 4.851185 4.049693 6 7 8 9 10 6 C 0.000000 7 C 2.468573 0.000000 8 C 3.753012 2.825336 0.000000 9 H 3.916167 4.619736 2.684131 0.000000 10 H 3.396374 5.302791 4.601045 2.494668 0.000000 11 H 2.138075 4.599974 5.304079 4.307947 2.464044 12 H 1.089924 2.683539 4.620678 5.005911 4.307863 13 H 3.448321 1.085686 2.708940 4.959521 6.026695 14 H 4.248246 2.711718 1.086042 3.695796 5.560362 15 S 3.911966 2.377869 2.361128 4.393472 5.685025 16 O 5.134612 3.110586 3.092243 5.502027 7.029826 17 O 3.975680 3.231816 3.207905 4.437889 5.359396 18 H 4.615815 3.885975 1.083954 2.485749 4.778679 19 H 2.713416 1.083989 3.886143 5.553549 5.912507 11 12 13 14 15 11 H 0.000000 12 H 2.494625 0.000000 13 H 5.562704 3.697637 0.000000 14 H 6.024653 4.958502 2.182717 0.000000 15 S 5.693271 4.414254 2.478375 2.478266 0.000000 16 O 7.038468 5.523716 2.733618 2.731159 1.425970 17 O 5.375729 4.476569 3.682103 3.676983 1.423956 18 H 5.914913 5.555314 3.738208 1.797464 2.956805 19 H 4.776718 2.484952 1.796901 3.742042 2.980755 16 17 18 19 16 O 0.000000 17 O 2.566871 0.000000 18 H 3.559714 3.588284 0.000000 19 H 3.588184 3.626159 4.929135 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 -0.662978 0.741929 -0.638066 2 6 0 -0.655325 -0.717039 -0.657977 3 6 0 -1.794439 -1.414868 -0.076182 4 6 0 -2.848992 -0.738380 0.440185 5 6 0 -2.858099 0.709307 0.457677 6 6 0 -1.811942 1.411189 -0.041184 7 6 0 0.475276 1.436015 -0.969556 8 6 0 0.491174 -1.388977 -1.010631 9 1 0 -1.770004 -2.504448 -0.090110 10 1 0 -3.711347 -1.257040 0.857800 11 1 0 -3.727102 1.206779 0.887118 12 1 0 -1.801223 2.500992 -0.028939 13 1 0 1.175378 1.128527 -1.740283 14 1 0 1.178141 -1.053787 -1.782130 15 16 0 1.812179 -0.002832 0.370843 16 8 0 3.124670 0.006562 -0.186537 17 8 0 1.432036 -0.038128 1.742665 18 1 0 0.613998 -2.443392 -0.791363 19 1 0 0.585597 2.485147 -0.720190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035034 0.7000430 0.6540180 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 337.6374443428 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009590 0.000060 0.001458 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.401287532583E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.000286027 0.000455464 0.000449360 2 6 0.000609203 -0.000713817 0.000398796 3 6 -0.000421669 -0.000058119 -0.000131706 4 6 0.000194043 -0.000231936 -0.000085821 5 6 0.000138010 0.000190211 -0.000056790 6 6 -0.000303546 0.000080827 -0.000100533 7 6 0.000050522 0.000133252 -0.000076876 8 6 -0.000476418 0.000070030 -0.000239026 9 1 0.000003578 0.000009819 0.000034395 10 1 0.000014425 0.000000955 0.000019207 11 1 0.000007566 -0.000000518 0.000007709 12 1 0.000008304 -0.000010983 0.000028265 13 1 -0.000054315 0.000069696 -0.000089732 14 1 0.000104568 -0.000080669 -0.000011337 15 16 0.000086859 -0.000042654 0.000095783 16 8 -0.000144062 0.000075864 0.000002057 17 8 -0.000138855 0.000095929 -0.000146810 18 1 -0.000004500 -0.000023556 -0.000047640 19 1 0.000040259 -0.000019795 -0.000049301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713817 RMS 0.000207300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661056 RMS 0.000112371 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05958 0.00290 0.00554 0.00948 0.01071 Eigenvalues --- 0.01165 0.01249 0.01535 0.01911 0.02207 Eigenvalues --- 0.02300 0.02624 0.02741 0.02926 0.02967 Eigenvalues --- 0.03401 0.03490 0.03618 0.04167 0.04448 Eigenvalues --- 0.04615 0.05125 0.05209 0.06035 0.09956 Eigenvalues --- 0.10238 0.10498 0.10906 0.11417 0.11528 Eigenvalues --- 0.14967 0.15334 0.16067 0.25709 0.25765 Eigenvalues --- 0.26167 0.26311 0.27014 0.27028 0.27690 Eigenvalues --- 0.28123 0.31714 0.37348 0.39992 0.47061 Eigenvalues --- 0.50015 0.51303 0.51945 0.53461 0.54294 Eigenvalues --- 0.71144 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.61236 -0.56912 0.22164 0.21152 -0.17258 A31 D22 A22 D45 D20 1 0.17070 -0.16786 0.12309 -0.08583 -0.08474 RFO step: Lambda0=2.145635170D-09 Lambda=-1.87687573D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00440085 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75734 0.00066 0.00000 0.00122 0.00123 2.75857 R2 2.75427 0.00011 0.00000 -0.00033 -0.00033 2.75394 R3 2.59606 0.00000 0.00000 0.00144 0.00144 2.59750 R4 2.75345 0.00016 0.00000 0.00011 0.00011 2.75356 R5 2.59817 -0.00035 0.00000 -0.00133 -0.00133 2.59684 R6 2.56081 -0.00021 0.00000 -0.00029 -0.00029 2.56051 R7 2.05969 -0.00001 0.00000 -0.00003 -0.00003 2.05966 R8 2.73599 0.00019 0.00000 0.00007 0.00007 2.73606 R9 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05892 R10 2.56052 -0.00013 0.00000 0.00003 0.00002 2.56055 R11 2.05890 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05966 -0.00001 0.00000 -0.00002 -0.00002 2.05964 R13 2.05165 0.00000 0.00000 0.00014 0.00014 2.05179 R14 4.49352 -0.00011 0.00000 -0.01266 -0.01266 4.48086 R15 2.04844 -0.00003 0.00000 0.00004 0.00004 2.04848 R16 2.05232 0.00005 0.00000 -0.00024 -0.00024 2.05209 R17 4.46188 0.00011 0.00000 0.01545 0.01544 4.47733 R18 2.04838 0.00001 0.00000 -0.00024 -0.00024 2.04813 R19 2.69469 -0.00014 0.00000 -0.00065 -0.00065 2.69404 R20 2.69089 -0.00010 0.00000 -0.00044 -0.00044 2.69045 A1 2.05879 -0.00007 0.00000 -0.00009 -0.00009 2.05870 A2 2.09156 0.00010 0.00000 0.00123 0.00122 2.09279 A3 2.11763 -0.00001 0.00000 -0.00026 -0.00026 2.11736 A4 2.05933 -0.00007 0.00000 -0.00006 -0.00007 2.05926 A5 2.09041 0.00010 0.00000 0.00085 0.00085 2.09126 A6 2.11797 -0.00002 0.00000 0.00026 0.00024 2.11821 A7 2.11935 -0.00002 0.00000 -0.00006 -0.00006 2.11929 A8 2.04445 0.00002 0.00000 -0.00011 -0.00011 2.04434 A9 2.11924 0.00000 0.00000 0.00019 0.00019 2.11943 A10 2.10442 0.00010 0.00000 0.00015 0.00015 2.10457 A11 2.12275 -0.00005 0.00000 0.00012 0.00012 2.12287 A12 2.05600 -0.00005 0.00000 -0.00026 -0.00026 2.05574 A13 2.10442 0.00010 0.00000 0.00022 0.00022 2.10463 A14 2.05594 -0.00005 0.00000 -0.00024 -0.00024 2.05570 A15 2.12282 -0.00005 0.00000 0.00002 0.00002 2.12284 A16 2.11948 -0.00004 0.00000 -0.00005 -0.00005 2.11943 A17 2.04427 0.00002 0.00000 0.00004 0.00004 2.04431 A18 2.11929 0.00001 0.00000 0.00002 0.00002 2.11932 A19 2.16820 -0.00001 0.00000 -0.00054 -0.00055 2.16765 A20 1.59490 -0.00031 0.00000 -0.00132 -0.00132 1.59357 A21 2.11508 0.00008 0.00000 0.00033 0.00033 2.11542 A22 1.43663 0.00020 0.00000 0.00600 0.00600 1.44264 A23 1.95174 -0.00006 0.00000 -0.00077 -0.00077 1.95097 A24 1.98095 0.00012 0.00000 -0.00161 -0.00161 1.97934 A25 2.16378 0.00010 0.00000 0.00145 0.00142 2.16520 A26 1.60036 -0.00028 0.00000 -0.00619 -0.00618 1.59418 A27 2.11531 -0.00001 0.00000 0.00102 0.00101 2.11633 A28 1.45106 0.00007 0.00000 -0.00471 -0.00470 1.44636 A29 1.95223 -0.00007 0.00000 0.00020 0.00020 1.95242 A30 1.97069 0.00018 0.00000 0.00387 0.00387 1.97456 A31 1.27747 0.00026 0.00000 0.00123 0.00121 1.27869 A32 1.86833 -0.00009 0.00000 0.00149 0.00149 1.86982 A33 1.99102 -0.00015 0.00000 -0.00696 -0.00696 1.98406 A34 1.86515 -0.00003 0.00000 -0.00127 -0.00127 1.86389 A35 1.98205 -0.00010 0.00000 0.00072 0.00072 1.98277 A36 2.24266 0.00015 0.00000 0.00357 0.00357 2.24623 D1 -0.00342 0.00001 0.00000 0.00033 0.00033 -0.00309 D2 -2.95944 -0.00007 0.00000 -0.00592 -0.00592 -2.96536 D3 2.95426 0.00011 0.00000 0.00558 0.00558 2.95984 D4 -0.00176 0.00002 0.00000 -0.00067 -0.00067 -0.00243 D5 -0.02328 0.00003 0.00000 0.00217 0.00217 -0.02110 D6 3.13627 0.00001 0.00000 0.00084 0.00084 3.13711 D7 -2.97807 -0.00007 0.00000 -0.00332 -0.00332 -2.98139 D8 0.18148 -0.00009 0.00000 -0.00466 -0.00465 0.17682 D9 0.63797 -0.00003 0.00000 0.00188 0.00188 0.63984 D10 -0.78688 -0.00005 0.00000 -0.00453 -0.00453 -0.79141 D11 -2.85927 -0.00001 0.00000 -0.00175 -0.00175 -2.86102 D12 -2.69388 0.00006 0.00000 0.00734 0.00734 -2.68655 D13 2.16445 0.00004 0.00000 0.00093 0.00093 2.16538 D14 0.09206 0.00008 0.00000 0.00371 0.00371 0.09577 D15 0.02819 -0.00005 0.00000 -0.00264 -0.00264 0.02555 D16 -3.13186 -0.00002 0.00000 -0.00117 -0.00117 -3.13304 D17 2.98113 0.00005 0.00000 0.00378 0.00378 2.98491 D18 -0.17892 0.00008 0.00000 0.00525 0.00525 -0.17367 D19 -0.64991 0.00008 0.00000 0.00881 0.00881 -0.64110 D20 0.79638 -0.00002 0.00000 -0.00113 -0.00113 0.79525 D21 2.86016 0.00000 0.00000 -0.00038 -0.00038 2.85978 D22 2.68364 -0.00001 0.00000 0.00238 0.00238 2.68601 D23 -2.15325 -0.00011 0.00000 -0.00756 -0.00757 -2.16082 D24 -0.08948 -0.00008 0.00000 -0.00682 -0.00682 -0.09630 D25 -0.02674 0.00004 0.00000 0.00249 0.00249 -0.02425 D26 3.11975 0.00004 0.00000 0.00185 0.00185 3.12160 D27 3.13410 0.00001 0.00000 0.00096 0.00096 3.13506 D28 -0.00260 0.00000 0.00000 0.00033 0.00033 -0.00227 D29 -0.00076 0.00000 0.00000 0.00009 0.00009 -0.00067 D30 -3.13742 -0.00001 0.00000 -0.00056 -0.00056 -3.13798 D31 3.13612 0.00001 0.00000 0.00070 0.00070 3.13682 D32 -0.00054 -0.00001 0.00000 0.00005 0.00005 -0.00049 D33 0.02605 -0.00004 0.00000 -0.00244 -0.00244 0.02361 D34 -3.13427 -0.00002 0.00000 -0.00105 -0.00105 -3.13532 D35 -3.12067 -0.00003 0.00000 -0.00177 -0.00177 -3.12244 D36 0.00220 -0.00001 0.00000 -0.00038 -0.00038 0.00182 D37 0.87693 0.00003 0.00000 0.00145 0.00144 0.87837 D38 2.67404 0.00008 0.00000 0.00003 0.00002 2.67406 D39 -1.02216 0.00002 0.00000 -0.00097 -0.00096 -1.02312 D40 -1.29371 0.00001 0.00000 0.00218 0.00217 -1.29154 D41 0.50340 0.00006 0.00000 0.00076 0.00076 0.50416 D42 3.09039 -0.00001 0.00000 -0.00024 -0.00023 3.09016 D43 3.06068 -0.00001 0.00000 0.00056 0.00056 3.06123 D44 -1.42540 0.00004 0.00000 -0.00086 -0.00086 -1.42626 D45 1.16159 -0.00003 0.00000 -0.00185 -0.00185 1.15974 D46 -0.87762 -0.00010 0.00000 -0.00223 -0.00225 -0.87986 D47 -2.67889 -0.00007 0.00000 -0.00442 -0.00443 -2.68332 D48 1.03288 -0.00016 0.00000 -0.00960 -0.00961 1.02327 D49 1.28703 0.00004 0.00000 0.00022 0.00023 1.28726 D50 -0.51424 0.00006 0.00000 -0.00197 -0.00196 -0.51620 D51 -3.08565 -0.00002 0.00000 -0.00714 -0.00713 -3.09279 D52 -3.06117 0.00000 0.00000 -0.00135 -0.00135 -3.06252 D53 1.42075 0.00003 0.00000 -0.00354 -0.00354 1.41721 D54 -1.15066 -0.00006 0.00000 -0.00872 -0.00872 -1.15938 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.029699 0.001800 NO RMS Displacement 0.004401 0.001200 NO Predicted change in Energy=-9.401350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805955 0.742436 -0.419423 2 6 0 -0.793049 -0.716655 -0.462187 3 6 0 -1.966783 -1.425586 0.030724 4 6 0 -3.053993 -0.759173 0.488762 5 6 0 -3.068004 0.688058 0.529045 6 6 0 -1.993868 1.399888 0.110109 7 6 0 0.348394 1.445642 -0.669090 8 6 0 0.373464 -1.381437 -0.754943 9 1 0 -1.938939 -2.514721 -0.000069 10 1 0 -3.940477 -1.285672 0.840932 11 1 0 -3.964511 1.176875 0.909049 12 1 0 -1.987386 2.489378 0.139823 13 1 0 1.094659 1.153378 -1.401581 14 1 0 1.109890 -1.030620 -1.471757 15 16 0 1.597928 -0.002362 0.732479 16 8 0 2.943841 0.016785 0.262840 17 8 0 1.123870 -0.049103 2.074148 18 1 0 0.485930 -2.438851 -0.545411 19 1 0 0.438792 2.491294 -0.397949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459774 0.000000 3 C 2.500095 1.457119 0.000000 4 C 2.851895 2.453157 1.354966 0.000000 5 C 2.453450 2.851523 2.434852 1.447859 0.000000 6 C 1.457321 2.499849 2.826719 2.434910 1.354983 7 C 1.374537 2.453819 3.754162 4.216404 3.698816 8 C 2.452435 1.374189 2.469004 3.698849 4.216058 9 H 3.473987 2.181665 1.089926 2.136411 3.436938 10 H 3.940424 3.453723 2.138102 1.089531 2.180387 11 H 3.453990 3.940040 3.396347 2.180359 1.089527 12 H 2.181820 3.473831 3.916538 3.436931 2.136349 13 H 2.178496 2.818320 4.251468 4.943942 4.612116 14 H 2.814533 2.176920 3.446645 4.610340 4.940836 15 S 2.767717 2.766625 3.901947 4.719378 4.721122 16 O 3.879822 3.876589 5.123333 6.052038 6.055061 17 O 3.250947 3.248569 3.952521 4.524620 4.527975 18 H 3.435903 2.146783 2.715591 4.052393 4.854118 19 H 2.146709 3.436930 4.616546 4.852972 4.050753 6 7 8 9 10 6 C 0.000000 7 C 2.468893 0.000000 8 C 3.753445 2.828493 0.000000 9 H 3.916545 4.622116 2.683538 0.000000 10 H 3.396413 5.304211 4.600661 2.494794 0.000000 11 H 2.138100 4.600424 5.303947 4.307820 2.463606 12 H 1.089914 2.683205 4.621410 5.006288 4.307797 13 H 3.447459 1.085760 2.713586 4.962047 6.027473 14 H 4.247703 2.712200 1.085917 3.696455 5.560556 15 S 3.905720 2.371170 2.369300 4.399773 5.686174 16 O 5.130036 3.105877 3.098022 5.506286 7.030250 17 O 3.959459 3.218848 3.215895 4.445498 5.357008 18 H 4.616820 3.888895 1.083826 2.486593 4.779629 19 H 2.714244 1.084010 3.889699 5.556267 5.914244 11 12 13 14 15 11 H 0.000000 12 H 2.494674 0.000000 13 H 5.561903 3.695920 0.000000 14 H 6.024186 4.957892 2.185179 0.000000 15 S 5.688805 4.406187 2.478553 2.480756 0.000000 16 O 7.034822 5.517776 2.735254 2.732995 1.425626 17 O 5.362098 4.457063 3.677976 3.679268 1.423725 18 H 5.915687 5.556463 3.742685 1.797375 2.967494 19 H 4.777553 2.485063 1.796513 3.742635 2.973177 16 17 18 19 16 O 0.000000 17 O 2.568555 0.000000 18 H 3.567176 3.602770 0.000000 19 H 3.582612 3.610292 4.932575 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 -0.657361 0.732677 -0.643436 2 6 0 -0.655343 -0.727088 -0.648257 3 6 0 -1.798959 -1.414390 -0.062634 4 6 0 -2.850817 -0.728388 0.446216 5 6 0 -2.854163 0.719464 0.448947 6 6 0 -1.805175 1.412316 -0.056583 7 6 0 0.482485 1.420742 -0.985007 8 6 0 0.486267 -1.407722 -0.997340 9 1 0 -1.779208 -2.504131 -0.066272 10 1 0 -3.715794 -1.239079 0.868220 11 1 0 -3.721708 1.224516 0.872453 12 1 0 -1.790739 2.502134 -0.056227 13 1 0 1.178579 1.104064 -1.755749 14 1 0 1.177125 -1.081075 -1.768854 15 16 0 1.811295 0.000776 0.371609 16 8 0 3.124388 -0.002096 -0.183537 17 8 0 1.424042 -0.007508 1.741631 18 1 0 0.606061 -2.460098 -0.767485 19 1 0 0.595909 2.472429 -0.748012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0033520 0.7009417 0.6545855 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 337.6834892493 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006432 0.000387 0.000860 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400361869748E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 0.000497217 0.000633650 -0.000185980 2 6 0.000429019 -0.000230986 -0.000081802 3 6 -0.000275782 -0.000084481 0.000145975 4 6 0.000094455 -0.000194274 -0.000068370 5 6 0.000115194 0.000221083 -0.000075006 6 6 -0.000206778 0.000028102 0.000200351 7 6 -0.000603620 -0.000330614 -0.000039133 8 6 -0.000237116 0.000193357 -0.000037631 9 1 -0.000007915 0.000000321 0.000017836 10 1 0.000004977 -0.000011609 -0.000003768 11 1 -0.000000018 0.000013557 -0.000018418 12 1 -0.000001631 -0.000002027 0.000027233 13 1 -0.000015584 -0.000031510 -0.000018603 14 1 0.000095677 -0.000077779 0.000046320 15 16 0.000176678 -0.000176106 0.000085982 16 8 0.000026835 0.000096557 0.000071563 17 8 0.000000781 0.000044139 0.000051810 18 1 -0.000050415 -0.000053539 -0.000101969 19 1 -0.000041976 -0.000037840 -0.000016391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633650 RMS 0.000184219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642250 RMS 0.000088712 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 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 --- -0.06394 0.00477 0.00602 0.00773 0.01110 Eigenvalues --- 0.01188 0.01249 0.01564 0.01866 0.02182 Eigenvalues --- 0.02295 0.02634 0.02743 0.02956 0.02983 Eigenvalues --- 0.03317 0.03483 0.03600 0.03893 0.04422 Eigenvalues --- 0.04648 0.05117 0.05205 0.06202 0.10025 Eigenvalues --- 0.10313 0.10530 0.10906 0.11421 0.11531 Eigenvalues --- 0.14973 0.15331 0.16092 0.25709 0.25766 Eigenvalues --- 0.26169 0.26310 0.27019 0.27029 0.27693 Eigenvalues --- 0.28123 0.31820 0.37372 0.39944 0.47128 Eigenvalues --- 0.50013 0.51305 0.51962 0.53452 0.54296 Eigenvalues --- 0.71189 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.61286 -0.56845 0.21485 -0.19389 0.18329 D22 A31 A22 A28 D10 1 -0.16910 0.16666 0.10145 0.09986 0.09553 RFO step: Lambda0=1.851186924D-06 Lambda=-4.81925553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237344 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75857 0.00023 0.00000 0.00028 0.00028 2.75885 R2 2.75394 0.00015 0.00000 -0.00007 -0.00007 2.75387 R3 2.59750 -0.00064 0.00000 -0.00132 -0.00132 2.59618 R4 2.75356 0.00023 0.00000 0.00023 0.00023 2.75379 R5 2.59684 -0.00020 0.00000 0.00023 0.00023 2.59707 R6 2.56051 -0.00011 0.00000 0.00000 0.00000 2.56051 R7 2.05966 0.00000 0.00000 -0.00006 -0.00006 2.05960 R8 2.73606 0.00019 0.00000 0.00012 0.00012 2.73617 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56055 -0.00014 0.00000 -0.00008 -0.00008 2.56046 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05964 0.00000 0.00000 -0.00004 -0.00004 2.05960 R13 2.05179 0.00001 0.00000 0.00015 0.00015 2.05193 R14 4.48086 0.00018 0.00000 -0.00389 -0.00388 4.47698 R15 2.04848 -0.00004 0.00000 0.00006 0.00006 2.04854 R16 2.05209 0.00001 0.00000 0.00006 0.00006 2.05214 R17 4.47733 0.00011 0.00000 -0.00326 -0.00326 4.47407 R18 2.04813 0.00003 0.00000 0.00039 0.00039 2.04852 R19 2.69404 0.00000 0.00000 0.00003 0.00003 2.69408 R20 2.69045 0.00005 0.00000 0.00020 0.00020 2.69065 A1 2.05870 0.00000 0.00000 0.00034 0.00033 2.05904 A2 2.09279 -0.00004 0.00000 -0.00166 -0.00166 2.09113 A3 2.11736 0.00004 0.00000 0.00140 0.00141 2.11877 A4 2.05926 -0.00005 0.00000 -0.00022 -0.00022 2.05904 A5 2.09126 0.00003 0.00000 0.00004 0.00004 2.09130 A6 2.11821 0.00003 0.00000 0.00015 0.00016 2.11837 A7 2.11929 -0.00003 0.00000 -0.00013 -0.00013 2.11915 A8 2.04434 0.00003 0.00000 0.00022 0.00023 2.04456 A9 2.11943 0.00000 0.00000 -0.00009 -0.00009 2.11934 A10 2.10457 0.00005 0.00000 0.00017 0.00017 2.10474 A11 2.12287 -0.00004 0.00000 -0.00023 -0.00023 2.12263 A12 2.05574 -0.00001 0.00000 0.00007 0.00007 2.05581 A13 2.10463 0.00005 0.00000 0.00009 0.00009 2.10472 A14 2.05570 -0.00001 0.00000 0.00010 0.00010 2.05580 A15 2.12284 -0.00004 0.00000 -0.00019 -0.00019 2.12265 A16 2.11943 -0.00002 0.00000 -0.00027 -0.00027 2.11916 A17 2.04431 0.00002 0.00000 0.00018 0.00018 2.04449 A18 2.11932 0.00000 0.00000 0.00009 0.00009 2.11940 A19 2.16765 0.00005 0.00000 0.00059 0.00059 2.16824 A20 1.59357 0.00009 0.00000 0.00045 0.00045 1.59402 A21 2.11542 -0.00008 0.00000 -0.00066 -0.00066 2.11476 A22 1.44264 -0.00001 0.00000 0.00260 0.00260 1.44524 A23 1.95097 0.00003 0.00000 -0.00058 -0.00058 1.95039 A24 1.97934 -0.00004 0.00000 -0.00090 -0.00090 1.97843 A25 2.16520 0.00004 0.00000 0.00166 0.00165 2.16685 A26 1.59418 -0.00002 0.00000 0.00050 0.00050 1.59467 A27 2.11633 0.00000 0.00000 -0.00102 -0.00102 2.11531 A28 1.44636 0.00001 0.00000 0.00024 0.00024 1.44660 A29 1.95242 -0.00004 0.00000 -0.00152 -0.00152 1.95091 A30 1.97456 0.00005 0.00000 0.00239 0.00239 1.97695 A31 1.27869 -0.00011 0.00000 0.00009 0.00009 1.27878 A32 1.86982 0.00006 0.00000 0.00155 0.00155 1.87136 A33 1.98406 -0.00003 0.00000 -0.00236 -0.00236 1.98170 A34 1.86389 0.00006 0.00000 0.00219 0.00219 1.86608 A35 1.98277 0.00007 0.00000 0.00013 0.00013 1.98290 A36 2.24623 -0.00006 0.00000 -0.00094 -0.00094 2.24528 D1 -0.00309 0.00003 0.00000 0.00278 0.00278 -0.00031 D2 -2.96536 0.00001 0.00000 0.00293 0.00293 -2.96243 D3 2.95984 0.00004 0.00000 0.00341 0.00341 2.96325 D4 -0.00243 0.00001 0.00000 0.00356 0.00356 0.00113 D5 -0.02110 -0.00005 0.00000 -0.00298 -0.00298 -0.02408 D6 3.13711 -0.00002 0.00000 -0.00250 -0.00250 3.13461 D7 -2.98139 -0.00005 0.00000 -0.00329 -0.00329 -2.98467 D8 0.17682 -0.00002 0.00000 -0.00281 -0.00281 0.17401 D9 0.63984 0.00000 0.00000 0.00110 0.00110 0.64094 D10 -0.79141 -0.00005 0.00000 -0.00232 -0.00232 -0.79373 D11 -2.86102 -0.00004 0.00000 -0.00130 -0.00130 -2.86232 D12 -2.68655 0.00001 0.00000 0.00163 0.00163 -2.68492 D13 2.16538 -0.00004 0.00000 -0.00179 -0.00179 2.16359 D14 0.09577 -0.00003 0.00000 -0.00077 -0.00077 0.09500 D15 0.02555 0.00000 0.00000 -0.00087 -0.00087 0.02467 D16 -3.13304 -0.00001 0.00000 -0.00079 -0.00079 -3.13383 D17 2.98491 0.00002 0.00000 -0.00104 -0.00104 2.98387 D18 -0.17367 0.00002 0.00000 -0.00096 -0.00096 -0.17463 D19 -0.64110 0.00005 0.00000 -0.00277 -0.00277 -0.64386 D20 0.79525 0.00004 0.00000 -0.00225 -0.00225 0.79300 D21 2.85978 0.00010 0.00000 0.00066 0.00066 2.86043 D22 2.68601 0.00003 0.00000 -0.00258 -0.00258 2.68344 D23 -2.16082 0.00002 0.00000 -0.00206 -0.00206 -2.16288 D24 -0.09630 0.00007 0.00000 0.00085 0.00085 -0.09545 D25 -0.02425 -0.00002 0.00000 -0.00101 -0.00101 -0.02526 D26 3.12160 -0.00001 0.00000 -0.00066 -0.00066 3.12094 D27 3.13506 -0.00001 0.00000 -0.00110 -0.00109 3.13397 D28 -0.00227 0.00000 0.00000 -0.00075 -0.00075 -0.00302 D29 -0.00067 0.00001 0.00000 0.00090 0.00090 0.00023 D30 -3.13798 0.00000 0.00000 0.00096 0.00096 -3.13702 D31 3.13682 0.00000 0.00000 0.00056 0.00056 3.13738 D32 -0.00049 0.00000 0.00000 0.00062 0.00062 0.00013 D33 0.02361 0.00003 0.00000 0.00115 0.00115 0.02476 D34 -3.13532 0.00000 0.00000 0.00066 0.00066 -3.13466 D35 -3.12244 0.00003 0.00000 0.00109 0.00109 -3.12135 D36 0.00182 0.00000 0.00000 0.00060 0.00060 0.00242 D37 0.87837 0.00008 0.00000 0.00170 0.00170 0.88007 D38 2.67406 0.00010 0.00000 0.00370 0.00371 2.67776 D39 -1.02312 0.00003 0.00000 0.00112 0.00112 -1.02200 D40 -1.29154 0.00004 0.00000 0.00132 0.00132 -1.29022 D41 0.50416 0.00006 0.00000 0.00333 0.00333 0.50748 D42 3.09016 0.00000 0.00000 0.00074 0.00074 3.09090 D43 3.06123 0.00002 0.00000 0.00090 0.00090 3.06213 D44 -1.42626 0.00004 0.00000 0.00290 0.00290 -1.42336 D45 1.15974 -0.00003 0.00000 0.00032 0.00032 1.16006 D46 -0.87986 0.00006 0.00000 0.00041 0.00041 -0.87946 D47 -2.68332 0.00003 0.00000 -0.00075 -0.00075 -2.68408 D48 1.02327 -0.00003 0.00000 -0.00219 -0.00219 1.02108 D49 1.28726 0.00010 0.00000 0.00200 0.00200 1.28926 D50 -0.51620 0.00007 0.00000 0.00083 0.00083 -0.51536 D51 -3.09279 0.00001 0.00000 -0.00060 -0.00060 -3.09339 D52 -3.06252 0.00005 0.00000 0.00051 0.00051 -3.06201 D53 1.41721 0.00003 0.00000 -0.00065 -0.00065 1.41656 D54 -1.15938 -0.00004 0.00000 -0.00208 -0.00208 -1.16147 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.010973 0.001800 NO RMS Displacement 0.002374 0.001200 NO Predicted change in Energy=-1.483991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805882 0.742545 -0.418352 2 6 0 -0.792769 -0.716669 -0.461881 3 6 0 -1.967293 -1.425765 0.029274 4 6 0 -3.054542 -0.759293 0.487131 5 6 0 -3.067591 0.687927 0.530245 6 6 0 -1.992879 1.399926 0.113215 7 6 0 0.348323 1.443794 -0.670330 8 6 0 0.374302 -1.381283 -0.753359 9 1 0 -1.940046 -2.514854 -0.002578 10 1 0 -3.941709 -1.285928 0.837363 11 1 0 -3.963864 1.176708 0.910848 12 1 0 -1.985440 2.489312 0.145629 13 1 0 1.092505 1.151587 -1.405075 14 1 0 1.111591 -1.032727 -1.470432 15 16 0 1.597625 -0.001076 0.731202 16 8 0 2.944563 0.018761 0.264484 17 8 0 1.121891 -0.043869 2.072521 18 1 0 0.485314 -2.439163 -0.544332 19 1 0 0.439703 2.489621 -0.400071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459922 0.000000 3 C 2.500163 1.457243 0.000000 4 C 2.851646 2.453172 1.354964 0.000000 5 C 2.453191 2.851669 2.435020 1.447920 0.000000 6 C 1.457283 2.500194 2.827053 2.434988 1.354940 7 C 1.373838 2.452171 3.753117 4.215779 3.698808 8 C 2.452694 1.374309 2.469324 3.699007 4.216147 9 H 3.474168 2.181897 1.089895 2.136331 3.437014 10 H 3.940169 3.453681 2.137962 1.089529 2.180483 11 H 3.453711 3.940191 3.396518 2.180482 1.089528 12 H 2.181885 3.474168 3.916847 3.437009 2.136344 13 H 2.178259 2.816780 4.249995 4.942661 4.611598 14 H 2.816943 2.177994 3.447191 4.611234 4.942562 15 S 2.766098 2.765774 3.902702 4.719864 4.720101 16 O 3.880202 3.877643 5.125261 6.053445 6.055113 17 O 3.246414 3.246809 3.953169 4.524144 4.523924 18 H 3.436034 2.146458 2.715010 4.051723 4.853508 19 H 2.145715 3.435565 4.616082 4.853073 4.051259 6 7 8 9 10 6 C 0.000000 7 C 2.469229 0.000000 8 C 3.753614 2.826416 0.000000 9 H 3.916848 4.620976 2.684187 0.000000 10 H 3.396489 5.303668 4.600808 2.494477 0.000000 11 H 2.137949 4.600697 5.304016 4.307878 2.463832 12 H 1.089893 2.684277 4.621478 5.006566 4.307890 13 H 3.447676 1.085837 2.712190 4.960458 6.026053 14 H 4.250115 2.712176 1.085947 3.696456 5.561103 15 S 3.903388 2.369114 2.367575 4.401435 5.687384 16 O 5.129213 3.105649 3.098769 5.509077 7.032150 17 O 3.952874 3.214775 3.214524 4.448286 5.358019 18 H 4.616537 3.887415 1.084033 2.486282 4.778866 19 H 2.714471 1.084041 3.887543 5.555716 5.914625 11 12 13 14 15 11 H 0.000000 12 H 2.494524 0.000000 13 H 5.561564 3.697017 0.000000 14 H 6.025972 4.960646 2.185375 0.000000 15 S 5.687672 4.402646 2.479407 2.479461 0.000000 16 O 7.034557 5.515675 2.738766 2.734108 1.425644 17 O 5.357629 4.448081 3.677452 3.678378 1.423829 18 H 5.915003 5.556126 3.742064 1.796649 2.967910 19 H 4.778457 2.485781 1.796252 3.742198 2.970545 16 17 18 19 16 O 0.000000 17 O 2.568083 0.000000 18 H 3.569801 3.604245 0.000000 19 H 3.580657 3.605227 4.931106 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 -0.656479 0.730116 -0.645292 2 6 0 -0.655300 -0.729806 -0.645289 3 6 0 -1.800444 -1.414288 -0.059042 4 6 0 -2.852018 -0.725570 0.446711 5 6 0 -2.853235 0.722350 0.446655 6 6 0 -1.802942 1.412764 -0.059383 7 6 0 0.483625 1.414065 -0.991427 8 6 0 0.486577 -1.412349 -0.990219 9 1 0 -1.782099 -2.504029 -0.059518 10 1 0 -3.718264 -1.234238 0.868550 11 1 0 -3.720277 1.229593 0.868572 12 1 0 -1.786634 2.502534 -0.060565 13 1 0 1.177485 1.093967 -1.762878 14 1 0 1.178696 -1.091407 -1.763038 15 16 0 1.810887 0.001535 0.370864 16 8 0 3.125340 -0.003590 -0.181084 17 8 0 1.421592 0.002716 1.740440 18 1 0 0.604104 -2.464387 -0.756698 19 1 0 0.598629 2.466716 -0.759381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050699 0.7011607 0.6546966 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 337.7156165952 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002088 0.000139 0.000197 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400256962928E-02 A.U. after 15 cycles NFock= 14 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 -0.000208694 -0.000226710 -0.000132041 2 6 0.000084083 -0.000081160 0.000025224 3 6 -0.000087977 -0.000008951 0.000084805 4 6 0.000053153 -0.000083833 -0.000036049 5 6 0.000035026 0.000080965 -0.000048190 6 6 -0.000073283 0.000015897 0.000079692 7 6 0.000247545 0.000336803 -0.000042165 8 6 -0.000097389 0.000011156 -0.000029232 9 1 0.000004229 -0.000002106 -0.000002717 10 1 -0.000003788 0.000005012 0.000006907 11 1 -0.000005062 -0.000005267 0.000000587 12 1 0.000007589 0.000002219 0.000017074 13 1 -0.000032816 -0.000060916 -0.000011045 14 1 -0.000002031 0.000004230 0.000038275 15 16 0.000015560 -0.000102868 -0.000010646 16 8 0.000037473 0.000071590 0.000037405 17 8 0.000023188 0.000009287 0.000053631 18 1 -0.000022559 0.000007458 -0.000034870 19 1 0.000025754 0.000027192 0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336803 RMS 0.000083178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310507 RMS 0.000040644 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 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 --- -0.06100 -0.00015 0.00571 0.00692 0.01181 Eigenvalues --- 0.01205 0.01277 0.01596 0.01957 0.02153 Eigenvalues --- 0.02330 0.02646 0.02744 0.02956 0.02976 Eigenvalues --- 0.03260 0.03515 0.03630 0.03809 0.04459 Eigenvalues --- 0.04693 0.05122 0.05214 0.06169 0.10193 Eigenvalues --- 0.10310 0.10571 0.10906 0.11420 0.11543 Eigenvalues --- 0.14978 0.15344 0.16108 0.25710 0.25771 Eigenvalues --- 0.26176 0.26314 0.27020 0.27067 0.27696 Eigenvalues --- 0.28123 0.31951 0.37635 0.40381 0.47194 Eigenvalues --- 0.50013 0.51308 0.52037 0.53493 0.54297 Eigenvalues --- 0.71212 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.61800 -0.55879 0.21537 -0.18409 0.17783 A31 D22 D10 A28 D54 1 0.16643 -0.15858 0.10691 0.10380 0.09505 RFO step: Lambda0=1.012658869D-07 Lambda=-1.72725859D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.09482030 RMS(Int)= 0.00434920 Iteration 2 RMS(Cart)= 0.00516244 RMS(Int)= 0.00092943 Iteration 3 RMS(Cart)= 0.00001881 RMS(Int)= 0.00092926 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75885 0.00003 0.00000 -0.01078 -0.01109 2.74776 R2 2.75387 0.00006 0.00000 -0.00094 -0.00144 2.75243 R3 2.59618 0.00031 0.00000 0.04022 0.03969 2.63587 R4 2.75379 0.00006 0.00000 0.00461 0.00466 2.75845 R5 2.59707 -0.00007 0.00000 0.00263 0.00330 2.60037 R6 2.56051 -0.00006 0.00000 -0.00768 -0.00713 2.55339 R7 2.05960 0.00000 0.00000 -0.00107 -0.00107 2.05853 R8 2.73617 0.00006 0.00000 0.00459 0.00508 2.74125 R9 2.05891 0.00000 0.00000 0.00060 0.00060 2.05951 R10 2.56046 -0.00005 0.00000 -0.00526 -0.00530 2.55516 R11 2.05891 0.00000 0.00000 0.00036 0.00036 2.05927 R12 2.05960 0.00000 0.00000 -0.00038 -0.00038 2.05922 R13 2.05193 0.00000 0.00000 0.00551 0.00551 2.05744 R14 4.47698 0.00008 0.00000 -0.16573 -0.16516 4.31182 R15 2.04854 0.00003 0.00000 -0.00362 -0.00362 2.04493 R16 2.05214 -0.00003 0.00000 -0.00391 -0.00391 2.04824 R17 4.47407 0.00009 0.00000 0.09426 0.09352 4.56759 R18 2.04852 -0.00002 0.00000 -0.00284 -0.00284 2.04568 R19 2.69408 0.00002 0.00000 0.00126 0.00126 2.69534 R20 2.69065 0.00004 0.00000 0.00780 0.00780 2.69844 A1 2.05904 -0.00001 0.00000 0.00364 0.00255 2.06159 A2 2.09113 0.00001 0.00000 -0.01087 -0.01162 2.07951 A3 2.11877 -0.00001 0.00000 0.00290 0.00440 2.12317 A4 2.05904 0.00000 0.00000 0.00392 0.00230 2.06135 A5 2.09130 -0.00001 0.00000 -0.01674 -0.01668 2.07462 A6 2.11837 0.00001 0.00000 0.01556 0.01706 2.13543 A7 2.11915 -0.00001 0.00000 -0.00730 -0.00792 2.11123 A8 2.04456 0.00000 0.00000 0.00058 0.00089 2.04545 A9 2.11934 0.00001 0.00000 0.00665 0.00694 2.12628 A10 2.10474 0.00001 0.00000 0.00242 0.00231 2.10705 A11 2.12263 0.00000 0.00000 0.00146 0.00151 2.12414 A12 2.05581 -0.00001 0.00000 -0.00390 -0.00385 2.05196 A13 2.10472 0.00002 0.00000 0.00270 0.00190 2.10662 A14 2.05580 -0.00001 0.00000 -0.00358 -0.00325 2.05256 A15 2.12265 0.00000 0.00000 0.00082 0.00115 2.12380 A16 2.11916 -0.00001 0.00000 -0.00713 -0.00879 2.11037 A17 2.04449 0.00001 0.00000 0.00315 0.00398 2.04847 A18 2.11940 0.00001 0.00000 0.00401 0.00485 2.12425 A19 2.16824 -0.00006 0.00000 -0.06759 -0.07097 2.09728 A20 1.59402 -0.00005 0.00000 0.01119 0.01121 1.60523 A21 2.11476 0.00005 0.00000 0.02704 0.02743 2.14219 A22 1.44524 0.00001 0.00000 0.08783 0.09241 1.53765 A23 1.95039 0.00001 0.00000 0.01692 0.01724 1.96764 A24 1.97843 0.00001 0.00000 -0.04677 -0.04725 1.93118 A25 2.16685 0.00002 0.00000 0.01378 0.01314 2.18000 A26 1.59467 0.00004 0.00000 -0.00858 -0.00805 1.58662 A27 2.11531 -0.00003 0.00000 0.00158 0.00133 2.11664 A28 1.44660 -0.00003 0.00000 -0.03092 -0.03104 1.41557 A29 1.95091 0.00001 0.00000 -0.01707 -0.01628 1.93463 A30 1.97695 0.00001 0.00000 0.04837 0.04836 2.02531 A31 1.27878 0.00002 0.00000 -0.00247 -0.00380 1.27499 A32 1.87136 -0.00004 0.00000 0.06550 0.06366 1.93502 A33 1.98170 0.00003 0.00000 -0.08771 -0.08929 1.89241 A34 1.86608 0.00006 0.00000 0.11645 0.11553 1.98160 A35 1.98290 -0.00001 0.00000 -0.04487 -0.04747 1.93543 A36 2.24528 -0.00004 0.00000 -0.02795 -0.02808 2.21720 D1 -0.00031 0.00001 0.00000 0.10542 0.10505 0.10474 D2 -2.96243 0.00000 0.00000 0.08693 0.08603 -2.87641 D3 2.96325 -0.00002 0.00000 0.07901 0.07887 3.04212 D4 0.00113 -0.00002 0.00000 0.06053 0.05985 0.06098 D5 -0.02408 -0.00002 0.00000 -0.11690 -0.11629 -0.14037 D6 3.13461 -0.00002 0.00000 -0.11900 -0.11888 3.01573 D7 -2.98467 0.00000 0.00000 -0.08858 -0.08770 -3.07237 D8 0.17401 0.00000 0.00000 -0.09068 -0.09029 0.08372 D9 0.64094 0.00000 0.00000 0.04263 0.04071 0.68166 D10 -0.79373 0.00002 0.00000 -0.07615 -0.07707 -0.87081 D11 -2.86232 0.00002 0.00000 -0.03646 -0.03669 -2.89902 D12 -2.68492 -0.00002 0.00000 0.01530 0.01330 -2.67161 D13 2.16359 0.00000 0.00000 -0.10347 -0.10448 2.05911 D14 0.09500 0.00000 0.00000 -0.06378 -0.06410 0.03090 D15 0.02467 0.00001 0.00000 -0.03345 -0.03298 -0.00831 D16 -3.13383 0.00000 0.00000 -0.03840 -0.03836 3.11100 D17 2.98387 0.00001 0.00000 -0.01818 -0.01696 2.96691 D18 -0.17463 0.00000 0.00000 -0.02313 -0.02234 -0.19697 D19 -0.64386 0.00001 0.00000 -0.01446 -0.01448 -0.65834 D20 0.79300 0.00000 0.00000 -0.05865 -0.05899 0.73401 D21 2.86043 0.00003 0.00000 -0.00501 -0.00486 2.85557 D22 2.68344 0.00001 0.00000 -0.03221 -0.03260 2.65084 D23 -2.16288 0.00000 0.00000 -0.07641 -0.07711 -2.23999 D24 -0.09545 0.00003 0.00000 -0.02277 -0.02298 -0.11843 D25 -0.02526 -0.00001 0.00000 -0.03368 -0.03358 -0.05884 D26 3.12094 0.00000 0.00000 -0.02784 -0.02808 3.09286 D27 3.13397 0.00000 0.00000 -0.02845 -0.02788 3.10609 D28 -0.00302 0.00000 0.00000 -0.02261 -0.02238 -0.02540 D29 0.00023 0.00000 0.00000 0.02563 0.02522 0.02545 D30 -3.13702 0.00001 0.00000 0.04272 0.04244 -3.09458 D31 3.13738 -0.00001 0.00000 0.02002 0.01995 -3.12585 D32 0.00013 0.00000 0.00000 0.03711 0.03717 0.03731 D33 0.02476 0.00002 0.00000 0.05191 0.05172 0.07648 D34 -3.13466 0.00002 0.00000 0.05409 0.05441 -3.08025 D35 -3.12135 0.00001 0.00000 0.03414 0.03378 -3.08757 D36 0.00242 0.00000 0.00000 0.03632 0.03647 0.03889 D37 0.88007 -0.00006 0.00000 0.02363 0.02323 0.90330 D38 2.67776 0.00002 0.00000 0.13250 0.13328 2.81104 D39 -1.02200 -0.00005 0.00000 0.05929 0.05880 -0.96320 D40 -1.29022 0.00000 0.00000 0.09851 0.09689 -1.19333 D41 0.50748 0.00007 0.00000 0.20738 0.20694 0.71442 D42 3.09090 0.00000 0.00000 0.13417 0.13246 -3.05982 D43 3.06213 -0.00002 0.00000 0.04502 0.04458 3.10671 D44 -1.42336 0.00005 0.00000 0.15388 0.15463 -1.26873 D45 1.16006 -0.00002 0.00000 0.08068 0.08015 1.24021 D46 -0.87946 -0.00004 0.00000 -0.01405 -0.01331 -0.89277 D47 -2.68408 0.00000 0.00000 -0.05610 -0.05647 -2.74054 D48 1.02108 -0.00001 0.00000 -0.10425 -0.10339 0.91769 D49 1.28926 -0.00003 0.00000 0.00275 0.00354 1.29280 D50 -0.51536 0.00002 0.00000 -0.03930 -0.03961 -0.55498 D51 -3.09339 0.00001 0.00000 -0.08745 -0.08653 3.10326 D52 -3.06201 -0.00004 0.00000 -0.02719 -0.02718 -3.08919 D53 1.41656 0.00001 0.00000 -0.06925 -0.07034 1.34622 D54 -1.16147 0.00000 0.00000 -0.11740 -0.11726 -1.27872 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.395704 0.001800 NO RMS Displacement 0.095208 0.001200 NO Predicted change in Energy=-6.735674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800888 0.707542 -0.406211 2 6 0 -0.805339 -0.745478 -0.460822 3 6 0 -2.005793 -1.446696 -0.015895 4 6 0 -3.078872 -0.765718 0.442900 5 6 0 -3.039682 0.678447 0.573746 6 6 0 -1.938685 1.374792 0.211565 7 6 0 0.373630 1.395260 -0.711382 8 6 0 0.370203 -1.403324 -0.741661 9 1 0 -2.004049 -2.533458 -0.090604 10 1 0 -3.997315 -1.273986 0.735968 11 1 0 -3.917248 1.171617 0.991049 12 1 0 -1.869878 2.452808 0.355027 13 1 0 1.013945 1.051572 -1.522094 14 1 0 1.118128 -1.062503 -1.448231 15 16 0 1.598054 0.092587 0.706385 16 8 0 2.988045 0.171931 0.396558 17 8 0 1.000990 0.151088 2.002204 18 1 0 0.484598 -2.460668 -0.539654 19 1 0 0.513959 2.443739 -0.483344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454052 0.000000 3 C 2.498976 1.459711 0.000000 4 C 2.842656 2.446645 1.351193 0.000000 5 C 2.444046 2.844324 2.435741 1.450610 0.000000 6 C 1.456522 2.496422 2.831438 2.436252 1.352133 7 C 1.394840 2.456727 3.771216 4.233434 3.716998 8 C 2.437157 1.376056 2.484747 3.702140 4.206112 9 H 3.471496 2.184226 1.089329 2.136534 3.439510 10 H 3.930416 3.449686 2.135717 1.089845 2.180682 11 H 3.446651 3.932831 3.394578 2.180965 1.089716 12 H 2.183616 3.468124 3.919463 3.439229 2.136501 13 H 2.158047 2.768660 4.198665 4.890285 4.578608 14 H 2.810958 2.185225 3.458045 4.612946 4.940312 15 S 2.714951 2.800183 3.984820 4.762326 4.676475 16 O 3.909901 3.995811 5.265785 6.139122 6.051565 17 O 3.058900 3.183262 3.958078 4.462874 4.318059 18 H 3.421671 2.147563 2.739435 4.066520 4.849149 19 H 2.179255 3.451399 4.658663 4.905810 4.106343 6 7 8 9 10 6 C 0.000000 7 C 2.489790 0.000000 8 C 3.735979 2.798750 0.000000 9 H 3.920459 4.633957 2.708902 0.000000 10 H 3.395435 5.322110 4.612518 2.498520 0.000000 11 H 2.136255 4.621680 5.292904 4.307886 2.460173 12 H 1.089694 2.699808 4.592433 5.007938 4.308143 13 H 3.439196 1.088751 2.655183 4.899989 5.968231 14 H 4.247287 2.671671 1.083879 3.708754 5.566257 15 S 3.794394 2.281718 2.417066 4.528405 5.759909 16 O 5.074817 3.091801 3.260379 5.698900 7.141508 17 O 3.653154 3.050426 3.216036 4.540584 5.349509 18 H 4.598629 3.861345 1.082529 2.529883 4.808635 19 H 2.764238 1.082128 3.858405 5.591699 5.971582 11 12 13 14 15 11 H 0.000000 12 H 2.497538 0.000000 13 H 5.535970 3.715304 0.000000 14 H 6.024649 4.953517 2.117928 0.000000 15 S 5.627068 4.209590 2.495386 2.491372 0.000000 16 O 7.002561 5.366893 2.889994 2.902355 1.426311 17 O 5.123767 4.031500 3.637543 3.659512 1.427955 18 H 5.908705 5.521436 3.685271 1.783743 3.051477 19 H 4.840219 2.526980 1.807517 3.686429 2.849321 16 17 18 19 16 O 0.000000 17 O 2.554784 0.000000 18 H 3.751575 3.680893 0.000000 19 H 3.472238 3.416342 4.904818 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 -0.612749 0.590115 -0.732775 2 6 0 -0.699457 -0.846521 -0.525832 3 6 0 -1.906089 -1.379700 0.099081 4 6 0 -2.909897 -0.560903 0.483351 5 6 0 -2.784292 0.878194 0.351094 6 6 0 -1.671877 1.427545 -0.186503 7 6 0 0.576025 1.136270 -1.216624 8 6 0 0.418825 -1.617926 -0.744718 9 1 0 -1.967998 -2.460488 0.220330 10 1 0 -3.834489 -0.949426 0.909898 11 1 0 -3.606041 1.492599 0.718132 12 1 0 -1.535843 2.507275 -0.242290 13 1 0 1.144895 0.614860 -1.984671 14 1 0 1.138589 -1.455568 -1.538679 15 16 0 1.814034 0.026844 0.346304 16 8 0 3.184232 -0.039335 -0.044259 17 8 0 1.303063 0.350585 1.639810 18 1 0 0.488047 -2.628445 -0.362714 19 1 0 0.787012 2.197237 -1.187727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0469117 0.7065185 0.6542967 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 338.3165005312 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996412 0.083142 0.005488 0.014843 Ang= 9.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.564632721461E-02 A.U. after 17 cycles NFock= 16 Conv=0.88D-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 0.007039739 0.009404663 0.001540811 2 6 -0.000553783 0.001174519 -0.000147615 3 6 0.006883217 -0.000783384 -0.002415057 4 6 -0.004576399 0.004396669 0.001376895 5 6 -0.003902628 -0.004429115 0.002285673 6 6 0.005190808 0.001149582 -0.004586656 7 6 -0.007392812 -0.010907461 0.002705579 8 6 0.002962221 -0.000844437 0.000901753 9 1 0.000075840 0.000002213 -0.000065778 10 1 0.000166755 -0.000021212 0.000425266 11 1 0.000109160 -0.000061494 0.000280544 12 1 -0.000329918 0.000171059 -0.001078231 13 1 0.001529636 0.002574051 -0.000125494 14 1 -0.000406678 0.000829296 -0.000063905 15 16 -0.005629304 0.000280828 -0.001814338 16 8 -0.000927188 -0.000750873 -0.001600468 17 8 0.001716118 -0.000880081 0.000350065 18 1 -0.000386440 -0.000451220 0.001196162 19 1 -0.001568343 -0.000853603 0.000834794 ------------------------------------------------------------------- Cartesian Forces: Max 0.010907461 RMS 0.003186358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011292014 RMS 0.001607525 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 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06002 0.00544 0.00644 0.00761 0.01189 Eigenvalues --- 0.01204 0.01299 0.01597 0.01952 0.02196 Eigenvalues --- 0.02339 0.02645 0.02742 0.02947 0.02973 Eigenvalues --- 0.03331 0.03569 0.03621 0.03794 0.04458 Eigenvalues --- 0.04752 0.05178 0.05207 0.06181 0.10225 Eigenvalues --- 0.10317 0.10598 0.10904 0.11419 0.11537 Eigenvalues --- 0.14977 0.15330 0.16047 0.25715 0.25772 Eigenvalues --- 0.26177 0.26311 0.27019 0.27084 0.27692 Eigenvalues --- 0.28120 0.31911 0.37704 0.40537 0.47278 Eigenvalues --- 0.50013 0.51308 0.51995 0.53510 0.54264 Eigenvalues --- 0.71186 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 0.59462 0.58347 -0.22275 0.18977 -0.17882 D22 A31 A22 D10 A28 1 0.16756 -0.16702 -0.10999 -0.09798 -0.09286 RFO step: Lambda0=2.545521710D-04 Lambda=-2.88620365D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06607167 RMS(Int)= 0.00214483 Iteration 2 RMS(Cart)= 0.00253871 RMS(Int)= 0.00047515 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00047513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74776 0.00071 0.00000 0.01155 0.01127 2.75903 R2 2.75243 -0.00258 0.00000 -0.00097 -0.00122 2.75121 R3 2.63587 -0.01129 0.00000 -0.03705 -0.03735 2.59852 R4 2.75845 -0.00291 0.00000 -0.00534 -0.00532 2.75313 R5 2.60037 -0.00009 0.00000 -0.00317 -0.00292 2.59745 R6 2.55339 0.00519 0.00000 0.00782 0.00808 2.56146 R7 2.05853 0.00000 0.00000 0.00084 0.00084 2.05937 R8 2.74125 -0.00227 0.00000 -0.00581 -0.00557 2.73568 R9 2.05951 -0.00002 0.00000 -0.00059 -0.00059 2.05892 R10 2.55516 0.00489 0.00000 0.00669 0.00667 2.56184 R11 2.05927 -0.00001 0.00000 -0.00039 -0.00039 2.05888 R12 2.05922 0.00001 0.00000 0.00024 0.00024 2.05946 R13 2.05744 0.00018 0.00000 -0.00308 -0.00308 2.05436 R14 4.31182 -0.00225 0.00000 0.11437 0.11467 4.42649 R15 2.04493 -0.00085 0.00000 0.00315 0.00315 2.04807 R16 2.04824 0.00002 0.00000 0.00244 0.00244 2.05068 R17 4.56759 -0.00456 0.00000 -0.05011 -0.05035 4.51725 R18 2.04568 0.00062 0.00000 0.00170 0.00170 2.04738 R19 2.69534 -0.00060 0.00000 -0.00120 -0.00120 2.69414 R20 2.69844 -0.00044 0.00000 -0.00583 -0.00583 2.69261 A1 2.06159 0.00057 0.00000 -0.00044 -0.00099 2.06060 A2 2.07951 -0.00041 0.00000 0.00391 0.00351 2.08302 A3 2.12317 -0.00010 0.00000 0.00032 0.00107 2.12425 A4 2.06135 0.00018 0.00000 -0.00188 -0.00259 2.05875 A5 2.07462 0.00079 0.00000 0.01541 0.01537 2.08999 A6 2.13543 -0.00095 0.00000 -0.01473 -0.01397 2.12147 A7 2.11123 0.00045 0.00000 0.00708 0.00677 2.11800 A8 2.04545 -0.00031 0.00000 -0.00060 -0.00044 2.04501 A9 2.12628 -0.00013 0.00000 -0.00640 -0.00626 2.12002 A10 2.10705 -0.00064 0.00000 -0.00176 -0.00184 2.10521 A11 2.12414 0.00033 0.00000 -0.00165 -0.00162 2.12252 A12 2.05196 0.00031 0.00000 0.00345 0.00348 2.05544 A13 2.10662 -0.00074 0.00000 -0.00128 -0.00167 2.10495 A14 2.05256 0.00035 0.00000 0.00295 0.00312 2.05567 A15 2.12380 0.00039 0.00000 -0.00144 -0.00128 2.12252 A16 2.11037 0.00032 0.00000 0.00780 0.00697 2.11733 A17 2.04847 -0.00029 0.00000 -0.00331 -0.00289 2.04558 A18 2.12425 -0.00002 0.00000 -0.00449 -0.00406 2.12019 A19 2.09728 0.00207 0.00000 0.06013 0.05869 2.15596 A20 1.60523 0.00091 0.00000 -0.00601 -0.00570 1.59953 A21 2.14219 -0.00185 0.00000 -0.02341 -0.02332 2.11887 A22 1.53765 -0.00029 0.00000 -0.06582 -0.06359 1.47406 A23 1.96764 -0.00039 0.00000 -0.01670 -0.01660 1.95104 A24 1.93118 0.00021 0.00000 0.03181 0.03151 1.96270 A25 2.18000 -0.00170 0.00000 -0.01539 -0.01554 2.16446 A26 1.58662 -0.00181 0.00000 -0.00124 -0.00088 1.58574 A27 2.11664 0.00153 0.00000 0.00394 0.00365 2.12029 A28 1.41557 0.00101 0.00000 0.01264 0.01252 1.42809 A29 1.93463 0.00036 0.00000 0.01728 0.01756 1.95219 A30 2.02531 -0.00016 0.00000 -0.03303 -0.03307 1.99223 A31 1.27499 0.00002 0.00000 0.00008 -0.00058 1.27441 A32 1.93502 -0.00026 0.00000 -0.05055 -0.05185 1.88317 A33 1.89241 0.00083 0.00000 0.07163 0.07073 1.96314 A34 1.98160 -0.00144 0.00000 -0.08270 -0.08345 1.89815 A35 1.93543 0.00088 0.00000 0.03864 0.03732 1.97275 A36 2.21720 0.00007 0.00000 0.01987 0.02018 2.23738 D1 0.10474 -0.00070 0.00000 -0.07260 -0.07273 0.03201 D2 -2.87641 -0.00074 0.00000 -0.06311 -0.06351 -2.93992 D3 3.04212 -0.00040 0.00000 -0.05237 -0.05241 2.98971 D4 0.06098 -0.00044 0.00000 -0.04288 -0.04319 0.01779 D5 -0.14037 0.00111 0.00000 0.08210 0.08237 -0.05799 D6 3.01573 0.00078 0.00000 0.08148 0.08154 3.09726 D7 -3.07237 0.00084 0.00000 0.06090 0.06126 -3.01112 D8 0.08372 0.00051 0.00000 0.06028 0.06042 0.14414 D9 0.68166 0.00054 0.00000 -0.02899 -0.02987 0.65179 D10 -0.87081 0.00029 0.00000 0.04922 0.04882 -0.82199 D11 -2.89902 0.00002 0.00000 0.02247 0.02235 -2.87667 D12 -2.67161 0.00093 0.00000 -0.00809 -0.00901 -2.68063 D13 2.05911 0.00068 0.00000 0.07012 0.06967 2.12878 D14 0.03090 0.00041 0.00000 0.04337 0.04320 0.07410 D15 -0.00831 0.00002 0.00000 0.02142 0.02163 0.01332 D16 3.11100 0.00015 0.00000 0.02550 0.02551 3.13651 D17 2.96691 0.00023 0.00000 0.01457 0.01511 2.98202 D18 -0.19697 0.00036 0.00000 0.01865 0.01900 -0.17798 D19 -0.65834 0.00060 0.00000 0.02839 0.02838 -0.62997 D20 0.73401 0.00075 0.00000 0.04468 0.04459 0.77860 D21 2.85557 -0.00016 0.00000 0.00457 0.00465 2.86022 D22 2.65084 0.00044 0.00000 0.03690 0.03671 2.68755 D23 -2.23999 0.00059 0.00000 0.05319 0.05293 -2.18706 D24 -0.11843 -0.00031 0.00000 0.01309 0.01298 -0.10545 D25 -0.05884 0.00042 0.00000 0.02368 0.02370 -0.03514 D26 3.09286 0.00039 0.00000 0.01979 0.01967 3.11253 D27 3.10609 0.00029 0.00000 0.01932 0.01957 3.12565 D28 -0.02540 0.00026 0.00000 0.01543 0.01553 -0.00987 D29 0.02545 -0.00002 0.00000 -0.01569 -0.01589 0.00955 D30 -3.09458 -0.00020 0.00000 -0.02776 -0.02791 -3.12249 D31 -3.12585 0.00001 0.00000 -0.01199 -0.01203 -3.13788 D32 0.03731 -0.00017 0.00000 -0.02406 -0.02405 0.01326 D33 0.07648 -0.00080 0.00000 -0.03841 -0.03850 0.03798 D34 -3.08025 -0.00046 0.00000 -0.03774 -0.03761 -3.11786 D35 -3.08757 -0.00062 0.00000 -0.02578 -0.02596 -3.11353 D36 0.03889 -0.00028 0.00000 -0.02512 -0.02507 0.01381 D37 0.90330 0.00165 0.00000 -0.00951 -0.00979 0.89351 D38 2.81104 0.00015 0.00000 -0.08979 -0.08923 2.72182 D39 -0.96320 0.00088 0.00000 -0.03556 -0.03594 -0.99914 D40 -1.19333 -0.00040 0.00000 -0.06844 -0.06917 -1.26250 D41 0.71442 -0.00191 0.00000 -0.14872 -0.14861 0.56581 D42 -3.05982 -0.00118 0.00000 -0.09448 -0.09532 3.12804 D43 3.10671 0.00011 0.00000 -0.02843 -0.02870 3.07801 D44 -1.26873 -0.00140 0.00000 -0.10871 -0.10814 -1.37687 D45 1.24021 -0.00067 0.00000 -0.05448 -0.05485 1.18536 D46 -0.89277 0.00129 0.00000 0.00710 0.00765 -0.88511 D47 -2.74054 0.00130 0.00000 0.04711 0.04674 -2.69380 D48 0.91769 0.00201 0.00000 0.07689 0.07750 0.99519 D49 1.29280 -0.00021 0.00000 -0.00946 -0.00903 1.28376 D50 -0.55498 -0.00020 0.00000 0.03054 0.03006 -0.52492 D51 3.10326 0.00051 0.00000 0.06032 0.06081 -3.11911 D52 -3.08919 0.00066 0.00000 0.01555 0.01566 -3.07353 D53 1.34622 0.00067 0.00000 0.05555 0.05475 1.40097 D54 -1.27872 0.00138 0.00000 0.08534 0.08550 -1.19322 Item Value Threshold Converged? Maximum Force 0.011292 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.275571 0.001800 NO RMS Displacement 0.066296 0.001200 NO Predicted change in Energy=-1.585388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804145 0.733522 -0.415185 2 6 0 -0.795433 -0.725720 -0.461891 3 6 0 -1.977542 -1.431418 0.014716 4 6 0 -3.062035 -0.760508 0.474119 5 6 0 -3.059238 0.685433 0.544618 6 6 0 -1.975875 1.393975 0.141975 7 6 0 0.354241 1.423399 -0.685461 8 6 0 0.370974 -1.391788 -0.753653 9 1 0 -1.959151 -2.520098 -0.030483 10 1 0 -3.958356 -1.283191 0.806531 11 1 0 -3.948650 1.176388 0.938251 12 1 0 -1.949993 2.481414 0.209201 13 1 0 1.072258 1.118041 -1.442454 14 1 0 1.113585 -1.034729 -1.459796 15 16 0 1.594995 0.028409 0.729230 16 8 0 2.955163 0.071478 0.304216 17 8 0 1.088127 0.013157 2.060810 18 1 0 0.484878 -2.449599 -0.549019 19 1 0 0.459999 2.471388 -0.430224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460015 0.000000 3 C 2.499728 1.456896 0.000000 4 C 2.849746 2.452511 1.355469 0.000000 5 C 2.451322 2.851180 2.435554 1.447662 0.000000 6 C 1.455877 2.500242 2.828259 2.435541 1.355665 7 C 1.375077 2.447539 3.751992 4.217228 3.702638 8 C 2.452021 1.374509 2.471334 3.700201 4.215057 9 H 3.473913 2.181775 1.089773 2.137085 3.437494 10 H 3.938117 3.453079 2.138356 1.089535 2.180022 11 H 3.451931 3.939694 3.396886 2.180154 1.089512 12 H 2.181273 3.474059 3.917759 3.437568 2.137399 13 H 2.173482 2.801648 4.233718 4.928953 4.604874 14 H 2.809913 2.176155 3.447697 4.609883 4.938531 15 S 2.750044 2.775180 3.924875 4.730263 4.704003 16 O 3.884358 3.910168 5.164696 6.076819 6.050434 17 O 3.198464 3.233846 3.958740 4.509988 4.466702 18 H 3.436822 2.149080 2.723601 4.059609 4.856462 19 H 2.149061 3.434911 4.622929 4.864946 4.065092 6 7 8 9 10 6 C 0.000000 7 C 2.472844 0.000000 8 C 3.751044 2.816063 0.000000 9 H 3.917906 4.618652 2.688037 0.000000 10 H 3.396923 5.305673 4.603158 2.495466 0.000000 11 H 2.138513 4.605684 5.302567 4.308196 2.463122 12 H 1.089822 2.688737 4.616889 5.007260 4.308431 13 H 3.446400 1.087120 2.695457 4.941575 6.010901 14 H 4.243706 2.686744 1.085173 3.700130 5.560805 15 S 3.867913 2.342396 2.390423 4.438918 5.706660 16 O 5.107882 3.093856 3.152501 5.565857 7.062874 17 O 3.869974 3.173228 3.226357 4.480713 5.359172 18 H 4.615825 3.877602 1.083427 2.499425 4.789609 19 H 2.724282 1.083794 3.877713 5.561205 5.928599 11 12 13 14 15 11 H 0.000000 12 H 2.495844 0.000000 13 H 5.557039 3.704153 0.000000 14 H 6.022116 4.953213 2.153237 0.000000 15 S 5.665116 4.342189 2.485309 2.480696 0.000000 16 O 7.020360 5.466020 2.773351 2.779720 1.425675 17 O 5.289836 4.330233 3.673401 3.673334 1.424869 18 H 5.917425 5.551430 3.724419 1.796286 3.001133 19 H 4.794364 2.493396 1.797503 3.712149 2.932694 16 17 18 19 16 O 0.000000 17 O 2.564146 0.000000 18 H 3.631273 3.638720 0.000000 19 H 3.539041 3.555656 4.922483 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 -0.642118 0.688291 -0.678575 2 6 0 -0.667521 -0.769884 -0.609836 3 6 0 -1.831395 -1.405032 -0.006073 4 6 0 -2.869641 -0.672129 0.465300 5 6 0 -2.831513 0.774339 0.420572 6 6 0 -1.761354 1.420673 -0.103681 7 6 0 0.510985 1.324351 -1.074326 8 6 0 0.463309 -1.487070 -0.919908 9 1 0 -1.839147 -2.494034 0.034168 10 1 0 -3.753730 -1.143615 0.893290 11 1 0 -3.683179 1.317648 0.828637 12 1 0 -1.708044 2.508988 -0.124666 13 1 0 1.172297 0.942243 -1.847948 14 1 0 1.166536 -1.205690 -1.697015 15 16 0 1.809915 0.011534 0.366546 16 8 0 3.140628 -0.014375 -0.144414 17 8 0 1.389294 0.113274 1.724110 18 1 0 0.567534 -2.528379 -0.639503 19 1 0 0.655208 2.385879 -0.910103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122201 0.7025522 0.6555848 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 337.8684940421 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998359 -0.056218 -0.004138 -0.010103 Ang= -6.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.411925880724E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-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 0.000053844 -0.000902780 0.000364354 2 6 0.000100148 -0.000441918 -0.000320079 3 6 -0.000326886 0.000161422 0.000312524 4 6 0.000240038 -0.000280196 -0.000332118 5 6 0.000438979 0.000276880 0.000115358 6 6 -0.000517875 -0.000149495 -0.000107589 7 6 0.000549063 0.000816414 -0.000472896 8 6 0.000005124 0.000906186 0.000394554 9 1 -0.000025170 0.000001651 -0.000007921 10 1 0.000075298 -0.000031418 0.000130592 11 1 0.000033180 0.000025509 0.000034260 12 1 -0.000199614 0.000028371 -0.000353502 13 1 0.000204122 0.000308558 0.000265639 14 1 0.000206352 -0.000310300 -0.000178938 15 16 -0.000481707 -0.000222842 0.000361331 16 8 -0.000205860 -0.000189897 -0.000518101 17 8 0.000202749 -0.000093053 -0.000093179 18 1 -0.000291252 0.000074044 0.000121648 19 1 -0.000060533 0.000022865 0.000284064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906186 RMS 0.000326265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810094 RMS 0.000188197 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 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 --- -0.05983 0.00544 0.00625 0.00720 0.01177 Eigenvalues --- 0.01204 0.01299 0.01591 0.01959 0.02237 Eigenvalues --- 0.02350 0.02642 0.02741 0.02933 0.02974 Eigenvalues --- 0.03257 0.03566 0.03628 0.03799 0.04451 Eigenvalues --- 0.04739 0.05145 0.05212 0.06135 0.10262 Eigenvalues --- 0.10379 0.10571 0.10906 0.11424 0.11548 Eigenvalues --- 0.14985 0.15354 0.16115 0.25722 0.25772 Eigenvalues --- 0.26185 0.26315 0.27026 0.27092 0.27696 Eigenvalues --- 0.28123 0.32100 0.37796 0.40553 0.47533 Eigenvalues --- 0.50014 0.51308 0.52064 0.53544 0.54293 Eigenvalues --- 0.71231 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.59885 -0.57933 0.22591 0.18490 -0.18198 D22 A31 A22 D10 A28 1 -0.16469 0.16413 0.11099 0.09088 0.09000 RFO step: Lambda0=1.105221739D-06 Lambda=-3.03438968D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03379232 RMS(Int)= 0.00048107 Iteration 2 RMS(Cart)= 0.00063409 RMS(Int)= 0.00016053 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75903 0.00006 0.00000 -0.00036 -0.00031 2.75872 R2 2.75121 0.00012 0.00000 0.00489 0.00482 2.75603 R3 2.59852 0.00081 0.00000 0.00105 0.00101 2.59953 R4 2.75313 0.00007 0.00000 0.00211 0.00213 2.75526 R5 2.59745 -0.00050 0.00000 -0.00258 -0.00245 2.59500 R6 2.56146 -0.00043 0.00000 -0.00307 -0.00300 2.55847 R7 2.05937 0.00000 0.00000 0.00032 0.00032 2.05969 R8 2.73568 0.00011 0.00000 0.00199 0.00205 2.73773 R9 2.05892 -0.00001 0.00000 0.00001 0.00001 2.05894 R10 2.56184 -0.00042 0.00000 -0.00346 -0.00347 2.55836 R11 2.05888 0.00000 0.00000 0.00008 0.00008 2.05896 R12 2.05946 0.00000 0.00000 0.00033 0.00033 2.05979 R13 2.05436 -0.00014 0.00000 -0.00385 -0.00385 2.05051 R14 4.42649 0.00010 0.00000 0.06823 0.06830 4.49479 R15 2.04807 0.00008 0.00000 0.00006 0.00006 2.04814 R16 2.05068 0.00016 0.00000 0.00237 0.00237 2.05305 R17 4.51725 -0.00050 0.00000 -0.06276 -0.06295 4.45429 R18 2.04738 -0.00008 0.00000 0.00209 0.00209 2.04947 R19 2.69414 -0.00005 0.00000 -0.00063 -0.00063 2.69350 R20 2.69261 -0.00016 0.00000 -0.00269 -0.00269 2.68992 A1 2.06060 -0.00012 0.00000 -0.00258 -0.00268 2.05792 A2 2.08302 0.00020 0.00000 0.01417 0.01411 2.09714 A3 2.12425 -0.00007 0.00000 -0.01046 -0.01033 2.11392 A4 2.05875 0.00000 0.00000 0.00078 0.00055 2.05930 A5 2.08999 0.00001 0.00000 -0.00036 -0.00037 2.08962 A6 2.12147 -0.00002 0.00000 -0.00232 -0.00214 2.11932 A7 2.11800 0.00001 0.00000 0.00151 0.00146 2.11946 A8 2.04501 0.00002 0.00000 -0.00100 -0.00097 2.04404 A9 2.12002 -0.00003 0.00000 -0.00048 -0.00046 2.11957 A10 2.10521 0.00002 0.00000 -0.00057 -0.00057 2.10464 A11 2.12252 -0.00005 0.00000 0.00031 0.00031 2.12284 A12 2.05544 0.00002 0.00000 0.00026 0.00027 2.05570 A13 2.10495 0.00006 0.00000 -0.00001 -0.00011 2.10483 A14 2.05567 0.00001 0.00000 -0.00010 -0.00006 2.05561 A15 2.12252 -0.00006 0.00000 0.00016 0.00021 2.12273 A16 2.11733 0.00004 0.00000 0.00277 0.00256 2.11989 A17 2.04558 0.00003 0.00000 -0.00139 -0.00128 2.04430 A18 2.12019 -0.00006 0.00000 -0.00143 -0.00132 2.11886 A19 2.15596 -0.00003 0.00000 0.00955 0.00881 2.16477 A20 1.59953 -0.00042 0.00000 -0.01197 -0.01218 1.58735 A21 2.11887 0.00021 0.00000 -0.00054 -0.00044 2.11842 A22 1.47406 -0.00004 0.00000 -0.03827 -0.03769 1.43637 A23 1.95104 -0.00008 0.00000 0.00196 0.00207 1.95311 A24 1.96270 0.00020 0.00000 0.02193 0.02184 1.98453 A25 2.16446 0.00020 0.00000 0.01061 0.01013 2.17459 A26 1.58574 0.00003 0.00000 0.01337 0.01340 1.59914 A27 2.12029 -0.00019 0.00000 -0.00950 -0.00949 2.11080 A28 1.42809 0.00017 0.00000 0.02737 0.02705 1.45514 A29 1.95219 -0.00005 0.00000 -0.00823 -0.00808 1.94411 A30 1.99223 -0.00001 0.00000 -0.01595 -0.01586 1.97637 A31 1.27441 0.00026 0.00000 0.00780 0.00753 1.28194 A32 1.88317 -0.00025 0.00000 -0.01021 -0.01012 1.87305 A33 1.96314 0.00010 0.00000 0.01343 0.01337 1.97651 A34 1.89815 -0.00021 0.00000 -0.03248 -0.03245 1.86570 A35 1.97275 -0.00014 0.00000 0.00319 0.00303 1.97578 A36 2.23738 0.00024 0.00000 0.01428 0.01402 2.25140 D1 0.03201 -0.00022 0.00000 -0.03492 -0.03501 -0.00300 D2 -2.93992 -0.00015 0.00000 -0.02232 -0.02251 -2.96242 D3 2.98971 -0.00018 0.00000 -0.02934 -0.02943 2.96028 D4 0.01779 -0.00011 0.00000 -0.01675 -0.01693 0.00086 D5 -0.05799 0.00028 0.00000 0.04125 0.04134 -0.01665 D6 3.09726 0.00028 0.00000 0.04501 0.04501 -3.14091 D7 -3.01112 0.00020 0.00000 0.03279 0.03298 -2.97814 D8 0.14414 0.00020 0.00000 0.03654 0.03665 0.18079 D9 0.65179 -0.00010 0.00000 -0.01872 -0.01889 0.63290 D10 -0.82199 0.00022 0.00000 0.03548 0.03523 -0.78676 D11 -2.87667 0.00020 0.00000 0.01728 0.01725 -2.85941 D12 -2.68063 -0.00006 0.00000 -0.01195 -0.01218 -2.69281 D13 2.12878 0.00026 0.00000 0.04226 0.04194 2.17071 D14 0.07410 0.00024 0.00000 0.02405 0.02396 0.09806 D15 0.01332 0.00005 0.00000 0.00870 0.00882 0.02214 D16 3.13651 0.00008 0.00000 0.01058 0.01062 -3.13606 D17 2.98202 -0.00002 0.00000 -0.00393 -0.00372 2.97830 D18 -0.17798 0.00001 0.00000 -0.00205 -0.00192 -0.17990 D19 -0.62997 -0.00013 0.00000 -0.02461 -0.02473 -0.65470 D20 0.77860 0.00007 0.00000 0.01661 0.01650 0.79511 D21 2.86022 0.00001 0.00000 0.00312 0.00313 2.86335 D22 2.68755 -0.00006 0.00000 -0.01187 -0.01207 2.67548 D23 -2.18706 0.00014 0.00000 0.02935 0.02917 -2.15789 D24 -0.10545 0.00008 0.00000 0.01586 0.01579 -0.08965 D25 -0.03514 0.00008 0.00000 0.01321 0.01323 -0.02190 D26 3.11253 0.00009 0.00000 0.01221 0.01217 3.12470 D27 3.12565 0.00005 0.00000 0.01125 0.01136 3.13701 D28 -0.00987 0.00006 0.00000 0.01025 0.01030 0.00043 D29 0.00955 -0.00003 0.00000 -0.00787 -0.00794 0.00161 D30 -3.12249 -0.00007 0.00000 -0.01360 -0.01364 -3.13613 D31 -3.13788 -0.00004 0.00000 -0.00691 -0.00692 3.13838 D32 0.01326 -0.00008 0.00000 -0.01264 -0.01262 0.00064 D33 0.03798 -0.00015 0.00000 -0.02005 -0.02007 0.01791 D34 -3.11786 -0.00015 0.00000 -0.02397 -0.02390 3.14142 D35 -3.11353 -0.00011 0.00000 -0.01410 -0.01415 -3.12768 D36 0.01381 -0.00011 0.00000 -0.01801 -0.01798 -0.00416 D37 0.89351 -0.00025 0.00000 -0.01871 -0.01859 0.87492 D38 2.72182 -0.00036 0.00000 -0.04931 -0.04921 2.67260 D39 -0.99914 -0.00017 0.00000 -0.02235 -0.02216 -1.02129 D40 -1.26250 -0.00026 0.00000 -0.03061 -0.03090 -1.29339 D41 0.56581 -0.00037 0.00000 -0.06122 -0.06152 0.50429 D42 3.12804 -0.00018 0.00000 -0.03425 -0.03446 3.09358 D43 3.07801 -0.00017 0.00000 -0.01845 -0.01848 3.05953 D44 -1.37687 -0.00028 0.00000 -0.04906 -0.04910 -1.42597 D45 1.18536 -0.00009 0.00000 -0.02210 -0.02204 1.16331 D46 -0.88511 -0.00017 0.00000 0.00648 0.00646 -0.87866 D47 -2.69380 -0.00002 0.00000 0.00785 0.00786 -2.68594 D48 0.99519 0.00005 0.00000 0.02341 0.02329 1.01848 D49 1.28376 0.00001 0.00000 0.01286 0.01308 1.29685 D50 -0.52492 0.00017 0.00000 0.01422 0.01449 -0.51043 D51 -3.11911 0.00024 0.00000 0.02979 0.02992 -3.08919 D52 -3.07353 0.00003 0.00000 0.01525 0.01522 -3.05831 D53 1.40097 0.00019 0.00000 0.01662 0.01663 1.41760 D54 -1.19322 0.00026 0.00000 0.03218 0.03206 -1.16116 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.144883 0.001800 NO RMS Displacement 0.033844 0.001200 NO Predicted change in Energy=-1.586631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805129 0.743766 -0.421026 2 6 0 -0.791334 -0.715425 -0.462650 3 6 0 -1.965665 -1.425153 0.030363 4 6 0 -3.051292 -0.759810 0.490508 5 6 0 -3.065927 0.688291 0.531119 6 6 0 -1.995106 1.400404 0.107932 7 6 0 0.346783 1.453152 -0.670395 8 6 0 0.376768 -1.377394 -0.750833 9 1 0 -1.937978 -2.514251 -0.002404 10 1 0 -3.936509 -1.286793 0.845163 11 1 0 -3.961222 1.176491 0.914831 12 1 0 -1.992034 2.490116 0.132532 13 1 0 1.095488 1.159007 -1.398631 14 1 0 1.115399 -1.039505 -1.472341 15 16 0 1.596684 -0.007898 0.729793 16 8 0 2.943873 0.008038 0.264578 17 8 0 1.111367 -0.056092 2.067083 18 1 0 0.484044 -2.436054 -0.541216 19 1 0 0.435591 2.498663 -0.398907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500961 1.458022 0.000000 4 C 2.852523 2.453139 1.353883 0.000000 5 C 2.453746 2.851626 2.434744 1.448745 0.000000 6 C 1.458429 2.500272 2.826774 2.434834 1.353828 7 C 1.375614 2.457884 3.758073 4.218034 3.698005 8 C 2.450505 1.373214 2.469724 3.697828 4.214571 9 H 3.474661 2.182292 1.089943 2.135531 3.437033 10 H 3.941059 3.453833 2.137117 1.089542 2.181168 11 H 3.454372 3.940176 3.396039 2.181120 1.089553 12 H 2.182867 3.474394 3.916691 3.436888 2.135110 13 H 2.177264 2.819512 4.253300 4.944339 4.611169 14 H 2.823782 2.181773 3.449608 4.614360 4.947991 15 S 2.767325 2.761366 3.897196 4.714478 4.718484 16 O 3.881542 3.873504 5.119810 6.048358 6.054047 17 O 3.240898 3.233349 3.935821 4.506500 4.512547 18 H 3.433317 2.143205 2.711032 4.046337 4.849096 19 H 2.149311 3.440896 4.620241 4.854591 4.050065 6 7 8 9 10 6 C 0.000000 7 C 2.468404 0.000000 8 C 3.752256 2.831848 0.000000 9 H 3.916626 4.626731 2.685263 0.000000 10 H 3.396113 5.305733 4.599975 2.493822 0.000000 11 H 2.137015 4.598737 5.302350 4.307715 2.464393 12 H 1.089995 2.681426 4.620519 5.006478 4.307421 13 H 3.446705 1.085085 2.714688 4.964292 6.028063 14 H 4.257424 2.728961 1.086425 3.695768 5.563609 15 S 3.907810 2.378539 2.357110 4.394514 5.680238 16 O 5.133881 3.115672 3.088772 5.501426 7.025192 17 O 3.950927 3.218104 3.197832 4.429880 5.337488 18 H 4.613673 3.893771 1.084531 2.482463 4.773273 19 H 2.715022 1.083829 3.892445 5.560607 5.915458 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.560820 3.694469 0.000000 14 H 6.031692 4.968901 2.199837 0.000000 15 S 5.685713 4.413127 2.478518 2.478960 0.000000 16 O 7.033381 5.526421 2.739986 2.730852 1.425341 17 O 5.345849 4.456093 3.672586 3.673505 1.423447 18 H 5.910240 5.554462 3.746129 1.793307 2.957933 19 H 4.775564 2.485128 1.797105 3.759392 2.984116 16 17 18 19 16 O 0.000000 17 O 2.571228 0.000000 18 H 3.560006 3.586221 0.000000 19 H 3.596513 3.614492 4.937006 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 -0.656765 0.738873 -0.639471 2 6 0 -0.650530 -0.720885 -0.654566 3 6 0 -1.793883 -1.416055 -0.075506 4 6 0 -2.846149 -0.737411 0.439449 5 6 0 -2.853325 0.711245 0.453795 6 6 0 -1.808872 1.410557 -0.049127 7 6 0 0.479548 1.438301 -0.973995 8 6 0 0.494883 -1.393355 -1.003178 9 1 0 -1.771980 -2.505687 -0.089563 10 1 0 -3.709058 -1.253735 0.858853 11 1 0 -3.721044 1.210503 0.883830 12 1 0 -1.800590 2.500513 -0.045165 13 1 0 1.179938 1.127366 -1.742228 14 1 0 1.187770 -1.072200 -1.775891 15 16 0 1.810176 -0.002303 0.371938 16 8 0 3.125459 -0.001071 -0.177269 17 8 0 1.409834 -0.023594 1.737761 18 1 0 0.611576 -2.448440 -0.780946 19 1 0 0.588787 2.488232 -0.728240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045946 0.7023966 0.6553797 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 337.7735474645 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999426 -0.033386 -0.000821 -0.005658 Ang= -3.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.403960068468E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-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 0.000560243 0.001967119 -0.000153601 2 6 -0.000687841 0.001325073 0.000153223 3 6 0.001141280 -0.000325585 -0.000457638 4 6 -0.000718305 0.000803681 0.000465552 5 6 -0.000815670 -0.000832823 0.000229113 6 6 0.001024805 0.000344541 -0.000352086 7 6 -0.001435880 -0.002156682 0.000333737 8 6 0.000928410 -0.001717086 -0.000785559 9 1 0.000067905 -0.000002592 0.000026409 10 1 -0.000067177 0.000053511 -0.000042899 11 1 -0.000080615 -0.000061220 -0.000083555 12 1 0.000155823 -0.000015515 0.000119471 13 1 0.000198331 0.000150322 -0.000272420 14 1 -0.000393494 0.000561354 0.000277613 15 16 -0.000287100 0.000163160 -0.000229888 16 8 0.000125618 0.000073233 0.000269002 17 8 0.000340836 -0.000013294 0.000373590 18 1 0.000166713 -0.000111103 0.000146083 19 1 -0.000223881 -0.000206094 -0.000016144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156682 RMS 0.000660031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006528 RMS 0.000331133 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 12 13 14 15 16 17 18 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 --- -0.05929 0.00537 0.00637 0.00712 0.00837 Eigenvalues --- 0.01203 0.01292 0.01409 0.01909 0.02245 Eigenvalues --- 0.02361 0.02619 0.02752 0.02856 0.02971 Eigenvalues --- 0.03309 0.03611 0.03684 0.03851 0.04541 Eigenvalues --- 0.04721 0.05137 0.05219 0.06108 0.10236 Eigenvalues --- 0.10468 0.10905 0.11066 0.11426 0.11638 Eigenvalues --- 0.14992 0.15359 0.16163 0.25752 0.25779 Eigenvalues --- 0.26220 0.26316 0.27061 0.27134 0.27697 Eigenvalues --- 0.28123 0.32173 0.38457 0.40660 0.47783 Eigenvalues --- 0.50015 0.51310 0.52182 0.53561 0.54305 Eigenvalues --- 0.71245 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D12 D19 1 -0.59979 -0.57854 0.23138 0.17630 -0.17372 A31 D22 A22 D10 R3 1 0.16327 -0.15175 0.11086 0.09539 0.09287 RFO step: Lambda0=1.082095616D-07 Lambda=-7.65339512D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00746786 RMS(Int)= 0.00003441 Iteration 2 RMS(Cart)= 0.00003820 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00019 0.00000 0.00023 0.00024 2.75895 R2 2.75603 -0.00035 0.00000 -0.00206 -0.00207 2.75396 R3 2.59953 -0.00201 0.00000 -0.00228 -0.00228 2.59725 R4 2.75526 -0.00039 0.00000 -0.00135 -0.00135 2.75391 R5 2.59500 0.00109 0.00000 0.00119 0.00119 2.59619 R6 2.55847 0.00101 0.00000 0.00197 0.00197 2.56044 R7 2.05969 0.00000 0.00000 -0.00008 -0.00008 2.05961 R8 2.73773 -0.00040 0.00000 -0.00143 -0.00143 2.73630 R9 2.05894 0.00001 0.00000 -0.00002 -0.00002 2.05892 R10 2.55836 0.00100 0.00000 0.00210 0.00209 2.56046 R11 2.05896 0.00001 0.00000 -0.00004 -0.00004 2.05892 R12 2.05979 -0.00001 0.00000 -0.00017 -0.00017 2.05962 R13 2.05051 0.00028 0.00000 0.00141 0.00141 2.05192 R14 4.49479 0.00003 0.00000 -0.01961 -0.01960 4.47518 R15 2.04814 -0.00022 0.00000 0.00042 0.00042 2.04855 R16 2.05305 -0.00028 0.00000 -0.00103 -0.00103 2.05202 R17 4.45429 0.00019 0.00000 0.02268 0.02266 4.47696 R18 2.04947 0.00015 0.00000 -0.00102 -0.00102 2.04845 R19 2.69350 0.00003 0.00000 0.00075 0.00075 2.69426 R20 2.68992 0.00024 0.00000 0.00087 0.00087 2.69079 A1 2.05792 0.00020 0.00000 0.00099 0.00098 2.05890 A2 2.09714 -0.00039 0.00000 -0.00543 -0.00542 2.09172 A3 2.11392 0.00019 0.00000 0.00414 0.00413 2.11805 A4 2.05930 0.00008 0.00000 -0.00016 -0.00017 2.05913 A5 2.08962 0.00009 0.00000 0.00157 0.00157 2.09120 A6 2.11932 -0.00016 0.00000 -0.00074 -0.00074 2.11859 A7 2.11946 -0.00001 0.00000 -0.00034 -0.00035 2.11911 A8 2.04404 -0.00005 0.00000 0.00039 0.00039 2.04443 A9 2.11957 0.00006 0.00000 -0.00006 -0.00006 2.11951 A10 2.10464 -0.00008 0.00000 0.00007 0.00007 2.10470 A11 2.12284 0.00011 0.00000 -0.00003 -0.00003 2.12280 A12 2.05570 -0.00003 0.00000 -0.00004 -0.00004 2.05567 A13 2.10483 -0.00013 0.00000 -0.00007 -0.00008 2.10475 A14 2.05561 -0.00001 0.00000 0.00003 0.00003 2.05565 A15 2.12273 0.00014 0.00000 0.00004 0.00005 2.12278 A16 2.11989 -0.00006 0.00000 -0.00070 -0.00071 2.11918 A17 2.04430 -0.00007 0.00000 0.00017 0.00018 2.04448 A18 2.11886 0.00013 0.00000 0.00054 0.00054 2.11940 A19 2.16477 0.00043 0.00000 0.00242 0.00235 2.16712 A20 1.58735 0.00075 0.00000 0.00669 0.00667 1.59402 A21 2.11842 -0.00056 0.00000 -0.00337 -0.00337 2.11505 A22 1.43637 -0.00011 0.00000 0.00944 0.00945 1.44582 A23 1.95311 0.00004 0.00000 -0.00212 -0.00211 1.95100 A24 1.98453 -0.00027 0.00000 -0.00627 -0.00628 1.97825 A25 2.17459 -0.00055 0.00000 -0.00764 -0.00772 2.16687 A26 1.59914 -0.00016 0.00000 -0.00537 -0.00538 1.59376 A27 2.11080 0.00041 0.00000 0.00451 0.00450 2.11530 A28 1.45514 -0.00007 0.00000 -0.01052 -0.01058 1.44455 A29 1.94411 0.00020 0.00000 0.00730 0.00730 1.95141 A30 1.97637 -0.00012 0.00000 0.00207 0.00208 1.97845 A31 1.28194 -0.00041 0.00000 -0.00296 -0.00298 1.27896 A32 1.87305 0.00018 0.00000 -0.00521 -0.00519 1.86786 A33 1.97651 0.00021 0.00000 0.00807 0.00807 1.98458 A34 1.86570 -0.00001 0.00000 0.00220 0.00219 1.86789 A35 1.97578 0.00046 0.00000 0.00734 0.00733 1.98312 A36 2.25140 -0.00040 0.00000 -0.00713 -0.00713 2.24427 D1 -0.00300 0.00003 0.00000 0.00348 0.00348 0.00048 D2 -2.96242 0.00000 0.00000 -0.00050 -0.00052 -2.96294 D3 2.96028 0.00004 0.00000 0.00204 0.00203 2.96231 D4 0.00086 0.00001 0.00000 -0.00194 -0.00196 -0.00110 D5 -0.01665 -0.00010 0.00000 -0.00983 -0.00983 -0.02648 D6 -3.14091 -0.00009 0.00000 -0.01056 -0.01056 3.13171 D7 -2.97814 -0.00005 0.00000 -0.00734 -0.00733 -2.98546 D8 0.18079 -0.00004 0.00000 -0.00807 -0.00806 0.17273 D9 0.63290 0.00020 0.00000 0.00955 0.00956 0.64246 D10 -0.78676 -0.00014 0.00000 -0.00621 -0.00624 -0.79300 D11 -2.85941 -0.00014 0.00000 -0.00206 -0.00206 -2.86148 D12 -2.69281 0.00020 0.00000 0.00769 0.00769 -2.68512 D13 2.17071 -0.00014 0.00000 -0.00807 -0.00811 2.16260 D14 0.09806 -0.00014 0.00000 -0.00392 -0.00393 0.09413 D15 0.02214 0.00003 0.00000 0.00368 0.00369 0.02584 D16 -3.13606 0.00000 0.00000 0.00295 0.00296 -3.13310 D17 2.97830 0.00009 0.00000 0.00799 0.00801 2.98631 D18 -0.17990 0.00006 0.00000 0.00726 0.00727 -0.17263 D19 -0.65470 0.00024 0.00000 0.01493 0.01490 -0.63980 D20 0.79511 0.00008 0.00000 -0.00115 -0.00115 0.79396 D21 2.86335 -0.00003 0.00000 -0.00076 -0.00076 2.86259 D22 2.67548 0.00018 0.00000 0.01073 0.01070 2.68618 D23 -2.15789 0.00002 0.00000 -0.00535 -0.00535 -2.16324 D24 -0.08965 -0.00009 0.00000 -0.00495 -0.00496 -0.09461 D25 -0.02190 -0.00003 0.00000 -0.00494 -0.00494 -0.02685 D26 3.12470 -0.00007 0.00000 -0.00484 -0.00484 3.11986 D27 3.13701 0.00001 0.00000 -0.00418 -0.00418 3.13284 D28 0.00043 -0.00004 0.00000 -0.00408 -0.00408 -0.00364 D29 0.00161 -0.00004 0.00000 -0.00142 -0.00143 0.00018 D30 -3.13613 -0.00003 0.00000 -0.00026 -0.00027 -3.13640 D31 3.13838 0.00000 0.00000 -0.00153 -0.00153 3.13686 D32 0.00064 0.00001 0.00000 -0.00036 -0.00036 0.00027 D33 0.01791 0.00010 0.00000 0.00892 0.00892 0.02683 D34 3.14142 0.00009 0.00000 0.00968 0.00969 -3.13208 D35 -3.12768 0.00009 0.00000 0.00772 0.00771 -3.11997 D36 -0.00416 0.00008 0.00000 0.00848 0.00848 0.00431 D37 0.87492 0.00050 0.00000 0.00447 0.00450 0.87942 D38 2.67260 0.00035 0.00000 0.00730 0.00733 2.67993 D39 -1.02129 0.00018 0.00000 -0.00120 -0.00117 -1.02247 D40 -1.29339 0.00018 0.00000 0.00373 0.00370 -1.28969 D41 0.50429 0.00002 0.00000 0.00656 0.00653 0.51082 D42 3.09358 -0.00015 0.00000 -0.00195 -0.00197 3.09161 D43 3.05953 0.00019 0.00000 0.00223 0.00223 3.06176 D44 -1.42597 0.00003 0.00000 0.00506 0.00506 -1.42091 D45 1.16331 -0.00014 0.00000 -0.00345 -0.00344 1.15987 D46 -0.87866 0.00039 0.00000 -0.00152 -0.00154 -0.88019 D47 -2.68594 0.00029 0.00000 0.00528 0.00526 -2.68067 D48 1.01848 0.00039 0.00000 0.00509 0.00507 1.02355 D49 1.29685 -0.00014 0.00000 -0.00809 -0.00807 1.28878 D50 -0.51043 -0.00024 0.00000 -0.00129 -0.00127 -0.51170 D51 -3.08919 -0.00014 0.00000 -0.00148 -0.00146 -3.09066 D52 -3.05831 0.00004 0.00000 -0.00443 -0.00443 -3.06274 D53 1.41760 -0.00005 0.00000 0.00237 0.00237 1.41997 D54 -1.16116 0.00005 0.00000 0.00218 0.00217 -1.15899 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.031904 0.001800 NO RMS Displacement 0.007469 0.001200 NO Predicted change in Energy=-3.834791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805678 0.741795 -0.418778 2 6 0 -0.792916 -0.717502 -0.461381 3 6 0 -1.967591 -1.426144 0.030261 4 6 0 -3.055183 -0.759190 0.486491 5 6 0 -3.067745 0.688114 0.529166 6 6 0 -1.992224 1.399617 0.113391 7 6 0 0.349024 1.443562 -0.670143 8 6 0 0.373304 -1.382196 -0.753886 9 1 0 -1.940108 -2.515267 -0.000346 10 1 0 -3.942898 -1.285272 0.836176 11 1 0 -3.964183 1.177178 0.909031 12 1 0 -1.983537 2.488946 0.147734 13 1 0 1.092645 1.150970 -1.405291 14 1 0 1.111361 -1.032368 -1.469451 15 16 0 1.597314 -0.000683 0.731332 16 8 0 2.943878 0.024921 0.263529 17 8 0 1.124158 -0.045937 2.073564 18 1 0 0.483770 -2.440348 -0.546171 19 1 0 0.440411 2.489355 -0.399725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459975 0.000000 3 C 2.500327 1.457307 0.000000 4 C 2.851795 2.453171 1.354928 0.000000 5 C 2.453248 2.851629 2.435022 1.447987 0.000000 6 C 1.457335 2.500180 2.827091 2.435063 1.354936 7 C 1.374408 2.453122 3.753995 4.216460 3.699101 8 C 2.452271 1.373844 2.469131 3.698810 4.215830 9 H 3.474258 2.181871 1.089899 2.136400 3.437091 10 H 3.940312 3.453752 2.138033 1.089533 2.180459 11 H 3.453808 3.940149 3.396454 2.180446 1.089533 12 H 2.181931 3.474178 3.916884 3.437087 2.136351 13 H 2.178133 2.817356 4.250573 4.942876 4.611421 14 H 2.815423 2.177525 3.447338 4.610902 4.941605 15 S 2.765573 2.765789 3.902817 4.720276 4.719967 16 O 3.877966 3.878185 5.126649 6.054195 6.053925 17 O 3.249086 3.248402 3.954613 4.527076 4.527257 18 H 3.435832 2.146000 2.714784 4.051773 4.853543 19 H 2.146408 3.436398 4.616762 4.853617 4.051477 6 7 8 9 10 6 C 0.000000 7 C 2.469271 0.000000 8 C 3.753183 2.827103 0.000000 9 H 3.916883 4.621805 2.683943 0.000000 10 H 3.396495 5.304349 4.600793 2.494759 0.000000 11 H 2.138023 4.600924 5.303724 4.307899 2.463620 12 H 1.089905 2.683764 4.620969 5.006592 4.307873 13 H 3.447411 1.085830 2.712694 4.961125 6.026288 14 H 4.248786 2.711141 1.085882 3.697124 5.561062 15 S 3.902240 2.368165 2.369103 4.401345 5.688155 16 O 5.126153 3.101219 3.102090 5.511398 7.033649 17 O 3.955217 3.216733 3.216185 4.448417 5.361170 18 H 4.616374 3.888224 1.083990 2.485703 4.779171 19 H 2.714504 1.084048 3.888295 5.556313 5.915121 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.561320 3.696615 0.000000 14 H 6.024983 4.959167 2.184361 0.000000 15 S 5.687634 4.400152 2.479144 2.478703 0.000000 16 O 7.033184 5.510377 2.734961 2.734812 1.425739 17 O 5.361284 4.448846 3.679133 3.677794 1.423907 18 H 5.915099 5.555812 3.742511 1.796865 2.970515 19 H 4.778608 2.485002 1.796621 3.741259 2.969513 16 17 18 19 16 O 0.000000 17 O 2.567611 0.000000 18 H 3.575654 3.606427 0.000000 19 H 3.575009 3.607268 4.932069 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 -0.655870 0.730091 -0.645082 2 6 0 -0.656094 -0.729884 -0.645158 3 6 0 -1.801798 -1.413437 -0.058760 4 6 0 -2.853226 -0.723838 0.445998 5 6 0 -2.852883 0.724149 0.446488 6 6 0 -1.801246 1.413654 -0.057986 7 6 0 0.485247 1.413947 -0.990320 8 6 0 0.484304 -1.413156 -0.991684 9 1 0 -1.783968 -2.503191 -0.058777 10 1 0 -3.720382 -1.231601 0.867066 11 1 0 -3.719693 1.232018 0.868141 12 1 0 -1.782740 2.503400 -0.056558 13 1 0 1.178176 1.093472 -1.762442 14 1 0 1.177437 -1.090889 -1.762949 15 16 0 1.810601 0.000082 0.370792 16 8 0 3.124577 0.000080 -0.182559 17 8 0 1.424100 -0.001860 1.741239 18 1 0 0.600428 -2.465752 -0.760184 19 1 0 0.601100 2.466317 -0.757391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045299 0.7010784 0.6546341 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 337.7025288082 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006007 -0.000641 0.001161 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400217866263E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188481 0.000185125 0.000051673 2 6 -0.000156687 0.000174934 -0.000040540 3 6 -0.000122493 -0.000002805 0.000031134 4 6 0.000055225 -0.000059103 -0.000036766 5 6 0.000051164 0.000062447 -0.000026651 6 6 -0.000071372 -0.000005862 0.000052840 7 6 -0.000333092 -0.000098882 -0.000008449 8 6 0.000149234 -0.000149812 -0.000083372 9 1 -0.000009152 0.000000345 -0.000003165 10 1 0.000009576 -0.000004540 0.000012879 11 1 0.000008289 0.000003944 0.000010475 12 1 -0.000019313 -0.000001271 -0.000036568 13 1 0.000015069 -0.000016823 -0.000008667 14 1 0.000018242 -0.000049201 -0.000032069 15 16 0.000221976 -0.000039487 0.000159893 16 8 0.000005800 0.000010539 0.000005465 17 8 -0.000045582 0.000024433 -0.000018920 18 1 0.000031148 -0.000012390 -0.000017516 19 1 0.000003486 -0.000021594 -0.000011676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333092 RMS 0.000086759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269272 RMS 0.000045486 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05663 0.00368 0.00671 0.00819 0.01102 Eigenvalues --- 0.01214 0.01272 0.01527 0.01936 0.02126 Eigenvalues --- 0.02367 0.02636 0.02738 0.02754 0.02973 Eigenvalues --- 0.03320 0.03488 0.03689 0.03878 0.04648 Eigenvalues --- 0.04716 0.05136 0.05242 0.06141 0.10227 Eigenvalues --- 0.10495 0.10905 0.11122 0.11424 0.11686 Eigenvalues --- 0.15000 0.15358 0.16181 0.25753 0.25782 Eigenvalues --- 0.26234 0.26318 0.27070 0.27167 0.27698 Eigenvalues --- 0.28123 0.32380 0.38948 0.40849 0.47919 Eigenvalues --- 0.50019 0.51311 0.52337 0.53597 0.54310 Eigenvalues --- 0.71332 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.59537 -0.58150 0.22362 -0.19523 0.17104 D22 A31 A22 A28 R5 1 -0.16732 0.15868 0.10661 0.10251 0.09151 RFO step: Lambda0=5.024204714D-07 Lambda=-1.61271308D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085356 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75895 0.00001 0.00000 -0.00031 -0.00031 2.75864 R2 2.75396 0.00003 0.00000 -0.00001 -0.00001 2.75395 R3 2.59725 -0.00023 0.00000 -0.00055 -0.00055 2.59671 R4 2.75391 0.00007 0.00000 0.00001 0.00001 2.75393 R5 2.59619 0.00027 0.00000 0.00121 0.00121 2.59739 R6 2.56044 -0.00007 0.00000 -0.00002 -0.00002 2.56042 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73630 0.00004 0.00000 0.00001 0.00001 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56046 -0.00007 0.00000 -0.00005 -0.00005 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R13 2.05192 0.00002 0.00000 0.00014 0.00014 2.05206 R14 4.47518 0.00014 0.00000 0.00096 0.00096 4.47615 R15 2.04855 -0.00002 0.00000 -0.00010 -0.00010 2.04845 R16 2.05202 0.00002 0.00000 -0.00005 -0.00005 2.05197 R17 4.47696 0.00012 0.00000 -0.00264 -0.00264 4.47432 R18 2.04845 0.00001 0.00000 0.00012 0.00012 2.04857 R19 2.69426 0.00000 0.00000 -0.00004 -0.00004 2.69422 R20 2.69079 0.00000 0.00000 0.00001 0.00001 2.69080 A1 2.05890 0.00001 0.00000 0.00021 0.00021 2.05911 A2 2.09172 -0.00001 0.00000 -0.00051 -0.00051 2.09120 A3 2.11805 0.00001 0.00000 0.00047 0.00047 2.11852 A4 2.05913 -0.00002 0.00000 -0.00003 -0.00003 2.05909 A5 2.09120 0.00000 0.00000 0.00031 0.00031 2.09151 A6 2.11859 0.00002 0.00000 -0.00036 -0.00036 2.11823 A7 2.11911 -0.00001 0.00000 -0.00006 -0.00006 2.11905 A8 2.04443 0.00001 0.00000 0.00009 0.00009 2.04452 A9 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11948 A10 2.10470 0.00001 0.00000 0.00006 0.00006 2.10477 A11 2.12280 -0.00001 0.00000 -0.00005 -0.00005 2.12276 A12 2.05567 0.00000 0.00000 -0.00002 -0.00002 2.05565 A13 2.10475 0.00001 0.00000 0.00000 0.00000 2.10475 A14 2.05565 0.00000 0.00000 0.00001 0.00001 2.05565 A15 2.12278 -0.00001 0.00000 -0.00001 -0.00001 2.12277 A16 2.11918 -0.00001 0.00000 -0.00013 -0.00013 2.11905 A17 2.04448 0.00001 0.00000 0.00001 0.00002 2.04449 A18 2.11940 0.00000 0.00000 0.00011 0.00011 2.11952 A19 2.16712 0.00003 0.00000 0.00011 0.00011 2.16723 A20 1.59402 0.00008 0.00000 0.00040 0.00040 1.59442 A21 2.11505 -0.00005 0.00000 -0.00001 -0.00001 2.11504 A22 1.44582 -0.00004 0.00000 -0.00008 -0.00008 1.44573 A23 1.95100 0.00001 0.00000 -0.00013 -0.00013 1.95087 A24 1.97825 -0.00003 0.00000 -0.00025 -0.00025 1.97800 A25 2.16687 -0.00001 0.00000 0.00039 0.00039 2.16726 A26 1.59376 -0.00003 0.00000 0.00083 0.00083 1.59459 A27 2.11530 0.00004 0.00000 -0.00039 -0.00039 2.11491 A28 1.44455 0.00003 0.00000 0.00174 0.00174 1.44629 A29 1.95141 -0.00003 0.00000 -0.00070 -0.00070 1.95070 A30 1.97845 0.00000 0.00000 -0.00038 -0.00038 1.97807 A31 1.27896 -0.00004 0.00000 0.00015 0.00015 1.27912 A32 1.86786 0.00005 0.00000 0.00058 0.00058 1.86844 A33 1.98458 -0.00006 0.00000 -0.00105 -0.00105 1.98353 A34 1.86789 -0.00001 0.00000 0.00123 0.00123 1.86912 A35 1.98312 0.00002 0.00000 -0.00101 -0.00101 1.98211 A36 2.24427 0.00001 0.00000 0.00015 0.00015 2.24441 D1 0.00048 -0.00001 0.00000 -0.00026 -0.00026 0.00022 D2 -2.96294 0.00000 0.00000 0.00029 0.00029 -2.96265 D3 2.96231 0.00001 0.00000 0.00082 0.00082 2.96313 D4 -0.00110 0.00001 0.00000 0.00137 0.00137 0.00027 D5 -0.02648 0.00001 0.00000 0.00126 0.00126 -0.02522 D6 3.13171 0.00002 0.00000 0.00165 0.00165 3.13336 D7 -2.98546 0.00000 0.00000 0.00028 0.00028 -2.98519 D8 0.17273 0.00001 0.00000 0.00066 0.00066 0.17339 D9 0.64246 0.00000 0.00000 0.00028 0.00028 0.64273 D10 -0.79300 -0.00001 0.00000 0.00011 0.00011 -0.79289 D11 -2.86148 -0.00002 0.00000 0.00014 0.00014 -2.86134 D12 -2.68512 0.00001 0.00000 0.00136 0.00136 -2.68377 D13 2.16260 0.00000 0.00000 0.00119 0.00119 2.16380 D14 0.09413 0.00000 0.00000 0.00122 0.00122 0.09535 D15 0.02584 -0.00001 0.00000 -0.00078 -0.00078 0.02506 D16 -3.13310 0.00000 0.00000 -0.00068 -0.00068 -3.13378 D17 2.98631 -0.00001 0.00000 -0.00126 -0.00126 2.98504 D18 -0.17263 0.00000 0.00000 -0.00116 -0.00116 -0.17379 D19 -0.63980 -0.00002 0.00000 -0.00363 -0.00363 -0.64343 D20 0.79396 0.00000 0.00000 -0.00098 -0.00098 0.79298 D21 2.86259 0.00000 0.00000 -0.00100 -0.00100 2.86158 D22 2.68618 -0.00001 0.00000 -0.00310 -0.00310 2.68308 D23 -2.16324 0.00001 0.00000 -0.00046 -0.00046 -2.16369 D24 -0.09461 0.00000 0.00000 -0.00047 -0.00047 -0.09509 D25 -0.02685 0.00001 0.00000 0.00086 0.00086 -0.02599 D26 3.11986 0.00001 0.00000 0.00099 0.00099 3.12085 D27 3.13284 0.00000 0.00000 0.00075 0.00075 3.13358 D28 -0.00364 0.00001 0.00000 0.00088 0.00088 -0.00276 D29 0.00018 0.00000 0.00000 0.00016 0.00016 0.00035 D30 -3.13640 0.00000 0.00000 0.00026 0.00026 -3.13615 D31 3.13686 0.00000 0.00000 0.00003 0.00003 3.13689 D32 0.00027 0.00000 0.00000 0.00012 0.00012 0.00040 D33 0.02683 -0.00001 0.00000 -0.00124 -0.00124 0.02559 D34 -3.13208 -0.00002 0.00000 -0.00165 -0.00165 -3.13372 D35 -3.11997 -0.00001 0.00000 -0.00134 -0.00134 -3.12130 D36 0.00431 -0.00002 0.00000 -0.00174 -0.00174 0.00257 D37 0.87942 0.00005 0.00000 0.00005 0.00005 0.87947 D38 2.67993 0.00003 0.00000 0.00127 0.00127 2.68120 D39 -1.02247 0.00003 0.00000 0.00093 0.00093 -1.02154 D40 -1.28969 0.00003 0.00000 -0.00001 -0.00001 -1.28970 D41 0.51082 0.00000 0.00000 0.00121 0.00121 0.51203 D42 3.09161 0.00001 0.00000 0.00087 0.00087 3.09248 D43 3.06176 0.00004 0.00000 0.00017 0.00017 3.06193 D44 -1.42091 0.00001 0.00000 0.00139 0.00139 -1.41952 D45 1.15987 0.00002 0.00000 0.00106 0.00106 1.16093 D46 -0.88019 0.00007 0.00000 0.00107 0.00107 -0.87912 D47 -2.68067 0.00002 0.00000 0.00070 0.00070 -2.67997 D48 1.02355 -0.00001 0.00000 0.00013 0.00013 1.02369 D49 1.28878 0.00006 0.00000 0.00125 0.00125 1.29003 D50 -0.51170 0.00002 0.00000 0.00088 0.00088 -0.51081 D51 -3.09066 -0.00002 0.00000 0.00031 0.00031 -3.09034 D52 -3.06274 0.00004 0.00000 0.00119 0.00119 -3.06155 D53 1.41997 0.00000 0.00000 0.00082 0.00082 1.42079 D54 -1.15899 -0.00004 0.00000 0.00025 0.00025 -1.15874 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003379 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-5.551054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805892 0.742253 -0.418216 2 6 0 -0.792881 -0.716863 -0.461281 3 6 0 -1.967688 -1.425812 0.029621 4 6 0 -3.055172 -0.759074 0.486389 5 6 0 -3.067945 0.688221 0.529434 6 6 0 -1.992778 1.399990 0.113288 7 6 0 0.348691 1.443559 -0.669837 8 6 0 0.374064 -1.381972 -0.752948 9 1 0 -1.940398 -2.514909 -0.001878 10 1 0 -3.942643 -1.285368 0.836379 11 1 0 -3.964229 1.177049 0.909970 12 1 0 -1.984717 2.489348 0.146438 13 1 0 1.091929 1.151087 -1.405528 14 1 0 1.111574 -1.034061 -1.469968 15 16 0 1.598174 -0.001332 0.730771 16 8 0 2.944960 0.025131 0.263714 17 8 0 1.124114 -0.046809 2.072680 18 1 0 0.484094 -2.440069 -0.544383 19 1 0 0.440546 2.489183 -0.399143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459809 0.000000 3 C 2.500167 1.457315 0.000000 4 C 2.851588 2.453125 1.354917 0.000000 5 C 2.453130 2.851613 2.435060 1.447991 0.000000 6 C 1.457330 2.500189 2.827152 2.435044 1.354909 7 C 1.374119 2.452367 3.753417 4.216009 3.698944 8 C 2.452891 1.374482 2.469441 3.699137 4.216353 9 H 3.474126 2.181930 1.089894 2.136372 3.437106 10 H 3.940110 3.453711 2.137997 1.089534 2.180451 11 H 3.453725 3.940137 3.396480 2.180453 1.089534 12 H 2.181926 3.474130 3.916939 3.437103 2.136381 13 H 2.177993 2.816619 4.249861 4.942318 4.611169 14 H 2.817472 2.178305 3.447331 4.611369 4.942898 15 S 2.766337 2.765884 3.903348 4.720966 4.721090 16 O 3.879199 3.879127 5.127782 6.055258 6.055190 17 O 3.248400 3.247276 3.954109 4.526596 4.527166 18 H 3.436155 2.146395 2.714670 4.051499 4.853480 19 H 2.146097 3.435685 4.616342 4.853389 4.051571 6 7 8 9 10 6 C 0.000000 7 C 2.469344 0.000000 8 C 3.753880 2.826867 0.000000 9 H 3.916943 4.621208 2.684099 0.000000 10 H 3.396466 5.303892 4.601005 2.494681 0.000000 11 H 2.137995 4.600879 5.304212 4.307890 2.463611 12 H 1.089892 2.684171 4.621673 5.006650 4.307896 13 H 3.447342 1.085902 2.712485 4.960319 6.025726 14 H 4.250682 2.713079 1.085855 3.696313 5.561250 15 S 3.903834 2.368675 2.367707 4.401856 5.688634 16 O 5.127779 3.102269 3.102104 5.512628 7.034517 17 O 3.955687 3.216190 3.213940 4.448207 5.360456 18 H 4.616652 3.888012 1.084056 2.485573 4.778686 19 H 2.714773 1.083994 3.887858 5.555866 5.914904 11 12 13 14 15 11 H 0.000000 12 H 2.494709 0.000000 13 H 5.561199 3.696660 0.000000 14 H 6.026349 4.961270 2.186186 0.000000 15 S 5.688675 4.402504 2.479542 2.479226 0.000000 16 O 7.034305 5.512516 2.736397 2.736576 1.425719 17 O 5.361059 4.450543 3.678848 3.677659 1.423910 18 H 5.914919 5.556205 3.742651 1.796468 2.968945 19 H 4.778861 2.485872 1.796556 3.743019 2.969759 16 17 18 19 16 O 0.000000 17 O 2.567687 0.000000 18 H 3.575765 3.603656 0.000000 19 H 3.575335 3.606720 4.931584 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 -0.656381 0.730740 -0.644134 2 6 0 -0.656011 -0.729069 -0.645375 3 6 0 -1.801759 -1.413517 -0.060089 4 6 0 -2.853254 -0.724623 0.445462 5 6 0 -2.853468 0.723367 0.447012 6 6 0 -1.802350 1.413633 -0.057430 7 6 0 0.484445 1.414581 -0.989216 8 6 0 0.485357 -1.412285 -0.991346 9 1 0 -1.783900 -2.503264 -0.061493 10 1 0 -3.720044 -1.233010 0.866532 11 1 0 -3.720239 1.230599 0.869513 12 1 0 -1.784825 2.503384 -0.056642 13 1 0 1.177087 1.094752 -1.761964 14 1 0 1.177804 -1.091433 -1.763778 15 16 0 1.811206 -0.000261 0.370398 16 8 0 3.125491 0.001210 -0.182167 17 8 0 1.423694 -0.003166 1.740561 18 1 0 0.601357 -2.464876 -0.759456 19 1 0 0.600497 2.466707 -0.755536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053358 0.7009296 0.6544300 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 337.6974958894 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 0.000009 -0.000101 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400195600594E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075179 -0.000087017 -0.000020138 2 6 0.000142258 -0.000143308 -0.000074992 3 6 -0.000003543 0.000009867 0.000014517 4 6 0.000013763 -0.000004161 0.000014924 5 6 0.000011851 0.000002895 0.000007185 6 6 -0.000000735 -0.000006099 0.000038246 7 6 0.000105633 0.000081092 -0.000015718 8 6 -0.000181614 0.000080247 0.000035357 9 1 -0.000000274 0.000000777 0.000005326 10 1 -0.000001306 -0.000002310 -0.000008231 11 1 -0.000005114 0.000002881 -0.000017879 12 1 -0.000002637 -0.000001048 0.000000768 13 1 -0.000006640 -0.000017213 0.000021387 14 1 -0.000010204 0.000037295 0.000006781 15 16 -0.000001628 -0.000004211 -0.000016403 16 8 0.000002603 -0.000004945 0.000016071 17 8 -0.000003068 0.000012934 -0.000003092 18 1 0.000001495 0.000021624 0.000004172 19 1 0.000014338 0.000020703 -0.000008282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181614 RMS 0.000046996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199327 RMS 0.000024895 Search for a saddle point. Step number 23 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 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05457 0.00401 0.00689 0.00826 0.00936 Eigenvalues --- 0.01215 0.01233 0.01585 0.01892 0.02147 Eigenvalues --- 0.02351 0.02636 0.02704 0.02753 0.02990 Eigenvalues --- 0.03286 0.03465 0.03699 0.03887 0.04650 Eigenvalues --- 0.04704 0.05137 0.05290 0.06129 0.10296 Eigenvalues --- 0.10519 0.10905 0.11150 0.11425 0.11726 Eigenvalues --- 0.15008 0.15366 0.16216 0.25753 0.25787 Eigenvalues --- 0.26252 0.26321 0.27080 0.27207 0.27700 Eigenvalues --- 0.28123 0.32538 0.39616 0.41197 0.48023 Eigenvalues --- 0.50020 0.51311 0.52567 0.53616 0.54325 Eigenvalues --- 0.71385 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D22 1 -0.58981 -0.58648 0.21621 -0.20726 -0.17345 D12 A31 A28 A22 R3 1 0.16451 0.15571 0.10499 0.10426 0.09145 RFO step: Lambda0=1.048781288D-09 Lambda=-3.89304718D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063455 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75864 0.00001 0.00000 0.00007 0.00007 2.75871 R2 2.75395 0.00001 0.00000 -0.00005 -0.00005 2.75391 R3 2.59671 0.00011 0.00000 0.00033 0.00033 2.59704 R4 2.75393 0.00000 0.00000 -0.00002 -0.00002 2.75390 R5 2.59739 -0.00020 0.00000 -0.00037 -0.00037 2.59702 R6 2.56042 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R8 2.73631 0.00000 0.00000 -0.00003 -0.00003 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 -0.00001 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 2.05206 -0.00001 0.00000 -0.00003 -0.00003 2.05203 R14 4.47615 -0.00002 0.00000 -0.00121 -0.00121 4.47494 R15 2.04845 0.00002 0.00000 0.00002 0.00002 2.04848 R16 2.05197 0.00000 0.00000 0.00006 0.00006 2.05203 R17 4.47432 0.00001 0.00000 0.00062 0.00062 4.47494 R18 2.04857 -0.00002 0.00000 -0.00009 -0.00009 2.04848 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69080 0.00000 0.00000 0.00004 0.00004 2.69084 A1 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05909 A2 2.09120 0.00000 0.00000 -0.00002 -0.00002 2.09119 A3 2.11852 0.00000 0.00000 -0.00004 -0.00004 2.11848 A4 2.05909 -0.00001 0.00000 0.00000 0.00000 2.05910 A5 2.09151 0.00000 0.00000 -0.00031 -0.00031 2.09120 A6 2.11823 0.00000 0.00000 0.00026 0.00026 2.11849 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12276 0.00000 0.00000 -0.00003 -0.00003 2.12273 A12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 A15 2.12277 0.00000 0.00000 -0.00004 -0.00004 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A17 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A18 2.11952 0.00000 0.00000 -0.00003 -0.00003 2.11948 A19 2.16723 -0.00003 0.00000 -0.00031 -0.00031 2.16691 A20 1.59442 -0.00003 0.00000 -0.00004 -0.00004 1.59439 A21 2.11504 0.00003 0.00000 0.00015 0.00015 2.11520 A22 1.44573 0.00001 0.00000 0.00041 0.00041 1.44615 A23 1.95087 0.00000 0.00000 0.00006 0.00006 1.95093 A24 1.97800 0.00000 0.00000 -0.00017 -0.00017 1.97784 A25 2.16726 0.00001 0.00000 -0.00026 -0.00026 2.16701 A26 1.59459 0.00003 0.00000 -0.00018 -0.00018 1.59442 A27 2.11491 -0.00002 0.00000 0.00025 0.00025 2.11516 A28 1.44629 -0.00002 0.00000 -0.00022 -0.00022 1.44607 A29 1.95070 0.00002 0.00000 0.00015 0.00015 1.95085 A30 1.97807 -0.00002 0.00000 -0.00010 -0.00010 1.97798 A31 1.27912 -0.00001 0.00000 -0.00009 -0.00009 1.27902 A32 1.86844 -0.00001 0.00000 0.00100 0.00100 1.86944 A33 1.98353 0.00001 0.00000 -0.00076 -0.00076 1.98277 A34 1.86912 0.00002 0.00000 0.00009 0.00009 1.86921 A35 1.98211 -0.00001 0.00000 0.00003 0.00003 1.98214 A36 2.24441 -0.00001 0.00000 -0.00019 -0.00019 2.24423 D1 0.00022 0.00000 0.00000 0.00002 0.00002 0.00025 D2 -2.96265 0.00001 0.00000 0.00029 0.00029 -2.96236 D3 2.96313 -0.00001 0.00000 -0.00043 -0.00043 2.96270 D4 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D5 -0.02522 0.00000 0.00000 -0.00036 -0.00036 -0.02558 D6 3.13336 0.00000 0.00000 -0.00024 -0.00024 3.13312 D7 -2.98519 0.00000 0.00000 0.00010 0.00010 -2.98509 D8 0.17339 0.00001 0.00000 0.00022 0.00022 0.17361 D9 0.64273 -0.00002 0.00000 0.00015 0.00015 0.64288 D10 -0.79289 -0.00001 0.00000 -0.00035 -0.00035 -0.79324 D11 -2.86134 0.00000 0.00000 -0.00018 -0.00018 -2.86152 D12 -2.68377 -0.00002 0.00000 -0.00033 -0.00033 -2.68409 D13 2.16380 -0.00001 0.00000 -0.00082 -0.00082 2.16298 D14 0.09535 -0.00001 0.00000 -0.00065 -0.00065 0.09470 D15 0.02506 0.00001 0.00000 0.00022 0.00022 0.02527 D16 -3.13378 0.00000 0.00000 0.00022 0.00022 -3.13356 D17 2.98504 0.00000 0.00000 -0.00011 -0.00011 2.98493 D18 -0.17379 0.00000 0.00000 -0.00011 -0.00011 -0.17390 D19 -0.64343 0.00000 0.00000 0.00051 0.00051 -0.64292 D20 0.79298 0.00000 0.00000 0.00014 0.00014 0.79312 D21 2.86158 -0.00001 0.00000 -0.00001 -0.00001 2.86157 D22 2.68308 0.00001 0.00000 0.00081 0.00081 2.68390 D23 -2.16369 0.00001 0.00000 0.00044 0.00044 -2.16325 D24 -0.09509 0.00000 0.00000 0.00029 0.00029 -0.09480 D25 -0.02599 0.00000 0.00000 -0.00014 -0.00014 -0.02613 D26 3.12085 -0.00001 0.00000 -0.00028 -0.00028 3.12057 D27 3.13358 0.00000 0.00000 -0.00014 -0.00014 3.13344 D28 -0.00276 -0.00001 0.00000 -0.00029 -0.00029 -0.00305 D29 0.00035 -0.00001 0.00000 -0.00021 -0.00021 0.00014 D30 -3.13615 -0.00001 0.00000 -0.00036 -0.00036 -3.13651 D31 3.13689 0.00000 0.00000 -0.00007 -0.00007 3.13682 D32 0.00040 0.00000 0.00000 -0.00022 -0.00022 0.00017 D33 0.02559 0.00001 0.00000 0.00046 0.00046 0.02605 D34 -3.13372 0.00000 0.00000 0.00033 0.00033 -3.13339 D35 -3.12130 0.00001 0.00000 0.00062 0.00062 -3.12068 D36 0.00257 0.00001 0.00000 0.00049 0.00049 0.00307 D37 0.87947 -0.00003 0.00000 0.00021 0.00021 0.87967 D38 2.68120 -0.00001 0.00000 0.00004 0.00004 2.68124 D39 -1.02154 -0.00002 0.00000 0.00008 0.00008 -1.02146 D40 -1.28970 -0.00001 0.00000 0.00054 0.00054 -1.28916 D41 0.51203 0.00001 0.00000 0.00038 0.00038 0.51241 D42 3.09248 0.00000 0.00000 0.00041 0.00041 3.09289 D43 3.06193 -0.00001 0.00000 0.00031 0.00031 3.06224 D44 -1.41952 0.00001 0.00000 0.00014 0.00014 -1.41938 D45 1.16093 0.00000 0.00000 0.00018 0.00018 1.16110 D46 -0.87912 -0.00004 0.00000 -0.00052 -0.00052 -0.87964 D47 -2.67997 -0.00002 0.00000 -0.00155 -0.00155 -2.68152 D48 1.02369 -0.00002 0.00000 -0.00140 -0.00140 1.02229 D49 1.29003 -0.00003 0.00000 -0.00074 -0.00074 1.28929 D50 -0.51081 -0.00001 0.00000 -0.00177 -0.00177 -0.51259 D51 -3.09034 -0.00002 0.00000 -0.00162 -0.00162 -3.09197 D52 -3.06155 -0.00002 0.00000 -0.00068 -0.00068 -3.06222 D53 1.42079 -0.00001 0.00000 -0.00171 -0.00171 1.41908 D54 -1.15874 -0.00001 0.00000 -0.00156 -0.00156 -1.16030 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003203 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.941300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805867 0.742053 -0.418486 2 6 0 -0.792995 -0.717097 -0.461640 3 6 0 -1.967655 -1.425973 0.029682 4 6 0 -3.054992 -0.759164 0.486681 5 6 0 -3.067668 0.688117 0.529713 6 6 0 -1.992466 1.399824 0.113548 7 6 0 0.348951 1.443333 -0.670058 8 6 0 0.373886 -1.381830 -0.753495 9 1 0 -1.940388 -2.515071 -0.001689 10 1 0 -3.942454 -1.285426 0.836745 11 1 0 -3.963958 1.177036 0.910114 12 1 0 -1.984258 2.489171 0.146993 13 1 0 1.091922 1.150620 -1.405900 14 1 0 1.111316 -1.033209 -1.470303 15 16 0 1.597652 -0.000940 0.730803 16 8 0 2.944934 0.024436 0.265127 17 8 0 1.122419 -0.045438 2.072350 18 1 0 0.484414 -2.439876 -0.545177 19 1 0 0.441012 2.488989 -0.399505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851586 2.453103 1.354911 0.000000 5 C 2.453107 2.851587 2.435043 1.447976 0.000000 6 C 1.457306 2.500185 2.827150 2.435040 1.354910 7 C 1.374295 2.452536 3.753560 4.216143 3.699066 8 C 2.452535 1.374286 2.469439 3.699048 4.216112 9 H 3.474149 2.181920 1.089890 2.136365 3.437086 10 H 3.940108 3.453679 2.137975 1.089535 2.180456 11 H 3.453683 3.940109 3.396475 2.180455 1.089533 12 H 2.181924 3.474147 3.916936 3.437083 2.136363 13 H 2.177962 2.816541 4.249793 4.942270 4.611149 14 H 2.816641 2.178010 3.447358 4.611183 4.942361 15 S 2.765829 2.765862 3.903038 4.720339 4.720218 16 O 3.879538 3.879455 5.127636 6.054934 6.054905 17 O 3.246952 3.246697 3.953090 4.524877 4.524894 18 H 3.435920 2.146327 2.714978 4.051780 4.853557 19 H 2.146358 3.435930 4.616579 4.853645 4.051842 6 7 8 9 10 6 C 0.000000 7 C 2.469446 0.000000 8 C 3.753530 2.826505 0.000000 9 H 3.916937 4.621336 2.684271 0.000000 10 H 3.396474 5.304030 4.600973 2.494648 0.000000 11 H 2.137974 4.600983 5.303988 4.307885 2.463648 12 H 1.089891 2.684253 4.621296 5.006642 4.307884 13 H 3.447358 1.085887 2.711921 4.960242 6.025672 14 H 4.249905 2.711983 1.085888 3.696706 5.561176 15 S 3.902832 2.368036 2.368037 4.401718 5.688050 16 O 5.127631 3.102736 3.102493 5.512409 7.034103 17 O 3.953252 3.214886 3.214287 4.447640 5.358846 18 H 4.616508 3.887577 1.084008 2.486101 4.779082 19 H 2.715018 1.084006 3.887551 5.556072 5.915175 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561164 3.696766 0.000000 14 H 6.025776 4.960382 2.184865 0.000000 15 S 5.687820 4.401315 2.479386 2.479309 0.000000 16 O 7.034010 5.512333 2.737567 2.737241 1.425717 17 O 5.358775 4.447773 3.678275 3.677799 1.423929 18 H 5.915060 5.555983 3.741868 1.796545 2.969147 19 H 4.779131 2.486081 1.796592 3.741897 2.969033 16 17 18 19 16 O 0.000000 17 O 2.567587 0.000000 18 H 3.575414 3.604418 0.000000 19 H 3.575665 3.605233 4.931208 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 -0.656091 0.730013 -0.645096 2 6 0 -0.656045 -0.729831 -0.645205 3 6 0 -1.801720 -1.413568 -0.058976 4 6 0 -2.852982 -0.724050 0.446192 5 6 0 -2.852922 0.723926 0.446522 6 6 0 -1.801672 1.413582 -0.058481 7 6 0 0.485067 1.413401 -0.990677 8 6 0 0.485175 -1.413104 -0.990771 9 1 0 -1.784010 -2.503315 -0.059346 10 1 0 -3.719834 -1.231946 0.867731 11 1 0 -3.719657 1.231702 0.868443 12 1 0 -1.783846 2.503327 -0.058311 13 1 0 1.177414 1.092604 -1.763267 14 1 0 1.177622 -1.092261 -1.763255 15 16 0 1.810856 0.000155 0.370430 16 8 0 3.125732 -0.000045 -0.180721 17 8 0 1.422118 -0.000588 1.740269 18 1 0 0.601519 -2.465476 -0.758286 19 1 0 0.601440 2.465731 -0.758022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053390 0.7010897 0.6545977 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 337.7097487401 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000476 0.000069 0.000049 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400175182409E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000014052 0.000007851 -0.000001518 2 6 0.000010185 0.000002296 -0.000013485 3 6 -0.000005432 -0.000001177 0.000000596 4 6 0.000000112 -0.000007007 0.000001547 5 6 -0.000001166 0.000005901 0.000002664 6 6 0.000001973 0.000001906 0.000003848 7 6 -0.000013666 -0.000006895 0.000005572 8 6 -0.000003014 0.000000856 -0.000003671 9 1 0.000000467 -0.000000961 0.000001688 10 1 0.000000223 -0.000000409 0.000001373 11 1 -0.000000893 0.000000494 -0.000001334 12 1 -0.000001805 0.000000626 -0.000003359 13 1 0.000000398 -0.000003264 0.000001795 14 1 -0.000004393 0.000006222 0.000002865 15 16 0.000003194 -0.000023326 -0.000000795 16 8 -0.000000337 0.000007077 0.000002146 17 8 -0.000000831 0.000010261 0.000001499 18 1 0.000001510 -0.000000454 0.000001004 19 1 -0.000000575 0.000000002 -0.000002435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023326 RMS 0.000005652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016649 RMS 0.000002850 Search for a saddle point. Step number 24 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 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05321 0.00357 0.00679 0.00772 0.00831 Eigenvalues --- 0.01195 0.01216 0.01555 0.01904 0.02177 Eigenvalues --- 0.02361 0.02620 0.02648 0.02753 0.02995 Eigenvalues --- 0.03242 0.03458 0.03687 0.03912 0.04623 Eigenvalues --- 0.04696 0.05133 0.05297 0.06130 0.10289 Eigenvalues --- 0.10532 0.10905 0.11162 0.11425 0.11753 Eigenvalues --- 0.15012 0.15369 0.16232 0.25757 0.25790 Eigenvalues --- 0.26261 0.26323 0.27087 0.27230 0.27701 Eigenvalues --- 0.28123 0.32645 0.39835 0.41476 0.48097 Eigenvalues --- 0.50020 0.51312 0.52689 0.53643 0.54336 Eigenvalues --- 0.71426 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D22 1 -0.59368 -0.58298 0.21620 -0.20534 -0.17411 D12 A31 A28 A22 R3 1 0.16350 0.15484 0.10441 0.10387 0.08848 RFO step: Lambda0=5.087104141D-10 Lambda=-1.93261178D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020055 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 0.00000 0.00000 2.75871 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75390 R3 2.59704 -0.00002 0.00000 -0.00003 -0.00003 2.59701 R4 2.75390 0.00001 0.00000 0.00000 0.00000 2.75390 R5 2.59702 -0.00001 0.00000 0.00003 0.00003 2.59705 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R14 4.47494 0.00000 0.00000 -0.00012 -0.00012 4.47482 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04846 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00013 -0.00013 4.47481 R18 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00006 -0.00006 2.09113 A3 2.11848 0.00000 0.00000 0.00005 0.00005 2.11853 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09120 0.00000 0.00000 -0.00004 -0.00004 2.09116 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11904 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00006 -0.00006 2.16685 A20 1.59439 0.00000 0.00000 0.00000 0.00000 1.59439 A21 2.11520 0.00000 0.00000 0.00002 0.00002 2.11522 A22 1.44615 0.00000 0.00000 0.00000 0.00000 1.44615 A23 1.95093 0.00000 0.00000 0.00002 0.00002 1.95095 A24 1.97784 0.00000 0.00000 0.00003 0.00003 1.97787 A25 2.16701 0.00000 0.00000 -0.00010 -0.00010 2.16691 A26 1.59442 0.00000 0.00000 -0.00005 -0.00005 1.59436 A27 2.11516 0.00000 0.00000 0.00006 0.00006 2.11522 A28 1.44607 0.00000 0.00000 0.00007 0.00007 1.44614 A29 1.95085 0.00000 0.00000 0.00003 0.00003 1.95088 A30 1.97798 0.00000 0.00000 -0.00002 -0.00002 1.97796 A31 1.27902 0.00000 0.00000 -0.00002 -0.00002 1.27900 A32 1.86944 0.00000 0.00000 0.00012 0.00012 1.86956 A33 1.98277 0.00000 0.00000 -0.00026 -0.00026 1.98250 A34 1.86921 0.00000 0.00000 0.00012 0.00012 1.86933 A35 1.98214 0.00001 0.00000 0.00009 0.00009 1.98223 A36 2.24423 0.00000 0.00000 -0.00003 -0.00003 2.24420 D1 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00003 D2 -2.96236 0.00000 0.00000 -0.00010 -0.00010 -2.96245 D3 2.96270 0.00000 0.00000 -0.00024 -0.00024 2.96246 D4 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D5 -0.02558 0.00000 0.00000 0.00019 0.00019 -0.02540 D6 3.13312 0.00000 0.00000 0.00023 0.00023 3.13334 D7 -2.98509 0.00000 0.00000 0.00022 0.00022 -2.98487 D8 0.17361 0.00000 0.00000 0.00026 0.00026 0.17387 D9 0.64288 0.00000 0.00000 0.00001 0.00001 0.64289 D10 -0.79324 0.00000 0.00000 0.00001 0.00001 -0.79323 D11 -2.86152 0.00000 0.00000 -0.00004 -0.00004 -2.86155 D12 -2.68409 0.00000 0.00000 -0.00002 -0.00002 -2.68411 D13 2.16298 0.00000 0.00000 -0.00002 -0.00002 2.16295 D14 0.09470 0.00000 0.00000 -0.00007 -0.00007 0.09463 D15 0.02527 0.00000 0.00000 0.00008 0.00008 0.02535 D16 -3.13356 0.00000 0.00000 0.00016 0.00016 -3.13340 D17 2.98493 0.00000 0.00000 -0.00005 -0.00005 2.98489 D18 -0.17390 0.00000 0.00000 0.00003 0.00003 -0.17386 D19 -0.64292 0.00000 0.00000 0.00009 0.00009 -0.64283 D20 0.79312 0.00000 0.00000 0.00014 0.00014 0.79326 D21 2.86157 0.00000 0.00000 0.00010 0.00010 2.86167 D22 2.68390 0.00000 0.00000 0.00022 0.00022 2.68411 D23 -2.16325 0.00000 0.00000 0.00027 0.00027 -2.16298 D24 -0.09480 0.00000 0.00000 0.00023 0.00023 -0.09457 D25 -0.02613 0.00000 0.00000 0.00009 0.00009 -0.02603 D26 3.12057 0.00000 0.00000 0.00010 0.00010 3.12067 D27 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D28 -0.00305 0.00000 0.00000 0.00001 0.00001 -0.00303 D29 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00001 D30 -3.13651 0.00000 0.00000 -0.00016 -0.00016 -3.13667 D31 3.13682 0.00000 0.00000 -0.00013 -0.00013 3.13669 D32 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00001 D33 0.02605 0.00000 0.00000 -0.00002 -0.00002 0.02603 D34 -3.13339 0.00000 0.00000 -0.00006 -0.00006 -3.13345 D35 -3.12068 0.00000 0.00000 0.00002 0.00002 -3.12066 D36 0.00307 0.00000 0.00000 -0.00002 -0.00002 0.00304 D37 0.87967 0.00000 0.00000 0.00010 0.00010 0.87977 D38 2.68124 0.00000 0.00000 0.00019 0.00019 2.68144 D39 -1.02146 0.00000 0.00000 -0.00004 -0.00004 -1.02150 D40 -1.28916 0.00000 0.00000 0.00016 0.00016 -1.28901 D41 0.51241 0.00000 0.00000 0.00025 0.00025 0.51266 D42 3.09289 0.00000 0.00000 0.00002 0.00002 3.09291 D43 3.06224 0.00000 0.00000 0.00013 0.00013 3.06237 D44 -1.41938 0.00000 0.00000 0.00023 0.00023 -1.41915 D45 1.16110 0.00000 0.00000 0.00000 0.00000 1.16110 D46 -0.87964 0.00000 0.00000 -0.00011 -0.00011 -0.87976 D47 -2.68152 0.00000 0.00000 -0.00020 -0.00020 -2.68172 D48 1.02229 0.00000 0.00000 -0.00042 -0.00042 1.02186 D49 1.28929 0.00000 0.00000 -0.00021 -0.00021 1.28908 D50 -0.51259 0.00000 0.00000 -0.00030 -0.00030 -0.51288 D51 -3.09197 -0.00001 0.00000 -0.00052 -0.00052 -3.09248 D52 -3.06222 0.00000 0.00000 -0.00014 -0.00014 -3.06237 D53 1.41908 0.00000 0.00000 -0.00023 -0.00023 1.41885 D54 -1.16030 -0.00001 0.00000 -0.00045 -0.00045 -1.16075 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-9.408676D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8162 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8168 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3805 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1548 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3516 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1919 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8582 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7801 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3218 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1604 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3534 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1896 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8538 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7755 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3298 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2826 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1112 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.6041 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.0977 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5683 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7306 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7502 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0056 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4658 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5144 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0331 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9471 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8342 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4493 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9528 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7872 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9294 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4259 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4481 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5395 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0241 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9636 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8366 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4423 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.956 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.776 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9451 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4314 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4971 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7954 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.533 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1745 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0081 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7086 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7266 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0099 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4925 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5298 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1758 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4015 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.624 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5254 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8635 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3589 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.2095 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4533 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -81.3243 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 66.5263 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.3998 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6399 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5726 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8709 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3692 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1566 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4525 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 81.3074 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -66.4801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805867 0.742053 -0.418486 2 6 0 -0.792995 -0.717097 -0.461640 3 6 0 -1.967655 -1.425973 0.029682 4 6 0 -3.054992 -0.759164 0.486681 5 6 0 -3.067668 0.688117 0.529713 6 6 0 -1.992466 1.399824 0.113548 7 6 0 0.348951 1.443333 -0.670058 8 6 0 0.373886 -1.381830 -0.753495 9 1 0 -1.940388 -2.515071 -0.001689 10 1 0 -3.942454 -1.285426 0.836745 11 1 0 -3.963958 1.177036 0.910114 12 1 0 -1.984258 2.489171 0.146993 13 1 0 1.091922 1.150620 -1.405900 14 1 0 1.111316 -1.033209 -1.470303 15 16 0 1.597652 -0.000940 0.730803 16 8 0 2.944934 0.024436 0.265127 17 8 0 1.122419 -0.045438 2.072350 18 1 0 0.484414 -2.439876 -0.545177 19 1 0 0.441012 2.488989 -0.399505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851586 2.453103 1.354911 0.000000 5 C 2.453107 2.851587 2.435043 1.447976 0.000000 6 C 1.457306 2.500185 2.827150 2.435040 1.354910 7 C 1.374295 2.452536 3.753560 4.216143 3.699066 8 C 2.452535 1.374286 2.469439 3.699048 4.216112 9 H 3.474149 2.181920 1.089890 2.136365 3.437086 10 H 3.940108 3.453679 2.137975 1.089535 2.180456 11 H 3.453683 3.940109 3.396475 2.180455 1.089533 12 H 2.181924 3.474147 3.916936 3.437083 2.136363 13 H 2.177962 2.816541 4.249793 4.942270 4.611149 14 H 2.816641 2.178010 3.447358 4.611183 4.942361 15 S 2.765829 2.765862 3.903038 4.720339 4.720218 16 O 3.879538 3.879455 5.127636 6.054934 6.054905 17 O 3.246952 3.246697 3.953090 4.524877 4.524894 18 H 3.435920 2.146327 2.714978 4.051780 4.853557 19 H 2.146358 3.435930 4.616579 4.853645 4.051842 6 7 8 9 10 6 C 0.000000 7 C 2.469446 0.000000 8 C 3.753530 2.826505 0.000000 9 H 3.916937 4.621336 2.684271 0.000000 10 H 3.396474 5.304030 4.600973 2.494648 0.000000 11 H 2.137974 4.600983 5.303988 4.307885 2.463648 12 H 1.089891 2.684253 4.621296 5.006642 4.307884 13 H 3.447358 1.085887 2.711921 4.960242 6.025672 14 H 4.249905 2.711983 1.085888 3.696706 5.561176 15 S 3.902832 2.368036 2.368037 4.401718 5.688050 16 O 5.127631 3.102736 3.102493 5.512409 7.034103 17 O 3.953252 3.214886 3.214287 4.447640 5.358846 18 H 4.616508 3.887577 1.084008 2.486101 4.779082 19 H 2.715018 1.084006 3.887551 5.556072 5.915175 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561164 3.696766 0.000000 14 H 6.025776 4.960382 2.184865 0.000000 15 S 5.687820 4.401315 2.479386 2.479309 0.000000 16 O 7.034010 5.512333 2.737567 2.737241 1.425717 17 O 5.358775 4.447773 3.678275 3.677799 1.423929 18 H 5.915060 5.555983 3.741868 1.796545 2.969147 19 H 4.779131 2.486081 1.796592 3.741897 2.969033 16 17 18 19 16 O 0.000000 17 O 2.567587 0.000000 18 H 3.575414 3.604418 0.000000 19 H 3.575665 3.605233 4.931208 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 -0.656091 0.730013 -0.645096 2 6 0 -0.656045 -0.729831 -0.645205 3 6 0 -1.801720 -1.413568 -0.058976 4 6 0 -2.852982 -0.724050 0.446192 5 6 0 -2.852922 0.723926 0.446522 6 6 0 -1.801672 1.413582 -0.058481 7 6 0 0.485067 1.413401 -0.990677 8 6 0 0.485175 -1.413104 -0.990771 9 1 0 -1.784010 -2.503315 -0.059346 10 1 0 -3.719834 -1.231946 0.867731 11 1 0 -3.719657 1.231702 0.868443 12 1 0 -1.783846 2.503327 -0.058311 13 1 0 1.177414 1.092604 -1.763267 14 1 0 1.177622 -1.092261 -1.763255 15 16 0 1.810856 0.000155 0.370430 16 8 0 3.125732 -0.000045 -0.180721 17 8 0 1.422118 -0.000588 1.740269 18 1 0 0.601519 -2.465476 -0.758286 19 1 0 0.601440 2.465731 -0.758022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053390 0.7010897 0.6545977 ********************************************************************** 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 -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948660 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125472 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125561 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172124 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412507 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412749 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844506 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844522 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824303 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824280 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659622 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672874 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834105 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834131 Mulliken charges: 1 1 C 0.051079 2 C 0.051340 3 C -0.172217 4 C -0.125472 5 C -0.125561 6 C -0.172124 7 C -0.412507 8 C -0.412749 9 H 0.155494 10 H 0.150224 11 H 0.150230 12 H 0.155478 13 H 0.175697 14 H 0.175720 15 S 1.340378 16 O -0.672874 17 O -0.643900 18 H 0.165895 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051079 2 C 0.051340 3 C -0.016723 4 C 0.024752 5 C 0.024670 6 C -0.016646 7 C -0.070941 8 C -0.071134 15 S 1.340378 16 O -0.672874 17 O -0.643900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2228 Y= 0.0029 Z= -1.9525 Tot= 3.7681 N-N= 3.377097487401D+02 E-N=-6.035184389795D+02 KE=-3.434120802560D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|SG3415|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.805867408,0.7420526475,-0.4 184861269|C,-0.7929947944,-0.7170968644,-0.4616400771|C,-1.9676549084, -1.425973164,0.0296822653|C,-3.0549920784,-0.7591639099,0.4866808402|C ,-3.0676684664,0.6881167774,0.5297125252|C,-1.992466417,1.3998239229,0 .1135475543|C,0.3489506039,1.4433328937,-0.6700577897|C,0.3738861967,- 1.3818303398,-0.7534945508|H,-1.940387866,-2.5150707327,-0.001688571|H ,-3.942454365,-1.2854257953,0.8367445723|H,-3.9639583895,1.1770357281, 0.9101144239|H,-1.9842584876,2.4891707231,0.1469928997|H,1.0919220509, 1.1506202677,-1.4059000052|H,1.1113156779,-1.033209117,-1.4703031024|S ,1.5976523034,-0.0009402283,0.7308032729|O,2.9449343178,0.0244357882,0 .2651265337|O,1.1224188785,-0.0454381485,2.0723499426|H,0.4844138603,- 2.4398759864,-0.5451772734|H,0.4410122911,2.4889885379,-0.3995053337|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=4.780e-009|RMSF=5 .652e-006|Dipole=-1.2163511,0.0154516,-0.8473418|PG=C01 [X(C8H8O2S1)]| |@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 8 minutes 43.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:48:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.805867408,0.7420526475,-0.4184861269 C,0,-0.7929947944,-0.7170968644,-0.4616400771 C,0,-1.9676549084,-1.425973164,0.0296822653 C,0,-3.0549920784,-0.7591639099,0.4866808402 C,0,-3.0676684664,0.6881167774,0.5297125252 C,0,-1.992466417,1.3998239229,0.1135475543 C,0,0.3489506039,1.4433328937,-0.6700577897 C,0,0.3738861967,-1.3818303398,-0.7534945508 H,0,-1.940387866,-2.5150707327,-0.001688571 H,0,-3.942454365,-1.2854257953,0.8367445723 H,0,-3.9639583895,1.1770357281,0.9101144239 H,0,-1.9842584876,2.4891707231,0.1469928997 H,0,1.0919220509,1.1506202677,-1.4059000052 H,0,1.1113156779,-1.033209117,-1.4703031024 S,0,1.5976523034,-0.0009402283,0.7308032729 O,0,2.9449343178,0.0244357882,0.2651265337 O,0,1.1224188785,-0.0454381485,2.0723499426 H,0,0.4844138603,-2.4398759864,-0.5451772734 H,0,0.4410122911,2.4889885379,-0.3995053337 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8162 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3801 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9775 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8168 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3805 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5943 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1548 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3516 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1919 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8582 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7801 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3218 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1604 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3534 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.1896 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8538 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7755 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.3298 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2826 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.1112 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.6041 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.0977 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5683 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5848 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7306 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7502 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0056 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4658 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5144 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0331 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9471 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8342 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4493 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9528 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7872 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9294 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4259 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4481 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5395 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0241 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9636 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8366 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4423 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.956 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.776 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9451 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4314 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4971 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7954 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.533 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1745 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0081 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7086 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7266 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0099 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4925 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5298 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1758 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4015 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 153.624 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -58.5254 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8635 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 29.3589 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 177.2095 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.4533 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -81.3243 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 66.5263 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.3998 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6399 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5726 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8709 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -29.3692 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -177.1566 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.4525 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 81.3074 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -66.4801 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805867 0.742053 -0.418486 2 6 0 -0.792995 -0.717097 -0.461640 3 6 0 -1.967655 -1.425973 0.029682 4 6 0 -3.054992 -0.759164 0.486681 5 6 0 -3.067668 0.688117 0.529713 6 6 0 -1.992466 1.399824 0.113548 7 6 0 0.348951 1.443333 -0.670058 8 6 0 0.373886 -1.381830 -0.753495 9 1 0 -1.940388 -2.515071 -0.001689 10 1 0 -3.942454 -1.285426 0.836745 11 1 0 -3.963958 1.177036 0.910114 12 1 0 -1.984258 2.489171 0.146993 13 1 0 1.091922 1.150620 -1.405900 14 1 0 1.111316 -1.033209 -1.470303 15 16 0 1.597652 -0.000940 0.730803 16 8 0 2.944934 0.024436 0.265127 17 8 0 1.122419 -0.045438 2.072350 18 1 0 0.484414 -2.439876 -0.545177 19 1 0 0.441012 2.488989 -0.399505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851586 2.453103 1.354911 0.000000 5 C 2.453107 2.851587 2.435043 1.447976 0.000000 6 C 1.457306 2.500185 2.827150 2.435040 1.354910 7 C 1.374295 2.452536 3.753560 4.216143 3.699066 8 C 2.452535 1.374286 2.469439 3.699048 4.216112 9 H 3.474149 2.181920 1.089890 2.136365 3.437086 10 H 3.940108 3.453679 2.137975 1.089535 2.180456 11 H 3.453683 3.940109 3.396475 2.180455 1.089533 12 H 2.181924 3.474147 3.916936 3.437083 2.136363 13 H 2.177962 2.816541 4.249793 4.942270 4.611149 14 H 2.816641 2.178010 3.447358 4.611183 4.942361 15 S 2.765829 2.765862 3.903038 4.720339 4.720218 16 O 3.879538 3.879455 5.127636 6.054934 6.054905 17 O 3.246952 3.246697 3.953090 4.524877 4.524894 18 H 3.435920 2.146327 2.714978 4.051780 4.853557 19 H 2.146358 3.435930 4.616579 4.853645 4.051842 6 7 8 9 10 6 C 0.000000 7 C 2.469446 0.000000 8 C 3.753530 2.826505 0.000000 9 H 3.916937 4.621336 2.684271 0.000000 10 H 3.396474 5.304030 4.600973 2.494648 0.000000 11 H 2.137974 4.600983 5.303988 4.307885 2.463648 12 H 1.089891 2.684253 4.621296 5.006642 4.307884 13 H 3.447358 1.085887 2.711921 4.960242 6.025672 14 H 4.249905 2.711983 1.085888 3.696706 5.561176 15 S 3.902832 2.368036 2.368037 4.401718 5.688050 16 O 5.127631 3.102736 3.102493 5.512409 7.034103 17 O 3.953252 3.214886 3.214287 4.447640 5.358846 18 H 4.616508 3.887577 1.084008 2.486101 4.779082 19 H 2.715018 1.084006 3.887551 5.556072 5.915175 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561164 3.696766 0.000000 14 H 6.025776 4.960382 2.184865 0.000000 15 S 5.687820 4.401315 2.479386 2.479309 0.000000 16 O 7.034010 5.512333 2.737567 2.737241 1.425717 17 O 5.358775 4.447773 3.678275 3.677799 1.423929 18 H 5.915060 5.555983 3.741868 1.796545 2.969147 19 H 4.779131 2.486081 1.796592 3.741897 2.969033 16 17 18 19 16 O 0.000000 17 O 2.567587 0.000000 18 H 3.575414 3.604418 0.000000 19 H 3.575665 3.605233 4.931208 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 -0.656091 0.730013 -0.645096 2 6 0 -0.656045 -0.729831 -0.645205 3 6 0 -1.801720 -1.413568 -0.058976 4 6 0 -2.852982 -0.724050 0.446192 5 6 0 -2.852922 0.723926 0.446522 6 6 0 -1.801672 1.413582 -0.058481 7 6 0 0.485067 1.413401 -0.990677 8 6 0 0.485175 -1.413104 -0.990771 9 1 0 -1.784010 -2.503315 -0.059346 10 1 0 -3.719834 -1.231946 0.867731 11 1 0 -3.719657 1.231702 0.868443 12 1 0 -1.783846 2.503327 -0.058311 13 1 0 1.177414 1.092604 -1.763267 14 1 0 1.177622 -1.092261 -1.763255 15 16 0 1.810856 0.000155 0.370430 16 8 0 3.125732 -0.000045 -0.180721 17 8 0 1.422118 -0.000588 1.740269 18 1 0 0.601519 -2.465476 -0.758286 19 1 0 0.601440 2.465731 -0.758022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053390 0.7010897 0.6545977 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 337.7097487401 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Cheletropic\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=1902639. 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) = 0.400175182483E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=5.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.00D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.76D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.35D-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=2.72D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.78D-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=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.99D-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 -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948660 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125472 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125561 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172124 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412507 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412749 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844506 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844522 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824303 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824280 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659622 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672874 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834105 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834131 Mulliken charges: 1 1 C 0.051079 2 C 0.051340 3 C -0.172217 4 C -0.125472 5 C -0.125561 6 C -0.172124 7 C -0.412507 8 C -0.412749 9 H 0.155494 10 H 0.150224 11 H 0.150230 12 H 0.155478 13 H 0.175697 14 H 0.175720 15 S 1.340378 16 O -0.672874 17 O -0.643900 18 H 0.165895 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051079 2 C 0.051340 3 C -0.016723 4 C 0.024752 5 C 0.024670 6 C -0.016646 7 C -0.070941 8 C -0.071134 15 S 1.340378 16 O -0.672874 17 O -0.643900 APT charges: 1 1 C -0.082361 2 C -0.081638 3 C -0.166567 4 C -0.161404 5 C -0.161746 6 C -0.166328 7 C -0.264351 8 C -0.265030 9 H 0.179016 10 H 0.190462 11 H 0.190470 12 H 0.178989 13 H 0.123247 14 H 0.123300 15 S 1.671572 16 O -0.955828 17 O -0.792429 18 H 0.220300 19 H 0.220262 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082361 2 C -0.081638 3 C 0.012448 4 C 0.029058 5 C 0.028724 6 C 0.012661 7 C 0.079159 8 C 0.078570 15 S 1.671572 16 O -0.955828 17 O -0.792429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2228 Y= 0.0029 Z= -1.9525 Tot= 3.7681 N-N= 3.377097487401D+02 E-N=-6.035184389644D+02 KE=-3.434120802501D+01 Exact polarizability: 160.787 0.004 107.378 -19.755 -0.001 61.760 Approx polarizability: 131.069 0.006 83.338 -27.279 -0.004 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.6515 -1.5622 -1.3899 -0.0181 0.0692 0.8488 Low frequencies --- 2.0279 73.6284 77.7150 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2219824 77.6780867 29.4595702 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 -- -486.6515 73.6284 77.7150 Red. masses -- 5.9701 7.6308 6.2034 Frc consts -- 0.8330 0.0244 0.0221 IR Inten -- 10.2025 3.4696 1.5990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 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 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 19 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 4 5 6 A A A Frequencies -- 97.9754 149.9276 165.3608 Red. masses -- 6.5298 10.1527 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4801 4.9907 16.4987 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 19 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6116 241.4230 287.6582 Red. masses -- 5.2902 13.2168 3.8457 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2504 83.8258 24.9260 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.04 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.38 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 19 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 10 11 12 A A A Frequencies -- 366.1969 410.2301 442.4969 Red. masses -- 3.6336 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.5008 0.5063 0.9953 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 19 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2592 486.3337 558.3676 Red. masses -- 2.9830 4.8319 6.7788 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0992 0.3610 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 19 1 -0.06 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2446 729.4112 741.3068 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3499 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 0.31 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.32 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0117 820.6274 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9787 2.3840 6.3428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 19 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3054 944.5344 955.8746 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1311 5.6597 7.1890 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.04 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 7 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 0.12 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.02 0.14 0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.38 -0.02 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 19 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6629 976.2023 985.6440 Red. masses -- 1.6689 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3371 194.9206 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.22 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 -0.05 -0.08 -0.02 -0.15 -0.39 0.06 0.00 -0.02 19 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1352 1049.1262 1103.5296 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3664 2.1930 3.3067 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 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 19 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0178 1193.3623 1223.1994 Red. masses -- 1.3488 1.0583 17.7470 Frc consts -- 1.0786 0.8880 15.6448 IR Inten -- 11.2428 1.5603 220.8551 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 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 19 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8169 1304.7045 1314.1185 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4150 56.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 19 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7695 1381.9503 1449.3303 Red. masses -- 2.0055 1.9510 6.6477 Frc consts -- 2.1687 2.1953 8.2273 IR Inten -- 0.1103 1.9071 28.9072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 19 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.4011 1640.5955 1652.0159 Red. masses -- 7.0144 9.5785 9.8629 Frc consts -- 9.7048 15.1898 15.8593 IR Inten -- 73.3529 3.5661 2.3333 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.09 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 43 44 45 A A A Frequencies -- 1729.2871 2698.7209 2702.1251 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4870 17.2380 90.0473 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 0.03 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 0.43 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0378 2748.4221 2753.7127 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4741 53.1540 58.8768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0120 2761.6581 2770.5879 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.1848 249.4020 21.1330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.55 0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 19 1 -0.07 -0.56 -0.12 0.03 0.22 0.05 -0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.968142574.194602757.02336 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00006 Z 0.02125 -0.00006 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): 2.00534 0.70109 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.8 (Joules/Mol) 82.55373 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.81 140.96 215.71 237.92 (Kelvin) 327.48 347.35 413.88 526.87 590.23 636.65 646.38 699.72 803.37 1019.00 1049.46 1066.57 1169.74 1180.70 1236.66 1286.70 1358.97 1375.29 1376.42 1404.54 1418.12 1474.94 1509.46 1587.73 1676.20 1716.98 1759.91 1825.54 1877.18 1890.72 1949.21 1988.32 2085.26 2204.78 2360.45 2376.88 2488.06 3882.85 3887.75 3948.05 3954.36 3961.97 3972.48 3973.41 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= 0.095059 Sum of electronic and zero-point Energies= 0.135559 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 38.333 100.779 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 29.278 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 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188733D-43 -43.724151 -100.678579 Total V=0 0.613872D+17 16.788078 38.655978 Vib (Bot) 0.243688D-57 -57.613166 -132.659218 Vib (Bot) 1 0.279972D+01 0.447115 1.029519 Vib (Bot) 2 0.265091D+01 0.423395 0.974903 Vib (Bot) 3 0.209550D+01 0.321287 0.739791 Vib (Bot) 4 0.135247D+01 0.131129 0.301936 Vib (Bot) 5 0.122053D+01 0.086547 0.199282 Vib (Bot) 6 0.866227D+00 -0.062368 -0.143609 Vib (Bot) 7 0.811660D+00 -0.090626 -0.208674 Vib (Bot) 8 0.665640D+00 -0.176761 -0.407007 Vib (Bot) 9 0.498448D+00 -0.302380 -0.696256 Vib (Bot) 10 0.431201D+00 -0.365320 -0.841180 Vib (Bot) 11 0.389895D+00 -0.409053 -0.941879 Vib (Bot) 12 0.381941D+00 -0.418004 -0.962490 Vib (Bot) 13 0.342020D+00 -0.465949 -1.072887 Vib (Bot) 14 0.278794D+00 -0.554717 -1.277283 Vib (V=0) 0.792616D+03 2.899063 6.675339 Vib (V=0) 1 0.334402D+01 0.524268 1.207173 Vib (V=0) 2 0.319765D+01 0.504831 1.162416 Vib (V=0) 3 0.265432D+01 0.423954 0.976190 Vib (V=0) 4 0.194194D+01 0.288236 0.663687 Vib (V=0) 5 0.181897D+01 0.259826 0.598271 Vib (V=0) 6 0.150017D+01 0.176142 0.405581 Vib (V=0) 7 0.145331D+01 0.162357 0.373841 Vib (V=0) 8 0.133251D+01 0.124671 0.287066 Vib (V=0) 9 0.120601D+01 0.081351 0.187318 Vib (V=0) 10 0.116025D+01 0.064553 0.148638 Vib (V=0) 11 0.113405D+01 0.054632 0.125794 Vib (V=0) 12 0.112919D+01 0.052767 0.121500 Vib (V=0) 13 0.110579D+01 0.043671 0.100557 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 0.904692D+06 5.956501 13.715350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014053 0.000007853 -0.000001519 2 6 0.000010188 0.000002293 -0.000013486 3 6 -0.000005433 -0.000001177 0.000000595 4 6 0.000000113 -0.000007008 0.000001548 5 6 -0.000001165 0.000005903 0.000002663 6 6 0.000001972 0.000001906 0.000003850 7 6 -0.000013669 -0.000006894 0.000005571 8 6 -0.000003017 0.000000856 -0.000003673 9 1 0.000000467 -0.000000961 0.000001688 10 1 0.000000223 -0.000000409 0.000001374 11 1 -0.000000893 0.000000494 -0.000001334 12 1 -0.000001805 0.000000626 -0.000003359 13 1 0.000000398 -0.000003264 0.000001794 14 1 -0.000004393 0.000006222 0.000002866 15 16 0.000003192 -0.000023323 -0.000000787 16 8 -0.000000335 0.000007077 0.000002144 17 8 -0.000000829 0.000010260 0.000001496 18 1 0.000001509 -0.000000454 0.000001004 19 1 -0.000000575 0.000000002 -0.000002434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023323 RMS 0.000005652 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016650 RMS 0.000002850 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04197 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03766 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04998 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12194 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31689 0.35719 0.39205 0.42880 Eigenvalues --- 0.49759 0.52289 0.57015 0.60771 0.63733 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.56797 -0.56789 -0.24228 0.24225 -0.19988 D12 A31 A28 A22 R3 1 0.19985 0.12036 0.10384 0.10380 0.09789 Angle between quadratic step and forces= 54.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018818 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59704 -0.00002 0.00000 -0.00001 -0.00001 2.59703 R4 2.75390 0.00001 0.00000 0.00001 0.00001 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A3 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09120 0.00000 0.00000 -0.00005 -0.00005 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A20 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A22 1.44615 0.00000 0.00000 0.00000 0.00000 1.44614 A23 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A24 1.97784 0.00000 0.00000 0.00005 0.00005 1.97789 A25 2.16701 0.00000 0.00000 -0.00011 -0.00011 2.16689 A26 1.59442 0.00000 0.00000 -0.00001 -0.00001 1.59440 A27 2.11516 0.00000 0.00000 0.00005 0.00005 2.11521 A28 1.44607 0.00000 0.00000 0.00007 0.00007 1.44614 A29 1.95085 0.00000 0.00000 0.00007 0.00007 1.95092 A30 1.97798 0.00000 0.00000 -0.00009 -0.00009 1.97789 A31 1.27902 0.00000 0.00000 -0.00003 -0.00003 1.27900 A32 1.86944 0.00000 0.00000 -0.00004 -0.00004 1.86940 A33 1.98277 0.00000 0.00000 -0.00035 -0.00035 1.98242 A34 1.86921 0.00000 0.00000 0.00020 0.00020 1.86940 A35 1.98214 0.00001 0.00000 0.00028 0.00028 1.98242 A36 2.24423 0.00000 0.00000 -0.00004 -0.00004 2.24419 D1 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D2 -2.96236 0.00000 0.00000 -0.00009 -0.00009 -2.96244 D3 2.96270 0.00000 0.00000 -0.00026 -0.00026 2.96244 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 -0.02558 0.00000 0.00000 0.00024 0.00024 -0.02534 D6 3.13312 0.00000 0.00000 0.00029 0.00029 3.13341 D7 -2.98509 0.00000 0.00000 0.00026 0.00026 -2.98483 D8 0.17361 0.00000 0.00000 0.00031 0.00031 0.17392 D9 0.64288 0.00000 0.00000 0.00002 0.00002 0.64290 D10 -0.79324 0.00000 0.00000 0.00002 0.00002 -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 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D14 0.09470 0.00000 0.00000 -0.00007 -0.00007 0.09463 D15 0.02527 0.00000 0.00000 0.00007 0.00007 0.02534 D16 -3.13356 0.00000 0.00000 0.00015 0.00015 -3.13341 D17 2.98493 0.00000 0.00000 -0.00010 -0.00010 2.98483 D18 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 -0.64292 0.00000 0.00000 0.00002 0.00002 -0.64290 D20 0.79312 0.00000 0.00000 0.00011 0.00011 0.79322 D21 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D22 2.68390 0.00000 0.00000 0.00019 0.00019 2.68408 D23 -2.16325 0.00000 0.00000 0.00027 0.00027 -2.16298 D24 -0.09480 0.00000 0.00000 0.00017 0.00017 -0.09463 D25 -0.02613 0.00000 0.00000 0.00013 0.00013 -0.02600 D26 3.12057 0.00000 0.00000 0.00011 0.00011 3.12068 D27 3.13344 0.00000 0.00000 0.00004 0.00004 3.13348 D28 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D29 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D30 -3.13651 0.00000 0.00000 -0.00019 -0.00019 -3.13670 D31 3.13682 0.00000 0.00000 -0.00013 -0.00013 3.13670 D32 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D33 0.02605 0.00000 0.00000 -0.00005 -0.00005 0.02600 D34 -3.13339 0.00000 0.00000 -0.00010 -0.00010 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00307 0.00000 0.00000 -0.00005 -0.00005 0.00302 D37 0.87967 0.00000 0.00000 0.00006 0.00006 0.87973 D38 2.68124 0.00000 0.00000 0.00027 0.00027 2.68151 D39 -1.02146 0.00000 0.00000 -0.00029 -0.00029 -1.02176 D40 -1.28916 0.00000 0.00000 0.00008 0.00008 -1.28909 D41 0.51241 0.00000 0.00000 0.00029 0.00029 0.51270 D42 3.09289 0.00000 0.00000 -0.00028 -0.00028 3.09261 D43 3.06224 0.00000 0.00000 0.00009 0.00009 3.06233 D44 -1.41938 0.00000 0.00000 0.00031 0.00031 -1.41907 D45 1.16110 0.00000 0.00000 -0.00026 -0.00026 1.16084 D46 -0.87964 0.00000 0.00000 -0.00009 -0.00009 -0.87973 D47 -2.68152 0.00000 0.00000 0.00001 0.00001 -2.68151 D48 1.02229 0.00000 0.00000 -0.00053 -0.00053 1.02175 D49 1.28929 0.00000 0.00000 -0.00021 -0.00021 1.28909 D50 -0.51259 0.00000 0.00000 -0.00011 -0.00011 -0.51270 D51 -3.09197 -0.00001 0.00000 -0.00065 -0.00065 -3.09261 D52 -3.06222 0.00000 0.00000 -0.00011 -0.00011 -3.06233 D53 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D54 -1.16030 -0.00001 0.00000 -0.00055 -0.00055 -1.16084 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.408243D-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) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8162 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3801 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8168 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3805 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5943 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1548 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3516 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1919 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8582 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7801 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3218 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1604 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3534 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1896 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8538 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7755 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3298 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2826 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1112 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.6041 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.0977 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5683 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7306 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7502 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0056 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4658 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5144 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0331 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9471 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8342 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4493 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9528 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7872 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9294 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4259 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4481 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5395 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0241 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9636 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8366 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4423 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.956 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.776 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9451 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4314 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4971 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7954 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.533 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1745 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0081 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7086 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7266 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0099 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4925 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5298 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1758 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4015 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.624 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5254 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8635 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3589 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.2095 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4533 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -81.3243 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 66.5263 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.3998 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6399 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5726 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8709 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3692 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1566 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4525 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 81.3074 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:49:18 2017.