Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11600. 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 28-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.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 -0.60471 -0.32317 1.69037 C -0.29118 0.85501 0.94446 C 1.05318 0.9181 0.31495 C 1.57238 -0.39249 -0.16144 C 0.64383 -1.53901 0.05117 C -0.14718 -1.54159 1.23078 C 2.7691 -0.57223 -0.73403 C 1.72287 2.07128 0.18841 O -0.62539 -0.85342 -1.17297 O -2.75822 0.38538 -0.31562 S -1.39235 0.40094 -0.78506 H 3.47983 0.22782 -0.89287 H 3.12562 -1.5309 -1.0845 H 1.34695 3.01918 0.54269 H 2.69748 2.15106 -0.26871 H 0.83723 -2.4645 -0.49307 H -0.46857 -2.47996 1.6718 H -1.29588 -0.2567 2.53165 H -0.68583 1.8079 1.31476 Add virtual bond connecting atoms O9 and C5 Dist= 3.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4293 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3802 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4858 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0958 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3395 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4906 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3388 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4203 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.8919 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.5206 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.763 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 119.4236 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 121.3741 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.0395 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 117.4799 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 115.6011 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.4533 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.9339 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 123.6115 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.4836 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 124.5469 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 120.9691 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.8268 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 92.6876 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 118.0943 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 99.4637 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 120.7662 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 95.9441 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.3587 calculate D2E/DX2 analytically ! ! A20 A(1,6,17) 121.9836 calculate D2E/DX2 analytically ! ! A21 A(5,6,17) 120.2584 calculate D2E/DX2 analytically ! ! A22 A(4,7,12) 123.4184 calculate D2E/DX2 analytically ! ! A23 A(4,7,13) 123.5347 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 113.0468 calculate D2E/DX2 analytically ! ! A25 A(3,8,14) 123.4237 calculate D2E/DX2 analytically ! ! A26 A(3,8,15) 123.7128 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 112.861 calculate D2E/DX2 analytically ! ! A28 A(5,9,11) 118.18 calculate D2E/DX2 analytically ! ! A29 A(9,11,10) 123.4356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -37.1589 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 178.5204 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 150.3404 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,19) 6.0196 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6084 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) -171.1508 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) 173.9569 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,17) 1.1978 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 34.1987 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -146.2039 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) 179.1851 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,8) -1.2175 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1101 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) -178.656 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -178.4796 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 1.7543 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,14) 0.9795 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,15) -179.6341 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,14) -179.4606 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) -0.0742 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -35.8841 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 66.2913 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 164.4883 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 143.8912 calculate D2E/DX2 analytically ! ! D25 D(7,4,5,9) -113.9334 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,16) -15.7364 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,12) 0.7708 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,13) -179.286 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,12) -178.981 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,13) 0.9623 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 35.4906 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -151.6191 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -62.6579 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,17) 110.2324 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -165.4501 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,17) 7.4401 calculate D2E/DX2 analytically ! ! D37 D(4,5,9,11) -69.6597 calculate D2E/DX2 analytically ! ! D38 D(6,5,9,11) 49.1294 calculate D2E/DX2 analytically ! ! D39 D(16,5,9,11) 171.7282 calculate D2E/DX2 analytically ! ! D40 D(5,9,11,10) -102.562 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.604706 -0.323171 1.690368 2 6 0 -0.291177 0.855009 0.944455 3 6 0 1.053181 0.918102 0.314946 4 6 0 1.572380 -0.392490 -0.161437 5 6 0 0.643826 -1.539007 0.051174 6 6 0 -0.147182 -1.541588 1.230784 7 6 0 2.769098 -0.572233 -0.734029 8 6 0 1.722871 2.071278 0.188406 9 8 0 -0.625391 -0.853424 -1.172967 10 8 0 -2.758222 0.385377 -0.315624 11 16 0 -1.392354 0.400942 -0.785064 12 1 0 3.479833 0.227822 -0.892874 13 1 0 3.125615 -1.530897 -1.084498 14 1 0 1.346945 3.019179 0.542691 15 1 0 2.697477 2.151061 -0.268709 16 1 0 0.837228 -2.464499 -0.493068 17 1 0 -0.468573 -2.479958 1.671800 18 1 0 -1.295884 -0.256702 2.531652 19 1 0 -0.685832 1.807895 1.314756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429264 0.000000 3 C 2.486189 1.485786 0.000000 4 C 2.858967 2.500419 1.488005 0.000000 5 C 2.392498 2.720936 2.504902 1.490610 0.000000 6 C 1.380248 2.417932 2.886123 2.493110 1.420275 7 C 4.162005 3.770890 2.503162 1.338769 2.463326 8 C 3.661542 2.471297 1.339519 2.493028 3.770587 9 O 2.912093 2.741153 2.858285 2.462895 1.891945 10 O 3.027156 2.809745 3.899770 4.402609 3.925777 11 S 2.696756 2.100001 2.730955 3.131787 2.934063 12 H 4.864174 4.241422 2.797133 2.134986 3.472153 13 H 4.803517 4.635047 3.500146 2.135545 2.729303 14 H 4.037005 2.743809 2.133703 3.490860 4.638214 15 H 4.567737 3.476143 2.136481 2.783344 4.235140 16 H 3.381102 3.789314 3.484467 2.223432 1.090935 17 H 2.161159 3.417968 3.962777 3.447284 2.179277 18 H 1.090827 2.182781 3.436867 3.936763 3.399934 19 H 2.165435 1.095841 2.194429 3.481431 3.816593 6 7 8 9 10 6 C 0.000000 7 C 3.647578 0.000000 8 C 4.199577 2.988917 0.000000 9 O 2.545638 3.434282 3.990182 0.000000 10 O 3.594732 5.625242 4.814198 2.611251 0.000000 11 S 3.063906 4.274033 3.666373 1.520571 1.444372 12 H 4.560260 1.081880 2.766661 4.254458 6.266687 13 H 4.008971 1.081189 4.069845 3.812721 6.235608 14 H 4.848348 4.068264 1.079516 4.672328 4.952375 15 H 4.896552 2.763690 1.079433 4.570127 5.734500 16 H 2.189176 2.714932 4.671407 2.279710 4.591355 17 H 1.085507 4.462056 5.264659 3.280687 4.171629 18 H 2.159330 5.223821 4.474726 3.811803 3.264610 19 H 3.393557 4.668947 2.672056 3.643493 2.996080 11 12 13 14 15 11 S 0.000000 12 H 4.876454 0.000000 13 H 4.922774 1.804240 0.000000 14 H 4.015203 3.794961 5.149233 0.000000 15 H 4.478421 2.168066 3.795475 1.798871 0.000000 16 H 3.642396 3.793652 2.541283 5.603868 4.981391 17 H 3.897324 5.431347 4.627751 5.900127 5.935974 18 H 3.382663 5.896577 5.852330 4.655310 5.439327 19 H 2.624487 4.972225 5.606343 2.489071 3.751254 16 17 18 19 16 H 0.000000 17 H 2.528242 0.000000 18 H 4.309694 2.523223 0.000000 19 H 4.882754 4.308174 2.472966 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 -0.604706 -0.323171 1.690368 2 6 0 -0.291177 0.855009 0.944455 3 6 0 1.053181 0.918102 0.314946 4 6 0 1.572380 -0.392490 -0.161437 5 6 0 0.643826 -1.539007 0.051174 6 6 0 -0.147182 -1.541588 1.230784 7 6 0 2.769098 -0.572233 -0.734029 8 6 0 1.722872 2.071278 0.188406 9 8 0 -0.625391 -0.853424 -1.172967 10 8 0 -2.758222 0.385378 -0.315624 11 16 0 -1.392354 0.400942 -0.785064 12 1 0 3.479833 0.227821 -0.892874 13 1 0 3.125615 -1.530898 -1.084498 14 1 0 1.346946 3.019179 0.542691 15 1 0 2.697478 2.151061 -0.268709 16 1 0 0.837228 -2.464499 -0.493068 17 1 0 -0.468573 -2.479958 1.671800 18 1 0 -1.295884 -0.256702 2.531652 19 1 0 -0.685832 1.807895 1.314756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6128270 0.9472478 0.8551759 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 348.6723226207 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) = 0.402995836419E-02 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=6.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=5.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=6.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.37D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.03D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.64D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.65D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.31D-09 Max=6.58D-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 -- -1.16114 -1.10611 -1.04265 -1.02128 -0.99822 Alpha occ. eigenvalues -- -0.90183 -0.86129 -0.78024 -0.75640 -0.71964 Alpha occ. eigenvalues -- -0.64125 -0.61737 -0.60928 -0.59004 -0.54949 Alpha occ. eigenvalues -- -0.54319 -0.53003 -0.51988 -0.51248 -0.49421 Alpha occ. eigenvalues -- -0.46732 -0.46130 -0.44823 -0.43788 -0.41980 Alpha occ. eigenvalues -- -0.40861 -0.37707 -0.35660 -0.31164 Alpha virt. eigenvalues -- -0.03644 -0.00952 0.01685 0.02311 0.04929 Alpha virt. eigenvalues -- 0.07226 0.09038 0.12258 0.13006 0.14132 Alpha virt. eigenvalues -- 0.15321 0.15669 0.17740 0.18808 0.19808 Alpha virt. eigenvalues -- 0.20054 0.20380 0.20611 0.21141 0.21406 Alpha virt. eigenvalues -- 0.21797 0.22025 0.23042 0.25396 0.26360 Alpha virt. eigenvalues -- 0.27236 0.27600 0.30762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.971570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.407287 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.890655 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.029661 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.813358 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.362222 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.312570 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.401374 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.648863 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.671567 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.786361 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837952 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841633 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837245 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837399 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854636 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821682 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 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 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.822868 Mulliken charges: 1 1 C 0.028430 2 C -0.407287 3 C 0.109345 4 C -0.029661 5 C 0.186642 6 C -0.362222 7 C -0.312570 8 C -0.401374 9 O -0.648863 10 O -0.671567 11 S 1.213639 12 H 0.162048 13 H 0.158367 14 H 0.162755 15 H 0.162601 16 H 0.145364 17 H 0.178318 18 H 0.148904 19 H 0.177132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177334 2 C -0.230155 3 C 0.109345 4 C -0.029661 5 C 0.332006 6 C -0.183904 7 C 0.007845 8 C -0.076019 9 O -0.648863 10 O -0.671567 11 S 1.213639 APT charges: 1 1 C 0.028430 2 C -0.407287 3 C 0.109345 4 C -0.029661 5 C 0.186642 6 C -0.362222 7 C -0.312570 8 C -0.401374 9 O -0.648863 10 O -0.671567 11 S 1.213639 12 H 0.162048 13 H 0.158367 14 H 0.162755 15 H 0.162601 16 H 0.145364 17 H 0.178318 18 H 0.148904 19 H 0.177132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177334 2 C -0.230155 3 C 0.109345 4 C -0.029661 5 C 0.332006 6 C -0.183904 7 C 0.007845 8 C -0.076019 9 O -0.648863 10 O -0.671567 11 S 1.213639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4926 Y= 0.2847 Z= 0.5735 Tot= 3.5508 N-N= 3.486723226207D+02 E-N=-6.256111531078D+02 KE=-3.443651319404D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.669 -17.732 95.222 -11.236 4.649 65.045 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 -0.000009102 0.000015640 0.000006855 2 6 -0.002753899 -0.001122420 -0.004304714 3 6 0.000010784 -0.000016294 -0.000006461 4 6 0.000000249 0.000012990 -0.000004442 5 6 -0.019497767 0.010494944 -0.018788174 6 6 0.000013580 -0.000012578 -0.000006494 7 6 0.000000509 0.000005792 0.000003531 8 6 -0.000002542 0.000011480 0.000003416 9 8 0.019484532 -0.010523410 0.018777176 10 8 -0.000043057 -0.000002462 0.000012157 11 16 0.002783649 0.001141401 0.004307774 12 1 -0.000002466 -0.000003068 -0.000000872 13 1 0.000000263 -0.000001627 -0.000000762 14 1 0.000002303 0.000000878 -0.000000173 15 1 0.000004039 0.000001370 -0.000001740 16 1 0.000005392 0.000007609 0.000008793 17 1 -0.000002240 -0.000000924 0.000004161 18 1 0.000004043 -0.000004054 -0.000005966 19 1 0.000001730 -0.000005266 -0.000004065 ------------------------------------------------------------------- Cartesian Forces: Max 0.019497767 RMS 0.005527063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033254901 RMS 0.004160899 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07223 0.00238 0.01096 0.01251 0.01569 Eigenvalues --- 0.01753 0.01903 0.01964 0.02080 0.02253 Eigenvalues --- 0.02699 0.03197 0.04370 0.04475 0.05308 Eigenvalues --- 0.06776 0.08495 0.08554 0.08838 0.09402 Eigenvalues --- 0.09994 0.10296 0.10554 0.10714 0.10749 Eigenvalues --- 0.12266 0.14303 0.14679 0.15178 0.16368 Eigenvalues --- 0.22146 0.25619 0.26297 0.26791 0.26927 Eigenvalues --- 0.27134 0.27463 0.27913 0.28013 0.29185 Eigenvalues --- 0.32704 0.36483 0.37294 0.41167 0.43315 Eigenvalues --- 0.48113 0.51372 0.64382 0.76077 0.77310 Eigenvalues --- 1.46187 Eigenvectors required to have negative eigenvalues: R11 R18 R10 R1 D1 1 0.79728 -0.27440 -0.16275 -0.15915 0.15197 D3 D9 D32 A29 D31 1 0.14764 -0.14422 -0.14349 0.13626 -0.13626 RFO step: Lambda0=8.812987220D-03 Lambda=-3.91830081D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05563948 RMS(Int)= 0.00278637 Iteration 2 RMS(Cart)= 0.00349593 RMS(Int)= 0.00128090 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00128090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70092 0.00014 0.00000 -0.06856 -0.06829 2.63262 R2 2.60829 -0.00079 0.00000 0.04727 0.04744 2.65573 R3 2.06136 -0.00001 0.00000 0.00337 0.00337 2.06473 R4 2.80773 0.00015 0.00000 -0.01387 -0.01361 2.79412 R5 2.07084 -0.00001 0.00000 -0.00710 -0.00710 2.06374 R6 2.81192 -0.00068 0.00000 -0.00020 -0.00037 2.81156 R7 2.53132 0.00001 0.00000 0.00294 0.00294 2.53426 R8 2.81684 -0.00073 0.00000 -0.00612 -0.00653 2.81031 R9 2.52991 0.00000 0.00000 0.00261 0.00261 2.53252 R10 2.68393 -0.00084 0.00000 -0.05826 -0.05836 2.62557 R11 3.57526 -0.03325 0.00000 0.12581 0.12581 3.70107 R12 2.06157 -0.00001 0.00000 0.00006 0.00006 2.06163 R13 2.05131 0.00000 0.00000 0.00108 0.00108 2.05239 R14 2.04446 0.00000 0.00000 -0.00096 -0.00096 2.04350 R15 2.04315 0.00000 0.00000 -0.00060 -0.00060 2.04255 R16 2.03999 0.00000 0.00000 -0.00053 -0.00053 2.03946 R17 2.03983 0.00000 0.00000 -0.00042 -0.00042 2.03942 R18 2.87346 0.00066 0.00000 -0.09698 -0.09698 2.77648 R19 2.72947 0.00004 0.00000 -0.02175 -0.02175 2.70772 A1 2.07281 -0.00039 0.00000 0.01638 0.01526 2.08807 A2 2.08433 0.00007 0.00000 0.01376 0.01423 2.09857 A3 2.11838 0.00017 0.00000 -0.03210 -0.03161 2.08677 A4 2.04272 0.00046 0.00000 0.04861 0.04262 2.08534 A5 2.05041 -0.00043 0.00000 0.04023 0.03497 2.08538 A6 2.01762 -0.00032 0.00000 0.01736 0.01116 2.02878 A7 1.99759 -0.00028 0.00000 0.00994 0.00884 2.00643 A8 2.12815 0.00013 0.00000 -0.00626 -0.00574 2.12241 A9 2.15743 0.00015 0.00000 -0.00360 -0.00309 2.15434 A10 1.99812 -0.00129 0.00000 0.01473 0.01299 2.01110 A11 2.17375 0.00066 0.00000 -0.00804 -0.00719 2.16657 A12 2.11131 0.00064 0.00000 -0.00674 -0.00590 2.10541 A13 2.05647 0.00237 0.00000 0.03430 0.03064 2.08711 A14 1.61770 -0.00342 0.00000 -0.04892 -0.04799 1.56972 A15 2.06113 -0.00071 0.00000 -0.01096 -0.01192 2.04921 A16 1.73597 -0.00366 0.00000 -0.04241 -0.04124 1.69473 A17 2.10777 -0.00101 0.00000 0.01098 0.01024 2.11801 A18 1.67454 0.00517 0.00000 -0.00509 -0.00546 1.66908 A19 2.04830 -0.00125 0.00000 0.01232 0.01069 2.05899 A20 2.12902 0.00029 0.00000 -0.03040 -0.02985 2.09917 A21 2.09890 0.00080 0.00000 0.01392 0.01439 2.11330 A22 2.15406 0.00000 0.00000 0.00092 0.00092 2.15498 A23 2.15609 0.00000 0.00000 -0.00094 -0.00094 2.15515 A24 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A25 2.15415 0.00000 0.00000 -0.00025 -0.00025 2.15390 A26 2.15920 0.00000 0.00000 -0.00044 -0.00044 2.15876 A27 1.96980 0.00000 0.00000 0.00066 0.00066 1.97046 A28 2.06263 -0.01477 0.00000 0.01828 0.01828 2.08091 A29 2.15436 -0.00001 0.00000 0.08242 0.08242 2.23678 D1 -0.64854 -0.00117 0.00000 0.12974 0.13063 -0.51792 D2 3.11577 -0.00060 0.00000 -0.04649 -0.04824 3.06752 D3 2.62394 0.00008 0.00000 0.14878 0.15019 2.77412 D4 0.10506 0.00066 0.00000 -0.02745 -0.02869 0.07638 D5 0.02807 0.00099 0.00000 -0.01888 -0.01840 0.00967 D6 -2.98714 0.00230 0.00000 0.01756 0.01745 -2.96969 D7 3.03612 -0.00030 0.00000 -0.03463 -0.03428 3.00184 D8 0.02091 0.00101 0.00000 0.00181 0.00157 0.02248 D9 0.59688 0.00124 0.00000 -0.12349 -0.12441 0.47247 D10 -2.55174 0.00027 0.00000 -0.11151 -0.11233 -2.66407 D11 3.12737 0.00063 0.00000 0.05729 0.05682 -3.09899 D12 -0.02125 -0.00035 0.00000 0.06927 0.06890 0.04765 D13 0.01937 -0.00111 0.00000 0.01605 0.01541 0.03479 D14 -3.11814 -0.00208 0.00000 0.02693 0.02666 -3.09148 D15 -3.11506 -0.00012 0.00000 0.00385 0.00310 -3.11196 D16 0.03062 -0.00110 0.00000 0.01473 0.01434 0.04496 D17 0.01710 0.00053 0.00000 -0.00944 -0.00945 0.00764 D18 -3.13521 0.00053 0.00000 -0.01202 -0.01203 3.13594 D19 -3.13218 -0.00053 0.00000 0.00371 0.00372 -3.12846 D20 -0.00129 -0.00053 0.00000 0.00112 0.00113 -0.00016 D21 -0.62630 0.00005 0.00000 0.09614 0.09648 -0.52982 D22 1.15700 -0.00562 0.00000 0.02633 0.02599 1.18299 D23 2.87086 -0.00169 0.00000 -0.00755 -0.00688 2.86398 D24 2.51138 0.00099 0.00000 0.08567 0.08565 2.59703 D25 -1.98851 -0.00469 0.00000 0.01587 0.01516 -1.97335 D26 -0.27465 -0.00075 0.00000 -0.01802 -0.01770 -0.29236 D27 0.01345 0.00051 0.00000 -0.00130 -0.00144 0.01201 D28 -3.12913 0.00052 0.00000 -0.00240 -0.00254 -3.13167 D29 -3.12381 -0.00052 0.00000 0.01020 0.01034 -3.11347 D30 0.01679 -0.00051 0.00000 0.00910 0.00924 0.02603 D31 0.61943 0.00000 0.00000 -0.09790 -0.09828 0.52115 D32 -2.64625 -0.00133 0.00000 -0.13706 -0.13780 -2.78406 D33 -1.09359 0.00542 0.00000 -0.02605 -0.02559 -1.11917 D34 1.92392 0.00409 0.00000 -0.06521 -0.06511 1.85881 D35 -2.88765 0.00188 0.00000 0.00421 0.00480 -2.88285 D36 0.12985 0.00055 0.00000 -0.03495 -0.03472 0.09513 D37 -1.21579 0.00005 0.00000 -0.00234 -0.00219 -1.21798 D38 0.85747 0.00121 0.00000 0.01606 0.01589 0.87336 D39 2.99722 0.00069 0.00000 0.01636 0.01637 3.01360 D40 -1.79004 -0.00001 0.00000 -0.04458 -0.04458 -1.83462 Item Value Threshold Converged? Maximum Force 0.033255 0.000450 NO RMS Force 0.004161 0.000300 NO Maximum Displacement 0.194609 0.001800 NO RMS Displacement 0.055414 0.001200 NO Predicted change in Energy= 2.761690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604090 -0.321902 1.707135 2 6 0 -0.238366 0.849353 1.047438 3 6 0 1.059369 0.912113 0.341631 4 6 0 1.575342 -0.397127 -0.141323 5 6 0 0.688191 -1.562381 0.117080 6 6 0 -0.138836 -1.560547 1.233516 7 6 0 2.756437 -0.560561 -0.753133 8 6 0 1.708662 2.072356 0.166328 9 8 0 -0.618868 -0.846355 -1.153631 10 8 0 -2.737473 0.476779 -0.396007 11 16 0 -1.368276 0.368123 -0.804169 12 1 0 3.447793 0.249384 -0.941234 13 1 0 3.117117 -1.515763 -1.107798 14 1 0 1.339672 3.020224 0.527085 15 1 0 2.658777 2.156261 -0.338590 16 1 0 0.887941 -2.478959 -0.439868 17 1 0 -0.540112 -2.486226 1.635591 18 1 0 -1.357468 -0.295669 2.498039 19 1 0 -0.656680 1.803594 1.374673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393124 0.000000 3 C 2.480825 1.478586 0.000000 4 C 2.858738 2.501281 1.487811 0.000000 5 C 2.395215 2.746003 2.512233 1.487154 0.000000 6 C 1.405353 2.419122 2.888806 2.486390 1.389391 7 C 4.171693 3.768124 2.499463 1.340151 2.457347 8 C 3.668158 2.462318 1.341073 2.492142 3.775592 9 O 2.908480 2.804445 2.853856 2.457871 1.958520 10 O 3.100390 2.909962 3.892252 4.407828 4.019528 11 S 2.714178 2.221875 2.739022 3.112854 2.967255 12 H 4.874216 4.231140 2.790971 2.136329 3.466687 13 H 4.816278 4.636602 3.497106 2.135998 2.720695 14 H 4.042343 2.733798 2.134735 3.490071 4.646805 15 H 4.579584 3.467350 2.137455 2.780744 4.233101 16 H 3.389495 3.815535 3.484178 2.212618 1.090966 17 H 2.166451 3.400451 3.972578 3.463655 2.160577 18 H 1.092609 2.160488 3.456867 3.946885 3.385003 19 H 2.151983 1.092083 2.192427 3.481859 3.836666 6 7 8 9 10 6 C 0.000000 7 C 3.650938 0.000000 8 C 4.213090 2.979177 0.000000 9 O 2.537513 3.410976 3.959616 0.000000 10 O 3.682249 5.602379 4.757121 2.610204 0.000000 11 S 3.063242 4.228276 3.648811 1.469249 1.432865 12 H 4.568292 1.081373 2.752180 4.217046 6.213412 13 H 4.010609 1.080873 4.059771 3.795760 6.225198 14 H 4.865027 4.058103 1.079237 4.648775 4.893293 15 H 4.910480 2.750002 1.079213 4.519175 5.651855 16 H 2.167479 2.696231 4.664282 2.333522 4.677813 17 H 1.086079 4.503489 5.291161 3.236532 4.211316 18 H 2.164254 5.250190 4.521678 3.766096 3.297968 19 H 3.406689 4.665421 2.669677 3.662783 3.037342 11 12 13 14 15 11 S 0.000000 12 H 4.819482 0.000000 13 H 4.874420 1.803561 0.000000 14 H 4.017320 3.778582 5.138806 0.000000 15 H 4.430729 2.149862 3.779618 1.798850 0.000000 16 H 3.650905 3.774661 2.518552 5.601792 4.963002 17 H 3.845204 5.479687 4.673682 5.923121 5.973522 18 H 3.368280 5.934324 5.874742 4.706843 5.494420 19 H 2.704496 4.962427 5.605563 2.486768 3.748586 16 17 18 19 16 H 0.000000 17 H 2.519309 0.000000 18 H 4.294172 2.492073 0.000000 19 H 4.900885 4.299328 2.481927 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 -0.595097 -0.383058 1.698718 2 6 0 -0.249184 0.812873 1.073507 3 6 0 1.040834 0.913339 0.357981 4 6 0 1.566996 -0.373674 -0.171482 5 6 0 0.695749 -1.556898 0.057721 6 6 0 -0.120363 -1.600409 1.181321 7 6 0 2.743881 -0.503639 -0.799223 8 6 0 1.675114 2.086116 0.213892 9 8 0 -0.631674 -0.816015 -1.177124 10 8 0 -2.757779 0.457339 -0.357726 11 16 0 -1.391460 0.377820 -0.781935 12 1 0 3.424091 0.319944 -0.967721 13 1 0 3.111974 -1.442735 -1.187671 14 1 0 1.298855 3.017591 0.608272 15 1 0 2.619261 2.197228 -0.296932 16 1 0 0.900525 -2.452819 -0.530156 17 1 0 -0.507127 -2.543095 1.557254 18 1 0 -1.341008 -0.390924 2.497059 19 1 0 -0.675160 1.751210 1.435048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5823256 0.9472499 0.8592444 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 348.3995183280 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014372 -0.001781 -0.004282 Ang= -1.73 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) = 0.676352456327E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 -0.001975082 -0.000932990 0.002707529 2 6 0.000970385 0.002850196 0.001442788 3 6 0.001861610 0.000361186 -0.000707513 4 6 0.001445119 -0.000098011 -0.000042558 5 6 -0.002409217 0.001751961 -0.005302536 6 6 -0.000994326 -0.001912709 0.001203861 7 6 -0.000130044 0.000271350 0.000110359 8 6 -0.000222353 -0.000206208 0.000098380 9 8 0.005098498 -0.007126594 0.000480982 10 8 -0.000467358 -0.000086584 -0.000106227 11 16 -0.003826726 0.004650733 -0.000939480 12 1 -0.000046568 -0.000054719 -0.000070644 13 1 -0.000023259 0.000022905 0.000048002 14 1 -0.000021875 0.000075266 -0.000004164 15 1 0.000076178 -0.000023530 -0.000046796 16 1 0.000435910 -0.000280882 0.000309662 17 1 0.000246903 -0.000164051 0.000158322 18 1 0.000284201 0.000095184 0.000174113 19 1 -0.000301996 0.000807497 0.000485922 ------------------------------------------------------------------- Cartesian Forces: Max 0.007126594 RMS 0.001819724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008166131 RMS 0.001623872 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.07123 0.00238 0.01057 0.01243 0.01504 Eigenvalues --- 0.01755 0.01915 0.01969 0.02062 0.02183 Eigenvalues --- 0.02691 0.03157 0.04344 0.04468 0.05133 Eigenvalues --- 0.06748 0.08494 0.08559 0.08940 0.09312 Eigenvalues --- 0.09951 0.10292 0.10545 0.10708 0.10745 Eigenvalues --- 0.12259 0.14294 0.14658 0.15160 0.16370 Eigenvalues --- 0.22171 0.25619 0.26299 0.26791 0.26927 Eigenvalues --- 0.27146 0.27459 0.27913 0.28013 0.29172 Eigenvalues --- 0.32695 0.36464 0.37275 0.41153 0.43311 Eigenvalues --- 0.48086 0.51329 0.64393 0.76077 0.77309 Eigenvalues --- 1.46575 Eigenvectors required to have negative eigenvalues: R11 R18 D1 R10 R1 1 0.79538 -0.25646 0.16330 -0.15869 -0.15586 D9 D3 D32 D31 D21 1 -0.15576 0.15399 -0.14229 -0.14213 0.13875 RFO step: Lambda0=1.502575563D-04 Lambda=-5.59062171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01963434 RMS(Int)= 0.00026328 Iteration 2 RMS(Cart)= 0.00042682 RMS(Int)= 0.00014541 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 0.00328 0.00000 -0.00962 -0.00958 2.62305 R2 2.65573 0.00269 0.00000 0.01222 0.01224 2.66797 R3 2.06473 -0.00007 0.00000 -0.00074 -0.00074 2.06400 R4 2.79412 0.00218 0.00000 -0.00127 -0.00122 2.79290 R5 2.06374 0.00097 0.00000 -0.00129 -0.00129 2.06245 R6 2.81156 0.00112 0.00000 -0.00011 -0.00013 2.81142 R7 2.53426 -0.00022 0.00000 0.00059 0.00059 2.53485 R8 2.81031 0.00148 0.00000 0.00082 0.00076 2.81107 R9 2.53252 -0.00025 0.00000 -0.00023 -0.00023 2.53228 R10 2.62557 0.00336 0.00000 -0.00370 -0.00373 2.62184 R11 3.70107 -0.00111 0.00000 -0.00060 -0.00060 3.70046 R12 2.06163 0.00016 0.00000 0.00154 0.00154 2.06317 R13 2.05239 0.00011 0.00000 -0.00069 -0.00069 2.05170 R14 2.04350 -0.00006 0.00000 -0.00037 -0.00037 2.04313 R15 2.04255 -0.00004 0.00000 -0.00003 -0.00003 2.04252 R16 2.03946 0.00007 0.00000 0.00011 0.00011 2.03957 R17 2.03942 0.00009 0.00000 0.00022 0.00022 2.03964 R18 2.77648 0.00571 0.00000 0.00714 0.00714 2.78362 R19 2.70772 0.00041 0.00000 -0.00552 -0.00552 2.70220 A1 2.08807 -0.00037 0.00000 0.00172 0.00167 2.08973 A2 2.09857 0.00021 0.00000 0.00329 0.00331 2.10187 A3 2.08677 0.00029 0.00000 -0.00460 -0.00458 2.08220 A4 2.08534 -0.00068 0.00000 0.01338 0.01272 2.09806 A5 2.08538 0.00029 0.00000 0.00843 0.00770 2.09308 A6 2.02878 0.00042 0.00000 0.00466 0.00387 2.03264 A7 2.00643 0.00071 0.00000 0.00391 0.00386 2.01029 A8 2.12241 -0.00040 0.00000 -0.00304 -0.00301 2.11940 A9 2.15434 -0.00031 0.00000 -0.00087 -0.00084 2.15350 A10 2.01110 0.00092 0.00000 0.00086 0.00070 2.01181 A11 2.16657 -0.00069 0.00000 -0.00173 -0.00166 2.16491 A12 2.10541 -0.00024 0.00000 0.00087 0.00095 2.10636 A13 2.08711 -0.00137 0.00000 0.00751 0.00733 2.09444 A14 1.56972 0.00226 0.00000 0.00762 0.00766 1.57737 A15 2.04921 0.00047 0.00000 -0.00535 -0.00528 2.04393 A16 1.69473 0.00264 0.00000 -0.00319 -0.00321 1.69152 A17 2.11801 0.00048 0.00000 -0.00362 -0.00354 2.11447 A18 1.66908 -0.00330 0.00000 0.00166 0.00166 1.67074 A19 2.05899 0.00078 0.00000 0.00128 0.00115 2.06013 A20 2.09917 0.00000 0.00000 -0.00260 -0.00254 2.09662 A21 2.11330 -0.00060 0.00000 0.00102 0.00109 2.11439 A22 2.15498 0.00007 0.00000 0.00082 0.00082 2.15580 A23 2.15515 -0.00006 0.00000 -0.00068 -0.00068 2.15447 A24 1.97305 -0.00001 0.00000 -0.00014 -0.00014 1.97291 A25 2.15390 0.00005 0.00000 0.00008 0.00008 2.15399 A26 2.15876 -0.00005 0.00000 -0.00030 -0.00030 2.15846 A27 1.97046 0.00001 0.00000 0.00021 0.00021 1.97067 A28 2.08091 0.00817 0.00000 -0.00690 -0.00690 2.07401 A29 2.23678 -0.00038 0.00000 0.00615 0.00615 2.24293 D1 -0.51792 0.00072 0.00000 0.04092 0.04100 -0.47691 D2 3.06752 0.00056 0.00000 -0.02655 -0.02671 3.04081 D3 2.77412 -0.00025 0.00000 0.03819 0.03831 2.81243 D4 0.07638 -0.00041 0.00000 -0.02929 -0.02941 0.04697 D5 0.00967 -0.00044 0.00000 -0.00653 -0.00647 0.00320 D6 -2.96969 -0.00156 0.00000 -0.00458 -0.00452 -2.97421 D7 3.00184 0.00052 0.00000 -0.00313 -0.00313 2.99871 D8 0.02248 -0.00061 0.00000 -0.00118 -0.00118 0.02130 D9 0.47247 -0.00062 0.00000 -0.04478 -0.04491 0.42756 D10 -2.66407 0.00000 0.00000 -0.04639 -0.04651 -2.71058 D11 -3.09899 -0.00048 0.00000 0.02141 0.02139 -3.07760 D12 0.04765 0.00013 0.00000 0.01980 0.01979 0.06744 D13 0.03479 0.00078 0.00000 0.01800 0.01792 0.05270 D14 -3.09148 0.00136 0.00000 0.01822 0.01818 -3.07330 D15 -3.11196 0.00015 0.00000 0.01964 0.01955 -3.09241 D16 0.04496 0.00073 0.00000 0.01986 0.01981 0.06477 D17 0.00764 -0.00035 0.00000 0.00036 0.00036 0.00800 D18 3.13594 -0.00033 0.00000 -0.00040 -0.00040 3.13554 D19 -3.12846 0.00031 0.00000 -0.00140 -0.00139 -3.12985 D20 -0.00016 0.00033 0.00000 -0.00216 -0.00215 -0.00231 D21 -0.52982 -0.00042 0.00000 0.01491 0.01491 -0.51491 D22 1.18299 0.00381 0.00000 0.01620 0.01625 1.19924 D23 2.86398 0.00129 0.00000 0.02175 0.02177 2.88576 D24 2.59703 -0.00099 0.00000 0.01467 0.01463 2.61166 D25 -1.97335 0.00324 0.00000 0.01597 0.01597 -1.95738 D26 -0.29236 0.00073 0.00000 0.02151 0.02150 -0.27086 D27 0.01201 -0.00036 0.00000 -0.00075 -0.00078 0.01124 D28 -3.13167 -0.00032 0.00000 -0.00102 -0.00104 -3.13271 D29 -3.11347 0.00024 0.00000 -0.00052 -0.00050 -3.11396 D30 0.02603 0.00028 0.00000 -0.00078 -0.00076 0.02527 D31 0.52115 0.00018 0.00000 -0.02198 -0.02195 0.49919 D32 -2.78406 0.00138 0.00000 -0.02430 -0.02428 -2.80833 D33 -1.11917 -0.00375 0.00000 -0.03023 -0.03021 -1.14938 D34 1.85881 -0.00255 0.00000 -0.03255 -0.03253 1.82628 D35 -2.88285 -0.00162 0.00000 -0.02927 -0.02927 -2.91212 D36 0.09513 -0.00042 0.00000 -0.03159 -0.03159 0.06354 D37 -1.21798 0.00026 0.00000 0.01807 0.01816 -1.19982 D38 0.87336 -0.00061 0.00000 0.02652 0.02643 0.89980 D39 3.01360 -0.00029 0.00000 0.02252 0.02251 3.03611 D40 -1.83462 -0.00047 0.00000 -0.02765 -0.02765 -1.86228 Item Value Threshold Converged? Maximum Force 0.008166 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.079254 0.001800 NO RMS Displacement 0.019711 0.001200 NO Predicted change in Energy=-2.096902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603546 -0.322138 1.721285 2 6 0 -0.216220 0.851477 1.089377 3 6 0 1.064356 0.912466 0.354048 4 6 0 1.575696 -0.395789 -0.136234 5 6 0 0.689495 -1.561835 0.124155 6 6 0 -0.145577 -1.564812 1.232116 7 6 0 2.752945 -0.556467 -0.755863 8 6 0 1.703998 2.075184 0.158450 9 8 0 -0.620049 -0.868944 -1.156293 10 8 0 -2.730164 0.495826 -0.433503 11 16 0 -1.360414 0.359497 -0.820722 12 1 0 3.443003 0.253831 -0.946082 13 1 0 3.111533 -1.510645 -1.115321 14 1 0 1.338749 3.023126 0.522976 15 1 0 2.642413 2.160748 -0.367865 16 1 0 0.902734 -2.481162 -0.424807 17 1 0 -0.562865 -2.489748 1.618301 18 1 0 -1.365095 -0.303614 2.503999 19 1 0 -0.641861 1.805693 1.404745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388057 0.000000 3 C 2.485051 1.477939 0.000000 4 C 2.864419 2.503749 1.487742 0.000000 5 C 2.399922 2.752462 2.513073 1.487554 0.000000 6 C 1.411829 2.421532 2.893414 2.490336 1.387419 7 C 4.178182 3.768708 2.498199 1.340027 2.458256 8 C 3.676189 2.459943 1.341385 2.491788 3.776016 9 O 2.929116 2.857614 2.879543 2.466919 1.958201 10 O 3.136029 2.960670 3.897718 4.407241 4.029766 11 S 2.738480 2.280286 2.750521 3.108010 2.964192 12 H 4.880691 4.229679 2.789642 2.136515 3.467543 13 H 4.822934 4.638346 3.495918 2.135488 2.721247 14 H 4.049599 2.730348 2.135115 3.489941 4.647844 15 H 4.589719 3.465477 2.137670 2.779824 4.232446 16 H 3.396464 3.827701 3.485605 2.210188 1.091784 17 H 2.170436 3.400546 3.977593 3.469366 2.159144 18 H 1.092219 2.157616 3.464588 3.953173 3.386462 19 H 2.151588 1.091400 2.193853 3.484063 3.840919 6 7 8 9 10 6 C 0.000000 7 C 3.656535 0.000000 8 C 4.221760 2.976885 0.000000 9 O 2.532558 3.411022 3.974623 0.000000 10 O 3.701432 5.592470 4.744109 2.614882 0.000000 11 S 3.064789 4.214608 3.645954 1.473029 1.429943 12 H 4.574922 1.081178 2.749810 4.220569 6.199136 13 H 4.015241 1.080857 4.057317 3.786577 6.214195 14 H 4.873939 4.055720 1.079296 4.669587 4.884481 15 H 4.920632 2.747002 1.079330 4.521538 5.625021 16 H 2.164265 2.690229 4.662885 2.335205 4.696858 17 H 1.085715 4.513184 5.301739 3.213822 4.221461 18 H 2.166918 5.258222 4.536476 3.777887 3.336380 19 H 3.411217 4.666126 2.670005 3.703116 3.075047 11 12 13 14 15 11 S 0.000000 12 H 4.806215 0.000000 13 H 4.856185 1.803300 0.000000 14 H 4.023174 3.775581 5.136327 0.000000 15 H 4.412733 2.147466 3.775962 1.799120 0.000000 16 H 3.653481 3.768937 2.509484 5.602284 4.957525 17 H 3.834464 5.490926 4.683219 5.933604 5.987135 18 H 3.390207 5.944040 5.881888 4.722545 5.511879 19 H 2.749637 4.961932 5.606852 2.486459 3.748955 16 17 18 19 16 H 0.000000 17 H 2.514428 0.000000 18 H 4.296821 2.491429 0.000000 19 H 4.910209 4.301471 2.486082 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 -0.585741 -0.379592 1.719563 2 6 0 -0.219402 0.816675 1.118363 3 6 0 1.048091 0.912448 0.364313 4 6 0 1.562646 -0.375096 -0.174983 5 6 0 0.691233 -1.556890 0.063383 6 6 0 -0.125106 -1.602121 1.184309 7 6 0 2.730721 -0.505435 -0.818634 8 6 0 1.674104 2.086602 0.194654 9 8 0 -0.645625 -0.836736 -1.173040 10 8 0 -2.755272 0.485154 -0.373288 11 16 0 -1.391053 0.373714 -0.787082 12 1 0 3.410335 0.316787 -0.994765 13 1 0 3.091626 -1.444583 -1.213602 14 1 0 1.306681 3.019298 0.594601 15 1 0 2.602783 2.197244 -0.344111 16 1 0 0.903332 -2.456664 -0.517489 17 1 0 -0.527707 -2.542475 1.548210 18 1 0 -1.334207 -0.392529 2.514909 19 1 0 -0.648086 1.756607 1.470374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5623867 0.9445510 0.8598788 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 347.9126665531 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001281 -0.001819 0.001519 Ang= 0.31 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) = 0.651180234286E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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 -0.000841830 -0.000626195 0.000477700 2 6 0.000126801 0.000897271 0.000420400 3 6 0.000659273 0.000308779 -0.000178833 4 6 0.000276587 -0.000030429 0.000460779 5 6 -0.000346068 -0.000433802 -0.001098346 6 6 0.000085774 -0.000090488 0.000115358 7 6 -0.000017480 0.000026414 0.000044082 8 6 -0.000007283 -0.000123199 0.000083207 9 8 -0.000408745 0.000770983 0.000493641 10 8 -0.000531567 -0.000050655 0.000171530 11 16 0.000313932 -0.001282510 -0.002205118 12 1 -0.000014366 -0.000003017 -0.000022892 13 1 -0.000001459 -0.000001014 0.000012417 14 1 0.000001150 0.000021080 0.000002823 15 1 0.000010448 -0.000001122 -0.000022407 16 1 -0.000063727 0.000055390 0.000023648 17 1 0.000320097 -0.000027786 0.000271322 18 1 0.000274053 0.000095253 0.000213707 19 1 0.000164409 0.000495045 0.000736981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205118 RMS 0.000492115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005462735 RMS 0.000904027 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07639 0.00231 0.01189 0.01254 0.01525 Eigenvalues --- 0.01760 0.01903 0.01947 0.02082 0.02125 Eigenvalues --- 0.02683 0.03282 0.04362 0.04468 0.05196 Eigenvalues --- 0.06749 0.08493 0.08558 0.08934 0.09224 Eigenvalues --- 0.09914 0.10291 0.10542 0.10703 0.10742 Eigenvalues --- 0.12274 0.14286 0.14641 0.15151 0.16365 Eigenvalues --- 0.22140 0.25620 0.26298 0.26791 0.26928 Eigenvalues --- 0.27182 0.27458 0.27913 0.28024 0.29240 Eigenvalues --- 0.32709 0.36454 0.37261 0.41137 0.43338 Eigenvalues --- 0.48070 0.51307 0.64318 0.76076 0.77307 Eigenvalues --- 1.46089 Eigenvectors required to have negative eigenvalues: R11 R18 D1 D9 R10 1 0.77678 -0.27093 0.17803 -0.17148 -0.15979 D3 R1 R2 D31 D32 1 0.15977 -0.15876 0.14410 -0.14218 -0.13993 RFO step: Lambda0=1.571597406D-05 Lambda=-1.05084172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01053042 RMS(Int)= 0.00003771 Iteration 2 RMS(Cart)= 0.00006526 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62305 0.00099 0.00000 -0.00016 -0.00016 2.62289 R2 2.66797 0.00079 0.00000 0.00071 0.00071 2.66868 R3 2.06400 -0.00004 0.00000 -0.00042 -0.00042 2.06357 R4 2.79290 0.00074 0.00000 -0.00034 -0.00035 2.79255 R5 2.06245 0.00058 0.00000 0.00033 0.00033 2.06278 R6 2.81142 0.00060 0.00000 0.00024 0.00023 2.81166 R7 2.53485 -0.00010 0.00000 0.00006 0.00006 2.53491 R8 2.81107 0.00050 0.00000 0.00159 0.00158 2.81265 R9 2.53228 -0.00005 0.00000 -0.00025 -0.00025 2.53203 R10 2.62184 0.00077 0.00000 0.00171 0.00171 2.62355 R11 3.70046 0.00123 0.00000 -0.02032 -0.02032 3.68015 R12 2.06317 -0.00007 0.00000 -0.00018 -0.00018 2.06299 R13 2.05170 0.00000 0.00000 -0.00046 -0.00046 2.05125 R14 2.04313 -0.00001 0.00000 0.00000 0.00000 2.04313 R15 2.04252 0.00000 0.00000 -0.00002 -0.00002 2.04251 R16 2.03957 0.00002 0.00000 0.00002 0.00002 2.03959 R17 2.03964 0.00002 0.00000 -0.00002 -0.00002 2.03962 R18 2.78362 -0.00147 0.00000 -0.00376 -0.00376 2.77986 R19 2.70220 0.00055 0.00000 -0.00031 -0.00031 2.70189 A1 2.08973 0.00010 0.00000 0.00113 0.00112 2.09085 A2 2.10187 -0.00006 0.00000 -0.00027 -0.00028 2.10159 A3 2.08220 0.00006 0.00000 0.00036 0.00035 2.08255 A4 2.09806 -0.00065 0.00000 0.00156 0.00152 2.09958 A5 2.09308 0.00023 0.00000 -0.00002 -0.00002 2.09306 A6 2.03264 0.00030 0.00000 0.00142 0.00143 2.03407 A7 2.01029 0.00022 0.00000 0.00037 0.00033 2.01062 A8 2.11940 -0.00007 0.00000 0.00027 0.00029 2.11969 A9 2.15350 -0.00015 0.00000 -0.00064 -0.00062 2.15288 A10 2.01181 0.00070 0.00000 0.00044 0.00041 2.01222 A11 2.16491 -0.00038 0.00000 -0.00008 -0.00007 2.16484 A12 2.10636 -0.00033 0.00000 -0.00038 -0.00036 2.10600 A13 2.09444 -0.00118 0.00000 -0.00413 -0.00417 2.09027 A14 1.57737 0.00122 0.00000 0.00893 0.00895 1.58632 A15 2.04393 0.00050 0.00000 0.00024 0.00021 2.04414 A16 1.69152 0.00170 0.00000 0.00344 0.00346 1.69497 A17 2.11447 0.00044 0.00000 0.00043 0.00040 2.11487 A18 1.67074 -0.00204 0.00000 0.00082 0.00081 1.67155 A19 2.06013 0.00071 0.00000 -0.00002 -0.00002 2.06012 A20 2.09662 -0.00021 0.00000 0.00039 0.00039 2.09701 A21 2.11439 -0.00040 0.00000 0.00027 0.00026 2.11465 A22 2.15580 0.00001 0.00000 0.00003 0.00003 2.15583 A23 2.15447 -0.00001 0.00000 0.00003 0.00003 2.15450 A24 1.97291 0.00000 0.00000 -0.00006 -0.00006 1.97285 A25 2.15399 0.00002 0.00000 -0.00008 -0.00008 2.15391 A26 2.15846 -0.00001 0.00000 0.00006 0.00006 2.15852 A27 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.07401 0.00546 0.00000 0.00375 0.00375 2.07776 A29 2.24293 -0.00027 0.00000 0.00192 0.00192 2.24485 D1 -0.47691 0.00030 0.00000 0.00884 0.00885 -0.46806 D2 3.04081 0.00063 0.00000 -0.00046 -0.00045 3.04036 D3 2.81243 -0.00043 0.00000 -0.00080 -0.00080 2.81163 D4 0.04697 -0.00010 0.00000 -0.01011 -0.01010 0.03687 D5 0.00320 -0.00033 0.00000 -0.00564 -0.00564 -0.00245 D6 -2.97421 -0.00100 0.00000 -0.00997 -0.00998 -2.98419 D7 2.99871 0.00038 0.00000 0.00384 0.00385 3.00256 D8 0.02130 -0.00029 0.00000 -0.00048 -0.00048 0.02081 D9 0.42756 -0.00032 0.00000 -0.01510 -0.01509 0.41247 D10 -2.71058 0.00012 0.00000 -0.01718 -0.01718 -2.72776 D11 -3.07760 -0.00064 0.00000 -0.00641 -0.00640 -3.08400 D12 0.06744 -0.00019 0.00000 -0.00849 -0.00848 0.05896 D13 0.05270 0.00042 0.00000 0.01738 0.01738 0.07009 D14 -3.07330 0.00081 0.00000 0.01881 0.01882 -3.05448 D15 -3.09241 -0.00004 0.00000 0.01950 0.01951 -3.07290 D16 0.06477 0.00035 0.00000 0.02094 0.02095 0.08572 D17 0.00800 -0.00024 0.00000 0.00186 0.00186 0.00986 D18 3.13554 -0.00023 0.00000 0.00189 0.00189 3.13743 D19 -3.12985 0.00024 0.00000 -0.00040 -0.00040 -3.13025 D20 -0.00231 0.00025 0.00000 -0.00036 -0.00036 -0.00268 D21 -0.51491 -0.00025 0.00000 -0.01432 -0.01431 -0.52922 D22 1.19924 0.00232 0.00000 -0.00549 -0.00550 1.19374 D23 2.88576 0.00068 0.00000 0.00006 0.00006 2.88581 D24 2.61166 -0.00063 0.00000 -0.01570 -0.01569 2.59597 D25 -1.95738 0.00195 0.00000 -0.00687 -0.00688 -1.96425 D26 -0.27086 0.00031 0.00000 -0.00132 -0.00132 -0.27218 D27 0.01124 -0.00022 0.00000 0.00024 0.00025 0.01148 D28 -3.13271 -0.00021 0.00000 -0.00045 -0.00045 -3.13316 D29 -3.11396 0.00018 0.00000 0.00175 0.00175 -3.11222 D30 0.02527 0.00019 0.00000 0.00105 0.00105 0.02632 D31 0.49919 0.00021 0.00000 0.00786 0.00784 0.50704 D32 -2.80833 0.00091 0.00000 0.01224 0.01223 -2.79610 D33 -1.14938 -0.00201 0.00000 -0.00390 -0.00390 -1.15328 D34 1.82628 -0.00132 0.00000 0.00048 0.00049 1.82677 D35 -2.91212 -0.00077 0.00000 -0.00718 -0.00718 -2.91930 D36 0.06354 -0.00007 0.00000 -0.00279 -0.00279 0.06075 D37 -1.19982 0.00039 0.00000 0.00873 0.00872 -1.19110 D38 0.89980 -0.00049 0.00000 0.00612 0.00613 0.90592 D39 3.03611 -0.00013 0.00000 0.00740 0.00740 3.04351 D40 -1.86228 0.00007 0.00000 -0.00483 -0.00483 -1.86710 Item Value Threshold Converged? Maximum Force 0.005463 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.037172 0.001800 NO RMS Displacement 0.010537 0.001200 NO Predicted change in Energy=-4.487715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601114 -0.324739 1.724217 2 6 0 -0.210844 0.852060 1.100277 3 6 0 1.063686 0.913468 0.354917 4 6 0 1.574324 -0.395070 -0.135717 5 6 0 0.682140 -1.559930 0.114124 6 6 0 -0.147510 -1.566355 1.227265 7 6 0 2.756260 -0.557947 -0.745483 8 6 0 1.698484 2.077039 0.148688 9 8 0 -0.623555 -0.870902 -1.155901 10 8 0 -2.729964 0.502784 -0.441913 11 16 0 -1.360381 0.358916 -0.826367 12 1 0 3.451151 0.250344 -0.926411 13 1 0 3.114583 -1.512205 -1.104964 14 1 0 1.334141 3.025480 0.512850 15 1 0 2.631694 2.162939 -0.386728 16 1 0 0.896607 -2.478093 -0.436117 17 1 0 -0.560873 -2.492396 1.614344 18 1 0 -1.355614 -0.308048 2.513463 19 1 0 -0.634082 1.805350 1.422218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387973 0.000000 3 C 2.485900 1.477754 0.000000 4 C 2.863011 2.503964 1.487866 0.000000 5 C 2.401008 2.754562 2.514211 1.488392 0.000000 6 C 1.412207 2.422574 2.894393 2.488843 1.388325 7 C 4.174418 3.768110 2.498149 1.339894 2.458631 8 C 3.679536 2.460006 1.341416 2.491510 3.776466 9 O 2.931532 2.868669 2.883284 2.469384 1.947450 10 O 3.147843 2.974275 3.898125 4.407583 4.025720 11 S 2.747608 2.297081 2.753009 3.107729 2.956076 12 H 4.876208 4.228443 2.789539 2.136408 3.468029 13 H 4.818792 4.638028 3.495901 2.135376 2.721256 14 H 4.054207 2.730532 2.135107 3.489769 4.648664 15 H 4.593004 3.465488 2.137724 2.779289 4.232182 16 H 3.398110 3.831041 3.486594 2.211001 1.091689 17 H 2.170813 3.401789 3.978097 3.467067 2.159915 18 H 1.091997 2.157184 3.464742 3.950982 3.387695 19 H 2.151643 1.091576 2.194767 3.485121 3.843002 6 7 8 9 10 6 C 0.000000 7 C 3.652465 0.000000 8 C 4.224375 2.976841 0.000000 9 O 2.527796 3.418995 3.972930 0.000000 10 O 3.706287 5.596067 4.736902 2.614145 0.000000 11 S 3.065148 4.218283 3.641336 1.471040 1.429777 12 H 4.570457 1.081177 2.750362 4.232385 6.205212 13 H 4.010421 1.080848 4.057050 3.793091 6.217601 14 H 4.877564 4.055462 1.079305 4.668950 4.877758 15 H 4.923066 2.747261 1.079319 4.515801 5.613069 16 H 2.165246 2.690907 4.661999 2.326380 4.694431 17 H 1.085472 4.507133 5.304015 3.210518 4.231341 18 H 2.167292 5.252683 4.539638 3.783774 3.358651 19 H 3.412206 4.666746 2.671434 3.716064 3.092634 11 12 13 14 15 11 S 0.000000 12 H 4.813796 0.000000 13 H 4.858397 1.803258 0.000000 14 H 4.020511 3.775524 5.135940 0.000000 15 H 4.402776 2.149602 3.775677 1.799127 0.000000 16 H 3.646219 3.769676 2.509923 5.601901 4.955013 17 H 3.837481 5.484013 4.675937 5.937282 5.989066 18 H 3.405779 5.937131 5.875855 4.727541 5.515026 19 H 2.770526 4.962180 5.607612 2.487885 3.750393 16 17 18 19 16 H 0.000000 17 H 2.515719 0.000000 18 H 4.299025 2.492269 0.000000 19 H 4.913685 4.302661 2.485533 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 -0.577181 -0.386942 1.724767 2 6 0 -0.210501 0.813901 1.133168 3 6 0 1.048414 0.913053 0.365666 4 6 0 1.561657 -0.373154 -0.178393 5 6 0 0.685681 -1.554688 0.049538 6 6 0 -0.121718 -1.606635 1.177747 7 6 0 2.732809 -0.503612 -0.816123 8 6 0 1.667941 2.089233 0.186271 9 8 0 -0.651331 -0.836992 -1.171064 10 8 0 -2.756169 0.490685 -0.370633 11 16 0 -1.393144 0.373618 -0.786230 12 1 0 3.416286 0.317271 -0.983316 13 1 0 3.093002 -1.441671 -1.214290 14 1 0 1.301877 3.021261 0.589037 15 1 0 2.589533 2.202399 -0.363993 16 1 0 0.897941 -2.451775 -0.535239 17 1 0 -0.518544 -2.549211 1.541517 18 1 0 -1.316065 -0.404227 2.528637 19 1 0 -0.636327 1.751586 1.495052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592182 0.9442175 0.8596021 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 347.8330902553 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001081 -0.001072 -0.000168 Ang= -0.18 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) = 0.645626313610E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.000046896 -0.000206128 0.000248178 2 6 -0.000247848 0.000123558 -0.000061840 3 6 0.000167513 0.000160095 -0.000100428 4 6 -0.000052444 -0.000060314 0.000196529 5 6 0.000035143 -0.000296136 0.000039619 6 6 0.000153132 0.000165360 -0.000055138 7 6 0.000002438 -0.000009449 0.000017793 8 6 0.000064827 -0.000052795 0.000100636 9 8 0.000369694 -0.000190528 -0.000123383 10 8 -0.000101444 -0.000000808 0.000091231 11 16 -0.000593169 0.000077790 -0.000834206 12 1 -0.000000315 0.000002499 0.000002612 13 1 0.000000208 -0.000001344 -0.000004391 14 1 0.000001967 0.000002291 0.000000634 15 1 -0.000001466 0.000000094 -0.000002161 16 1 -0.000190216 0.000078689 -0.000088467 17 1 0.000145961 -0.000017925 0.000111425 18 1 0.000046731 0.000029615 0.000044586 19 1 0.000246182 0.000195436 0.000416769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834206 RMS 0.000191022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002634933 RMS 0.000413223 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07304 0.00274 0.01190 0.01295 0.01706 Eigenvalues --- 0.01758 0.01929 0.02008 0.02103 0.02184 Eigenvalues --- 0.02683 0.03253 0.04357 0.04466 0.05154 Eigenvalues --- 0.06756 0.08492 0.08557 0.08935 0.09197 Eigenvalues --- 0.09895 0.10292 0.10544 0.10702 0.10742 Eigenvalues --- 0.12271 0.14278 0.14631 0.15148 0.16357 Eigenvalues --- 0.22069 0.25620 0.26298 0.26791 0.26928 Eigenvalues --- 0.27198 0.27459 0.27913 0.28017 0.29089 Eigenvalues --- 0.32709 0.36459 0.37255 0.41105 0.43366 Eigenvalues --- 0.48071 0.51283 0.64265 0.76076 0.77306 Eigenvalues --- 1.44605 Eigenvectors required to have negative eigenvalues: R11 R18 D9 D1 D10 1 0.76039 -0.26104 -0.19859 0.19434 -0.17344 D3 R1 R10 R2 A29 1 0.16966 -0.16075 -0.15868 0.14258 0.13911 RFO step: Lambda0=1.913061120D-06 Lambda=-2.37446266D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024433 RMS(Int)= 0.00002750 Iteration 2 RMS(Cart)= 0.00004756 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 0.00021 0.00000 -0.00027 -0.00026 2.62263 R2 2.66868 0.00017 0.00000 -0.00012 -0.00012 2.66857 R3 2.06357 0.00000 0.00000 0.00002 0.00002 2.06359 R4 2.79255 0.00021 0.00000 -0.00009 -0.00009 2.79246 R5 2.06278 0.00020 0.00000 0.00020 0.00020 2.06298 R6 2.81166 0.00019 0.00000 0.00008 0.00008 2.81174 R7 2.53491 -0.00003 0.00000 0.00004 0.00004 2.53495 R8 2.81265 0.00006 0.00000 0.00026 0.00025 2.81291 R9 2.53203 0.00000 0.00000 -0.00010 -0.00010 2.53193 R10 2.62355 0.00010 0.00000 0.00022 0.00022 2.62377 R11 3.68015 0.00074 0.00000 -0.00674 -0.00674 3.67340 R12 2.06299 -0.00006 0.00000 -0.00029 -0.00029 2.06270 R13 2.05125 0.00000 0.00000 -0.00008 -0.00008 2.05116 R14 2.04313 0.00000 0.00000 0.00002 0.00002 2.04315 R15 2.04251 0.00000 0.00000 -0.00002 -0.00002 2.04248 R16 2.03959 0.00000 0.00000 -0.00004 -0.00004 2.03955 R17 2.03962 0.00000 0.00000 -0.00005 -0.00005 2.03957 R18 2.77986 0.00025 0.00000 0.00169 0.00169 2.78155 R19 2.70189 0.00012 0.00000 -0.00034 -0.00034 2.70155 A1 2.09085 0.00004 0.00000 0.00057 0.00056 2.09142 A2 2.10159 -0.00003 0.00000 -0.00034 -0.00034 2.10126 A3 2.08255 0.00002 0.00000 0.00002 0.00002 2.08257 A4 2.09958 -0.00029 0.00000 0.00047 0.00045 2.10003 A5 2.09306 0.00012 0.00000 -0.00022 -0.00021 2.09284 A6 2.03407 0.00007 0.00000 -0.00086 -0.00086 2.03321 A7 2.01062 0.00005 0.00000 -0.00006 -0.00009 2.01053 A8 2.11969 0.00001 0.00000 0.00053 0.00054 2.12023 A9 2.15288 -0.00005 0.00000 -0.00046 -0.00045 2.15242 A10 2.01222 0.00031 0.00000 0.00003 0.00000 2.01222 A11 2.16484 -0.00016 0.00000 0.00020 0.00021 2.16505 A12 2.10600 -0.00015 0.00000 -0.00028 -0.00027 2.10573 A13 2.09027 -0.00053 0.00000 -0.00319 -0.00321 2.08706 A14 1.58632 0.00047 0.00000 0.00351 0.00352 1.58984 A15 2.04414 0.00023 0.00000 0.00126 0.00127 2.04541 A16 1.69497 0.00086 0.00000 0.00356 0.00357 1.69854 A17 2.11487 0.00020 0.00000 0.00114 0.00114 2.11602 A18 1.67155 -0.00100 0.00000 -0.00427 -0.00427 1.66728 A19 2.06012 0.00035 0.00000 0.00009 0.00008 2.06019 A20 2.09701 -0.00011 0.00000 0.00017 0.00018 2.09719 A21 2.11465 -0.00020 0.00000 0.00008 0.00008 2.11473 A22 2.15583 0.00000 0.00000 -0.00010 -0.00010 2.15572 A23 2.15450 0.00000 0.00000 0.00010 0.00010 2.15460 A24 1.97285 0.00000 0.00000 0.00000 0.00000 1.97285 A25 2.15391 0.00000 0.00000 0.00002 0.00002 2.15393 A26 2.15852 0.00000 0.00000 0.00000 0.00000 2.15852 A27 1.97068 0.00000 0.00000 -0.00002 -0.00002 1.97066 A28 2.07776 0.00263 0.00000 0.00221 0.00221 2.07997 A29 2.24485 -0.00002 0.00000 0.00034 0.00034 2.24520 D1 -0.46806 0.00005 0.00000 0.00343 0.00343 -0.46463 D2 3.04036 0.00035 0.00000 0.00552 0.00553 3.04589 D3 2.81163 -0.00021 0.00000 0.00134 0.00134 2.81297 D4 0.03687 0.00009 0.00000 0.00343 0.00343 0.04030 D5 -0.00245 -0.00010 0.00000 -0.00130 -0.00131 -0.00375 D6 -2.98419 -0.00038 0.00000 -0.00367 -0.00367 -2.98786 D7 3.00256 0.00014 0.00000 0.00074 0.00074 3.00329 D8 0.02081 -0.00014 0.00000 -0.00163 -0.00163 0.01919 D9 0.41247 -0.00008 0.00000 -0.01061 -0.01061 0.40186 D10 -2.72776 0.00016 0.00000 -0.00998 -0.00998 -2.73774 D11 -3.08400 -0.00036 0.00000 -0.01252 -0.01252 -3.09652 D12 0.05896 -0.00012 0.00000 -0.01189 -0.01189 0.04707 D13 0.07009 0.00018 0.00000 0.01475 0.01476 0.08484 D14 -3.05448 0.00036 0.00000 0.01849 0.01849 -3.03599 D15 -3.07290 -0.00007 0.00000 0.01411 0.01412 -3.05878 D16 0.08572 0.00012 0.00000 0.01785 0.01785 0.10356 D17 0.00986 -0.00013 0.00000 0.00017 0.00017 0.01003 D18 3.13743 -0.00013 0.00000 0.00068 0.00068 3.13812 D19 -3.13025 0.00013 0.00000 0.00085 0.00085 -3.12941 D20 -0.00268 0.00013 0.00000 0.00136 0.00136 -0.00132 D21 -0.52922 -0.00012 0.00000 -0.01292 -0.01292 -0.54214 D22 1.19374 0.00110 0.00000 -0.00710 -0.00710 1.18664 D23 2.88581 0.00024 0.00000 -0.00999 -0.00999 2.87582 D24 2.59597 -0.00030 0.00000 -0.01651 -0.01651 2.57947 D25 -1.96425 0.00092 0.00000 -0.01069 -0.01069 -1.97494 D26 -0.27218 0.00006 0.00000 -0.01358 -0.01358 -0.28576 D27 0.01148 -0.00009 0.00000 -0.00055 -0.00055 0.01093 D28 -3.13316 -0.00009 0.00000 -0.00074 -0.00074 -3.13391 D29 -3.11222 0.00010 0.00000 0.00337 0.00337 -3.10885 D30 0.02632 0.00010 0.00000 0.00318 0.00318 0.02950 D31 0.50704 0.00009 0.00000 0.00579 0.00578 0.51282 D32 -2.79610 0.00039 0.00000 0.00819 0.00818 -2.78792 D33 -1.15328 -0.00087 0.00000 0.00018 0.00018 -1.15310 D34 1.82677 -0.00057 0.00000 0.00258 0.00258 1.82935 D35 -2.91930 -0.00028 0.00000 0.00272 0.00271 -2.91659 D36 0.06075 0.00002 0.00000 0.00511 0.00511 0.06586 D37 -1.19110 0.00011 0.00000 -0.00107 -0.00107 -1.19217 D38 0.90592 -0.00028 0.00000 -0.00344 -0.00344 0.90248 D39 3.04351 -0.00012 0.00000 -0.00247 -0.00247 3.04104 D40 -1.86710 0.00013 0.00000 0.00556 0.00556 -1.86154 Item Value Threshold Converged? Maximum Force 0.002635 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.039598 0.001800 NO RMS Displacement 0.010248 0.001200 NO Predicted change in Energy=-1.094970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597820 -0.327119 1.725458 2 6 0 -0.208091 0.851596 1.105115 3 6 0 1.062020 0.913929 0.352422 4 6 0 1.573834 -0.395082 -0.135846 5 6 0 0.677574 -1.558635 0.106178 6 6 0 -0.147570 -1.567584 1.222790 7 6 0 2.761599 -0.560483 -0.733364 8 6 0 1.692980 2.078184 0.138294 9 8 0 -0.625337 -0.865539 -1.159013 10 8 0 -2.733186 0.504112 -0.438392 11 16 0 -1.364644 0.363179 -0.826949 12 1 0 3.460743 0.246085 -0.905457 13 1 0 3.120973 -1.515167 -1.090622 14 1 0 1.328644 3.027109 0.501132 15 1 0 2.622600 2.164293 -0.403243 16 1 0 0.887466 -2.474130 -0.449938 17 1 0 -0.558582 -2.494525 1.610093 18 1 0 -1.348545 -0.312113 2.518341 19 1 0 -0.625525 1.804584 1.435763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387834 0.000000 3 C 2.486060 1.477706 0.000000 4 C 2.860970 2.503887 1.487907 0.000000 5 C 2.401110 2.755266 2.514360 1.488527 0.000000 6 C 1.412145 2.422796 2.894573 2.486741 1.388440 7 C 4.169647 3.767364 2.498277 1.339840 2.458515 8 C 3.681349 2.460352 1.341436 2.491263 3.776047 9 O 2.934421 2.872094 2.880645 2.470740 1.943880 10 O 3.151663 2.979810 3.898324 4.410273 4.023030 11 S 2.753055 2.304135 2.753713 3.112432 2.955461 12 H 4.870545 4.227220 2.789650 2.136311 3.467917 13 H 4.813645 4.637402 3.496022 2.135375 2.721105 14 H 4.057226 2.731155 2.135119 3.489592 4.648541 15 H 4.594519 3.465708 2.137721 2.778815 4.231173 16 H 3.398246 3.831304 3.486143 2.211831 1.091536 17 H 2.170829 3.402113 3.978146 3.464558 2.160030 18 H 1.092006 2.156863 3.464853 3.948656 3.387846 19 H 2.151476 1.091680 2.194243 3.485063 3.844101 6 7 8 9 10 6 C 0.000000 7 C 3.647472 0.000000 8 C 4.225562 2.977296 0.000000 9 O 2.528659 3.427181 3.965237 0.000000 10 O 3.706328 5.604733 4.732992 2.615008 0.000000 11 S 3.067662 4.229396 3.636207 1.471934 1.429597 12 H 4.564948 1.081190 2.751543 4.242175 6.216872 13 H 4.004746 1.080835 4.057285 3.802832 6.226883 14 H 4.879672 4.055633 1.079283 4.661205 4.873057 15 H 4.923894 2.748218 1.079292 4.505570 5.607307 16 H 2.165905 2.693464 4.660303 2.319251 4.688196 17 H 1.085428 4.500656 5.305223 3.213410 4.232850 18 H 2.167256 5.246766 4.541917 3.788436 3.365372 19 H 3.412524 4.665969 2.670908 3.723228 3.105789 11 12 13 14 15 11 S 0.000000 12 H 4.827446 0.000000 13 H 4.870160 1.803258 0.000000 14 H 4.014240 3.776034 5.135990 0.000000 15 H 4.395640 2.152724 3.776147 1.799075 0.000000 16 H 3.642040 3.772111 2.513690 5.600250 4.952558 17 H 3.841274 5.476670 4.668203 5.939685 5.989827 18 H 3.412806 5.929859 5.869287 4.731477 5.517085 19 H 2.782771 4.960627 5.607104 2.487344 3.749887 16 17 18 19 16 H 0.000000 17 H 2.516982 0.000000 18 H 4.299388 2.492364 0.000000 19 H 4.914510 4.303163 2.484983 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 -0.570064 -0.399821 1.724975 2 6 0 -0.207347 0.806428 1.142326 3 6 0 1.046017 0.913364 0.366918 4 6 0 1.563094 -0.369586 -0.181298 5 6 0 0.685948 -1.552745 0.034256 6 6 0 -0.115648 -1.614514 1.166243 7 6 0 2.740066 -0.497133 -0.808703 8 6 0 1.658511 2.092805 0.184650 9 8 0 -0.651120 -0.828692 -1.176805 10 8 0 -2.759666 0.485815 -0.361715 11 16 0 -1.397916 0.377075 -0.783093 12 1 0 3.425849 0.324176 -0.964025 13 1 0 3.103257 -1.432943 -1.209399 14 1 0 1.290543 3.022586 0.590802 15 1 0 2.575588 2.211171 -0.371974 16 1 0 0.895101 -2.443743 -0.560578 17 1 0 -0.507478 -2.560617 1.526120 18 1 0 -1.304274 -0.424427 2.532939 19 1 0 -0.629114 1.740818 1.517552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598155 0.9434418 0.8585021 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 347.7814293293 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002623 -0.000650 -0.001082 Ang= -0.33 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) = 0.644497761778E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.000029823 -0.000082284 0.000192186 2 6 -0.000133930 0.000095118 -0.000179801 3 6 0.000105675 0.000074296 -0.000000480 4 6 0.000022048 -0.000025926 0.000035372 5 6 0.000026877 -0.000093089 -0.000004954 6 6 -0.000063594 0.000033902 0.000022819 7 6 -0.000035997 0.000024930 -0.000044230 8 6 0.000043712 -0.000033335 0.000077829 9 8 -0.000018587 0.000330345 0.000069575 10 8 -0.000040424 -0.000024399 0.000044873 11 16 0.000009671 -0.000334345 -0.000344364 12 1 -0.000004461 -0.000000507 -0.000002850 13 1 -0.000000894 -0.000000678 0.000001676 14 1 0.000000017 0.000000695 0.000001838 15 1 -0.000000259 -0.000002555 -0.000001926 16 1 -0.000054020 0.000001704 -0.000017535 17 1 0.000027989 -0.000007466 0.000016870 18 1 0.000027170 0.000004127 0.000020026 19 1 0.000059183 0.000039466 0.000113072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344364 RMS 0.000095835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788674 RMS 0.000127869 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06833 0.00392 0.01192 0.01279 0.01692 Eigenvalues --- 0.01763 0.01929 0.02026 0.02104 0.02111 Eigenvalues --- 0.02688 0.03178 0.04350 0.04467 0.05151 Eigenvalues --- 0.06759 0.08492 0.08556 0.08932 0.09195 Eigenvalues --- 0.09898 0.10293 0.10544 0.10702 0.10742 Eigenvalues --- 0.12268 0.14274 0.14626 0.15143 0.16354 Eigenvalues --- 0.22043 0.25620 0.26298 0.26791 0.26929 Eigenvalues --- 0.27204 0.27459 0.27913 0.28013 0.29016 Eigenvalues --- 0.32702 0.36467 0.37254 0.41101 0.43361 Eigenvalues --- 0.48073 0.51268 0.64224 0.76076 0.77305 Eigenvalues --- 1.44092 Eigenvectors required to have negative eigenvalues: R11 R18 D9 D1 D10 1 0.75916 -0.25619 -0.20618 0.19491 -0.18670 D3 R1 R10 R2 D31 1 0.17232 -0.15785 -0.15520 0.13906 -0.13635 RFO step: Lambda0=1.127330742D-07 Lambda=-2.69612195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132539 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62263 0.00015 0.00000 0.00011 0.00011 2.62274 R2 2.66857 0.00007 0.00000 0.00009 0.00009 2.66865 R3 2.06359 0.00000 0.00000 -0.00005 -0.00005 2.06354 R4 2.79246 0.00008 0.00000 0.00009 0.00009 2.79255 R5 2.06298 0.00005 0.00000 -0.00002 -0.00002 2.06296 R6 2.81174 0.00005 0.00000 0.00009 0.00009 2.81183 R7 2.53495 -0.00002 0.00000 -0.00004 -0.00004 2.53491 R8 2.81291 0.00005 0.00000 -0.00004 -0.00004 2.81287 R9 2.53193 -0.00002 0.00000 -0.00001 -0.00001 2.53192 R10 2.62377 0.00011 0.00000 -0.00006 -0.00006 2.62371 R11 3.67340 0.00017 0.00000 0.00063 0.00063 3.67404 R12 2.06270 0.00000 0.00000 -0.00001 -0.00001 2.06269 R13 2.05116 0.00000 0.00000 -0.00002 -0.00002 2.05114 R14 2.04315 0.00000 0.00000 -0.00001 -0.00001 2.04314 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03957 0.00000 0.00000 0.00000 0.00000 2.03956 R18 2.78155 -0.00035 0.00000 -0.00130 -0.00130 2.78026 R19 2.70155 0.00005 0.00000 0.00002 0.00002 2.70156 A1 2.09142 0.00001 0.00000 -0.00010 -0.00010 2.09132 A2 2.10126 0.00000 0.00000 0.00007 0.00007 2.10133 A3 2.08257 0.00000 0.00000 0.00005 0.00005 2.08262 A4 2.10003 -0.00008 0.00000 -0.00044 -0.00044 2.09959 A5 2.09284 0.00002 0.00000 -0.00015 -0.00015 2.09269 A6 2.03321 0.00003 0.00000 0.00006 0.00006 2.03328 A7 2.01053 0.00001 0.00000 -0.00004 -0.00004 2.01050 A8 2.12023 0.00001 0.00000 0.00005 0.00005 2.12028 A9 2.15242 -0.00002 0.00000 -0.00002 -0.00002 2.15241 A10 2.01222 0.00010 0.00000 0.00004 0.00004 2.01226 A11 2.16505 -0.00007 0.00000 -0.00011 -0.00011 2.16494 A12 2.10573 -0.00003 0.00000 0.00008 0.00008 2.10581 A13 2.08706 -0.00014 0.00000 -0.00003 -0.00003 2.08702 A14 1.58984 0.00015 0.00000 -0.00060 -0.00060 1.58924 A15 2.04541 0.00005 0.00000 0.00012 0.00012 2.04553 A16 1.69854 0.00023 0.00000 0.00057 0.00057 1.69911 A17 2.11602 0.00006 0.00000 -0.00006 -0.00006 2.11596 A18 1.66728 -0.00029 0.00000 -0.00010 -0.00010 1.66718 A19 2.06019 0.00007 0.00000 0.00005 0.00005 2.06024 A20 2.09719 -0.00001 0.00000 0.00012 0.00012 2.09730 A21 2.11473 -0.00005 0.00000 -0.00004 -0.00004 2.11469 A22 2.15572 0.00000 0.00000 0.00000 0.00000 2.15572 A23 2.15460 0.00000 0.00000 -0.00002 -0.00002 2.15459 A24 1.97285 0.00000 0.00000 0.00002 0.00002 1.97287 A25 2.15393 0.00000 0.00000 -0.00001 -0.00001 2.15393 A26 2.15852 0.00000 0.00000 -0.00002 -0.00002 2.15851 A27 1.97066 0.00000 0.00000 0.00002 0.00002 1.97069 A28 2.07997 0.00079 0.00000 0.00035 0.00035 2.08032 A29 2.24520 -0.00007 0.00000 0.00014 0.00014 2.24534 D1 -0.46463 -0.00003 0.00000 -0.00170 -0.00170 -0.46633 D2 3.04589 0.00009 0.00000 -0.00007 -0.00007 3.04582 D3 2.81297 -0.00008 0.00000 -0.00192 -0.00192 2.81105 D4 0.04030 0.00003 0.00000 -0.00029 -0.00029 0.04001 D5 -0.00375 -0.00001 0.00000 0.00092 0.00092 -0.00283 D6 -2.98786 -0.00009 0.00000 0.00005 0.00005 -2.98781 D7 3.00329 0.00005 0.00000 0.00114 0.00114 3.00444 D8 0.01919 -0.00004 0.00000 0.00027 0.00027 0.01946 D9 0.40186 0.00003 0.00000 0.00178 0.00178 0.40364 D10 -2.73774 0.00009 0.00000 0.00234 0.00234 -2.73540 D11 -3.09652 -0.00009 0.00000 0.00016 0.00016 -3.09635 D12 0.04707 -0.00003 0.00000 0.00073 0.00073 0.04780 D13 0.08484 0.00001 0.00000 -0.00113 -0.00113 0.08372 D14 -3.03599 0.00005 0.00000 -0.00161 -0.00161 -3.03760 D15 -3.05878 -0.00005 0.00000 -0.00170 -0.00170 -3.06049 D16 0.10356 -0.00001 0.00000 -0.00219 -0.00219 0.10138 D17 0.01003 -0.00003 0.00000 -0.00043 -0.00043 0.00959 D18 3.13812 -0.00003 0.00000 -0.00039 -0.00039 3.13773 D19 -3.12941 0.00003 0.00000 0.00018 0.00018 -3.12923 D20 -0.00132 0.00003 0.00000 0.00022 0.00022 -0.00110 D21 -0.54214 -0.00002 0.00000 0.00042 0.00042 -0.54172 D22 1.18664 0.00031 0.00000 0.00073 0.00073 1.18737 D23 2.87582 0.00007 0.00000 0.00032 0.00032 2.87614 D24 2.57947 -0.00006 0.00000 0.00088 0.00088 2.58035 D25 -1.97494 0.00027 0.00000 0.00119 0.00119 -1.97375 D26 -0.28576 0.00003 0.00000 0.00078 0.00078 -0.28498 D27 0.01093 -0.00003 0.00000 0.00012 0.00012 0.01105 D28 -3.13391 -0.00002 0.00000 0.00010 0.00010 -3.13380 D29 -3.10885 0.00002 0.00000 -0.00039 -0.00039 -3.10924 D30 0.02950 0.00002 0.00000 -0.00041 -0.00041 0.02909 D31 0.51282 0.00001 0.00000 -0.00027 -0.00027 0.51255 D32 -2.78792 0.00010 0.00000 0.00063 0.00063 -2.78729 D33 -1.15310 -0.00026 0.00000 0.00010 0.00010 -1.15299 D34 1.82935 -0.00018 0.00000 0.00100 0.00100 1.83035 D35 -2.91659 -0.00008 0.00000 -0.00013 -0.00013 -2.91672 D36 0.06586 0.00001 0.00000 0.00077 0.00077 0.06663 D37 -1.19217 -0.00004 0.00000 -0.00199 -0.00199 -1.19416 D38 0.90248 -0.00013 0.00000 -0.00206 -0.00206 0.90042 D39 3.04104 -0.00008 0.00000 -0.00203 -0.00203 3.03901 D40 -1.86154 0.00007 0.00000 0.00259 0.00259 -1.85896 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.005906 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-1.291687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597829 -0.326436 1.725457 2 6 0 -0.208675 0.852052 1.104191 3 6 0 1.062044 0.914115 0.352413 4 6 0 1.573645 -0.395010 -0.135917 5 6 0 0.677419 -1.558499 0.106407 6 6 0 -0.147757 -1.567086 1.222959 7 6 0 2.761028 -0.560301 -0.734210 8 6 0 1.694008 2.078050 0.139647 9 8 0 -0.624705 -0.865098 -1.159944 10 8 0 -2.734005 0.500987 -0.438692 11 16 0 -1.365500 0.361959 -0.828097 12 1 0 3.459944 0.246342 -0.906837 13 1 0 3.120284 -1.514976 -1.091607 14 1 0 1.329920 3.027004 0.502657 15 1 0 2.624244 2.163836 -0.400882 16 1 0 0.887208 -2.474180 -0.449428 17 1 0 -0.558282 -2.493982 1.610862 18 1 0 -1.347772 -0.311152 2.519036 19 1 0 -0.626085 1.805071 1.434746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387893 0.000000 3 C 2.485839 1.477751 0.000000 4 C 2.860895 2.503936 1.487954 0.000000 5 C 2.401158 2.755266 2.514413 1.488506 0.000000 6 C 1.412190 2.422818 2.894447 2.486672 1.388408 7 C 4.169722 3.767440 2.498239 1.339834 2.458550 8 C 3.680879 2.460411 1.341415 2.491274 3.776116 9 O 2.935374 2.871932 2.880615 2.470295 1.944216 10 O 3.151415 2.980105 3.899552 4.410253 4.021992 11 S 2.753878 2.304815 2.755258 3.112987 2.955499 12 H 4.870582 4.227279 2.789544 2.136299 3.467934 13 H 4.813818 4.637491 3.496002 2.135359 2.721162 14 H 4.056725 2.731215 2.135095 3.489606 4.648613 15 H 4.593966 3.465754 2.137691 2.778786 4.231223 16 H 3.398274 3.831255 3.486267 2.211885 1.091529 17 H 2.170933 3.402188 3.977973 3.464395 2.159970 18 H 1.091977 2.156935 3.464498 3.948479 3.387927 19 H 2.151426 1.091669 2.194317 3.485133 3.844113 6 7 8 9 10 6 C 0.000000 7 C 3.647624 0.000000 8 C 4.225244 2.977089 0.000000 9 O 2.529524 3.425980 3.965790 0.000000 10 O 3.704954 5.604378 4.735916 2.614486 0.000000 11 S 3.067726 4.229375 3.638968 1.471248 1.429605 12 H 4.565092 1.081183 2.751148 4.240722 6.216833 13 H 4.005000 1.080834 4.057104 3.801572 6.226002 14 H 4.879347 4.055449 1.079281 4.661894 4.876719 15 H 4.923477 2.747861 1.079291 4.506249 5.610466 16 H 2.165837 2.693555 4.660551 2.319452 4.686674 17 H 1.085419 4.500701 5.304787 3.214816 4.231345 18 H 2.167307 5.246706 4.541168 3.790063 3.365912 19 H 3.412491 4.666036 2.671073 3.723200 3.107045 11 12 13 14 15 11 S 0.000000 12 H 4.827471 0.000000 13 H 4.869762 1.803261 0.000000 14 H 4.017295 3.775679 5.135821 0.000000 15 H 4.398559 2.152015 3.775820 1.799087 0.000000 16 H 3.641671 3.772192 2.513781 5.600489 4.952862 17 H 3.841422 5.476707 4.668366 5.939251 5.989228 18 H 3.414190 5.929717 5.869366 4.730656 5.516193 19 H 2.783839 4.960673 5.607179 2.487543 3.750051 16 17 18 19 16 H 0.000000 17 H 2.516869 0.000000 18 H 4.299489 2.492553 0.000000 19 H 4.914484 4.303192 2.484938 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 -0.569650 -0.395850 1.726073 2 6 0 -0.206568 0.809023 1.140668 3 6 0 1.047251 0.913353 0.365554 4 6 0 1.562681 -0.370985 -0.181088 5 6 0 0.684509 -1.552936 0.036755 6 6 0 -0.116779 -1.611964 1.169068 7 6 0 2.738906 -0.500424 -0.809493 8 6 0 1.661854 2.091586 0.182726 9 8 0 -0.651532 -0.828953 -1.176018 10 8 0 -2.759915 0.485140 -0.361513 11 16 0 -1.398497 0.376423 -0.783997 12 1 0 3.425185 0.320093 -0.966748 13 1 0 3.100930 -1.437138 -1.209128 14 1 0 1.295180 3.022321 0.587857 15 1 0 2.579486 2.207925 -0.373409 16 1 0 0.892496 -2.445175 -0.556613 17 1 0 -0.508894 -2.557148 1.531017 18 1 0 -1.302802 -0.418339 2.535022 19 1 0 -0.627279 1.744384 1.514625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598870 0.9430354 0.8584870 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 347.7746147523 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000769 -0.000124 0.000358 Ang= 0.10 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) = 0.644304617146E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 0.000023496 0.000001544 0.000102890 2 6 -0.000054438 0.000017584 -0.000039699 3 6 0.000037920 0.000023458 -0.000015671 4 6 -0.000013772 0.000012409 0.000003010 5 6 0.000084996 -0.000114596 0.000074291 6 6 0.000002803 0.000028064 0.000001700 7 6 -0.000021765 0.000007220 -0.000041932 8 6 0.000031328 -0.000015856 0.000068506 9 8 0.000127203 -0.000023831 -0.000050694 10 8 -0.000021385 -0.000003950 0.000022446 11 16 -0.000190940 0.000020460 -0.000176091 12 1 -0.000000641 -0.000000412 -0.000001380 13 1 -0.000000544 0.000000313 0.000000088 14 1 -0.000000995 0.000001778 -0.000000886 15 1 0.000002317 -0.000000365 -0.000000024 16 1 -0.000047155 0.000007888 -0.000022355 17 1 0.000001677 -0.000000893 0.000009322 18 1 -0.000003569 0.000002035 -0.000002612 19 1 0.000043462 0.000037149 0.000069091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190940 RMS 0.000051741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634097 RMS 0.000095515 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06427 0.00085 0.01143 0.01235 0.01311 Eigenvalues --- 0.01761 0.01940 0.02038 0.02108 0.02136 Eigenvalues --- 0.02726 0.03197 0.04366 0.04470 0.05259 Eigenvalues --- 0.06751 0.08493 0.08555 0.08943 0.09180 Eigenvalues --- 0.09819 0.10299 0.10544 0.10700 0.10741 Eigenvalues --- 0.12227 0.14268 0.14617 0.15130 0.16357 Eigenvalues --- 0.22013 0.25629 0.26297 0.26791 0.26930 Eigenvalues --- 0.27202 0.27456 0.27906 0.27947 0.28599 Eigenvalues --- 0.32671 0.36518 0.37260 0.41078 0.43533 Eigenvalues --- 0.48071 0.51237 0.64159 0.76076 0.77303 Eigenvalues --- 1.40773 Eigenvectors required to have negative eigenvalues: R11 R18 D9 D1 R10 1 0.78977 -0.25801 -0.17902 0.16628 -0.15748 R1 D10 D31 D3 A29 1 -0.15604 -0.15052 -0.14335 0.14022 0.13838 RFO step: Lambda0=9.160246629D-08 Lambda=-1.39470971D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02553652 RMS(Int)= 0.00014178 Iteration 2 RMS(Cart)= 0.00024933 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62274 0.00004 0.00000 -0.00047 -0.00046 2.62228 R2 2.66865 0.00006 0.00000 0.00038 0.00041 2.66906 R3 2.06354 0.00000 0.00000 -0.00002 -0.00002 2.06352 R4 2.79255 0.00004 0.00000 0.00063 0.00062 2.79317 R5 2.06296 0.00004 0.00000 0.00019 0.00019 2.06314 R6 2.81183 0.00003 0.00000 -0.00003 -0.00006 2.81177 R7 2.53491 -0.00001 0.00000 -0.00010 -0.00010 2.53481 R8 2.81287 0.00003 0.00000 -0.00042 -0.00043 2.81244 R9 2.53192 0.00000 0.00000 0.00027 0.00027 2.53219 R10 2.62371 0.00006 0.00000 -0.00048 -0.00047 2.62324 R11 3.67404 0.00019 0.00000 0.00759 0.00759 3.68162 R12 2.06269 0.00000 0.00000 0.00014 0.00014 2.06284 R13 2.05114 0.00000 0.00000 0.00020 0.00020 2.05134 R14 2.04314 0.00000 0.00000 -0.00008 -0.00008 2.04306 R15 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R16 2.03955 0.00000 0.00000 0.00004 0.00004 2.03959 R17 2.03956 0.00000 0.00000 0.00010 0.00010 2.03966 R18 2.78026 0.00009 0.00000 0.00326 0.00326 2.78351 R19 2.70156 0.00003 0.00000 0.00022 0.00022 2.70178 A1 2.09132 0.00001 0.00000 -0.00092 -0.00094 2.09038 A2 2.10133 0.00000 0.00000 0.00075 0.00077 2.10209 A3 2.08262 0.00000 0.00000 0.00016 0.00017 2.08279 A4 2.09959 -0.00005 0.00000 -0.00286 -0.00294 2.09666 A5 2.09269 0.00002 0.00000 0.00084 0.00085 2.09355 A6 2.03328 0.00001 0.00000 -0.00052 -0.00049 2.03279 A7 2.01050 0.00001 0.00000 0.00096 0.00083 2.01132 A8 2.12028 -0.00001 0.00000 -0.00149 -0.00144 2.11884 A9 2.15241 0.00000 0.00000 0.00051 0.00057 2.15297 A10 2.01226 0.00007 0.00000 0.00041 0.00027 2.01252 A11 2.16494 -0.00003 0.00000 -0.00026 -0.00021 2.16473 A12 2.10581 -0.00003 0.00000 0.00000 0.00006 2.10587 A13 2.08702 -0.00011 0.00000 0.00370 0.00363 2.09065 A14 1.58924 0.00011 0.00000 -0.00931 -0.00931 1.57993 A15 2.04553 0.00004 0.00000 0.00000 0.00002 2.04555 A16 1.69911 0.00016 0.00000 0.00127 0.00129 1.70040 A17 2.11596 0.00005 0.00000 -0.00156 -0.00154 2.11442 A18 1.66718 -0.00022 0.00000 0.00024 0.00024 1.66741 A19 2.06024 0.00006 0.00000 0.00101 0.00099 2.06123 A20 2.09730 -0.00002 0.00000 -0.00073 -0.00072 2.09659 A21 2.11469 -0.00003 0.00000 -0.00013 -0.00012 2.11457 A22 2.15572 0.00000 0.00000 0.00024 0.00024 2.15596 A23 2.15459 0.00000 0.00000 -0.00024 -0.00024 2.15435 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15393 0.00000 0.00000 0.00001 0.00001 2.15394 A26 2.15851 0.00000 0.00000 0.00002 0.00002 2.15853 A27 1.97069 0.00000 0.00000 -0.00003 -0.00003 1.97065 A28 2.08032 0.00063 0.00000 -0.00121 -0.00121 2.07911 A29 2.24534 -0.00001 0.00000 -0.00136 -0.00136 2.24398 D1 -0.46633 0.00001 0.00000 -0.00707 -0.00705 -0.47338 D2 3.04582 0.00007 0.00000 0.00090 0.00092 3.04674 D3 2.81105 -0.00004 0.00000 -0.00705 -0.00704 2.80401 D4 0.04001 0.00003 0.00000 0.00092 0.00092 0.04093 D5 -0.00283 -0.00002 0.00000 -0.00176 -0.00176 -0.00459 D6 -2.98781 -0.00008 0.00000 -0.00281 -0.00283 -2.99063 D7 3.00444 0.00002 0.00000 -0.00173 -0.00172 3.00272 D8 0.01946 -0.00003 0.00000 -0.00278 -0.00278 0.01668 D9 0.40364 0.00001 0.00000 0.02519 0.02519 0.42883 D10 -2.73540 0.00006 0.00000 0.03258 0.03257 -2.70283 D11 -3.09635 -0.00005 0.00000 0.01778 0.01780 -3.07856 D12 0.04780 0.00000 0.00000 0.02517 0.02517 0.07297 D13 0.08372 0.00000 0.00000 -0.03245 -0.03245 0.05126 D14 -3.03760 0.00004 0.00000 -0.04082 -0.04082 -3.07843 D15 -3.06049 -0.00005 0.00000 -0.03999 -0.03999 -3.10048 D16 0.10138 -0.00001 0.00000 -0.04836 -0.04837 0.05301 D17 0.00959 -0.00003 0.00000 -0.00712 -0.00712 0.00247 D18 3.13773 -0.00003 0.00000 -0.00662 -0.00662 3.13111 D19 -3.12923 0.00003 0.00000 0.00087 0.00087 -3.12836 D20 -0.00110 0.00003 0.00000 0.00137 0.00137 0.00027 D21 -0.54172 0.00001 0.00000 0.02491 0.02491 -0.51680 D22 1.18737 0.00025 0.00000 0.02140 0.02139 1.20876 D23 2.87614 0.00006 0.00000 0.01683 0.01682 2.89296 D24 2.58035 -0.00003 0.00000 0.03297 0.03297 2.61332 D25 -1.97375 0.00021 0.00000 0.02946 0.02945 -1.94430 D26 -0.28498 0.00002 0.00000 0.02489 0.02488 -0.26010 D27 0.01105 -0.00002 0.00000 0.00147 0.00147 0.01252 D28 -3.13380 -0.00002 0.00000 0.00181 0.00181 -3.13200 D29 -3.10924 0.00002 0.00000 -0.00733 -0.00733 -3.11657 D30 0.02909 0.00002 0.00000 -0.00700 -0.00700 0.02210 D31 0.51255 0.00000 0.00000 -0.00651 -0.00654 0.50601 D32 -2.78729 0.00005 0.00000 -0.00550 -0.00552 -2.79281 D33 -1.15299 -0.00020 0.00000 0.00291 0.00290 -1.15009 D34 1.83035 -0.00015 0.00000 0.00392 0.00392 1.83427 D35 -2.91672 -0.00005 0.00000 0.00220 0.00218 -2.91454 D36 0.06663 0.00000 0.00000 0.00320 0.00320 0.06983 D37 -1.19416 -0.00003 0.00000 -0.00886 -0.00883 -1.20299 D38 0.90042 -0.00010 0.00000 -0.00648 -0.00651 0.89391 D39 3.03901 -0.00006 0.00000 -0.00778 -0.00778 3.03122 D40 -1.85896 0.00003 0.00000 0.00792 0.00792 -1.85103 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.090828 0.001800 NO RMS Displacement 0.025543 0.001200 NO Predicted change in Energy=-7.034108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604999 -0.316840 1.722425 2 6 0 -0.216496 0.856738 1.092064 3 6 0 1.064053 0.914823 0.356166 4 6 0 1.572063 -0.393668 -0.137490 5 6 0 0.684232 -1.559653 0.121753 6 6 0 -0.146176 -1.560204 1.234142 7 6 0 2.746168 -0.554605 -0.762884 8 6 0 1.710652 2.075081 0.169181 9 8 0 -0.614167 -0.878990 -1.161393 10 8 0 -2.735491 0.476710 -0.452997 11 16 0 -1.365240 0.346605 -0.839756 12 1 0 3.436395 0.255078 -0.954901 13 1 0 3.102031 -1.508668 -1.125267 14 1 0 1.348892 3.023063 0.537090 15 1 0 2.651207 2.158542 -0.353667 16 1 0 0.898246 -2.480771 -0.423538 17 1 0 -0.553663 -2.485055 1.630332 18 1 0 -1.359992 -0.297456 2.511093 19 1 0 -0.638581 1.811966 1.410409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387651 0.000000 3 C 2.483826 1.478082 0.000000 4 C 2.864399 2.504848 1.487925 0.000000 5 C 2.401843 2.755315 2.514408 1.488278 0.000000 6 C 1.412406 2.422136 2.891584 2.488881 1.388160 7 C 4.178949 3.769629 2.498200 1.339978 2.458512 8 C 3.673703 2.459669 1.341362 2.491581 3.777178 9 O 2.938112 2.872101 2.887417 2.462421 1.948231 10 O 3.146614 2.979424 3.909376 4.405919 4.021394 11 S 2.753706 2.304729 2.766689 3.109490 2.959502 12 H 4.881395 4.230328 2.789653 2.136531 3.467972 13 H 4.824093 4.639432 3.495899 2.135353 2.720921 14 H 4.046932 2.729725 2.135074 3.489830 4.649253 15 H 4.586998 3.465336 2.137699 2.779400 4.233201 16 H 3.398161 3.831275 3.487906 2.211753 1.091605 17 H 2.170777 3.401617 3.974881 3.466670 2.159761 18 H 1.091965 2.157172 3.462560 3.952366 3.388354 19 H 2.151813 1.091769 2.194370 3.485364 3.844254 6 7 8 9 10 6 C 0.000000 7 C 3.655817 0.000000 8 C 4.218679 2.975952 0.000000 9 O 2.534099 3.399395 3.987699 0.000000 10 O 3.701352 5.586432 4.765509 2.615294 0.000000 11 S 3.069705 4.209723 3.669699 1.472971 1.429719 12 H 4.574054 1.081143 2.748483 4.211389 6.196224 13 H 4.015012 1.080831 4.056450 3.769341 6.202446 14 H 4.871083 4.054876 1.079304 4.686625 4.913895 15 H 4.916866 2.745477 1.079342 4.532294 5.644018 16 H 2.164755 2.690741 4.665523 2.323257 4.685254 17 H 1.085523 4.510322 5.296879 3.221309 4.227609 18 H 2.167599 5.257909 4.532366 3.792306 3.358147 19 H 3.412487 4.666947 2.669976 3.722366 3.106802 11 12 13 14 15 11 S 0.000000 12 H 4.803887 0.000000 13 H 4.845624 1.803226 0.000000 14 H 4.052856 3.774314 5.135515 0.000000 15 H 4.432973 2.145036 3.774525 1.799130 0.000000 16 H 3.645635 3.769538 2.508800 5.605182 4.959937 17 H 3.844254 5.487469 4.680893 5.929102 5.980840 18 H 3.412188 5.943377 5.882160 4.718112 5.507131 19 H 2.781827 4.962260 5.607892 2.485858 3.748972 16 17 18 19 16 H 0.000000 17 H 2.515241 0.000000 18 H 4.298670 2.492288 0.000000 19 H 4.914549 4.303484 2.486282 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 -0.576982 -0.339295 1.735221 2 6 0 -0.203413 0.844194 1.114434 3 6 0 1.059593 0.914384 0.349831 4 6 0 1.556047 -0.385981 -0.176006 5 6 0 0.674617 -1.556287 0.085591 6 6 0 -0.129581 -1.574647 1.216926 7 6 0 2.715238 -0.536566 -0.831096 8 6 0 1.701545 2.077722 0.166007 9 8 0 -0.653461 -0.856191 -1.156053 10 8 0 -2.757777 0.487279 -0.377143 11 16 0 -1.396923 0.363872 -0.797790 12 1 0 3.400720 0.276340 -1.026464 13 1 0 3.062623 -1.484672 -1.216602 14 1 0 1.348395 3.019658 0.557080 15 1 0 2.629624 2.169793 -0.377292 16 1 0 0.875916 -2.468651 -0.478921 17 1 0 -0.527621 -2.505777 1.607977 18 1 0 -1.313349 -0.332613 2.541513 19 1 0 -0.618030 1.794124 1.457484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5563169 0.9406350 0.8599635 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 347.7159714177 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011742 -0.000281 0.004163 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) = 0.645092496967E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.000072490 -0.000166247 -0.000031052 2 6 0.000167458 0.000219740 0.000058615 3 6 -0.000024950 0.000003527 0.000084726 4 6 -0.000090150 0.000013873 -0.000057503 5 6 -0.000053066 -0.000054166 0.000067195 6 6 0.000161560 0.000003929 -0.000039264 7 6 0.000060439 -0.000017368 0.000114855 8 6 -0.000052175 0.000017585 -0.000132882 9 8 -0.001044040 0.001187366 0.000336685 10 8 -0.000033689 -0.000020463 -0.000023748 11 16 0.000972248 -0.001194755 -0.000355995 12 1 0.000000532 0.000001874 0.000008649 13 1 -0.000001695 -0.000001348 -0.000005831 14 1 0.000006969 -0.000005487 0.000006038 15 1 -0.000010129 -0.000000160 -0.000002772 16 1 0.000034568 0.000031945 -0.000006622 17 1 0.000009522 0.000003336 -0.000027744 18 1 -0.000036314 -0.000003378 -0.000040812 19 1 0.000005401 -0.000019802 0.000047461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194755 RMS 0.000305870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572625 RMS 0.000173448 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06497 0.00214 0.01137 0.01209 0.01321 Eigenvalues --- 0.01754 0.01925 0.01958 0.02109 0.02663 Eigenvalues --- 0.03156 0.03900 0.04391 0.04509 0.05294 Eigenvalues --- 0.06722 0.08492 0.08552 0.08957 0.09089 Eigenvalues --- 0.09677 0.10297 0.10544 0.10699 0.10741 Eigenvalues --- 0.12177 0.14227 0.14597 0.15114 0.16312 Eigenvalues --- 0.21629 0.25629 0.26295 0.26789 0.26881 Eigenvalues --- 0.26931 0.27423 0.27540 0.27916 0.28194 Eigenvalues --- 0.32619 0.36541 0.37267 0.40963 0.43572 Eigenvalues --- 0.48068 0.51171 0.64016 0.76076 0.77299 Eigenvalues --- 1.33683 Eigenvectors required to have negative eigenvalues: R11 R18 D1 D9 R1 1 0.72479 -0.25191 0.22885 -0.22005 -0.17328 D10 R10 D3 A29 R2 1 -0.16803 -0.15908 0.15811 0.15199 0.14729 RFO step: Lambda0=3.711357888D-06 Lambda=-2.42033670D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01635922 RMS(Int)= 0.00006025 Iteration 2 RMS(Cart)= 0.00010534 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62228 0.00013 0.00000 0.00072 0.00073 2.62301 R2 2.66906 -0.00001 0.00000 -0.00058 -0.00057 2.66849 R3 2.06352 0.00000 0.00000 -0.00002 -0.00002 2.06350 R4 2.79317 -0.00005 0.00000 -0.00045 -0.00045 2.79272 R5 2.06314 -0.00001 0.00000 -0.00012 -0.00012 2.06302 R6 2.81177 0.00005 0.00000 0.00009 0.00008 2.81185 R7 2.53481 0.00000 0.00000 0.00005 0.00005 2.53486 R8 2.81244 0.00002 0.00000 0.00048 0.00048 2.81291 R9 2.53219 0.00000 0.00000 -0.00020 -0.00020 2.53199 R10 2.62324 -0.00015 0.00000 0.00065 0.00065 2.62390 R11 3.68162 0.00009 0.00000 -0.00839 -0.00839 3.67323 R12 2.06284 -0.00002 0.00000 -0.00011 -0.00011 2.06272 R13 2.05134 -0.00002 0.00000 -0.00017 -0.00017 2.05118 R14 2.04306 0.00000 0.00000 0.00005 0.00005 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03959 -0.00001 0.00000 -0.00003 -0.00003 2.03956 R17 2.03966 -0.00001 0.00000 -0.00008 -0.00008 2.03958 R18 2.78351 -0.00157 0.00000 -0.00303 -0.00303 2.78048 R19 2.70178 0.00002 0.00000 -0.00007 -0.00007 2.70171 A1 2.09038 0.00002 0.00000 0.00062 0.00061 2.09099 A2 2.10209 -0.00001 0.00000 -0.00066 -0.00066 2.10143 A3 2.08279 -0.00001 0.00000 0.00003 0.00004 2.08283 A4 2.09666 -0.00004 0.00000 0.00174 0.00171 2.09836 A5 2.09355 0.00000 0.00000 -0.00081 -0.00080 2.09274 A6 2.03279 0.00005 0.00000 0.00036 0.00038 2.03316 A7 2.01132 -0.00002 0.00000 -0.00053 -0.00059 2.01074 A8 2.11884 0.00003 0.00000 0.00103 0.00105 2.11990 A9 2.15297 -0.00002 0.00000 -0.00045 -0.00043 2.15254 A10 2.01252 0.00005 0.00000 -0.00005 -0.00011 2.01241 A11 2.16473 -0.00003 0.00000 0.00010 0.00012 2.16485 A12 2.10587 -0.00002 0.00000 -0.00010 -0.00008 2.10579 A13 2.09065 -0.00004 0.00000 -0.00280 -0.00283 2.08783 A14 1.57993 0.00001 0.00000 0.00671 0.00671 1.58663 A15 2.04555 0.00003 0.00000 0.00005 0.00005 2.04560 A16 1.70040 0.00002 0.00000 -0.00022 -0.00021 1.70019 A17 2.11442 0.00000 0.00000 0.00105 0.00106 2.11548 A18 1.66741 -0.00001 0.00000 -0.00018 -0.00018 1.66723 A19 2.06123 0.00004 0.00000 -0.00068 -0.00069 2.06054 A20 2.09659 0.00000 0.00000 0.00066 0.00067 2.09725 A21 2.11457 -0.00005 0.00000 -0.00007 -0.00006 2.11450 A22 2.15596 -0.00001 0.00000 -0.00018 -0.00018 2.15578 A23 2.15435 0.00000 0.00000 0.00017 0.00017 2.15452 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15394 0.00000 0.00000 -0.00003 -0.00003 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97065 0.00000 0.00000 0.00003 0.00003 1.97068 A28 2.07911 -0.00004 0.00000 0.00154 0.00154 2.08065 A29 2.24398 -0.00007 0.00000 0.00091 0.00091 2.24489 D1 -0.47338 0.00006 0.00000 0.00420 0.00422 -0.46916 D2 3.04674 0.00000 0.00000 0.00023 0.00024 3.04698 D3 2.80401 0.00006 0.00000 0.00426 0.00426 2.80827 D4 0.04093 0.00000 0.00000 0.00028 0.00028 0.04122 D5 -0.00459 -0.00004 0.00000 0.00030 0.00030 -0.00429 D6 -2.99063 -0.00002 0.00000 0.00094 0.00093 -2.98970 D7 3.00272 -0.00003 0.00000 0.00019 0.00020 3.00292 D8 0.01668 -0.00002 0.00000 0.00083 0.00083 0.01751 D9 0.42883 -0.00008 0.00000 -0.01558 -0.01558 0.41325 D10 -2.70283 -0.00010 0.00000 -0.02035 -0.02035 -2.72318 D11 -3.07856 -0.00004 0.00000 -0.01200 -0.01199 -3.09055 D12 0.07297 -0.00005 0.00000 -0.01677 -0.01676 0.05621 D13 0.05126 0.00004 0.00000 0.02097 0.02097 0.07223 D14 -3.07843 0.00007 0.00000 0.02659 0.02659 -3.05184 D15 -3.10048 0.00005 0.00000 0.02585 0.02585 -3.07463 D16 0.05301 0.00008 0.00000 0.03147 0.03147 0.08448 D17 0.00247 0.00002 0.00000 0.00469 0.00469 0.00716 D18 3.13111 0.00001 0.00000 0.00437 0.00437 3.13548 D19 -3.12836 0.00000 0.00000 -0.00048 -0.00048 -3.12884 D20 0.00027 0.00000 0.00000 -0.00079 -0.00079 -0.00052 D21 -0.51680 -0.00002 0.00000 -0.01717 -0.01716 -0.53397 D22 1.20876 0.00001 0.00000 -0.01380 -0.01381 1.19495 D23 2.89296 0.00000 0.00000 -0.01053 -0.01053 2.88242 D24 2.61332 -0.00005 0.00000 -0.02258 -0.02257 2.59075 D25 -1.94430 -0.00002 0.00000 -0.01921 -0.01922 -1.96352 D26 -0.26010 -0.00003 0.00000 -0.01594 -0.01594 -0.27604 D27 0.01252 -0.00001 0.00000 -0.00100 -0.00100 0.01151 D28 -3.13200 -0.00001 0.00000 -0.00122 -0.00122 -3.13322 D29 -3.11657 0.00002 0.00000 0.00490 0.00490 -3.11167 D30 0.02210 0.00002 0.00000 0.00468 0.00468 0.02678 D31 0.50601 0.00000 0.00000 0.00573 0.00572 0.51174 D32 -2.79281 -0.00001 0.00000 0.00515 0.00515 -2.78766 D33 -1.15009 -0.00001 0.00000 -0.00145 -0.00146 -1.15155 D34 1.83427 -0.00002 0.00000 -0.00203 -0.00203 1.83224 D35 -2.91454 -0.00002 0.00000 -0.00136 -0.00137 -2.91591 D36 0.06983 -0.00003 0.00000 -0.00194 -0.00194 0.06788 D37 -1.20299 0.00013 0.00000 0.00630 0.00631 -1.19667 D38 0.89391 0.00010 0.00000 0.00450 0.00449 0.89841 D39 3.03122 0.00010 0.00000 0.00550 0.00550 3.03672 D40 -1.85103 -0.00006 0.00000 -0.00514 -0.00514 -1.85618 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.059465 0.001800 NO RMS Displacement 0.016356 0.001200 NO Predicted change in Energy=-1.031929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600355 -0.322961 1.724427 2 6 0 -0.211679 0.854002 1.099657 3 6 0 1.062645 0.914619 0.353702 4 6 0 1.572690 -0.394312 -0.136801 5 6 0 0.679034 -1.558640 0.111077 6 6 0 -0.147097 -1.564423 1.227063 7 6 0 2.755577 -0.558239 -0.744388 8 6 0 1.700240 2.077143 0.150390 9 8 0 -0.620984 -0.870751 -1.159783 10 8 0 -2.734571 0.491663 -0.444542 11 16 0 -1.365378 0.355591 -0.832862 12 1 0 3.451769 0.249345 -0.923433 13 1 0 3.113476 -1.512693 -1.103728 14 1 0 1.337269 3.025769 0.515384 15 1 0 2.634211 2.161993 -0.383831 16 1 0 0.890296 -2.476285 -0.440979 17 1 0 -0.555584 -2.490752 1.618501 18 1 0 -1.351999 -0.306099 2.516332 19 1 0 -0.630426 1.807728 1.426575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388037 0.000000 3 C 2.485167 1.477845 0.000000 4 C 2.862059 2.504214 1.487965 0.000000 5 C 2.401382 2.755268 2.514564 1.488530 0.000000 6 C 1.412105 2.422639 2.893420 2.487358 1.388507 7 C 4.172850 3.768227 2.498226 1.339872 2.458587 8 C 3.678428 2.460207 1.341390 2.491353 3.776682 9 O 2.935841 2.871824 2.883191 2.466920 1.943792 10 O 3.150066 2.980071 3.903195 4.408191 4.020591 11 S 2.754163 2.305225 2.759663 3.111125 2.955490 12 H 4.874259 4.228399 2.789548 2.136357 3.468008 13 H 4.817308 4.638190 3.495977 2.135356 2.721097 14 H 4.053414 2.730786 2.135068 3.489660 4.649037 15 H 4.591531 3.465641 2.137690 2.778947 4.232110 16 H 3.398209 3.831282 3.487041 2.211967 1.091545 17 H 2.170839 3.402183 3.976799 3.464923 2.159963 18 H 1.091956 2.157111 3.463759 3.949772 3.388098 19 H 2.151618 1.091704 2.194354 3.485232 3.844172 6 7 8 9 10 6 C 0.000000 7 C 3.650279 0.000000 8 C 4.222900 2.976508 0.000000 9 O 2.530372 3.416340 3.974257 0.000000 10 O 3.703616 5.597671 4.747129 2.614381 0.000000 11 S 3.068216 4.221988 3.650827 1.471365 1.429684 12 H 4.567956 1.081172 2.749872 4.230578 6.209577 13 H 4.008316 1.080832 4.056719 3.789647 6.217042 14 H 4.876443 4.055088 1.079287 4.671596 4.891118 15 H 4.921059 2.746706 1.079302 4.516185 5.622944 16 H 2.165651 2.692625 4.662557 2.319135 4.684911 17 H 1.085436 4.503514 5.301864 3.216759 4.230713 18 H 2.167345 5.250528 4.538027 3.790387 3.363733 19 H 3.412450 4.666465 2.670812 3.723384 3.108140 11 12 13 14 15 11 S 0.000000 12 H 4.819169 0.000000 13 H 4.860451 1.803254 0.000000 14 H 4.031367 3.774896 5.135569 0.000000 15 H 4.411510 2.148905 3.775084 1.799098 0.000000 16 H 3.641587 3.771334 2.512026 5.602412 4.955615 17 H 3.842735 5.479821 4.672165 5.935635 5.985997 18 H 3.413958 5.934365 5.873769 4.726236 5.512920 19 H 2.784585 4.961392 5.607533 2.487110 3.749790 16 17 18 19 16 H 0.000000 17 H 2.516394 0.000000 18 H 4.299219 2.492606 0.000000 19 H 4.914583 4.303414 2.485257 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 -0.572110 -0.374253 1.730036 2 6 0 -0.204972 0.822824 1.130983 3 6 0 1.052164 0.913817 0.359392 4 6 0 1.559763 -0.376893 -0.179542 5 6 0 0.679382 -1.554171 0.054269 6 6 0 -0.121874 -1.597731 1.187425 7 6 0 2.729999 -0.514952 -0.817306 8 6 0 1.677548 2.086194 0.175664 9 8 0 -0.652801 -0.839536 -1.167578 10 8 0 -2.758906 0.486779 -0.367454 11 16 0 -1.397758 0.371625 -0.789367 12 1 0 3.416807 0.302362 -0.988260 13 1 0 3.086082 -1.456171 -1.211654 14 1 0 1.316558 3.021390 0.575606 15 1 0 2.598935 2.192931 -0.376192 16 1 0 0.884375 -2.454136 -0.528406 17 1 0 -0.515595 -2.537757 1.560931 18 1 0 -1.306196 -0.385386 2.538344 19 1 0 -0.622596 1.763810 1.494239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586219 0.9422185 0.8590913 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 347.7623015989 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007217 0.000126 -0.002454 Ang= -0.87 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) = 0.644065224498E-02 A.U. after 15 cycles NFock= 14 Conv=0.17D-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 0.000025759 0.000030888 -0.000014444 2 6 -0.000011951 -0.000034544 0.000000266 3 6 -0.000013642 -0.000010453 0.000016658 4 6 -0.000024860 0.000005747 -0.000015748 5 6 0.000038791 -0.000020970 0.000042393 6 6 0.000017220 0.000012139 0.000005742 7 6 0.000007186 -0.000008400 0.000005952 8 6 -0.000003639 0.000006668 -0.000003955 9 8 0.000033469 -0.000048157 -0.000027273 10 8 0.000004080 0.000004982 -0.000001081 11 16 -0.000056050 0.000055415 0.000003751 12 1 0.000001862 0.000000568 0.000000914 13 1 0.000000164 0.000000067 -0.000001425 14 1 0.000000658 -0.000000394 0.000000945 15 1 -0.000000254 0.000001153 -0.000000715 16 1 -0.000013264 0.000005674 -0.000011659 17 1 -0.000009589 0.000000306 -0.000006648 18 1 -0.000005721 -0.000001532 -0.000003474 19 1 0.000009781 0.000000841 0.000009801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056050 RMS 0.000018856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077225 RMS 0.000012639 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05779 0.00194 0.01177 0.01226 0.01341 Eigenvalues --- 0.01758 0.01926 0.01954 0.02112 0.02661 Eigenvalues --- 0.03133 0.04324 0.04413 0.04683 0.05392 Eigenvalues --- 0.06719 0.08492 0.08551 0.08951 0.09055 Eigenvalues --- 0.09646 0.10299 0.10543 0.10698 0.10740 Eigenvalues --- 0.12154 0.14207 0.14589 0.15097 0.16298 Eigenvalues --- 0.21450 0.25628 0.26294 0.26677 0.26794 Eigenvalues --- 0.26931 0.27401 0.27501 0.27916 0.28172 Eigenvalues --- 0.32620 0.36556 0.37269 0.40931 0.43692 Eigenvalues --- 0.48072 0.51156 0.63999 0.76076 0.77299 Eigenvalues --- 1.32066 Eigenvectors required to have negative eigenvalues: R11 R18 D1 D9 R1 1 -0.71807 0.25771 -0.23187 0.22529 0.17129 R10 A29 D10 D3 R2 1 0.15942 -0.15707 0.15551 -0.14645 -0.14317 RFO step: Lambda0=3.083598168D-09 Lambda=-8.77071136D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100822 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62301 -0.00004 0.00000 -0.00007 -0.00007 2.62294 R2 2.66849 -0.00001 0.00000 -0.00004 -0.00004 2.66845 R3 2.06350 0.00000 0.00000 0.00002 0.00002 2.06352 R4 2.79272 -0.00002 0.00000 -0.00003 -0.00003 2.79269 R5 2.06302 0.00000 0.00000 0.00001 0.00001 2.06303 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53486 0.00001 0.00000 0.00001 0.00001 2.53487 R8 2.81291 -0.00001 0.00000 -0.00001 -0.00001 2.81290 R9 2.53199 0.00001 0.00000 0.00000 0.00000 2.53199 R10 2.62390 -0.00001 0.00000 0.00002 0.00002 2.62391 R11 3.67323 0.00003 0.00000 -0.00010 -0.00010 3.67314 R12 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78048 0.00008 0.00000 0.00030 0.00030 2.78078 R19 2.70171 0.00000 0.00000 -0.00002 -0.00002 2.70169 A1 2.09099 0.00000 0.00000 0.00003 0.00003 2.09103 A2 2.10143 0.00000 0.00000 0.00000 0.00000 2.10144 A3 2.08283 0.00000 0.00000 -0.00005 -0.00005 2.08279 A4 2.09836 0.00000 0.00000 0.00007 0.00007 2.09843 A5 2.09274 0.00000 0.00000 -0.00003 -0.00003 2.09271 A6 2.03316 0.00000 0.00000 -0.00007 -0.00007 2.03310 A7 2.01074 0.00000 0.00000 0.00000 0.00000 2.01074 A8 2.11990 -0.00001 0.00000 0.00000 0.00000 2.11990 A9 2.15254 0.00001 0.00000 -0.00001 -0.00001 2.15253 A10 2.01241 0.00000 0.00000 -0.00005 -0.00005 2.01236 A11 2.16485 0.00001 0.00000 0.00006 0.00006 2.16491 A12 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A13 2.08783 -0.00001 0.00000 -0.00013 -0.00013 2.08769 A14 1.58663 0.00000 0.00000 0.00005 0.00005 1.58669 A15 2.04560 0.00001 0.00000 0.00010 0.00010 2.04570 A16 1.70019 0.00001 0.00000 0.00011 0.00011 1.70030 A17 2.11548 0.00000 0.00000 0.00008 0.00008 2.11555 A18 1.66723 -0.00002 0.00000 -0.00032 -0.00032 1.66691 A19 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 A20 2.09725 0.00000 0.00000 -0.00001 -0.00001 2.09725 A21 2.11450 0.00000 0.00000 0.00000 0.00000 2.11451 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08065 0.00005 0.00000 0.00007 0.00007 2.08072 A29 2.24489 0.00001 0.00000 0.00003 0.00003 2.24492 D1 -0.46916 0.00000 0.00000 0.00012 0.00012 -0.46904 D2 3.04698 0.00000 0.00000 0.00021 0.00021 3.04719 D3 2.80827 0.00000 0.00000 0.00021 0.00021 2.80848 D4 0.04122 0.00001 0.00000 0.00031 0.00031 0.04153 D5 -0.00429 0.00000 0.00000 0.00024 0.00024 -0.00405 D6 -2.98970 0.00001 0.00000 0.00036 0.00036 -2.98934 D7 3.00292 0.00000 0.00000 0.00015 0.00015 3.00307 D8 0.01751 0.00000 0.00000 0.00027 0.00027 0.01778 D9 0.41325 0.00000 0.00000 -0.00088 -0.00088 0.41237 D10 -2.72318 0.00000 0.00000 -0.00104 -0.00104 -2.72422 D11 -3.09055 -0.00001 0.00000 -0.00096 -0.00096 -3.09152 D12 0.05621 -0.00001 0.00000 -0.00113 -0.00113 0.05507 D13 0.07223 0.00000 0.00000 0.00121 0.00121 0.07344 D14 -3.05184 0.00001 0.00000 0.00157 0.00157 -3.05027 D15 -3.07463 0.00000 0.00000 0.00138 0.00138 -3.07325 D16 0.08448 0.00001 0.00000 0.00174 0.00174 0.08622 D17 0.00716 0.00000 0.00000 0.00021 0.00021 0.00737 D18 3.13548 0.00000 0.00000 0.00021 0.00021 3.13570 D19 -3.12884 0.00000 0.00000 0.00003 0.00003 -3.12881 D20 -0.00052 0.00000 0.00000 0.00003 0.00003 -0.00049 D21 -0.53397 0.00000 0.00000 -0.00090 -0.00090 -0.53486 D22 1.19495 0.00002 0.00000 -0.00076 -0.00076 1.19419 D23 2.88242 0.00000 0.00000 -0.00109 -0.00109 2.88134 D24 2.59075 0.00000 0.00000 -0.00125 -0.00125 2.58950 D25 -1.96352 0.00001 0.00000 -0.00111 -0.00111 -1.96463 D26 -0.27604 -0.00001 0.00000 -0.00144 -0.00144 -0.27748 D27 0.01151 0.00000 0.00000 -0.00008 -0.00008 0.01143 D28 -3.13322 0.00000 0.00000 -0.00007 -0.00007 -3.13330 D29 -3.11167 0.00000 0.00000 0.00030 0.00030 -3.11137 D30 0.02678 0.00000 0.00000 0.00031 0.00031 0.02709 D31 0.51174 0.00000 0.00000 0.00014 0.00014 0.51188 D32 -2.78766 -0.00001 0.00000 0.00002 0.00002 -2.78764 D33 -1.15155 0.00000 0.00000 0.00004 0.00004 -1.15151 D34 1.83224 -0.00001 0.00000 -0.00008 -0.00008 1.83216 D35 -2.91591 0.00000 0.00000 0.00034 0.00034 -2.91557 D36 0.06788 0.00000 0.00000 0.00022 0.00022 0.06810 D37 -1.19667 0.00000 0.00000 -0.00038 -0.00038 -1.19705 D38 0.89841 0.00000 0.00000 -0.00049 -0.00049 0.89791 D39 3.03672 0.00000 0.00000 -0.00047 -0.00047 3.03625 D40 -1.85618 0.00000 0.00000 0.00057 0.00057 -1.85561 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003492 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-4.231191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600044 -0.323245 1.724501 2 6 0 -0.211439 0.853829 1.099979 3 6 0 1.062534 0.914568 0.353467 4 6 0 1.572791 -0.394385 -0.136759 5 6 0 0.678843 -1.558605 0.110541 6 6 0 -0.147149 -1.564615 1.226641 7 6 0 2.756212 -0.558527 -0.743246 8 6 0 1.699583 2.077245 0.149275 9 8 0 -0.620987 -0.869899 -1.159991 10 8 0 -2.734699 0.492017 -0.443610 11 16 0 -1.365606 0.356312 -0.832379 12 1 0 3.452742 0.248925 -0.921585 13 1 0 3.114248 -1.513029 -1.102318 14 1 0 1.336484 3.025893 0.514079 15 1 0 2.633198 2.162214 -0.385546 16 1 0 0.889617 -2.475990 -0.442121 17 1 0 -0.555887 -2.490986 1.617725 18 1 0 -1.351489 -0.306543 2.516615 19 1 0 -0.629818 1.807518 1.427494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388000 0.000000 3 C 2.485172 1.477828 0.000000 4 C 2.861916 2.504205 1.487966 0.000000 5 C 2.401361 2.755255 2.514520 1.488525 0.000000 6 C 1.412083 2.422612 2.893460 2.487265 1.388516 7 C 4.172479 3.768180 2.498266 1.339870 2.458570 8 C 3.678583 2.460202 1.341397 2.491355 3.776614 9 O 2.935910 2.871661 2.882554 2.466938 1.943741 10 O 3.149938 2.980002 3.902929 4.408439 4.020497 11 S 2.754182 2.305132 2.759301 3.111530 2.955635 12 H 4.873831 4.228340 2.789612 2.136356 3.467991 13 H 4.816893 4.638138 3.496007 2.135359 2.721085 14 H 4.053639 2.730788 2.135073 3.489661 4.648973 15 H 4.591694 3.465634 2.137697 2.778949 4.232032 16 H 3.398185 3.831201 3.486939 2.212025 1.091539 17 H 2.170819 3.402131 3.976862 3.464855 2.159976 18 H 1.091968 2.157089 3.463788 3.949624 3.388082 19 H 2.151569 1.091709 2.194299 3.485219 3.844183 6 7 8 9 10 6 C 0.000000 7 C 3.649954 0.000000 8 C 4.223065 2.976634 0.000000 9 O 2.530448 3.417031 3.973019 0.000000 10 O 3.703361 5.598528 4.746295 2.614535 0.000000 11 S 3.068250 4.223063 3.649745 1.471523 1.429675 12 H 4.567605 1.081174 2.750102 4.231297 6.210634 13 H 4.007920 1.080831 4.056825 3.790637 6.218061 14 H 4.876645 4.055189 1.079285 4.670267 4.890012 15 H 4.921252 2.746910 1.079300 4.514774 5.622031 16 H 2.165700 2.692864 4.662376 2.318791 4.684521 17 H 1.085439 4.503174 5.302097 3.216811 4.230204 18 H 2.167306 5.250085 4.538258 3.790572 3.363614 19 H 3.412417 4.666420 2.670713 3.723401 3.108391 11 12 13 14 15 11 S 0.000000 12 H 4.820371 0.000000 13 H 4.861728 1.803253 0.000000 14 H 4.030000 3.775081 5.135659 0.000000 15 H 4.410371 2.149341 3.775259 1.799093 0.000000 16 H 3.641466 3.771559 2.512397 5.602207 4.955422 17 H 3.842624 5.479445 4.671716 5.935913 5.986287 18 H 3.413991 5.933836 5.873253 4.726571 5.513169 19 H 2.784673 4.961319 5.607496 2.486988 3.749693 16 17 18 19 16 H 0.000000 17 H 2.516481 0.000000 18 H 4.299207 2.492545 0.000000 19 H 4.914528 4.303347 2.485205 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 -0.571869 -0.376230 1.729624 2 6 0 -0.205200 0.821549 1.131776 3 6 0 1.051651 0.913773 0.359897 4 6 0 1.560081 -0.376353 -0.179656 5 6 0 0.679843 -1.554045 0.052573 6 6 0 -0.121421 -1.599013 1.185679 7 6 0 2.731028 -0.513696 -0.816266 8 6 0 1.676014 2.086718 0.176278 9 8 0 -0.652260 -0.838234 -1.168592 10 8 0 -2.759129 0.486080 -0.366664 11 16 0 -1.397983 0.372182 -0.788894 12 1 0 3.417880 0.303878 -0.985810 13 1 0 3.087701 -1.454528 -1.211002 14 1 0 1.314446 3.021493 0.576679 15 1 0 2.597069 2.194383 -0.375949 16 1 0 0.884792 -2.453216 -0.531333 17 1 0 -0.515070 -2.539514 1.558072 18 1 0 -1.305866 -0.388436 2.538013 19 1 0 -0.622885 1.762038 1.496261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588557 0.9422600 0.8590166 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 347.7642642232 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000428 0.000027 -0.000176 Ang= -0.05 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) = 0.644062043091E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000002058 -0.000013286 0.000014766 2 6 -0.000003679 0.000011997 -0.000015674 3 6 0.000010325 0.000002033 0.000007991 4 6 -0.000004860 0.000002590 -0.000005100 5 6 0.000005213 -0.000005894 0.000004443 6 6 0.000006062 -0.000000179 0.000002992 7 6 0.000000162 0.000000154 0.000001431 8 6 -0.000000654 -0.000000758 -0.000001414 9 8 -0.000024787 0.000023678 0.000009348 10 8 -0.000004330 -0.000002139 -0.000001837 11 16 0.000018514 -0.000022569 -0.000013488 12 1 -0.000000120 0.000000080 -0.000000026 13 1 -0.000000126 -0.000000054 -0.000000264 14 1 0.000000378 0.000000067 0.000000528 15 1 -0.000000126 0.000000007 -0.000000220 16 1 0.000000732 0.000001413 -0.000001444 17 1 -0.000004216 0.000000264 -0.000004300 18 1 -0.000002230 0.000000705 -0.000002002 19 1 0.000001683 0.000001891 0.000004271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024787 RMS 0.000007907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031177 RMS 0.000005668 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06319 0.00187 0.01183 0.01242 0.01359 Eigenvalues --- 0.01756 0.01920 0.01948 0.02113 0.02661 Eigenvalues --- 0.03153 0.04181 0.04404 0.04594 0.05640 Eigenvalues --- 0.06720 0.08492 0.08552 0.08952 0.09056 Eigenvalues --- 0.09638 0.10300 0.10544 0.10698 0.10740 Eigenvalues --- 0.12158 0.14205 0.14589 0.15092 0.16299 Eigenvalues --- 0.21433 0.25630 0.26296 0.26696 0.26796 Eigenvalues --- 0.26932 0.27398 0.27497 0.27916 0.28170 Eigenvalues --- 0.32640 0.36581 0.37271 0.40921 0.43812 Eigenvalues --- 0.48079 0.51167 0.64029 0.76076 0.77299 Eigenvalues --- 1.31307 Eigenvectors required to have negative eigenvalues: R11 R18 D1 D9 R1 1 -0.72456 0.26199 -0.22854 0.22360 0.17397 R10 D3 A29 D10 R2 1 0.16120 -0.15801 -0.15697 0.15660 -0.14633 RFO step: Lambda0=1.391026086D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016890 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62294 0.00002 0.00000 0.00004 0.00004 2.62298 R2 2.66845 0.00000 0.00000 -0.00001 -0.00001 2.66844 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R5 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81290 0.00000 0.00000 0.00001 0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62391 0.00000 0.00000 0.00001 0.00001 2.62392 R11 3.67314 0.00001 0.00000 -0.00006 -0.00006 3.67308 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78078 -0.00003 0.00000 -0.00007 -0.00007 2.78071 R19 2.70169 0.00000 0.00000 0.00001 0.00001 2.70170 A1 2.09103 0.00000 0.00000 -0.00001 -0.00001 2.09102 A2 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A4 2.09843 0.00000 0.00000 -0.00003 -0.00003 2.09841 A5 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09270 A6 2.03310 0.00000 0.00000 0.00001 0.00001 2.03310 A7 2.01074 0.00000 0.00000 -0.00001 -0.00001 2.01073 A8 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A9 2.15253 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01236 0.00001 0.00000 0.00001 0.00001 2.01237 A11 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A12 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A13 2.08769 0.00000 0.00000 0.00002 0.00002 2.08771 A14 1.58669 0.00001 0.00000 0.00001 0.00001 1.58669 A15 2.04570 0.00000 0.00000 -0.00002 -0.00002 2.04569 A16 1.70030 0.00000 0.00000 -0.00002 -0.00002 1.70028 A17 2.11555 0.00000 0.00000 0.00000 0.00000 2.11555 A18 1.66691 -0.00001 0.00000 0.00003 0.00003 1.66694 A19 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 A20 2.09725 0.00000 0.00000 0.00001 0.00001 2.09725 A21 2.11451 0.00000 0.00000 -0.00001 -0.00001 2.11450 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08072 0.00003 0.00000 0.00002 0.00002 2.08075 A29 2.24492 -0.00001 0.00000 -0.00003 -0.00003 2.24489 D1 -0.46904 0.00000 0.00000 -0.00007 -0.00007 -0.46912 D2 3.04719 0.00000 0.00000 0.00002 0.00002 3.04721 D3 2.80848 0.00000 0.00000 -0.00004 -0.00004 2.80844 D4 0.04153 0.00000 0.00000 0.00006 0.00006 0.04159 D5 -0.00405 0.00000 0.00000 -0.00004 -0.00004 -0.00410 D6 -2.98934 0.00000 0.00000 0.00001 0.00001 -2.98934 D7 3.00307 0.00000 0.00000 -0.00008 -0.00008 3.00298 D8 0.01778 0.00000 0.00000 -0.00003 -0.00003 0.01774 D9 0.41237 0.00000 0.00000 0.00022 0.00022 0.41260 D10 -2.72422 0.00000 0.00000 0.00022 0.00022 -2.72401 D11 -3.09152 0.00000 0.00000 0.00012 0.00012 -3.09139 D12 0.05507 0.00000 0.00000 0.00012 0.00012 0.05519 D13 0.07344 0.00000 0.00000 -0.00024 -0.00024 0.07320 D14 -3.05027 0.00000 0.00000 -0.00027 -0.00027 -3.05054 D15 -3.07325 0.00000 0.00000 -0.00024 -0.00024 -3.07349 D16 0.08622 0.00000 0.00000 -0.00027 -0.00027 0.08595 D17 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D18 3.13570 0.00000 0.00000 -0.00001 -0.00001 3.13569 D19 -3.12881 0.00000 0.00000 -0.00001 -0.00001 -3.12882 D20 -0.00049 0.00000 0.00000 -0.00002 -0.00002 -0.00050 D21 -0.53486 0.00000 0.00000 0.00014 0.00014 -0.53473 D22 1.19419 0.00001 0.00000 0.00012 0.00012 1.19431 D23 2.88134 0.00000 0.00000 0.00015 0.00015 2.88149 D24 2.58950 0.00000 0.00000 0.00016 0.00016 2.58967 D25 -1.96463 0.00000 0.00000 0.00015 0.00015 -1.96448 D26 -0.27748 0.00000 0.00000 0.00018 0.00018 -0.27730 D27 0.01143 0.00000 0.00000 0.00000 0.00000 0.01143 D28 -3.13330 0.00000 0.00000 0.00001 0.00001 -3.13329 D29 -3.11137 0.00000 0.00000 -0.00003 -0.00003 -3.11140 D30 0.02709 0.00000 0.00000 -0.00002 -0.00002 0.02706 D31 0.51188 0.00000 0.00000 0.00001 0.00001 0.51189 D32 -2.78764 0.00000 0.00000 -0.00004 -0.00004 -2.78767 D33 -1.15151 -0.00001 0.00000 0.00002 0.00002 -1.15149 D34 1.83216 -0.00001 0.00000 -0.00003 -0.00003 1.83213 D35 -2.91557 0.00000 0.00000 -0.00001 -0.00001 -2.91557 D36 0.06810 0.00000 0.00000 -0.00005 -0.00005 0.06805 D37 -1.19705 0.00000 0.00000 0.00009 0.00009 -1.19696 D38 0.89791 0.00000 0.00000 0.00011 0.00011 0.89802 D39 3.03625 0.00000 0.00000 0.00011 0.00011 3.03636 D40 -1.85561 -0.00001 0.00000 -0.00012 -0.00012 -1.85573 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.372194D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,18) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.9437 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,17) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.807 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.4034 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.3349 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2314 -DE/DX = 0.0 ! ! A5 A(1,2,19) 119.9036 -DE/DX = 0.0 ! ! A6 A(3,2,19) 116.4879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2069 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4613 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.3311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2996 -DE/DX = 0.0 ! ! A11 A(3,4,7) 124.0404 -DE/DX = 0.0 ! ! A12 A(5,4,7) 120.6519 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.616 -DE/DX = 0.0 ! ! A14 A(4,5,9) 90.9104 -DE/DX = 0.0 ! ! A15 A(4,5,16) 117.2103 -DE/DX = 0.0 ! ! A16 A(6,5,9) 97.4197 -DE/DX = 0.0 ! ! A17 A(6,5,16) 121.2123 -DE/DX = 0.0 ! ! A18 A(9,5,16) 95.5068 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0595 -DE/DX = 0.0 ! ! A20 A(1,6,17) 120.1634 -DE/DX = 0.0 ! ! A21 A(5,6,17) 121.1523 -DE/DX = 0.0 ! ! A22 A(4,7,12) 123.517 -DE/DX = 0.0 ! ! A23 A(4,7,13) 123.4456 -DE/DX = 0.0 ! ! A24 A(12,7,13) 113.0372 -DE/DX = 0.0 ! ! A25 A(3,8,14) 123.41 -DE/DX = 0.0 ! ! A26 A(3,8,15) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,8,15) 112.9115 -DE/DX = 0.0 ! ! A28 A(5,9,11) 119.2167 -DE/DX = 0.0 ! ! A29 A(9,11,10) 128.6245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8741 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 174.5912 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 160.9141 -DE/DX = 0.0 ! ! D4 D(18,1,2,19) 2.3794 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2322 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) -171.2768 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) 172.063 -DE/DX = 0.0 ! ! D8 D(18,1,6,17) 1.0185 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6273 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -156.0864 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -177.1308 -DE/DX = 0.0 ! ! D12 D(19,2,3,8) 3.1555 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.2078 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -174.7676 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -176.0845 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 4.9401 -DE/DX = 0.0 ! ! D17 D(2,3,8,14) 0.4221 -DE/DX = 0.0 ! ! D18 D(2,3,8,15) 179.6621 -DE/DX = 0.0 ! ! D19 D(4,3,8,14) -179.2679 -DE/DX = 0.0 ! ! D20 D(4,3,8,15) -0.0279 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.6454 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 68.422 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 165.0885 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 148.3677 -DE/DX = 0.0 ! ! D25 D(7,4,5,9) -112.565 -DE/DX = 0.0 ! ! D26 D(7,4,5,16) -15.8985 -DE/DX = 0.0 ! ! D27 D(3,4,7,12) 0.655 -DE/DX = 0.0 ! ! D28 D(3,4,7,13) -179.5248 -DE/DX = 0.0 ! ! D29 D(5,4,7,12) -178.2682 -DE/DX = 0.0 ! ! D30 D(5,4,7,13) 1.552 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3285 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -159.7199 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -65.9767 -DE/DX = 0.0 ! ! D34 D(9,5,6,17) 104.975 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -167.0497 -DE/DX = 0.0 ! ! D36 D(16,5,6,17) 3.902 -DE/DX = 0.0 ! ! D37 D(4,5,9,11) -68.5859 -DE/DX = 0.0 ! ! D38 D(6,5,9,11) 51.4465 -DE/DX = 0.0 ! ! D39 D(16,5,9,11) 173.9645 -DE/DX = 0.0 ! ! D40 D(5,9,11,10) -106.3184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600044 -0.323245 1.724501 2 6 0 -0.211439 0.853829 1.099979 3 6 0 1.062534 0.914568 0.353467 4 6 0 1.572791 -0.394385 -0.136759 5 6 0 0.678843 -1.558605 0.110541 6 6 0 -0.147149 -1.564615 1.226641 7 6 0 2.756212 -0.558527 -0.743246 8 6 0 1.699583 2.077245 0.149275 9 8 0 -0.620987 -0.869899 -1.159991 10 8 0 -2.734699 0.492017 -0.443610 11 16 0 -1.365606 0.356312 -0.832379 12 1 0 3.452742 0.248925 -0.921585 13 1 0 3.114248 -1.513029 -1.102318 14 1 0 1.336484 3.025893 0.514079 15 1 0 2.633198 2.162214 -0.385546 16 1 0 0.889617 -2.475990 -0.442121 17 1 0 -0.555887 -2.490986 1.617725 18 1 0 -1.351489 -0.306543 2.516615 19 1 0 -0.629818 1.807518 1.427494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388000 0.000000 3 C 2.485172 1.477828 0.000000 4 C 2.861916 2.504205 1.487966 0.000000 5 C 2.401361 2.755255 2.514520 1.488525 0.000000 6 C 1.412083 2.422612 2.893460 2.487265 1.388516 7 C 4.172479 3.768180 2.498266 1.339870 2.458570 8 C 3.678583 2.460202 1.341397 2.491355 3.776614 9 O 2.935910 2.871661 2.882554 2.466938 1.943741 10 O 3.149938 2.980002 3.902929 4.408439 4.020497 11 S 2.754182 2.305132 2.759301 3.111530 2.955635 12 H 4.873831 4.228340 2.789612 2.136356 3.467991 13 H 4.816893 4.638138 3.496007 2.135359 2.721085 14 H 4.053639 2.730788 2.135073 3.489661 4.648973 15 H 4.591694 3.465634 2.137697 2.778949 4.232032 16 H 3.398185 3.831201 3.486939 2.212025 1.091539 17 H 2.170819 3.402131 3.976862 3.464855 2.159976 18 H 1.091968 2.157089 3.463788 3.949624 3.388082 19 H 2.151569 1.091709 2.194299 3.485219 3.844183 6 7 8 9 10 6 C 0.000000 7 C 3.649954 0.000000 8 C 4.223065 2.976634 0.000000 9 O 2.530448 3.417031 3.973019 0.000000 10 O 3.703361 5.598528 4.746295 2.614535 0.000000 11 S 3.068250 4.223063 3.649745 1.471523 1.429675 12 H 4.567605 1.081174 2.750102 4.231297 6.210634 13 H 4.007920 1.080831 4.056825 3.790637 6.218061 14 H 4.876645 4.055189 1.079285 4.670267 4.890012 15 H 4.921252 2.746910 1.079300 4.514774 5.622031 16 H 2.165700 2.692864 4.662376 2.318791 4.684521 17 H 1.085439 4.503174 5.302097 3.216811 4.230204 18 H 2.167306 5.250085 4.538258 3.790572 3.363614 19 H 3.412417 4.666420 2.670713 3.723401 3.108391 11 12 13 14 15 11 S 0.000000 12 H 4.820371 0.000000 13 H 4.861728 1.803253 0.000000 14 H 4.030000 3.775081 5.135659 0.000000 15 H 4.410371 2.149341 3.775259 1.799093 0.000000 16 H 3.641466 3.771559 2.512397 5.602207 4.955422 17 H 3.842624 5.479445 4.671716 5.935913 5.986287 18 H 3.413991 5.933836 5.873253 4.726571 5.513169 19 H 2.784673 4.961319 5.607496 2.486988 3.749693 16 17 18 19 16 H 0.000000 17 H 2.516481 0.000000 18 H 4.299207 2.492545 0.000000 19 H 4.914528 4.303347 2.485205 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 -0.571869 -0.376230 1.729624 2 6 0 -0.205200 0.821549 1.131776 3 6 0 1.051651 0.913773 0.359897 4 6 0 1.560081 -0.376353 -0.179656 5 6 0 0.679843 -1.554045 0.052573 6 6 0 -0.121421 -1.599013 1.185679 7 6 0 2.731028 -0.513696 -0.816266 8 6 0 1.676014 2.086718 0.176278 9 8 0 -0.652260 -0.838234 -1.168592 10 8 0 -2.759129 0.486080 -0.366664 11 16 0 -1.397983 0.372182 -0.788894 12 1 0 3.417880 0.303878 -0.985810 13 1 0 3.087701 -1.454528 -1.211002 14 1 0 1.314446 3.021493 0.576679 15 1 0 2.597069 2.194383 -0.375949 16 1 0 0.884792 -2.453216 -0.531333 17 1 0 -0.515070 -2.539514 1.558072 18 1 0 -1.305866 -0.388436 2.538013 19 1 0 -0.622885 1.762038 1.496261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588557 0.9422600 0.8590166 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996859 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008069 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353770 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.327594 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400779 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624156 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628664 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810162 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838103 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854864 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827419 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853436 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 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828590 Mulliken charges: 1 1 C 0.003141 2 C -0.349656 3 C 0.099430 4 C -0.008069 5 C 0.122843 6 C -0.353770 7 C -0.327594 8 C -0.400779 9 O -0.624156 10 O -0.628664 11 S 1.189838 12 H 0.160331 13 H 0.158192 14 H 0.161325 15 H 0.161897 16 H 0.145136 17 H 0.172581 18 H 0.146564 19 H 0.171410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149705 2 C -0.178246 3 C 0.099430 4 C -0.008069 5 C 0.267979 6 C -0.181189 7 C -0.009071 8 C -0.077557 9 O -0.624156 10 O -0.628664 11 S 1.189838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4722 Y= 0.3399 Z= 0.0817 Tot= 2.4968 N-N= 3.477642642232D+02 E-N=-6.237562481761D+02 KE=-3.449011906887D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C8H8O2S1|XS3015|28-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.6000440872,-0.3232448388,1. 7245014529|C,-0.2114393681,0.8538291754,1.0999793274|C,1.0625336295,0. 9145677481,0.3534672225|C,1.5727914271,-0.3943854454,-0.1367587954|C,0 .6788433072,-1.558604646,0.1105412203|C,-0.1471487009,-1.5646148136,1. 2266405723|C,2.7562115326,-0.558527113,-0.7432456235|C,1.6995831703,2. 0772450009,0.149274662|O,-0.6209868777,-0.8698987396,-1.1599913442|O,- 2.7346985065,0.4920166257,-0.4436103697|S,-1.3656064794,0.3563119632,- 0.8323787479|H,3.4527421107,0.2489245097,-0.9215853445|H,3.1142484484, -1.5130288059,-1.102317624|H,1.3364836757,3.0258928938,0.5140789675|H, 2.6331975349,2.1622138465,-0.3855463068|H,0.8896173305,-2.4759904639,- 0.4421210864|H,-0.555887183,-2.4909862988,1.6177251857|H,-1.3514894906 ,-0.3065425387,2.5166149963|H,-0.6298184735,1.8075179404,1.4274936357| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.287e-009|RMSF= 7.907e-006|Dipole=0.9726852,0.12788,0.0495046|PG=C01 [X(C8H8O2S1)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 20:47:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6000440872,-0.3232448388,1.7245014529 C,0,-0.2114393681,0.8538291754,1.0999793274 C,0,1.0625336295,0.9145677481,0.3534672225 C,0,1.5727914271,-0.3943854454,-0.1367587954 C,0,0.6788433072,-1.558604646,0.1105412203 C,0,-0.1471487009,-1.5646148136,1.2266405723 C,0,2.7562115326,-0.558527113,-0.7432456235 C,0,1.6995831703,2.0772450009,0.149274662 O,0,-0.6209868777,-0.8698987396,-1.1599913442 O,0,-2.7346985065,0.4920166257,-0.4436103697 S,0,-1.3656064794,0.3563119632,-0.8323787479 H,0,3.4527421107,0.2489245097,-0.9215853445 H,0,3.1142484484,-1.5130288059,-1.102317624 H,0,1.3364836757,3.0258928938,0.5140789675 H,0,2.6331975349,2.1622138465,-0.3855463068 H,0,0.8896173305,-2.4759904639,-0.4421210864 H,0,-0.555887183,-2.4909862988,1.6177251857 H,0,-1.3514894906,-0.3065425387,2.5166149963 H,0,-0.6298184735,1.8075179404,1.4274936357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.9437 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.807 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.4034 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 119.3349 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2314 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 119.9036 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 116.4879 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2069 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.4613 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 123.3311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.2996 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 124.0404 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 120.6519 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.616 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 90.9104 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 117.2103 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 97.4197 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 121.2123 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 95.5068 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0595 calculate D2E/DX2 analytically ! ! A20 A(1,6,17) 120.1634 calculate D2E/DX2 analytically ! ! A21 A(5,6,17) 121.1523 calculate D2E/DX2 analytically ! ! A22 A(4,7,12) 123.517 calculate D2E/DX2 analytically ! ! A23 A(4,7,13) 123.4456 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(3,8,14) 123.41 calculate D2E/DX2 analytically ! ! A26 A(3,8,15) 123.6748 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 112.9115 calculate D2E/DX2 analytically ! ! A28 A(5,9,11) 119.2167 calculate D2E/DX2 analytically ! ! A29 A(9,11,10) 128.6245 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.8741 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 174.5912 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 160.9141 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,19) 2.3794 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2322 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) -171.2768 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) 172.063 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,17) 1.0185 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 23.6273 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -156.0864 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -177.1308 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,8) 3.1555 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 4.2078 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) -174.7676 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -176.0845 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 4.9401 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,14) 0.4221 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,15) 179.6621 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,14) -179.2679 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) -0.0279 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -30.6454 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 68.422 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 165.0885 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 148.3677 calculate D2E/DX2 analytically ! ! D25 D(7,4,5,9) -112.565 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,16) -15.8985 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,12) 0.655 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,13) -179.5248 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,12) -178.2682 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,13) 1.552 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 29.3285 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -159.7199 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -65.9767 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,17) 104.975 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -167.0497 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,17) 3.902 calculate D2E/DX2 analytically ! ! D37 D(4,5,9,11) -68.5859 calculate D2E/DX2 analytically ! ! D38 D(6,5,9,11) 51.4465 calculate D2E/DX2 analytically ! ! D39 D(16,5,9,11) 173.9645 calculate D2E/DX2 analytically ! ! D40 D(5,9,11,10) -106.3184 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 -0.600044 -0.323245 1.724501 2 6 0 -0.211439 0.853829 1.099979 3 6 0 1.062534 0.914568 0.353467 4 6 0 1.572791 -0.394385 -0.136759 5 6 0 0.678843 -1.558605 0.110541 6 6 0 -0.147149 -1.564615 1.226641 7 6 0 2.756212 -0.558527 -0.743246 8 6 0 1.699583 2.077245 0.149275 9 8 0 -0.620987 -0.869899 -1.159991 10 8 0 -2.734699 0.492017 -0.443610 11 16 0 -1.365606 0.356312 -0.832379 12 1 0 3.452742 0.248925 -0.921585 13 1 0 3.114248 -1.513029 -1.102318 14 1 0 1.336484 3.025893 0.514079 15 1 0 2.633198 2.162214 -0.385546 16 1 0 0.889617 -2.475990 -0.442121 17 1 0 -0.555887 -2.490986 1.617725 18 1 0 -1.351489 -0.306543 2.516615 19 1 0 -0.629818 1.807518 1.427494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388000 0.000000 3 C 2.485172 1.477828 0.000000 4 C 2.861916 2.504205 1.487966 0.000000 5 C 2.401361 2.755255 2.514520 1.488525 0.000000 6 C 1.412083 2.422612 2.893460 2.487265 1.388516 7 C 4.172479 3.768180 2.498266 1.339870 2.458570 8 C 3.678583 2.460202 1.341397 2.491355 3.776614 9 O 2.935910 2.871661 2.882554 2.466938 1.943741 10 O 3.149938 2.980002 3.902929 4.408439 4.020497 11 S 2.754182 2.305132 2.759301 3.111530 2.955635 12 H 4.873831 4.228340 2.789612 2.136356 3.467991 13 H 4.816893 4.638138 3.496007 2.135359 2.721085 14 H 4.053639 2.730788 2.135073 3.489661 4.648973 15 H 4.591694 3.465634 2.137697 2.778949 4.232032 16 H 3.398185 3.831201 3.486939 2.212025 1.091539 17 H 2.170819 3.402131 3.976862 3.464855 2.159976 18 H 1.091968 2.157089 3.463788 3.949624 3.388082 19 H 2.151569 1.091709 2.194299 3.485219 3.844183 6 7 8 9 10 6 C 0.000000 7 C 3.649954 0.000000 8 C 4.223065 2.976634 0.000000 9 O 2.530448 3.417031 3.973019 0.000000 10 O 3.703361 5.598528 4.746295 2.614535 0.000000 11 S 3.068250 4.223063 3.649745 1.471523 1.429675 12 H 4.567605 1.081174 2.750102 4.231297 6.210634 13 H 4.007920 1.080831 4.056825 3.790637 6.218061 14 H 4.876645 4.055189 1.079285 4.670267 4.890012 15 H 4.921252 2.746910 1.079300 4.514774 5.622031 16 H 2.165700 2.692864 4.662376 2.318791 4.684521 17 H 1.085439 4.503174 5.302097 3.216811 4.230204 18 H 2.167306 5.250085 4.538258 3.790572 3.363614 19 H 3.412417 4.666420 2.670713 3.723401 3.108391 11 12 13 14 15 11 S 0.000000 12 H 4.820371 0.000000 13 H 4.861728 1.803253 0.000000 14 H 4.030000 3.775081 5.135659 0.000000 15 H 4.410371 2.149341 3.775259 1.799093 0.000000 16 H 3.641466 3.771559 2.512397 5.602207 4.955422 17 H 3.842624 5.479445 4.671716 5.935913 5.986287 18 H 3.413991 5.933836 5.873253 4.726571 5.513169 19 H 2.784673 4.961319 5.607496 2.486988 3.749693 16 17 18 19 16 H 0.000000 17 H 2.516481 0.000000 18 H 4.299207 2.492545 0.000000 19 H 4.914528 4.303347 2.485205 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 -0.571869 -0.376230 1.729624 2 6 0 -0.205200 0.821549 1.131776 3 6 0 1.051651 0.913773 0.359897 4 6 0 1.560081 -0.376353 -0.179656 5 6 0 0.679843 -1.554045 0.052573 6 6 0 -0.121421 -1.599013 1.185679 7 6 0 2.731028 -0.513696 -0.816266 8 6 0 1.676014 2.086718 0.176278 9 8 0 -0.652260 -0.838234 -1.168592 10 8 0 -2.759129 0.486080 -0.366664 11 16 0 -1.397983 0.372182 -0.788894 12 1 0 3.417880 0.303878 -0.985810 13 1 0 3.087701 -1.454528 -1.211002 14 1 0 1.314446 3.021493 0.576679 15 1 0 2.597069 2.194383 -0.375949 16 1 0 0.884792 -2.453216 -0.531333 17 1 0 -0.515070 -2.539514 1.558072 18 1 0 -1.305866 -0.388436 2.538013 19 1 0 -0.622885 1.762038 1.496261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588557 0.9422600 0.8590166 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 347.7642642232 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: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS_xs3015.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) = 0.644062043335E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996859 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008070 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353770 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.327594 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400779 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624156 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628664 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810162 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838103 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854864 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827419 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853436 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 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828590 Mulliken charges: 1 1 C 0.003141 2 C -0.349656 3 C 0.099430 4 C -0.008070 5 C 0.122843 6 C -0.353770 7 C -0.327594 8 C -0.400779 9 O -0.624156 10 O -0.628664 11 S 1.189838 12 H 0.160331 13 H 0.158192 14 H 0.161325 15 H 0.161897 16 H 0.145136 17 H 0.172581 18 H 0.146564 19 H 0.171410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149705 2 C -0.178246 3 C 0.099430 4 C -0.008070 5 C 0.267980 6 C -0.181189 7 C -0.009071 8 C -0.077557 9 O -0.624156 10 O -0.628664 11 S 1.189838 APT charges: 1 1 C 0.309530 2 C -0.612396 3 C 0.219181 4 C -0.023509 5 C 0.339030 6 C -0.744504 7 C -0.397944 8 C -0.519305 9 O -0.566541 10 O -0.761975 11 S 1.275745 12 H 0.166715 13 H 0.215832 14 H 0.218237 15 H 0.170384 16 H 0.145216 17 H 0.217046 18 H 0.163265 19 H 0.185965 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472795 2 C -0.426430 3 C 0.219181 4 C -0.023509 5 C 0.484245 6 C -0.527459 7 C -0.015397 8 C -0.130684 9 O -0.566541 10 O -0.761975 11 S 1.275745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4722 Y= 0.3399 Z= 0.0817 Tot= 2.4968 N-N= 3.477642642232D+02 E-N=-6.237562481805D+02 KE=-3.449011906808D+01 Exact polarizability: 120.740 -11.406 119.327 -18.437 3.486 76.841 Approx polarizability: 95.251 -15.567 98.089 -20.930 3.373 65.968 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 --- -453.4744 -1.5584 -0.6083 -0.1752 0.3445 0.4730 Low frequencies --- 1.8325 57.4099 91.9041 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2409229 41.3774465 34.4323806 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 -- -453.4744 57.4099 91.9041 Red. masses -- 9.1987 3.7854 7.4144 Frc consts -- 1.1145 0.0074 0.0369 IR Inten -- 35.5254 0.1061 6.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 2 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 3 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 4 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 5 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 6 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 7 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 8 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 9 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 10 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 11 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 12 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 13 1 0.04 0.02 0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 14 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 15 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 16 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 17 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 18 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 19 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 4 5 6 A A A Frequencies -- 145.7947 175.8557 222.9754 Red. masses -- 6.3135 10.7411 5.6714 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2277 6.3311 16.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 3 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 4 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 5 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 6 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 7 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 8 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 9 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 10 8 -0.09 0.22 0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 11 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 12 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 13 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 14 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 15 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 16 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 17 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 18 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 19 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.06 0.35 7 8 9 A A A Frequencies -- 261.7268 307.3658 329.2974 Red. masses -- 4.4656 12.7320 2.6949 Frc consts -- 0.1802 0.7087 0.1722 IR Inten -- 0.1914 57.4658 7.5304 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.06 0.03 0.09 0.02 -0.01 0.05 2 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.02 3 6 -0.10 0.00 -0.07 0.00 0.00 0.01 -0.06 -0.04 0.01 4 6 -0.10 0.00 -0.07 0.03 0.01 0.03 -0.06 -0.03 0.01 5 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 -0.04 -0.04 -0.01 6 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 -0.01 0.04 7 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 -0.01 0.24 0.05 8 6 -0.06 0.00 0.11 -0.06 0.04 0.05 0.14 -0.17 -0.10 9 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 0.06 0.03 -0.01 10 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 0.03 0.02 11 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 -0.03 -0.01 -0.04 12 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 -0.18 0.42 0.17 13 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 0.22 0.37 -0.03 14 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 0.37 -0.05 -0.18 15 1 -0.03 0.05 0.17 -0.04 0.10 0.10 0.15 -0.43 -0.15 16 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 -0.06 -0.03 -0.01 17 1 0.36 -0.02 0.34 0.05 0.04 0.07 0.04 -0.01 0.08 18 1 0.37 -0.01 0.33 0.17 0.05 0.19 0.07 -0.02 0.10 19 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 -0.05 0.00 0.01 10 11 12 A A A Frequencies -- 340.1442 402.0487 429.1143 Red. masses -- 11.7589 2.5724 3.0366 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9686 0.1837 7.8638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 3 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 4 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 5 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 6 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 7 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 8 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 9 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 10 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 11 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 12 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 13 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 14 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 15 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 16 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 17 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 18 1 -0.17 -0.11 -0.13 -0.25 -0.16 -0.25 0.12 0.02 0.12 19 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 13 14 15 A A A Frequencies -- 454.9021 492.4380 550.1923 Red. masses -- 2.7983 3.6327 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3098 3.6287 2.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 4 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 5 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 6 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 7 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 8 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 9 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 10 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 11 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 12 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 13 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 14 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 15 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 16 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 17 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 18 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 19 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 16 17 18 A A A Frequencies -- 599.2416 604.6183 721.5775 Red. masses -- 1.1494 1.4049 3.4744 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.4976 4.0252 4.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 0.07 2 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 -0.03 -0.05 -0.06 3 6 0.02 0.00 0.04 -0.02 0.02 -0.08 0.18 -0.03 0.26 4 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 -0.16 0.05 -0.26 5 6 0.04 -0.02 0.03 0.01 0.03 0.06 0.05 -0.05 0.01 6 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 -0.03 0.04 -0.05 7 6 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 -0.01 0.04 8 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.03 -0.03 9 8 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 -0.08 0.30 0.32 -0.12 0.54 -0.07 0.03 -0.03 13 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 0.21 -0.08 0.41 14 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 -0.21 0.10 -0.39 15 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 0.04 0.01 0.02 16 1 0.08 -0.03 0.06 0.10 -0.02 0.16 0.25 -0.17 0.26 17 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 -0.06 0.04 -0.08 18 1 0.09 0.02 0.07 -0.01 0.02 0.06 0.04 0.00 0.10 19 1 -0.12 0.00 -0.14 0.08 -0.06 0.08 -0.23 -0.03 -0.33 19 20 21 A A A Frequencies -- 783.7159 824.2734 840.9488 Red. masses -- 1.3369 5.2220 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6863 0.1225 1.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 0.06 -0.21 -0.02 0.12 -0.05 -0.09 3 6 -0.01 0.01 -0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 4 6 -0.01 -0.01 -0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 5 6 -0.02 0.01 0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 6 6 0.06 -0.02 0.03 0.11 0.27 -0.13 0.05 0.02 0.01 7 6 0.00 0.00 -0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 8 6 0.00 0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 9 8 -0.03 0.07 0.06 0.00 0.01 0.02 0.01 -0.01 0.00 10 8 0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 11 16 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.02 0.00 0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 13 1 0.01 0.01 -0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 14 1 0.01 0.02 -0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 15 1 0.04 -0.01 0.05 0.11 0.30 0.06 -0.06 0.08 0.05 16 1 -0.40 0.14 -0.34 0.16 -0.19 0.04 0.21 0.22 0.02 17 1 -0.41 0.04 -0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 18 1 -0.32 -0.04 -0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 19 1 -0.31 -0.01 -0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 22 23 24 A A A Frequencies -- 863.5266 920.1895 945.9401 Red. masses -- 2.6211 1.4089 1.5571 Frc consts -- 1.1516 0.7029 0.8209 IR Inten -- 4.6673 4.4386 7.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 0.02 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 5 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 6 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 7 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 8 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 9 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 10 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 11 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 13 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 14 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 15 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 16 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 17 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 18 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 19 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 25 26 27 A A A Frequencies -- 950.0961 981.7915 988.0822 Red. masses -- 1.5577 1.6253 1.5650 Frc consts -- 0.8285 0.9231 0.9002 IR Inten -- 3.4868 13.3540 44.1535 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 -0.09 0.01 -0.07 -0.08 -0.01 -0.08 2 6 0.09 -0.07 -0.07 0.09 -0.01 0.04 0.05 0.00 0.04 3 6 -0.04 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 4 6 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 5 6 -0.01 0.02 -0.02 0.08 0.02 0.05 -0.09 0.00 -0.06 6 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.09 -0.01 0.07 7 6 -0.02 -0.04 0.00 -0.03 -0.03 0.00 0.02 0.03 0.00 8 6 -0.12 0.04 0.08 -0.04 0.01 0.01 -0.02 0.01 0.00 9 8 -0.01 0.02 0.01 0.05 -0.07 -0.01 -0.02 0.03 0.00 10 8 0.02 0.00 -0.01 -0.07 0.01 0.02 0.03 -0.01 -0.01 11 16 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 12 1 -0.14 0.10 0.06 -0.08 0.06 0.15 0.09 -0.07 -0.14 13 1 0.12 0.06 -0.07 0.08 0.03 -0.01 -0.12 -0.04 0.01 14 1 0.42 0.31 -0.19 0.12 0.06 -0.01 0.10 0.03 0.04 15 1 -0.07 -0.65 -0.07 0.03 -0.20 0.06 0.03 -0.09 0.05 16 1 0.14 -0.03 0.12 -0.35 0.21 -0.41 0.37 -0.20 0.41 17 1 0.05 0.03 0.03 0.09 -0.03 0.00 -0.36 0.04 -0.25 18 1 -0.16 0.15 -0.19 0.39 0.10 0.36 0.35 0.03 0.31 19 1 0.19 -0.03 0.00 -0.20 0.04 -0.41 -0.20 0.01 -0.28 28 29 30 A A A Frequencies -- 1026.0038 1039.1577 1137.3020 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1656 115.9314 13.2768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 -0.10 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.07 0.00 3 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.02 4 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 0.01 0.00 8 6 0.08 -0.02 0.14 0.02 -0.01 0.04 0.01 -0.02 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 0.01 13 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 -0.04 -0.02 0.02 14 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 -0.07 -0.06 0.03 15 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 0.01 0.02 0.01 16 1 0.03 0.00 0.01 -0.06 0.01 -0.03 -0.48 -0.25 0.33 17 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.07 0.22 0.16 18 1 0.03 0.01 0.03 0.01 0.00 0.01 0.10 -0.14 -0.06 19 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 -0.42 -0.39 0.29 31 32 33 A A A Frequencies -- 1146.7229 1160.5637 1182.5741 Red. masses -- 1.4847 11.1891 1.0784 Frc consts -- 1.1503 8.8794 0.8885 IR Inten -- 40.8864 200.9647 2.6801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 0.02 -0.01 3 6 -0.07 0.03 0.05 0.02 -0.01 -0.01 -0.04 0.03 0.03 4 6 0.02 0.10 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 0.01 -0.07 -0.05 0.08 0.00 0.05 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 -0.02 0.01 7 6 0.01 -0.05 -0.02 -0.01 0.02 0.01 0.01 0.00 0.00 8 6 0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.01 -0.01 9 8 0.00 -0.01 -0.01 0.11 -0.21 -0.08 0.00 0.00 0.00 10 8 0.04 0.00 -0.01 0.53 -0.05 -0.16 0.00 0.00 0.00 11 16 -0.02 0.01 0.01 -0.33 0.14 0.11 0.00 0.00 0.00 12 1 -0.08 0.06 0.04 0.01 -0.01 0.03 0.03 -0.02 -0.02 13 1 0.20 0.07 -0.09 -0.10 -0.04 0.04 -0.01 -0.01 0.01 14 1 -0.16 -0.13 0.07 0.05 0.06 -0.05 -0.05 -0.03 0.02 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.30 0.16 -0.28 -0.33 -0.07 0.01 -0.15 -0.14 0.11 17 1 -0.33 0.28 0.39 0.23 -0.21 -0.28 0.31 -0.32 -0.43 18 1 -0.01 0.49 0.00 -0.01 -0.23 -0.01 -0.05 0.70 -0.01 19 1 -0.15 -0.18 0.12 0.08 0.17 -0.26 -0.15 -0.10 0.13 34 35 36 A A A Frequencies -- 1244.5207 1305.5646 1328.9182 Red. masses -- 1.3881 1.3336 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3011 15.3349 17.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 3 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 4 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 5 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 6 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 7 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 8 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 9 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.25 13 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 14 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 -0.32 -0.18 0.17 15 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 16 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 -0.10 -0.11 0.07 17 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 18 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 19 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 37 38 39 A A A Frequencies -- 1344.2674 1371.2738 1435.2566 Red. masses -- 1.3860 2.4110 4.2105 Frc consts -- 1.4756 2.6711 5.1103 IR Inten -- 5.1520 31.9718 6.5462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 4 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 5 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 6 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 7 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 8 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 13 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 14 1 0.32 0.15 -0.17 0.39 0.19 -0.20 0.01 0.00 -0.01 15 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 16 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 17 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 18 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 19 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 40 41 42 A A A Frequencies -- 1500.0058 1604.9514 1763.8478 Red. masses -- 10.2220 8.7249 9.9427 Frc consts -- 13.5510 13.2414 18.2253 IR Inten -- 258.6901 48.8216 7.7463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 4 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.26 -0.10 -0.16 5 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 7 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 8 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 9 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 13 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.07 0.09 0.05 14 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 15 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 16 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 17 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 18 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 19 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 43 44 45 A A A Frequencies -- 1768.2025 2723.4201 2729.5750 Red. masses -- 9.8052 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9997 37.1321 41.5711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 -0.01 0.00 8 6 0.12 0.21 -0.04 0.01 0.00 0.00 -0.06 0.04 0.05 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 0.05 0.05 -0.01 13 1 -0.07 0.24 0.09 -0.26 0.56 0.26 -0.03 0.06 0.03 14 1 -0.08 0.09 0.07 -0.02 0.06 0.02 0.19 -0.60 -0.23 15 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 0.61 0.12 -0.35 16 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 0.01 0.00 17 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 18 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.05 19 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 -0.06 0.14 0.05 46 47 48 A A A Frequencies -- 2736.1560 2739.2837 2750.0945 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5752 34.8493 135.0774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 -0.02 0.01 0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.03 0.06 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.10 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 13 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 -0.02 -0.01 15 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 0.10 0.02 -0.06 16 1 -0.18 0.79 0.51 -0.03 0.14 0.09 -0.01 0.05 0.03 17 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 -0.07 -0.18 0.07 18 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 0.31 0.01 -0.35 19 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 0.33 -0.73 -0.28 49 50 51 A A A Frequencies -- 2769.2483 2780.3001 2790.1366 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5067 217.5223 151.8337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 13 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 14 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 15 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 16 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 17 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 18 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 19 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 ------------------- - 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 1157.734641915.332472100.93861 X 0.99861 0.02361 -0.04718 Y -0.02259 0.99950 0.02199 Z 0.04768 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55886 0.94226 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.4 (Joules/Mol) 82.43271 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.60 132.23 209.77 253.02 320.81 (Kelvin) 376.57 442.23 473.78 489.39 578.46 617.40 654.50 708.51 791.60 862.17 869.91 1038.19 1127.59 1185.94 1209.94 1242.42 1323.95 1361.00 1366.97 1412.58 1421.63 1476.19 1495.11 1636.32 1649.88 1669.79 1701.46 1790.59 1878.41 1912.01 1934.10 1972.95 2065.01 2158.17 2309.16 2537.78 2544.05 3918.39 3927.24 3936.71 3941.21 3956.77 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.376 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103145D-43 -43.986550 -101.282775 Total V=0 0.273509D+17 16.436972 37.847527 Vib (Bot) 0.155939D-57 -57.807044 -133.105638 Vib (Bot) 1 0.359805D+01 0.556067 1.280392 Vib (Bot) 2 0.223642D+01 0.349553 0.804876 Vib (Bot) 3 0.139245D+01 0.143780 0.331065 Vib (Bot) 4 0.114375D+01 0.058331 0.134312 Vib (Bot) 5 0.885998D+00 -0.052567 -0.121041 Vib (Bot) 6 0.741484D+00 -0.129898 -0.299101 Vib (Bot) 7 0.616142D+00 -0.210319 -0.484277 Vib (Bot) 8 0.567654D+00 -0.245916 -0.566244 Vib (Bot) 9 0.545851D+00 -0.262926 -0.605409 Vib (Bot) 10 0.442655D+00 -0.353935 -0.814965 Vib (Bot) 11 0.406323D+00 -0.391128 -0.900606 Vib (Bot) 12 0.375473D+00 -0.425422 -0.979570 Vib (Bot) 13 0.335987D+00 -0.473677 -1.090682 Vib (Bot) 14 0.285180D+00 -0.544882 -1.254636 Vib (Bot) 15 0.249376D+00 -0.603146 -1.388795 Vib (Bot) 16 0.245792D+00 -0.609433 -1.403272 Vib (V=0) 0.413503D+03 2.616478 6.024664 Vib (V=0) 1 0.413262D+01 0.616226 1.418912 Vib (V=0) 2 0.279163D+01 0.445858 1.026626 Vib (V=0) 3 0.197950D+01 0.296555 0.682844 Vib (V=0) 4 0.174826D+01 0.242607 0.558623 Vib (V=0) 5 0.151735D+01 0.181084 0.416962 Vib (V=0) 6 0.139431D+01 0.144361 0.332403 Vib (V=0) 7 0.129349D+01 0.111764 0.257346 Vib (V=0) 8 0.125646D+01 0.099148 0.228298 Vib (V=0) 9 0.124024D+01 0.093505 0.215304 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058533 0.134777 Vib (V=0) 12 0.112528D+01 0.051262 0.118035 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024789 0.057078 Vib (V=0) 16 0.105715D+01 0.024136 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772644D+06 5.887980 13.557574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002058 -0.000013281 0.000014766 2 6 -0.000003678 0.000011995 -0.000015671 3 6 0.000010326 0.000002034 0.000007992 4 6 -0.000004861 0.000002590 -0.000005102 5 6 0.000005213 -0.000005895 0.000004447 6 6 0.000006065 -0.000000182 0.000002988 7 6 0.000000162 0.000000154 0.000001433 8 6 -0.000000654 -0.000000758 -0.000001415 9 8 -0.000024790 0.000023680 0.000009347 10 8 -0.000004330 -0.000002139 -0.000001838 11 16 0.000018515 -0.000022571 -0.000013490 12 1 -0.000000120 0.000000080 -0.000000026 13 1 -0.000000126 -0.000000055 -0.000000265 14 1 0.000000379 0.000000067 0.000000528 15 1 -0.000000126 0.000000007 -0.000000220 16 1 0.000000732 0.000001413 -0.000001444 17 1 -0.000004216 0.000000264 -0.000004300 18 1 -0.000002230 0.000000705 -0.000002002 19 1 0.000001683 0.000001891 0.000004271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024790 RMS 0.000007908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031180 RMS 0.000005669 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 --- -0.06421 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09247 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18469 0.22897 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27651 0.27936 0.28115 Eigenvalues --- 0.28714 0.36840 0.37731 0.39064 0.45013 Eigenvalues --- 0.49934 0.53991 0.61819 0.75672 0.76880 Eigenvalues --- 0.83757 Eigenvectors required to have negative eigenvalues: R11 R18 D1 D9 D3 1 0.77736 -0.21983 0.18901 -0.18259 0.16065 R2 R1 D31 R10 D21 1 0.15876 -0.15189 -0.14975 -0.14617 0.14247 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021063 RMS(Int)= 0.00000001 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 2.62294 0.00002 0.00000 0.00006 0.00006 2.62300 R2 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81290 0.00000 0.00000 0.00001 0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62391 0.00000 0.00000 0.00002 0.00002 2.62393 R11 3.67314 0.00001 0.00000 -0.00009 -0.00009 3.67305 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.78078 -0.00003 0.00000 -0.00005 -0.00005 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A2 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A4 2.09843 0.00000 0.00000 -0.00006 -0.00006 2.09838 A5 2.09271 0.00000 0.00000 -0.00003 -0.00003 2.09269 A6 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.01074 0.00000 0.00000 -0.00002 -0.00002 2.01072 A8 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A9 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A10 2.01236 0.00001 0.00000 0.00002 0.00002 2.01237 A11 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A12 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A13 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A14 1.58669 0.00001 0.00000 0.00004 0.00004 1.58672 A15 2.04570 0.00000 0.00000 -0.00002 -0.00002 2.04569 A16 1.70030 0.00000 0.00000 -0.00005 -0.00005 1.70025 A17 2.11555 0.00000 0.00000 0.00001 0.00001 2.11557 A18 1.66691 -0.00001 0.00000 0.00000 0.00000 1.66690 A19 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.11451 0.00000 0.00000 -0.00002 -0.00002 2.11449 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08072 0.00003 0.00000 0.00005 0.00005 2.08077 A29 2.24492 -0.00001 0.00000 -0.00006 -0.00006 2.24486 D1 -0.46904 0.00000 0.00000 -0.00019 -0.00019 -0.46924 D2 3.04719 0.00000 0.00000 0.00007 0.00007 3.04726 D3 2.80848 0.00000 0.00000 -0.00009 -0.00009 2.80839 D4 0.04153 0.00000 0.00000 0.00017 0.00017 0.04170 D5 -0.00405 0.00000 0.00000 -0.00001 -0.00001 -0.00406 D6 -2.98934 0.00000 0.00000 0.00015 0.00015 -2.98920 D7 3.00307 0.00000 0.00000 -0.00011 -0.00011 3.00296 D8 0.01778 0.00000 0.00000 0.00004 0.00004 0.01782 D9 0.41237 0.00000 0.00000 0.00037 0.00037 0.41275 D10 -2.72422 0.00000 0.00000 0.00034 0.00034 -2.72388 D11 -3.09152 0.00000 0.00000 0.00011 0.00011 -3.09140 D12 0.05507 0.00000 0.00000 0.00008 0.00008 0.05515 D13 0.07344 0.00000 0.00000 -0.00035 -0.00035 0.07309 D14 -3.05027 0.00000 0.00000 -0.00034 -0.00034 -3.05061 D15 -3.07325 0.00000 0.00000 -0.00031 -0.00031 -3.07357 D16 0.08622 0.00000 0.00000 -0.00030 -0.00030 0.08592 D17 0.00737 0.00000 0.00000 0.00004 0.00004 0.00740 D18 3.13570 0.00000 0.00000 0.00001 0.00001 3.13571 D19 -3.12881 0.00000 0.00000 0.00000 0.00000 -3.12882 D20 -0.00049 0.00000 0.00000 -0.00003 -0.00003 -0.00051 D21 -0.53486 0.00000 0.00000 0.00017 0.00017 -0.53469 D22 1.19419 0.00001 0.00000 0.00014 0.00014 1.19433 D23 2.88134 0.00000 0.00000 0.00015 0.00015 2.88149 D24 2.58950 0.00000 0.00000 0.00016 0.00016 2.58967 D25 -1.96463 0.00000 0.00000 0.00013 0.00013 -1.96450 D26 -0.27748 0.00000 0.00000 0.00014 0.00014 -0.27734 D27 0.01143 0.00000 0.00000 -0.00003 -0.00003 0.01140 D28 -3.13330 0.00000 0.00000 -0.00001 -0.00001 -3.13331 D29 -3.11137 0.00000 0.00000 -0.00002 -0.00002 -3.11138 D30 0.02709 0.00000 0.00000 0.00000 0.00000 0.02709 D31 0.51188 0.00000 0.00000 0.00002 0.00002 0.51189 D32 -2.78764 0.00000 0.00000 -0.00014 -0.00014 -2.78777 D33 -1.15151 -0.00001 0.00000 0.00000 0.00000 -1.15151 D34 1.83216 -0.00001 0.00000 -0.00015 -0.00015 1.83201 D35 -2.91557 0.00000 0.00000 0.00003 0.00003 -2.91553 D36 0.06810 0.00000 0.00000 -0.00012 -0.00012 0.06798 D37 -1.19705 0.00000 0.00000 0.00022 0.00022 -1.19683 D38 0.89791 0.00000 0.00000 0.00023 0.00023 0.89814 D39 3.03625 0.00000 0.00000 0.00023 0.00023 3.03648 D40 -1.85561 -0.00001 0.00000 -0.00027 -0.00027 -1.85587 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-5.682766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,18) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.9437 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,17) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.807 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.4034 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.3349 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2314 -DE/DX = 0.0 ! ! A5 A(1,2,19) 119.9036 -DE/DX = 0.0 ! ! A6 A(3,2,19) 116.4879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2069 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4613 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.3311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2996 -DE/DX = 0.0 ! ! A11 A(3,4,7) 124.0404 -DE/DX = 0.0 ! ! A12 A(5,4,7) 120.6519 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.616 -DE/DX = 0.0 ! ! A14 A(4,5,9) 90.9104 -DE/DX = 0.0 ! ! A15 A(4,5,16) 117.2103 -DE/DX = 0.0 ! ! A16 A(6,5,9) 97.4197 -DE/DX = 0.0 ! ! A17 A(6,5,16) 121.2123 -DE/DX = 0.0 ! ! A18 A(9,5,16) 95.5068 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0595 -DE/DX = 0.0 ! ! A20 A(1,6,17) 120.1634 -DE/DX = 0.0 ! ! A21 A(5,6,17) 121.1523 -DE/DX = 0.0 ! ! A22 A(4,7,12) 123.517 -DE/DX = 0.0 ! ! A23 A(4,7,13) 123.4456 -DE/DX = 0.0 ! ! A24 A(12,7,13) 113.0372 -DE/DX = 0.0 ! ! A25 A(3,8,14) 123.41 -DE/DX = 0.0 ! ! A26 A(3,8,15) 123.6748 -DE/DX = 0.0 ! ! A27 A(14,8,15) 112.9115 -DE/DX = 0.0 ! ! A28 A(5,9,11) 119.2167 -DE/DX = 0.0 ! ! A29 A(9,11,10) 128.6245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8741 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 174.5912 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 160.9141 -DE/DX = 0.0 ! ! D4 D(18,1,2,19) 2.3794 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2322 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) -171.2768 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) 172.063 -DE/DX = 0.0 ! ! D8 D(18,1,6,17) 1.0185 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6273 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -156.0864 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -177.1308 -DE/DX = 0.0 ! ! D12 D(19,2,3,8) 3.1555 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.2078 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -174.7676 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -176.0845 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 4.9401 -DE/DX = 0.0 ! ! D17 D(2,3,8,14) 0.4221 -DE/DX = 0.0 ! ! D18 D(2,3,8,15) 179.6621 -DE/DX = 0.0 ! ! D19 D(4,3,8,14) -179.2679 -DE/DX = 0.0 ! ! D20 D(4,3,8,15) -0.0279 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.6454 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 68.422 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 165.0885 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 148.3677 -DE/DX = 0.0 ! ! D25 D(7,4,5,9) -112.565 -DE/DX = 0.0 ! ! D26 D(7,4,5,16) -15.8985 -DE/DX = 0.0 ! ! D27 D(3,4,7,12) 0.655 -DE/DX = 0.0 ! ! D28 D(3,4,7,13) -179.5248 -DE/DX = 0.0 ! ! D29 D(5,4,7,12) -178.2682 -DE/DX = 0.0 ! ! D30 D(5,4,7,13) 1.552 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3285 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -159.7199 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -65.9767 -DE/DX = 0.0 ! ! D34 D(9,5,6,17) 104.975 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -167.0497 -DE/DX = 0.0 ! ! D36 D(16,5,6,17) 3.902 -DE/DX = 0.0 ! ! D37 D(4,5,9,11) -68.5859 -DE/DX = 0.0 ! ! D38 D(6,5,9,11) 51.4465 -DE/DX = 0.0 ! ! D39 D(16,5,9,11) 173.9645 -DE/DX = 0.0 ! ! 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