Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4956. 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 21-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.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 2.58434 -1.06261 -0.27188 C 1.52078 -1.38219 0.50889 C 0.52364 -0.38699 0.87881 C 0.70386 0.96062 0.38198 C 1.83766 1.23707 -0.47915 C 2.75021 0.27728 -0.78085 H 3.33533 -1.806 -0.53928 H 1.38047 -2.39359 0.88739 C -0.62343 -0.76177 1.5519 C -0.27419 1.92406 0.58895 H 1.93831 2.25153 -0.86551 H 3.61257 0.48495 -1.40946 S -2.06285 -0.30085 -0.31239 O -1.76099 1.13725 -0.34181 O -1.76341 -1.32265 -1.25979 H -0.92223 1.92457 1.46171 H -0.2638 2.86477 0.04762 H -1.2145 -0.07043 2.13437 H -0.80253 -1.79188 1.8224 Add virtual bond connecting atoms O14 and C10 Dist= 3.63D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3575 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4429 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4566 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4475 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4503 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3583 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.0801 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.9225 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0854 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4697 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4252 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7676 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.3535 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.878 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4369 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2981 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.2646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.625 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4441 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5379 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5926 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.474 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.46 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4928 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3851 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.1166 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0396 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.1994 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.7594 calculate D2E/DX2 analytically ! ! A19 A(3,9,18) 122.9136 calculate D2E/DX2 analytically ! ! A20 A(3,9,19) 121.2241 calculate D2E/DX2 analytically ! ! A21 A(18,9,19) 112.625 calculate D2E/DX2 analytically ! ! A22 A(4,10,14) 100.8725 calculate D2E/DX2 analytically ! ! A23 A(4,10,16) 122.6813 calculate D2E/DX2 analytically ! ! A24 A(4,10,17) 121.3547 calculate D2E/DX2 analytically ! ! A25 A(14,10,16) 85.8624 calculate D2E/DX2 analytically ! ! A26 A(14,10,17) 96.9297 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 113.9367 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 130.1692 calculate D2E/DX2 analytically ! ! A29 A(10,14,13) 123.3402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9988 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2258 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.3513 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4242 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0874 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.4641 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7492 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.1977 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1033 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 173.0183 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8875 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -7.1976 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6199 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 173.7629 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -171.2129 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.9301 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,18) 158.549 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,19) 0.3859 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,18) -28.8178 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,19) 173.0192 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.5766 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 178.2633 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -174.7207 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 6.1192 calculate D2E/DX2 analytically ! ! D25 D(3,4,10,14) -61.2741 calculate D2E/DX2 analytically ! ! D26 D(3,4,10,16) 30.785 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,17) -166.3975 calculate D2E/DX2 analytically ! ! D28 D(5,4,10,14) 110.7216 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,16) -157.2194 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,17) 5.5981 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.7262 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -178.7386 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.1449 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.3903 calculate D2E/DX2 analytically ! ! D35 D(4,10,14,13) 39.2875 calculate D2E/DX2 analytically ! ! D36 D(16,10,14,13) -83.2178 calculate D2E/DX2 analytically ! ! D37 D(17,10,14,13) 163.1422 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,10) -98.852 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584341 -1.062606 -0.271877 2 6 0 1.520775 -1.382191 0.508889 3 6 0 0.523637 -0.386990 0.878811 4 6 0 0.703864 0.960616 0.381978 5 6 0 1.837659 1.237074 -0.479147 6 6 0 2.750206 0.277275 -0.780854 7 1 0 3.335326 -1.806002 -0.539284 8 1 0 1.380465 -2.393585 0.887390 9 6 0 -0.623426 -0.761774 1.551902 10 6 0 -0.274188 1.924064 0.588950 11 1 0 1.938313 2.251534 -0.865505 12 1 0 3.612565 0.484953 -1.409463 13 16 0 -2.062851 -0.300846 -0.312394 14 8 0 -1.760986 1.137252 -0.341813 15 8 0 -1.763412 -1.322654 -1.259792 16 1 0 -0.922233 1.924570 1.461705 17 1 0 -0.263799 2.864774 0.047620 18 1 0 -1.214503 -0.070426 2.134367 19 1 0 -0.802529 -1.791875 1.822395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357536 0.000000 3 C 2.455003 1.456555 0.000000 4 C 2.838511 2.484390 1.447538 0.000000 5 C 2.426731 2.817300 2.491644 1.450330 0.000000 6 C 1.442862 2.434906 2.855406 2.450847 1.358302 7 H 1.090010 2.137961 3.454010 3.927785 3.392187 8 H 2.136521 1.088976 2.181892 3.458886 3.906166 9 C 3.702221 2.463816 1.381763 2.469220 3.765301 10 C 4.222844 3.762928 2.462014 1.388400 2.464282 11 H 3.428304 3.907333 3.464932 2.178657 1.090199 12 H 2.178597 3.397335 3.941822 3.449066 2.140436 13 S 4.709386 3.832256 2.848914 3.118998 4.196068 14 O 4.870948 4.223889 3.005452 2.574987 3.602648 15 O 4.466157 3.730638 3.267978 3.741147 4.486572 16 H 4.921848 4.220286 2.788120 2.176972 3.443336 17 H 4.861923 4.629707 3.447449 2.161940 2.709800 18 H 4.604959 3.441606 2.167433 2.795362 4.225601 19 H 4.048296 2.700163 2.150063 3.452568 4.630575 6 7 8 9 10 6 C 0.000000 7 H 2.177330 0.000000 8 H 3.434053 2.490408 0.000000 9 C 4.231166 4.597302 2.668326 0.000000 10 C 3.706108 5.311770 4.633469 2.874538 0.000000 11 H 2.136360 4.303680 4.996095 4.635341 2.667927 12 H 1.087172 2.466282 4.306250 5.316731 4.601255 13 S 4.870236 5.608680 4.204220 2.400000 2.993653 14 O 4.613369 5.888475 4.883284 2.913160 1.922488 15 O 4.812681 5.172029 3.954902 3.085414 4.022041 16 H 4.607544 6.003993 4.927344 2.704416 1.087044 17 H 4.057801 5.925732 5.573074 3.942594 1.085395 18 H 4.933389 5.555320 3.699443 1.080092 2.692675 19 H 4.866232 4.764407 2.449847 1.079978 3.950789 11 12 13 14 15 11 H 0.000000 12 H 2.493956 0.000000 13 S 4.778063 5.833643 0.000000 14 O 3.898806 5.517284 1.469733 0.000000 15 O 5.160722 5.673709 1.425243 2.625610 0.000000 16 H 3.702099 5.557022 3.066091 2.139171 4.319559 17 H 2.461536 4.776279 3.658873 2.318956 4.636024 18 H 4.932644 6.013964 2.599890 2.808665 3.659193 19 H 5.575498 5.926374 2.892906 3.765929 3.262413 16 17 18 19 16 H 0.000000 17 H 1.821306 0.000000 18 H 2.125536 3.724748 0.000000 19 H 3.735825 5.012428 1.797341 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 2.584341 -1.062606 -0.271877 2 6 0 1.520775 -1.382191 0.508889 3 6 0 0.523637 -0.386990 0.878811 4 6 0 0.703864 0.960616 0.381978 5 6 0 1.837659 1.237074 -0.479147 6 6 0 2.750206 0.277275 -0.780854 7 1 0 3.335326 -1.806002 -0.539284 8 1 0 1.380465 -2.393585 0.887390 9 6 0 -0.623426 -0.761774 1.551902 10 6 0 -0.274188 1.924064 0.588950 11 1 0 1.938313 2.251534 -0.865505 12 1 0 3.612565 0.484953 -1.409463 13 16 0 -2.062851 -0.300846 -0.312394 14 8 0 -1.760986 1.137252 -0.341813 15 8 0 -1.763412 -1.322654 -1.259792 16 1 0 -0.922233 1.924570 1.461705 17 1 0 -0.263800 2.864774 0.047620 18 1 0 -1.214503 -0.070426 2.134367 19 1 0 -0.802529 -1.791875 1.822395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6669089 0.8092466 0.6980501 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 341.6582509247 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) = -0.559092913329E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 0.9998 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=1.41D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=6.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.26D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.12D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.04D-05 Max=1.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.71D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.47D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.71D-08 Max=4.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.99D-09 Max=6.99D-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 -- -1.16753 -1.09720 -1.08172 -1.01150 -0.98490 Alpha occ. eigenvalues -- -0.89922 -0.84481 -0.77221 -0.75481 -0.71312 Alpha occ. eigenvalues -- -0.63045 -0.60811 -0.58738 -0.57296 -0.54828 Alpha occ. eigenvalues -- -0.53599 -0.52317 -0.51603 -0.50978 -0.49425 Alpha occ. eigenvalues -- -0.47725 -0.45528 -0.44598 -0.43170 -0.42810 Alpha occ. eigenvalues -- -0.39494 -0.37135 -0.34419 -0.30418 Alpha virt. eigenvalues -- -0.02891 -0.01694 0.01775 0.03252 0.04669 Alpha virt. eigenvalues -- 0.09386 0.10181 0.14631 0.14749 0.16629 Alpha virt. eigenvalues -- 0.17456 0.18292 0.18777 0.19567 0.20599 Alpha virt. eigenvalues -- 0.20861 0.21084 0.21645 0.21842 0.22644 Alpha virt. eigenvalues -- 0.22972 0.23113 0.23920 0.27145 0.28154 Alpha virt. eigenvalues -- 0.28708 0.29373 0.32333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205239 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.555475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.029817 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846863 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.820293 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.627188 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.605129 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856973 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856035 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831217 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828187 Mulliken charges: 1 1 C -0.051544 2 C -0.252421 3 C 0.211385 4 C -0.205239 5 C -0.058684 6 C -0.226061 7 H 0.140087 8 H 0.160724 9 C -0.555475 10 C -0.029817 11 H 0.138930 12 H 0.153137 13 S 1.179707 14 O -0.627188 15 O -0.605129 16 H 0.143027 17 H 0.143965 18 H 0.168783 19 H 0.171813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088543 2 C -0.091697 3 C 0.211385 4 C -0.205239 5 C 0.080246 6 C -0.072924 9 C -0.214879 10 C 0.257175 13 S 1.179707 14 O -0.627188 15 O -0.605129 APT charges: 1 1 C -0.051544 2 C -0.252421 3 C 0.211385 4 C -0.205239 5 C -0.058684 6 C -0.226061 7 H 0.140087 8 H 0.160724 9 C -0.555475 10 C -0.029817 11 H 0.138930 12 H 0.153137 13 S 1.179707 14 O -0.627188 15 O -0.605129 16 H 0.143027 17 H 0.143965 18 H 0.168783 19 H 0.171813 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088543 2 C -0.091697 3 C 0.211385 4 C -0.205239 5 C 0.080246 6 C -0.072924 9 C -0.214879 10 C 0.257175 13 S 1.179707 14 O -0.627188 15 O -0.605129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2311 Y= 1.6666 Z= 2.2581 Tot= 2.8160 N-N= 3.416582509247D+02 E-N=-6.119113227426D+02 KE=-3.440356618856D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.150 -3.031 121.896 -14.973 2.016 57.708 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 0.000015855 0.000004725 -0.000013928 2 6 -0.000036840 0.000025695 0.000024460 3 6 0.000025562 -0.000013237 -0.000027967 4 6 0.000020452 -0.000030186 -0.000009585 5 6 -0.000031548 -0.000008397 0.000019918 6 6 0.000013525 -0.000014074 -0.000003824 7 1 0.000010390 -0.000002648 -0.000002587 8 1 -0.000011277 0.000000714 0.000007196 9 6 -0.007377481 0.002353550 -0.009553338 10 6 -0.005849567 -0.003013069 -0.003676268 11 1 -0.000010646 0.000008327 0.000005869 12 1 0.000007434 -0.000003633 -0.000006190 13 16 0.007363445 -0.002266281 0.009595649 14 8 0.005832313 0.003023452 0.003672599 15 8 0.000016892 -0.000053270 -0.000052154 16 1 -0.000013100 -0.000010126 -0.000004263 17 1 0.000016359 -0.000008094 0.000020976 18 1 0.000004544 0.000006221 0.000005434 19 1 0.000003690 0.000000330 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.009595649 RMS 0.002701972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032905558 RMS 0.006696094 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15538 0.00799 0.00910 0.01105 0.01181 Eigenvalues --- 0.01547 0.01923 0.02190 0.02279 0.02351 Eigenvalues --- 0.02740 0.02908 0.03062 0.03284 0.04744 Eigenvalues --- 0.05165 0.06765 0.07562 0.07679 0.09378 Eigenvalues --- 0.10238 0.10560 0.10838 0.10950 0.11176 Eigenvalues --- 0.11289 0.14555 0.14921 0.15053 0.16594 Eigenvalues --- 0.18800 0.21070 0.25871 0.26284 0.26364 Eigenvalues --- 0.26787 0.27440 0.27513 0.27923 0.28087 Eigenvalues --- 0.31484 0.40656 0.41576 0.43908 0.46406 Eigenvalues --- 0.50282 0.61736 0.62929 0.65569 0.70050 Eigenvalues --- 0.80376 Eigenvectors required to have negative eigenvalues: R15 R18 D19 R7 D17 1 -0.65293 0.27321 -0.25247 0.21203 -0.19408 D25 A29 R9 D26 A26 1 0.19052 -0.18122 0.16787 0.16274 0.15746 RFO step: Lambda0=7.900798070D-03 Lambda=-8.00001703D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.04857976 RMS(Int)= 0.00730242 Iteration 2 RMS(Cart)= 0.01143569 RMS(Int)= 0.00073016 Iteration 3 RMS(Cart)= 0.00001380 RMS(Int)= 0.00073013 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00073013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56537 0.00079 0.00000 -0.00653 -0.00653 2.55884 R2 2.72661 0.00137 0.00000 0.01028 0.01027 2.73689 R3 2.05982 0.00001 0.00000 0.00015 0.00015 2.05997 R4 2.75249 -0.00059 0.00000 0.00780 0.00780 2.76029 R5 2.05787 0.00000 0.00000 0.00107 0.00107 2.05893 R6 2.73545 -0.00593 0.00000 0.01989 0.01990 2.75535 R7 2.61115 0.00083 0.00000 -0.01171 -0.01171 2.59944 R8 2.74073 -0.00079 0.00000 0.01712 0.01712 2.75785 R9 2.62370 -0.00538 0.00000 -0.03553 -0.03553 2.58817 R10 2.56682 0.00065 0.00000 -0.00877 -0.00877 2.55805 R11 2.06018 0.00000 0.00000 0.00034 0.00034 2.06052 R12 2.05446 0.00001 0.00000 0.00106 0.00106 2.05551 R13 2.04108 0.00000 0.00000 0.00619 0.00619 2.04727 R14 2.04086 0.00000 0.00000 0.00463 0.00463 2.04549 R15 3.63298 -0.01690 0.00000 0.26723 0.26723 3.90020 R16 2.05421 0.00000 0.00000 -0.00578 -0.00578 2.04843 R17 2.05110 -0.00002 0.00000 -0.00465 -0.00465 2.04645 R18 2.77739 0.00094 0.00000 -0.03381 -0.03381 2.74358 R19 2.69332 0.00008 0.00000 0.00172 0.00172 2.69504 A1 2.10779 0.00012 0.00000 0.00030 0.00029 2.10808 A2 2.11802 -0.00006 0.00000 0.00313 0.00314 2.12116 A3 2.05736 -0.00007 0.00000 -0.00344 -0.00343 2.05393 A4 2.11947 -0.00172 0.00000 0.00301 0.00300 2.12248 A5 2.11705 0.00088 0.00000 0.00115 0.00115 2.11820 A6 2.04665 0.00084 0.00000 -0.00415 -0.00415 2.04250 A7 2.05294 0.00124 0.00000 -0.00069 -0.00069 2.05225 A8 2.10215 0.00596 0.00000 -0.00212 -0.00213 2.10002 A9 2.12124 -0.00765 0.00000 0.00224 0.00223 2.12347 A10 2.06983 0.00242 0.00000 -0.00886 -0.00884 2.06099 A11 2.10267 -0.01448 0.00000 0.00968 0.00967 2.11234 A12 2.10242 0.01167 0.00000 -0.00108 -0.00109 2.10134 A13 2.12045 -0.00217 0.00000 0.00367 0.00367 2.12412 A14 2.04876 0.00106 0.00000 -0.00719 -0.00719 2.04156 A15 2.11388 0.00109 0.00000 0.00352 0.00352 2.11740 A16 2.09509 0.00000 0.00000 0.00250 0.00249 2.09757 A17 2.06297 -0.00001 0.00000 -0.00493 -0.00492 2.05805 A18 2.12510 0.00001 0.00000 0.00244 0.00244 2.12754 A19 2.14525 -0.00001 0.00000 -0.00070 -0.00070 2.14455 A20 2.11576 0.00000 0.00000 0.00183 0.00182 2.11758 A21 1.96568 0.00001 0.00000 -0.00179 -0.00179 1.96389 A22 1.76056 -0.02540 0.00000 -0.05188 -0.05088 1.70968 A23 2.14119 0.00103 0.00000 0.02488 0.02024 2.16144 A24 2.11804 0.00193 0.00000 0.01230 0.01029 2.12833 A25 1.49858 -0.00016 0.00000 -0.09774 -0.09693 1.40165 A26 1.69174 0.02001 0.00000 0.02810 0.02844 1.72018 A27 1.98857 -0.00085 0.00000 -0.00257 -0.00455 1.98402 A28 2.27188 -0.00001 0.00000 0.00630 0.00630 2.27818 A29 2.15269 -0.03291 0.00000 -0.02037 -0.02037 2.13232 D1 -0.01743 -0.00132 0.00000 0.00059 0.00060 -0.01683 D2 3.12808 -0.00257 0.00000 -0.00144 -0.00144 3.12664 D3 3.13027 0.00026 0.00000 0.00121 0.00122 3.13149 D4 -0.00740 -0.00099 0.00000 -0.00083 -0.00083 -0.00823 D5 0.00153 0.00103 0.00000 0.00249 0.00249 0.00402 D6 -3.13224 0.00127 0.00000 0.00187 0.00188 -3.13036 D7 3.13722 -0.00050 0.00000 0.00192 0.00192 3.13914 D8 0.00345 -0.00026 0.00000 0.00130 0.00131 0.00476 D9 0.00180 -0.00076 0.00000 -0.00458 -0.00459 -0.00279 D10 3.01974 -0.00536 0.00000 -0.00954 -0.00955 3.01019 D11 3.13963 0.00045 0.00000 -0.00262 -0.00262 3.13701 D12 -0.12562 -0.00416 0.00000 -0.00758 -0.00758 -0.13320 D13 0.02827 0.00311 0.00000 0.00524 0.00522 0.03350 D14 3.03273 0.00074 0.00000 0.00301 0.00300 3.03573 D15 -2.98823 0.00674 0.00000 0.01059 0.01058 -2.97764 D16 0.01623 0.00437 0.00000 0.00836 0.00836 0.02459 D17 2.76720 0.00204 0.00000 0.02685 0.02685 2.79405 D18 0.00674 0.00205 0.00000 0.02934 0.02934 0.03608 D19 -0.50297 -0.00206 0.00000 0.02146 0.02146 -0.48151 D20 3.01975 -0.00205 0.00000 0.02395 0.02395 3.04370 D21 -0.04497 -0.00346 0.00000 -0.00244 -0.00244 -0.04741 D22 3.11128 -0.00226 0.00000 -0.00204 -0.00204 3.10925 D23 -3.04945 0.00103 0.00000 -0.00109 -0.00110 -3.05056 D24 0.10680 0.00223 0.00000 -0.00069 -0.00070 0.10610 D25 -1.06943 0.01814 0.00000 0.04152 0.04177 -1.02766 D26 0.53730 0.00169 0.00000 -0.10480 -0.10532 0.43198 D27 -2.90418 0.01026 0.00000 0.03803 0.03830 -2.86588 D28 1.93246 0.01495 0.00000 0.03867 0.03891 1.97137 D29 -2.74400 -0.00150 0.00000 -0.10766 -0.10818 -2.85217 D30 0.09771 0.00706 0.00000 0.03517 0.03544 0.13315 D31 0.03013 0.00136 0.00000 -0.00134 -0.00134 0.02879 D32 -3.11958 0.00111 0.00000 -0.00074 -0.00073 -3.12031 D33 -3.12667 0.00011 0.00000 -0.00184 -0.00184 -3.12851 D34 0.00681 -0.00014 0.00000 -0.00124 -0.00124 0.00557 D35 0.68570 0.00200 0.00000 -0.00207 0.00048 0.68618 D36 -1.45242 0.00191 0.00000 -0.00777 -0.01046 -1.46288 D37 2.84737 0.00330 0.00000 0.00542 0.00556 2.85293 D38 -1.72529 0.00000 0.00000 -0.04014 -0.04014 -1.76543 Item Value Threshold Converged? Maximum Force 0.032906 0.000450 NO RMS Force 0.006696 0.000300 NO Maximum Displacement 0.187350 0.001800 NO RMS Displacement 0.050461 0.001200 NO Predicted change in Energy=-1.923135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565960 -1.062353 -0.288679 2 6 0 1.499705 -1.375533 0.484977 3 6 0 0.513779 -0.370098 0.873105 4 6 0 0.718032 0.993806 0.399808 5 6 0 1.865470 1.257193 -0.462651 6 6 0 2.755356 0.287324 -0.778646 7 1 0 3.306012 -1.811706 -0.569911 8 1 0 1.340593 -2.390681 0.847267 9 6 0 -0.637468 -0.742642 1.527336 10 6 0 -0.223297 1.964729 0.616623 11 1 0 1.983422 2.276567 -0.831282 12 1 0 3.622288 0.484679 -1.405255 13 16 0 -2.041291 -0.374976 -0.266151 14 8 0 -1.801423 1.054272 -0.353049 15 8 0 -1.747713 -1.421795 -1.189135 16 1 0 -0.943532 1.937181 1.426267 17 1 0 -0.217394 2.900433 0.071495 18 1 0 -1.236437 -0.048797 2.104832 19 1 0 -0.822839 -1.774442 1.796927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354078 0.000000 3 C 2.457724 1.460682 0.000000 4 C 2.848972 2.496403 1.458068 0.000000 5 C 2.429248 2.821884 2.501877 1.459391 0.000000 6 C 1.448297 2.436903 2.860971 2.457348 1.353660 7 H 1.090091 2.136769 3.457904 3.938133 3.391873 8 H 2.134561 1.089539 2.183356 3.470238 3.911312 9 C 3.696225 2.460603 1.375564 2.474662 3.771483 10 C 4.214588 3.760773 2.461804 1.369599 2.455278 11 H 3.432514 3.912078 3.474137 2.182263 1.090379 12 H 2.180798 3.396871 3.947709 3.457191 2.138151 13 S 4.658300 3.755524 2.797554 3.151338 4.238557 14 O 4.853687 4.183740 2.982020 2.630228 3.674138 15 O 4.421289 3.653836 3.236240 3.799970 4.556298 16 H 4.924914 4.222500 2.784471 2.168956 3.452664 17 H 4.855971 4.626368 3.445804 2.148962 2.706266 18 H 4.605911 3.445378 2.164172 2.795367 4.233132 19 H 4.042373 2.697137 2.147597 3.462574 4.639343 6 7 8 9 10 6 C 0.000000 7 H 2.180073 0.000000 8 H 3.437565 2.491280 0.000000 9 C 4.229615 4.592644 2.662940 0.000000 10 C 3.692267 5.303333 4.633416 2.886311 0.000000 11 H 2.134418 4.304827 5.001396 4.641958 2.657684 12 H 1.087732 2.463984 4.306702 5.315255 4.589887 13 S 4.869201 5.545278 4.091443 2.307053 3.091700 14 O 4.640429 5.860610 4.814636 2.849481 2.063898 15 O 4.833966 5.106428 3.824044 3.012160 4.129546 16 H 4.611447 6.008120 4.927764 2.699137 1.083984 17 H 4.048250 5.918619 5.570012 3.945622 1.082932 18 H 4.935771 5.558412 3.702293 1.083368 2.701019 19 H 4.867025 4.759277 2.441729 1.082429 3.966606 11 12 13 14 15 11 H 0.000000 12 H 2.495233 0.000000 13 S 4.852667 5.840608 0.000000 14 O 4.005966 5.554117 1.451840 0.000000 15 O 5.265674 5.702480 1.426155 2.613969 0.000000 16 H 3.711977 5.565429 3.068456 2.163671 4.332408 17 H 2.459229 4.770725 3.764161 2.469351 4.755284 18 H 4.939188 6.017684 2.525023 2.752663 3.605100 19 H 5.585092 5.925939 2.774782 3.685328 3.145841 16 17 18 19 16 H 0.000000 17 H 1.813984 0.000000 18 H 2.119045 3.724361 0.000000 19 H 3.732037 5.019774 1.801033 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 2.521181 -1.156398 -0.226457 2 6 0 1.433276 -1.397663 0.542815 3 6 0 0.484344 -0.339699 0.880207 4 6 0 0.750093 0.996526 0.360743 5 6 0 1.918205 1.181532 -0.494307 6 6 0 2.771718 0.165607 -0.762273 7 1 0 3.233554 -1.944817 -0.469806 8 1 0 1.228273 -2.391556 0.939358 9 6 0 -0.689377 -0.641206 1.531089 10 6 0 -0.153511 2.011930 0.528836 11 1 0 2.082340 2.181071 -0.897924 12 1 0 3.653885 0.304665 -1.383244 13 16 0 -2.054094 -0.283465 -0.294306 14 8 0 -1.755012 1.130786 -0.429526 15 8 0 -1.791761 -1.374513 -1.174484 16 1 0 -0.884513 2.043244 1.328634 17 1 0 -0.102492 2.925948 -0.049704 18 1 0 -1.266831 0.096997 2.074494 19 1 0 -0.920117 -1.654077 1.835233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639064 0.8169436 0.6938389 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 341.6186686286 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 0.023694 0.003463 0.014665 Ang= 3.22 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) = -0.543640961848E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9998 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 0.000558881 0.000764863 -0.000639171 2 6 -0.000927873 0.000395550 0.000731061 3 6 0.003029271 0.000630709 -0.000604985 4 6 0.002817484 -0.003369622 -0.001365239 5 6 -0.000921910 0.000475737 0.000866848 6 6 0.000407148 -0.001146318 0.000079934 7 1 -0.000009679 -0.000006226 0.000005347 8 1 0.000014232 -0.000008633 -0.000000747 9 6 -0.003453841 0.000016546 -0.001546488 10 6 -0.003840818 0.000505546 -0.000983251 11 1 -0.000010998 -0.000004962 -0.000010415 12 1 -0.000033902 -0.000007944 -0.000044863 13 16 -0.000131765 -0.003449697 0.001251289 14 8 0.001620248 0.004666193 0.000331146 15 8 0.000050673 -0.000291711 -0.000469311 16 1 -0.000476788 -0.000049442 0.000215067 17 1 0.000255857 0.000914517 0.000429348 18 1 0.000603475 0.000149614 0.001088518 19 1 0.000450306 -0.000184719 0.000665912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666193 RMS 0.001385900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003743392 RMS 0.000780437 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.15187 0.00799 0.00911 0.01113 0.01184 Eigenvalues --- 0.01556 0.01912 0.02264 0.02318 0.02452 Eigenvalues --- 0.02741 0.02852 0.03054 0.03267 0.04743 Eigenvalues --- 0.05161 0.06736 0.07575 0.07714 0.09377 Eigenvalues --- 0.10239 0.10658 0.10837 0.10950 0.11180 Eigenvalues --- 0.11289 0.14560 0.14920 0.15049 0.16599 Eigenvalues --- 0.18744 0.21051 0.25869 0.26284 0.26364 Eigenvalues --- 0.26787 0.27442 0.27511 0.27922 0.28087 Eigenvalues --- 0.31506 0.40652 0.41582 0.43902 0.46412 Eigenvalues --- 0.50352 0.62040 0.62929 0.65571 0.70054 Eigenvalues --- 0.80859 Eigenvectors required to have negative eigenvalues: R15 R18 D19 R7 D25 1 -0.64691 0.26658 -0.25708 0.21120 0.20098 D17 A29 D26 R9 A26 1 -0.19533 -0.17695 0.16490 0.16102 0.15970 RFO step: Lambda0=1.899994166D-04 Lambda=-2.24753601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01245945 RMS(Int)= 0.00014359 Iteration 2 RMS(Cart)= 0.00015977 RMS(Int)= 0.00001935 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55884 0.00067 0.00000 0.00043 0.00043 2.55926 R2 2.73689 -0.00062 0.00000 -0.00002 -0.00002 2.73686 R3 2.05997 0.00000 0.00000 0.00005 0.00005 2.06003 R4 2.76029 -0.00076 0.00000 -0.00090 -0.00090 2.75938 R5 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05892 R6 2.75535 -0.00116 0.00000 0.00190 0.00190 2.75725 R7 2.59944 0.00211 0.00000 -0.00071 -0.00071 2.59873 R8 2.75785 -0.00081 0.00000 -0.00045 -0.00045 2.75740 R9 2.58817 0.00348 0.00000 0.00017 0.00017 2.58834 R10 2.55805 0.00074 0.00000 0.00043 0.00043 2.55848 R11 2.06052 0.00000 0.00000 -0.00007 -0.00007 2.06045 R12 2.05551 0.00000 0.00000 0.00006 0.00006 2.05558 R13 2.04727 0.00034 0.00000 0.00083 0.00083 2.04810 R14 2.04549 0.00026 0.00000 0.00063 0.00063 2.04612 R15 3.90020 -0.00211 0.00000 0.03704 0.03704 3.93724 R16 2.04843 0.00048 0.00000 0.00180 0.00180 2.05023 R17 2.04645 0.00058 0.00000 0.00032 0.00032 2.04677 R18 2.74358 0.00374 0.00000 0.00332 0.00332 2.74690 R19 2.69504 0.00053 0.00000 -0.00003 -0.00003 2.69501 A1 2.10808 -0.00010 0.00000 0.00061 0.00061 2.10868 A2 2.12116 0.00004 0.00000 -0.00042 -0.00042 2.12074 A3 2.05393 0.00006 0.00000 -0.00018 -0.00018 2.05375 A4 2.12248 -0.00017 0.00000 -0.00050 -0.00050 2.12197 A5 2.11820 0.00007 0.00000 -0.00002 -0.00002 2.11818 A6 2.04250 0.00010 0.00000 0.00052 0.00052 2.04303 A7 2.05225 0.00026 0.00000 -0.00008 -0.00008 2.05218 A8 2.10002 0.00064 0.00000 0.00306 0.00306 2.10308 A9 2.12347 -0.00090 0.00000 -0.00274 -0.00275 2.12073 A10 2.06099 0.00036 0.00000 0.00073 0.00071 2.06170 A11 2.11234 -0.00109 0.00000 -0.00039 -0.00041 2.11193 A12 2.10134 0.00074 0.00000 0.00120 0.00117 2.10251 A13 2.12412 -0.00021 0.00000 -0.00087 -0.00087 2.12325 A14 2.04156 0.00010 0.00000 0.00033 0.00033 2.04190 A15 2.11740 0.00011 0.00000 0.00058 0.00058 2.11798 A16 2.09757 -0.00013 0.00000 0.00040 0.00039 2.09797 A17 2.05805 0.00007 0.00000 -0.00015 -0.00015 2.05790 A18 2.12754 0.00006 0.00000 -0.00025 -0.00025 2.12730 A19 2.14455 -0.00041 0.00000 -0.00219 -0.00223 2.14233 A20 2.11758 -0.00024 0.00000 -0.00083 -0.00086 2.11672 A21 1.96389 0.00012 0.00000 -0.00157 -0.00160 1.96229 A22 1.70968 -0.00061 0.00000 -0.00030 -0.00032 1.70935 A23 2.16144 -0.00017 0.00000 0.00001 -0.00004 2.16139 A24 2.12833 0.00036 0.00000 0.00649 0.00646 2.13479 A25 1.40165 -0.00015 0.00000 -0.02333 -0.02333 1.37832 A26 1.72018 0.00088 0.00000 0.01366 0.01362 1.73379 A27 1.98402 -0.00021 0.00000 -0.00527 -0.00522 1.97880 A28 2.27818 -0.00033 0.00000 -0.00391 -0.00391 2.27427 A29 2.13232 -0.00183 0.00000 -0.01311 -0.01311 2.11921 D1 -0.01683 0.00002 0.00000 0.00209 0.00209 -0.01474 D2 3.12664 0.00001 0.00000 0.00164 0.00164 3.12827 D3 3.13149 0.00001 0.00000 0.00085 0.00086 3.13234 D4 -0.00823 0.00000 0.00000 0.00040 0.00040 -0.00783 D5 0.00402 -0.00002 0.00000 -0.00065 -0.00065 0.00337 D6 -3.13036 0.00001 0.00000 -0.00035 -0.00035 -3.13071 D7 3.13914 -0.00002 0.00000 0.00053 0.00054 3.13967 D8 0.00476 0.00002 0.00000 0.00084 0.00084 0.00560 D9 -0.00279 0.00003 0.00000 0.00143 0.00142 -0.00136 D10 3.01019 -0.00006 0.00000 0.00326 0.00326 3.01345 D11 3.13701 0.00004 0.00000 0.00186 0.00186 3.13887 D12 -0.13320 -0.00005 0.00000 0.00369 0.00369 -0.12951 D13 0.03350 -0.00006 0.00000 -0.00609 -0.00609 0.02740 D14 3.03573 0.00007 0.00000 0.00654 0.00653 3.04226 D15 -2.97764 -0.00009 0.00000 -0.00841 -0.00840 -2.98605 D16 0.02459 0.00004 0.00000 0.00422 0.00422 0.02881 D17 2.79405 -0.00103 0.00000 -0.00277 -0.00277 2.79128 D18 0.03608 0.00068 0.00000 0.01240 0.01239 0.04847 D19 -0.48151 -0.00103 0.00000 -0.00064 -0.00064 -0.48214 D20 3.04370 0.00068 0.00000 0.01453 0.01452 3.05822 D21 -0.04741 0.00006 0.00000 0.00777 0.00777 -0.03963 D22 3.10925 0.00000 0.00000 0.00440 0.00441 3.11365 D23 -3.05056 0.00009 0.00000 -0.00464 -0.00465 -3.05520 D24 0.10610 0.00002 0.00000 -0.00801 -0.00802 0.09808 D25 -1.02766 0.00041 0.00000 -0.01538 -0.01537 -1.04303 D26 0.43198 -0.00018 0.00000 -0.04371 -0.04370 0.38828 D27 -2.86588 -0.00036 0.00000 -0.03389 -0.03391 -2.89979 D28 1.97137 0.00051 0.00000 -0.00250 -0.00249 1.96887 D29 -2.85217 -0.00008 0.00000 -0.03083 -0.03083 -2.88300 D30 0.13315 -0.00026 0.00000 -0.02102 -0.02103 0.11212 D31 0.02879 -0.00003 0.00000 -0.00440 -0.00440 0.02439 D32 -3.12031 -0.00007 0.00000 -0.00471 -0.00471 -3.12502 D33 -3.12851 0.00004 0.00000 -0.00088 -0.00089 -3.12940 D34 0.00557 0.00000 0.00000 -0.00120 -0.00120 0.00437 D35 0.68618 -0.00021 0.00000 0.01004 0.01007 0.69625 D36 -1.46288 -0.00010 0.00000 0.01128 0.01118 -1.45171 D37 2.85293 0.00024 0.00000 0.02045 0.02053 2.87345 D38 -1.76543 -0.00024 0.00000 -0.01154 -0.01154 -1.77697 Item Value Threshold Converged? Maximum Force 0.003743 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.049843 0.001800 NO RMS Displacement 0.012458 0.001200 NO Predicted change in Energy=-1.810282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567199 -1.063366 -0.289315 2 6 0 1.502169 -1.377009 0.486234 3 6 0 0.515994 -0.372241 0.873652 4 6 0 0.717587 0.991593 0.395928 5 6 0 1.866790 1.256689 -0.463246 6 6 0 2.756184 0.286201 -0.779707 7 1 0 3.307330 -1.812580 -0.570820 8 1 0 1.344739 -2.391957 0.849805 9 6 0 -0.633257 -0.740261 1.533142 10 6 0 -0.221542 1.963356 0.619006 11 1 0 1.984710 2.276201 -0.831398 12 1 0 3.622426 0.483184 -1.407445 13 16 0 -2.050557 -0.373934 -0.277370 14 8 0 -1.814362 1.057198 -0.372341 15 8 0 -1.757979 -1.420518 -1.200914 16 1 0 -0.960855 1.918428 1.411774 17 1 0 -0.207393 2.912740 0.097871 18 1 0 -1.227264 -0.041359 2.110491 19 1 0 -0.812696 -1.769203 1.818532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354303 0.000000 3 C 2.457150 1.460204 0.000000 4 C 2.848417 2.496799 1.459076 0.000000 5 C 2.429708 2.823265 2.503070 1.459152 0.000000 6 C 1.448285 2.437504 2.861047 2.456741 1.353889 7 H 1.090120 2.136748 3.457258 3.937608 3.392217 8 H 2.134750 1.089535 2.183264 3.470985 3.912705 9 C 3.697117 2.462014 1.375189 2.473329 3.771421 10 C 4.214637 3.761230 2.462481 1.369689 2.455968 11 H 3.433053 3.913431 3.475423 2.182235 1.090342 12 H 2.180719 3.397326 3.947793 3.456693 2.138242 13 S 4.668954 3.769763 2.812835 3.159212 4.247245 14 O 4.868446 4.202606 3.004389 2.646754 3.687674 15 O 4.434607 3.671093 3.251717 3.807442 4.566239 16 H 4.922598 4.216992 2.778097 2.169823 3.456758 17 H 4.863918 4.634154 3.451988 2.152959 2.712857 18 H 4.604511 3.445575 2.162916 2.790907 4.228738 19 H 4.045358 2.699525 2.147026 3.462306 4.641355 6 7 8 9 10 6 C 0.000000 7 H 2.179971 0.000000 8 H 3.438025 2.491108 0.000000 9 C 4.229800 4.593992 2.665994 0.000000 10 C 3.692709 5.303425 4.634140 2.883522 0.000000 11 H 2.134934 4.305270 5.002770 4.641535 2.658776 12 H 1.087765 2.463688 4.306910 5.315516 4.590588 13 S 4.877794 5.555427 4.107430 2.328280 3.100276 14 O 4.652985 5.874244 4.834277 2.873453 2.083499 15 O 4.844375 5.119383 3.843957 3.033614 4.138037 16 H 4.613365 6.005706 4.920467 2.681544 1.084935 17 H 4.056062 5.926979 5.578022 3.947883 1.083103 18 H 4.932383 5.557806 3.705381 1.083808 2.693490 19 H 4.869541 4.762930 2.445564 1.082759 3.964886 11 12 13 14 15 11 H 0.000000 12 H 2.495767 0.000000 13 S 4.859377 5.847603 0.000000 14 O 4.016173 5.564134 1.453599 0.000000 15 O 5.273518 5.710997 1.426139 2.613195 0.000000 16 H 3.719701 5.569056 3.048866 2.157141 4.313943 17 H 2.464557 4.778727 3.786857 2.499296 4.782079 18 H 4.933820 6.014193 2.547606 2.777763 3.626175 19 H 5.586851 5.928784 2.805687 3.713732 3.183111 16 17 18 19 16 H 0.000000 17 H 1.811823 0.000000 18 H 2.097605 3.717187 0.000000 19 H 3.712954 5.024705 1.800709 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 2.525389 -1.154289 -0.234669 2 6 0 1.442398 -1.397753 0.541212 3 6 0 0.493402 -0.341824 0.882701 4 6 0 0.752573 0.994882 0.358346 5 6 0 1.918453 1.183548 -0.498540 6 6 0 2.771506 0.168204 -0.771295 7 1 0 3.237732 -1.941571 -0.481886 8 1 0 1.242057 -2.391932 0.939408 9 6 0 -0.674920 -0.640500 1.543733 10 6 0 -0.149346 2.010059 0.537251 11 1 0 2.079533 2.183662 -0.901863 12 1 0 3.650041 0.308301 -1.397220 13 16 0 -2.061540 -0.284883 -0.292488 14 8 0 -1.768331 1.131541 -0.436432 15 8 0 -1.802758 -1.374877 -1.174995 16 1 0 -0.896437 2.022819 1.323875 17 1 0 -0.093442 2.938660 -0.017444 18 1 0 -1.245705 0.101547 2.089819 19 1 0 -0.897151 -1.650626 1.864089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580061 0.8118088 0.6912645 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 341.2004067226 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000281 -0.001492 -0.000406 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) = -0.541303190317E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 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 0.000080985 0.000122279 -0.000065181 2 6 -0.000131156 0.000044132 0.000081811 3 6 0.000008627 0.000112555 -0.000294719 4 6 0.000635154 -0.000147995 -0.000288580 5 6 -0.000112352 -0.000004306 0.000238956 6 6 0.000032089 -0.000181652 0.000010774 7 1 -0.000005437 -0.000001746 -0.000001035 8 1 -0.000004175 0.000001317 -0.000008698 9 6 -0.000525950 0.000187985 -0.000362926 10 6 -0.001333644 -0.000240235 -0.000296181 11 1 0.000005427 -0.000004849 -0.000004178 12 1 -0.000006271 0.000003327 -0.000003107 13 16 0.000553612 -0.000392372 0.000712736 14 8 0.000524986 0.000239433 0.000394850 15 8 -0.000007323 0.000014549 0.000059580 16 1 0.000128194 0.000121990 0.000145630 17 1 0.000276674 0.000123971 -0.000002588 18 1 -0.000008192 -0.000096977 -0.000121545 19 1 -0.000111246 0.000098592 -0.000195599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333644 RMS 0.000290849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002603919 RMS 0.000611003 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.12462 0.00425 0.00811 0.00911 0.01132 Eigenvalues --- 0.01344 0.01721 0.02227 0.02311 0.02432 Eigenvalues --- 0.02628 0.02748 0.03040 0.03255 0.04762 Eigenvalues --- 0.05126 0.06729 0.07540 0.07726 0.09375 Eigenvalues --- 0.10242 0.10806 0.10843 0.10952 0.11184 Eigenvalues --- 0.11289 0.14577 0.14918 0.15035 0.16605 Eigenvalues --- 0.18449 0.20986 0.25869 0.26284 0.26362 Eigenvalues --- 0.26785 0.27441 0.27506 0.27921 0.28087 Eigenvalues --- 0.31472 0.40644 0.41582 0.43891 0.46412 Eigenvalues --- 0.50358 0.62154 0.62929 0.65582 0.70058 Eigenvalues --- 0.81126 Eigenvectors required to have negative eigenvalues: R15 D19 R18 D17 R7 1 -0.61175 -0.29295 0.27835 -0.22791 0.21698 A29 A26 D25 R9 D28 1 -0.19609 0.18615 0.17589 0.16049 0.15710 RFO step: Lambda0=8.596553055D-05 Lambda=-1.07890525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669669 RMS(Int)= 0.00013091 Iteration 2 RMS(Cart)= 0.00017736 RMS(Int)= 0.00005182 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55926 0.00012 0.00000 -0.00016 -0.00016 2.55911 R2 2.73686 -0.00001 0.00000 0.00037 0.00037 2.73723 R3 2.06003 0.00000 0.00000 0.00006 0.00006 2.06009 R4 2.75938 -0.00015 0.00000 -0.00026 -0.00026 2.75912 R5 2.05892 0.00000 0.00000 0.00024 0.00024 2.05916 R6 2.75725 -0.00065 0.00000 0.00227 0.00226 2.75952 R7 2.59873 0.00016 0.00000 0.00056 0.00056 2.59929 R8 2.75740 -0.00024 0.00000 0.00112 0.00112 2.75852 R9 2.58834 -0.00003 0.00000 -0.00326 -0.00326 2.58508 R10 2.55848 0.00014 0.00000 -0.00054 -0.00054 2.55794 R11 2.06045 0.00000 0.00000 0.00009 0.00009 2.06053 R12 2.05558 0.00000 0.00000 0.00024 0.00024 2.05582 R13 2.04810 -0.00012 0.00000 0.00075 0.00075 2.04885 R14 2.04612 -0.00013 0.00000 0.00041 0.00041 2.04652 R15 3.93724 -0.00131 0.00000 0.05771 0.05771 3.99495 R16 2.05023 0.00001 0.00000 -0.00075 -0.00075 2.04948 R17 2.04677 0.00011 0.00000 -0.00038 -0.00038 2.04639 R18 2.74690 0.00033 0.00000 -0.00261 -0.00261 2.74430 R19 2.69501 -0.00005 0.00000 0.00105 0.00105 2.69606 A1 2.10868 -0.00002 0.00000 -0.00009 -0.00009 2.10859 A2 2.12074 0.00001 0.00000 0.00007 0.00007 2.12081 A3 2.05375 0.00001 0.00000 0.00002 0.00002 2.05377 A4 2.12197 -0.00016 0.00000 0.00023 0.00022 2.12220 A5 2.11818 0.00008 0.00000 -0.00029 -0.00029 2.11789 A6 2.04303 0.00008 0.00000 0.00007 0.00007 2.04310 A7 2.05218 0.00014 0.00000 0.00028 0.00027 2.05245 A8 2.10308 0.00047 0.00000 -0.00091 -0.00091 2.10217 A9 2.12073 -0.00066 0.00000 0.00059 0.00060 2.12132 A10 2.06170 0.00022 0.00000 -0.00097 -0.00098 2.06072 A11 2.11193 -0.00146 0.00000 0.00031 0.00031 2.11224 A12 2.10251 0.00121 0.00000 0.00141 0.00141 2.10392 A13 2.12325 -0.00018 0.00000 0.00034 0.00034 2.12359 A14 2.04190 0.00010 0.00000 -0.00050 -0.00050 2.04140 A15 2.11798 0.00008 0.00000 0.00018 0.00018 2.11816 A16 2.09797 -0.00001 0.00000 0.00042 0.00042 2.09839 A17 2.05790 0.00001 0.00000 -0.00028 -0.00028 2.05761 A18 2.12730 0.00000 0.00000 -0.00015 -0.00015 2.12715 A19 2.14233 0.00007 0.00000 -0.00120 -0.00120 2.14112 A20 2.11672 0.00006 0.00000 -0.00032 -0.00033 2.11639 A21 1.96229 -0.00004 0.00000 -0.00085 -0.00086 1.96143 A22 1.70935 -0.00238 0.00000 -0.01343 -0.01337 1.69599 A23 2.16139 0.00007 0.00000 0.00339 0.00315 2.16454 A24 2.13479 -0.00004 0.00000 -0.00012 -0.00013 2.13466 A25 1.37832 0.00008 0.00000 -0.02758 -0.02753 1.35079 A26 1.73379 0.00212 0.00000 0.02485 0.02484 1.75864 A27 1.97880 0.00003 0.00000 -0.00092 -0.00083 1.97797 A28 2.27427 0.00008 0.00000 -0.00081 -0.00081 2.27346 A29 2.11921 -0.00260 0.00000 -0.00487 -0.00487 2.11434 D1 -0.01474 -0.00012 0.00000 0.00012 0.00012 -0.01462 D2 3.12827 -0.00023 0.00000 -0.00093 -0.00093 3.12734 D3 3.13234 0.00002 0.00000 0.00031 0.00031 3.13265 D4 -0.00783 -0.00009 0.00000 -0.00074 -0.00074 -0.00857 D5 0.00337 0.00009 0.00000 -0.00064 -0.00064 0.00272 D6 -3.13071 0.00012 0.00000 -0.00006 -0.00006 -3.13077 D7 3.13967 -0.00005 0.00000 -0.00083 -0.00083 3.13885 D8 0.00560 -0.00002 0.00000 -0.00024 -0.00024 0.00535 D9 -0.00136 -0.00005 0.00000 0.00386 0.00386 0.00250 D10 3.01345 -0.00047 0.00000 0.00356 0.00356 3.01701 D11 3.13887 0.00005 0.00000 0.00487 0.00487 -3.13945 D12 -0.12951 -0.00037 0.00000 0.00457 0.00457 -0.12494 D13 0.02740 0.00026 0.00000 -0.00715 -0.00715 0.02025 D14 3.04226 0.00003 0.00000 -0.00034 -0.00034 3.04192 D15 -2.98605 0.00059 0.00000 -0.00674 -0.00674 -2.99278 D16 0.02881 0.00036 0.00000 0.00008 0.00007 0.02888 D17 2.79128 0.00026 0.00000 -0.00171 -0.00171 2.78957 D18 0.04847 0.00000 0.00000 0.00581 0.00581 0.05427 D19 -0.48214 -0.00011 0.00000 -0.00205 -0.00205 -0.48419 D20 3.05822 -0.00037 0.00000 0.00547 0.00547 3.06369 D21 -0.03963 -0.00030 0.00000 0.00694 0.00694 -0.03270 D22 3.11365 -0.00021 0.00000 0.00431 0.00431 3.11796 D23 -3.05520 0.00013 0.00000 0.00024 0.00024 -3.05496 D24 0.09808 0.00022 0.00000 -0.00238 -0.00238 0.09570 D25 -1.04303 0.00179 0.00000 0.00848 0.00849 -1.03454 D26 0.38828 0.00032 0.00000 -0.03342 -0.03344 0.35484 D27 -2.89979 0.00087 0.00000 -0.01261 -0.01261 -2.91240 D28 1.96887 0.00148 0.00000 0.01528 0.01529 1.98417 D29 -2.88300 0.00001 0.00000 -0.02662 -0.02664 -2.90964 D30 0.11212 0.00056 0.00000 -0.00582 -0.00581 0.10631 D31 0.02439 0.00012 0.00000 -0.00298 -0.00298 0.02141 D32 -3.12502 0.00009 0.00000 -0.00358 -0.00358 -3.12861 D33 -3.12940 0.00003 0.00000 -0.00024 -0.00024 -3.12964 D34 0.00437 -0.00001 0.00000 -0.00085 -0.00085 0.00352 D35 0.69625 0.00040 0.00000 0.01132 0.01153 0.70778 D36 -1.45171 -0.00001 0.00000 0.00705 0.00673 -1.44497 D37 2.87345 0.00026 0.00000 0.01426 0.01436 2.88781 D38 -1.77697 0.00003 0.00000 -0.01747 -0.01747 -1.79443 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.062931 0.001800 NO RMS Displacement 0.016775 0.001200 NO Predicted change in Energy=-1.155517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563020 -1.062263 -0.294929 2 6 0 1.494594 -1.374614 0.476314 3 6 0 0.513126 -0.367023 0.867809 4 6 0 0.720314 0.998861 0.394697 5 6 0 1.876096 1.262911 -0.456951 6 6 0 2.760642 0.289428 -0.776563 7 1 0 3.299480 -1.813922 -0.579654 8 1 0 1.330402 -2.391263 0.832441 9 6 0 -0.637459 -0.733679 1.526348 10 6 0 -0.213393 1.972644 0.621110 11 1 0 2.000862 2.284032 -0.818463 12 1 0 3.629553 0.485194 -1.401208 13 16 0 -2.048493 -0.395722 -0.260259 14 8 0 -1.821858 1.033769 -0.379144 15 8 0 -1.761459 -1.453819 -1.173222 16 1 0 -0.972622 1.917423 1.393599 17 1 0 -0.188510 2.927969 0.111783 18 1 0 -1.227204 -0.034182 2.108075 19 1 0 -0.817867 -1.762579 1.812093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354221 0.000000 3 C 2.457108 1.460063 0.000000 4 C 2.849453 2.497910 1.460274 0.000000 5 C 2.429928 2.823662 2.503870 1.459747 0.000000 6 C 1.448480 2.437542 2.861156 2.457251 1.353604 7 H 1.090153 2.136744 3.457229 3.938681 3.392342 8 H 2.134609 1.089662 2.183286 3.472286 3.913222 9 C 3.697037 2.461507 1.375484 2.475051 3.773302 10 C 4.214055 3.760628 2.462262 1.367964 2.455993 11 H 3.433337 3.913879 3.476344 2.182482 1.090388 12 H 2.180818 3.397356 3.948016 3.457283 2.138008 13 S 4.659564 3.748898 2.799153 3.168615 4.265226 14 O 4.860823 4.187000 2.994873 2.657571 3.705864 15 O 4.430106 3.650907 3.243559 3.825338 4.596246 16 H 4.922441 4.214982 2.775356 2.169699 3.459497 17 H 4.863978 4.634430 3.452657 2.151153 2.712651 18 H 4.604039 3.444936 2.162820 2.792072 4.229927 19 H 4.044797 2.698573 2.147275 3.464183 4.643231 6 7 8 9 10 6 C 0.000000 7 H 2.180184 0.000000 8 H 3.438108 2.490905 0.000000 9 C 4.230512 4.593654 2.664876 0.000000 10 C 3.692099 5.302848 4.633752 2.885043 0.000000 11 H 2.134823 4.305423 5.003338 4.643862 2.659372 12 H 1.087894 2.463703 4.306889 5.316355 4.590263 13 S 4.885057 5.542033 4.073464 2.301564 3.123069 14 O 4.659538 5.863246 4.809940 2.856147 2.114037 15 O 4.862679 5.108337 3.802774 3.011587 4.166148 16 H 4.614893 6.005624 4.917682 2.675500 1.084536 17 H 4.055682 5.927030 5.578591 3.950977 1.082903 18 H 4.932421 5.557178 3.704648 1.084206 2.695594 19 H 4.870071 4.761894 2.443362 1.082974 3.966828 11 12 13 14 15 11 H 0.000000 12 H 2.495606 0.000000 13 S 4.887735 5.858156 0.000000 14 O 4.045905 5.573458 1.452220 0.000000 15 O 5.315303 5.733652 1.426695 2.611954 0.000000 16 H 3.724141 5.571557 3.040294 2.155148 4.310001 17 H 2.464419 4.778483 3.826862 2.548887 4.829645 18 H 4.935499 6.014392 2.532633 2.771352 3.614928 19 H 5.589286 5.929362 2.770808 3.691758 3.146077 16 17 18 19 16 H 0.000000 17 H 1.810825 0.000000 18 H 2.093812 3.720001 0.000000 19 H 3.706954 5.028756 1.800700 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 2.507732 -1.181821 -0.223988 2 6 0 1.414922 -1.404152 0.544288 3 6 0 0.482974 -0.330753 0.877565 4 6 0 0.767458 1.000477 0.349078 5 6 0 1.945954 1.166557 -0.496159 6 6 0 2.782024 0.135371 -0.760516 7 1 0 3.207154 -1.982475 -0.465227 8 1 0 1.193161 -2.394314 0.941482 9 6 0 -0.693335 -0.607935 1.534392 10 6 0 -0.116534 2.030431 0.519600 11 1 0 2.128647 2.162992 -0.899501 12 1 0 3.667675 0.258174 -1.380238 13 16 0 -2.062476 -0.275767 -0.285584 14 8 0 -1.759610 1.133437 -0.462670 15 8 0 -1.820157 -1.386340 -1.147773 16 1 0 -0.887106 2.048630 1.282558 17 1 0 -0.035208 2.959932 -0.030029 18 1 0 -1.252667 0.146074 2.076722 19 1 0 -0.931061 -1.612562 1.861568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6606035 0.8130586 0.6888829 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 341.1897971340 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005827 0.000950 0.004894 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537094217526E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9998 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 0.000000562 0.000009217 -0.000013418 2 6 -0.000005001 0.000003096 0.000026581 3 6 0.000156138 0.000032319 -0.000442681 4 6 0.000460568 -0.000159425 0.000442393 5 6 -0.000038368 0.000044469 0.000064018 6 6 0.000026419 -0.000010825 -0.000022153 7 1 -0.000000202 0.000000617 0.000000350 8 1 0.000005552 0.000001908 0.000012557 9 6 0.000267274 -0.000093712 0.000686864 10 6 -0.000888700 -0.000422778 -0.000574881 11 1 0.000008029 0.000000938 0.000008862 12 1 0.000013591 0.000005780 0.000032944 13 16 -0.000756233 -0.000181778 -0.000855006 14 8 0.000193100 0.000555670 0.000159850 15 8 0.000065334 -0.000060654 -0.000065492 16 1 0.000280915 0.000278412 0.000365389 17 1 0.000048120 0.000062005 -0.000131175 18 1 0.000078668 0.000086408 0.000200700 19 1 0.000084235 -0.000151665 0.000104297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888700 RMS 0.000285472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002927761 RMS 0.000602357 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.14928 0.00774 0.00887 0.00952 0.01160 Eigenvalues --- 0.01567 0.01847 0.02238 0.02306 0.02557 Eigenvalues --- 0.02663 0.02755 0.03038 0.03272 0.04760 Eigenvalues --- 0.05201 0.06739 0.07530 0.07871 0.09387 Eigenvalues --- 0.10245 0.10834 0.10859 0.10954 0.11185 Eigenvalues --- 0.11289 0.14576 0.14921 0.15078 0.16608 Eigenvalues --- 0.19580 0.21054 0.25870 0.26284 0.26362 Eigenvalues --- 0.26787 0.27441 0.27512 0.27931 0.28087 Eigenvalues --- 0.31472 0.40682 0.41585 0.43919 0.46551 Eigenvalues --- 0.50375 0.62496 0.62929 0.65666 0.70095 Eigenvalues --- 0.81902 Eigenvectors required to have negative eigenvalues: R15 R18 D19 R7 A29 1 -0.66856 0.26769 -0.25773 0.20654 -0.19625 D17 D25 A26 R9 R6 1 -0.19545 0.16571 0.15910 0.15701 -0.15245 RFO step: Lambda0=3.325461745D-05 Lambda=-1.16121340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00997960 RMS(Int)= 0.00006747 Iteration 2 RMS(Cart)= 0.00008014 RMS(Int)= 0.00002352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55911 -0.00005 0.00000 -0.00026 -0.00026 2.55885 R2 2.73723 -0.00012 0.00000 0.00009 0.00009 2.73732 R3 2.06009 0.00000 0.00000 -0.00008 -0.00008 2.06002 R4 2.75912 0.00004 0.00000 0.00086 0.00086 2.75998 R5 2.05916 0.00000 0.00000 -0.00013 -0.00013 2.05903 R6 2.75952 0.00032 0.00000 -0.00056 -0.00056 2.75896 R7 2.59929 0.00016 0.00000 -0.00177 -0.00177 2.59752 R8 2.75852 0.00002 0.00000 -0.00046 -0.00046 2.75806 R9 2.58508 0.00070 0.00000 0.00165 0.00165 2.58673 R10 2.55794 -0.00003 0.00000 0.00009 0.00009 2.55803 R11 2.06053 0.00000 0.00000 -0.00003 -0.00003 2.06050 R12 2.05582 -0.00001 0.00000 -0.00018 -0.00018 2.05564 R13 2.04885 0.00012 0.00000 -0.00085 -0.00085 2.04800 R14 2.04652 0.00016 0.00000 -0.00045 -0.00045 2.04608 R15 3.99495 0.00060 0.00000 -0.03244 -0.03244 3.96252 R16 2.04948 0.00005 0.00000 0.00004 0.00004 2.04952 R17 2.04639 0.00012 0.00000 0.00077 0.00077 2.04716 R18 2.74430 0.00027 0.00000 -0.00027 -0.00027 2.74403 R19 2.69606 0.00010 0.00000 -0.00136 -0.00136 2.69470 A1 2.10859 -0.00002 0.00000 -0.00001 -0.00001 2.10859 A2 2.12081 0.00001 0.00000 0.00011 0.00011 2.12092 A3 2.05377 0.00001 0.00000 -0.00010 -0.00010 2.05367 A4 2.12220 0.00012 0.00000 0.00017 0.00017 2.12236 A5 2.11789 -0.00006 0.00000 0.00020 0.00020 2.11809 A6 2.04310 -0.00006 0.00000 -0.00036 -0.00036 2.04274 A7 2.05245 -0.00008 0.00000 -0.00049 -0.00049 2.05196 A8 2.10217 -0.00041 0.00000 -0.00009 -0.00010 2.10207 A9 2.12132 0.00053 0.00000 0.00092 0.00092 2.12224 A10 2.06072 -0.00017 0.00000 0.00039 0.00039 2.06110 A11 2.11224 0.00120 0.00000 0.00000 0.00000 2.11223 A12 2.10392 -0.00100 0.00000 -0.00089 -0.00090 2.10302 A13 2.12359 0.00017 0.00000 0.00013 0.00013 2.12372 A14 2.04140 -0.00008 0.00000 0.00012 0.00011 2.04151 A15 2.11816 -0.00009 0.00000 -0.00026 -0.00027 2.11789 A16 2.09839 -0.00002 0.00000 -0.00026 -0.00026 2.09813 A17 2.05761 0.00001 0.00000 0.00009 0.00009 2.05770 A18 2.12715 0.00001 0.00000 0.00018 0.00018 2.12733 A19 2.14112 -0.00008 0.00000 0.00182 0.00180 2.14292 A20 2.11639 -0.00008 0.00000 0.00113 0.00110 2.11749 A21 1.96143 0.00007 0.00000 0.00143 0.00141 1.96284 A22 1.69599 0.00239 0.00000 0.00906 0.00908 1.70507 A23 2.16454 0.00009 0.00000 -0.00038 -0.00049 2.16405 A24 2.13466 -0.00023 0.00000 -0.00196 -0.00197 2.13269 A25 1.35079 0.00028 0.00000 0.01863 0.01863 1.36942 A26 1.75864 -0.00194 0.00000 -0.01501 -0.01501 1.74362 A27 1.97797 0.00004 0.00000 0.00082 0.00084 1.97881 A28 2.27346 -0.00007 0.00000 0.00320 0.00320 2.27665 A29 2.11434 0.00293 0.00000 0.00567 0.00567 2.12000 D1 -0.01462 0.00012 0.00000 -0.00019 -0.00019 -0.01481 D2 3.12734 0.00026 0.00000 0.00100 0.00100 3.12834 D3 3.13265 -0.00004 0.00000 -0.00045 -0.00045 3.13220 D4 -0.00857 0.00010 0.00000 0.00074 0.00074 -0.00783 D5 0.00272 -0.00011 0.00000 -0.00069 -0.00069 0.00203 D6 -3.13077 -0.00013 0.00000 -0.00146 -0.00146 -3.13223 D7 3.13885 0.00004 0.00000 -0.00044 -0.00044 3.13841 D8 0.00535 0.00002 0.00000 -0.00121 -0.00121 0.00414 D9 0.00250 0.00008 0.00000 -0.00056 -0.00056 0.00193 D10 3.01701 0.00055 0.00000 0.00244 0.00243 3.01945 D11 -3.13945 -0.00006 0.00000 -0.00170 -0.00170 -3.14115 D12 -0.12494 0.00041 0.00000 0.00130 0.00130 -0.12364 D13 0.02025 -0.00027 0.00000 0.00208 0.00208 0.02234 D14 3.04192 -0.00010 0.00000 -0.00272 -0.00272 3.03920 D15 -2.99278 -0.00068 0.00000 -0.00087 -0.00087 -2.99366 D16 0.02888 -0.00050 0.00000 -0.00567 -0.00567 0.02321 D17 2.78957 -0.00039 0.00000 0.00661 0.00661 2.79618 D18 0.05427 -0.00012 0.00000 -0.00699 -0.00700 0.04728 D19 -0.48419 0.00005 0.00000 0.00962 0.00962 -0.47457 D20 3.06369 0.00032 0.00000 -0.00398 -0.00399 3.05971 D21 -0.03270 0.00029 0.00000 -0.00305 -0.00305 -0.03574 D22 3.11796 0.00019 0.00000 -0.00102 -0.00102 3.11694 D23 -3.05496 -0.00004 0.00000 0.00167 0.00167 -3.05329 D24 0.09570 -0.00014 0.00000 0.00369 0.00369 0.09939 D25 -1.03454 -0.00170 0.00000 -0.00184 -0.00184 -1.03638 D26 0.35484 0.00022 0.00000 0.02664 0.02663 0.38147 D27 -2.91240 -0.00092 0.00000 0.01088 0.01088 -2.90152 D28 1.98417 -0.00146 0.00000 -0.00667 -0.00667 1.97750 D29 -2.90964 0.00046 0.00000 0.02181 0.02181 -2.88783 D30 0.10631 -0.00068 0.00000 0.00605 0.00606 0.11236 D31 0.02141 -0.00010 0.00000 0.00233 0.00233 0.02375 D32 -3.12861 -0.00007 0.00000 0.00314 0.00314 -3.12547 D33 -3.12964 0.00000 0.00000 0.00022 0.00022 -3.12942 D34 0.00352 0.00003 0.00000 0.00103 0.00103 0.00455 D35 0.70778 -0.00040 0.00000 -0.01085 -0.01075 0.69703 D36 -1.44497 -0.00005 0.00000 -0.00886 -0.00900 -1.45397 D37 2.88781 -0.00044 0.00000 -0.01432 -0.01428 2.87353 D38 -1.79443 0.00008 0.00000 0.01380 0.01380 -1.78064 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.034342 0.001800 NO RMS Displacement 0.009968 0.001200 NO Predicted change in Energy=-4.166364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565163 -1.062982 -0.292389 2 6 0 1.498402 -1.376288 0.480531 3 6 0 0.514521 -0.370104 0.871280 4 6 0 0.718705 0.995047 0.395671 5 6 0 1.871633 1.259789 -0.459206 6 6 0 2.758933 0.288200 -0.777153 7 1 0 3.303365 -1.813263 -0.576087 8 1 0 1.337426 -2.392252 0.839856 9 6 0 -0.632253 -0.737924 1.533850 10 6 0 -0.218807 1.967282 0.618275 11 1 0 1.993375 2.280366 -0.823226 12 1 0 3.627377 0.485162 -1.401906 13 16 0 -2.052546 -0.383932 -0.272490 14 8 0 -1.819861 1.045792 -0.373874 15 8 0 -1.763033 -1.435647 -1.190900 16 1 0 -0.964251 1.922062 1.404744 17 1 0 -0.199555 2.917500 0.098394 18 1 0 -1.226914 -0.038719 2.110055 19 1 0 -0.812456 -1.766927 1.818453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354085 0.000000 3 C 2.457506 1.460517 0.000000 4 C 2.849267 2.497671 1.459977 0.000000 5 C 2.429831 2.823351 2.503697 1.459502 0.000000 6 C 1.448529 2.437463 2.861481 2.457168 1.353652 7 H 1.090113 2.136651 3.457633 3.938450 3.392221 8 H 2.134544 1.089592 2.183401 3.471875 3.912844 9 C 3.696523 2.461033 1.374548 2.474617 3.772609 10 C 4.214535 3.761282 2.462754 1.368840 2.455902 11 H 3.433177 3.913553 3.476111 2.182324 1.090371 12 H 2.180843 3.397220 3.948256 3.457115 2.138075 13 S 4.667413 3.763117 2.810380 3.166679 4.258623 14 O 4.866416 4.196111 3.000751 2.653128 3.698676 15 O 4.436156 3.665264 3.251956 3.818966 4.583835 16 H 4.924176 4.218760 2.779456 2.170236 3.457623 17 H 4.862161 4.633109 3.451898 2.151139 2.710857 18 H 4.604422 3.445546 2.162632 2.791634 4.229447 19 H 4.044688 2.698647 2.146886 3.463707 4.642529 6 7 8 9 10 6 C 0.000000 7 H 2.180133 0.000000 8 H 3.438055 2.490991 0.000000 9 C 4.230107 4.593177 2.664220 0.000000 10 C 3.692353 5.303274 4.634275 2.885716 0.000000 11 H 2.134696 4.305223 5.002946 4.643253 2.658890 12 H 1.087799 2.463680 4.306842 5.315925 4.590310 13 S 4.884340 5.551661 4.094213 2.324953 3.111956 14 O 4.658533 5.870479 4.823043 2.869053 2.096873 15 O 4.857057 5.117516 3.827781 3.031459 4.151828 16 H 4.614355 6.007402 4.922410 2.683731 1.084557 17 H 4.053695 5.924988 5.577234 3.950935 1.083310 18 H 4.932527 5.557678 3.705181 1.083753 2.695502 19 H 4.869859 4.761927 2.443497 1.082737 3.967010 11 12 13 14 15 11 H 0.000000 12 H 2.495514 0.000000 13 S 4.875579 5.855974 0.000000 14 O 4.033219 5.571675 1.452078 0.000000 15 O 5.296653 5.726303 1.425973 2.613102 0.000000 16 H 3.720185 5.570010 3.052066 2.159489 4.318521 17 H 2.462572 4.776251 3.804022 2.520261 4.801731 18 H 4.934831 6.014355 2.545067 2.774464 3.624243 19 H 5.588536 5.929143 2.796881 3.705745 3.173255 16 17 18 19 16 H 0.000000 17 H 1.811686 0.000000 18 H 2.100266 3.720414 0.000000 19 H 3.715217 5.027733 1.800975 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 2.517548 -1.167674 -0.231490 2 6 0 1.430452 -1.401119 0.541344 3 6 0 0.489893 -0.336598 0.880834 4 6 0 0.760553 0.997708 0.353667 5 6 0 1.932270 1.175489 -0.498166 6 6 0 2.777253 0.152791 -0.767364 7 1 0 3.223369 -1.961353 -0.476921 8 1 0 1.219963 -2.393504 0.938934 9 6 0 -0.678588 -0.625275 1.544687 10 6 0 -0.133670 2.019489 0.527021 11 1 0 2.103822 2.174063 -0.901066 12 1 0 3.659560 0.285025 -1.389743 13 16 0 -2.064368 -0.280332 -0.289989 14 8 0 -1.765777 1.132181 -0.445496 15 8 0 -1.814584 -1.380121 -1.162611 16 1 0 -0.887695 2.039658 1.306318 17 1 0 -0.066255 2.946200 -0.029954 18 1 0 -1.246079 0.122689 2.086004 19 1 0 -0.908181 -1.632809 1.867922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580778 0.8112078 0.6894897 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 341.1155702290 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003063 -0.000872 -0.002535 Ang= -0.47 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) = -0.540955095408E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 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 0.000047924 0.000063968 -0.000045932 2 6 -0.000075789 0.000014060 0.000050183 3 6 0.000227893 0.000059702 -0.000115538 4 6 0.000181070 -0.000196471 -0.000021990 5 6 -0.000081040 0.000033089 0.000068925 6 6 0.000026458 -0.000093027 0.000010936 7 1 -0.000001744 -0.000000231 -0.000001102 8 1 0.000000210 -0.000000433 -0.000002057 9 6 -0.000283370 0.000066545 -0.000104263 10 6 -0.000439277 -0.000057643 -0.000230876 11 1 0.000000105 -0.000000929 -0.000000805 12 1 -0.000002133 -0.000000458 -0.000003177 13 16 0.000114987 -0.000355883 0.000219867 14 8 0.000171299 0.000414802 0.000072758 15 8 0.000006113 0.000002156 0.000009856 16 1 0.000025067 -0.000012365 0.000047716 17 1 0.000076615 0.000059718 0.000063497 18 1 0.000019120 -0.000019118 0.000007087 19 1 -0.000013507 0.000022518 -0.000025086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439277 RMS 0.000128313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000743752 RMS 0.000155304 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.13328 0.00580 0.00902 0.00993 0.01154 Eigenvalues --- 0.01579 0.01962 0.02200 0.02285 0.02416 Eigenvalues --- 0.02724 0.02771 0.03034 0.03260 0.04750 Eigenvalues --- 0.05217 0.06726 0.07482 0.07917 0.09389 Eigenvalues --- 0.10247 0.10836 0.10912 0.10962 0.11189 Eigenvalues --- 0.11289 0.14589 0.14921 0.15091 0.16611 Eigenvalues --- 0.19963 0.21084 0.25872 0.26284 0.26363 Eigenvalues --- 0.26788 0.27440 0.27512 0.27940 0.28087 Eigenvalues --- 0.31466 0.40705 0.41585 0.43930 0.46602 Eigenvalues --- 0.50374 0.62600 0.62929 0.65709 0.70110 Eigenvalues --- 0.82288 Eigenvectors required to have negative eigenvalues: R15 R18 D19 R7 A29 1 -0.70864 0.25820 -0.21534 0.19662 -0.18133 D26 D17 D25 R9 R6 1 0.17501 -0.16744 0.16518 0.15442 -0.14815 RFO step: Lambda0=6.928547813D-06 Lambda=-5.78900936D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232149 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55885 0.00006 0.00000 -0.00004 -0.00004 2.55881 R2 2.73732 -0.00003 0.00000 0.00009 0.00009 2.73741 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75998 -0.00006 0.00000 0.00001 0.00001 2.75999 R5 2.05903 0.00000 0.00000 0.00001 0.00001 2.05904 R6 2.75896 -0.00023 0.00000 0.00035 0.00035 2.75931 R7 2.59752 0.00015 0.00000 -0.00018 -0.00018 2.59734 R8 2.75806 -0.00009 0.00000 0.00011 0.00011 2.75817 R9 2.58673 0.00010 0.00000 -0.00040 -0.00040 2.58633 R10 2.55803 0.00007 0.00000 -0.00005 -0.00005 2.55798 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05564 0.00000 0.00000 0.00002 0.00002 2.05567 R13 2.04800 -0.00002 0.00000 -0.00003 -0.00003 2.04797 R14 2.04608 -0.00003 0.00000 0.00000 0.00000 2.04607 R15 3.96252 -0.00039 0.00000 0.00752 0.00752 3.97004 R16 2.04952 0.00002 0.00000 0.00003 0.00003 2.04955 R17 2.04716 0.00002 0.00000 -0.00002 -0.00002 2.04714 R18 2.74403 0.00034 0.00000 -0.00004 -0.00004 2.74399 R19 2.69470 -0.00001 0.00000 -0.00007 -0.00007 2.69463 A1 2.10859 -0.00001 0.00000 0.00002 0.00002 2.10861 A2 2.12092 0.00001 0.00000 0.00001 0.00001 2.12093 A3 2.05367 0.00001 0.00000 -0.00003 -0.00003 2.05364 A4 2.12236 -0.00006 0.00000 -0.00006 -0.00006 2.12231 A5 2.11809 0.00003 0.00000 0.00003 0.00003 2.11811 A6 2.04274 0.00003 0.00000 0.00003 0.00003 2.04277 A7 2.05196 0.00007 0.00000 0.00009 0.00009 2.05205 A8 2.10207 0.00017 0.00000 0.00013 0.00013 2.10220 A9 2.12224 -0.00025 0.00000 -0.00015 -0.00015 2.12209 A10 2.06110 0.00006 0.00000 -0.00012 -0.00012 2.06099 A11 2.11223 -0.00033 0.00000 0.00002 0.00002 2.11225 A12 2.10302 0.00027 0.00000 0.00024 0.00024 2.10325 A13 2.12372 -0.00005 0.00000 0.00001 0.00001 2.12373 A14 2.04151 0.00003 0.00000 -0.00004 -0.00004 2.04147 A15 2.11789 0.00003 0.00000 0.00004 0.00004 2.11793 A16 2.09813 0.00000 0.00000 0.00009 0.00009 2.09822 A17 2.05770 0.00000 0.00000 -0.00007 -0.00007 2.05763 A18 2.12733 0.00000 0.00000 -0.00002 -0.00002 2.12731 A19 2.14292 0.00000 0.00000 0.00005 0.00005 2.14298 A20 2.11749 0.00001 0.00000 0.00013 0.00013 2.11763 A21 1.96284 -0.00001 0.00000 0.00006 0.00006 1.96290 A22 1.70507 -0.00049 0.00000 -0.00071 -0.00071 1.70436 A23 2.16405 -0.00004 0.00000 0.00005 0.00005 2.16409 A24 2.13269 0.00003 0.00000 0.00024 0.00024 2.13293 A25 1.36942 0.00000 0.00000 -0.00366 -0.00366 1.36576 A26 1.74362 0.00048 0.00000 0.00410 0.00410 1.74772 A27 1.97881 0.00001 0.00000 -0.00026 -0.00026 1.97855 A28 2.27665 0.00001 0.00000 0.00012 0.00012 2.27677 A29 2.12000 -0.00074 0.00000 -0.00139 -0.00139 2.11862 D1 -0.01481 -0.00003 0.00000 -0.00005 -0.00005 -0.01486 D2 3.12834 -0.00005 0.00000 -0.00014 -0.00014 3.12820 D3 3.13220 0.00001 0.00000 -0.00004 -0.00004 3.13216 D4 -0.00783 -0.00002 0.00000 -0.00013 -0.00013 -0.00797 D5 0.00203 0.00002 0.00000 -0.00044 -0.00044 0.00159 D6 -3.13223 0.00003 0.00000 -0.00036 -0.00036 -3.13260 D7 3.13841 -0.00001 0.00000 -0.00045 -0.00045 3.13796 D8 0.00414 0.00000 0.00000 -0.00037 -0.00037 0.00377 D9 0.00193 -0.00001 0.00000 0.00132 0.00132 0.00325 D10 3.01945 -0.00011 0.00000 0.00192 0.00192 3.02136 D11 -3.14115 0.00002 0.00000 0.00140 0.00140 -3.13975 D12 -0.12364 -0.00009 0.00000 0.00200 0.00200 -0.12164 D13 0.02234 0.00005 0.00000 -0.00207 -0.00207 0.02027 D14 3.03920 0.00001 0.00000 -0.00083 -0.00083 3.03837 D15 -2.99366 0.00013 0.00000 -0.00269 -0.00269 -2.99635 D16 0.02321 0.00008 0.00000 -0.00146 -0.00146 0.02175 D17 2.79618 0.00003 0.00000 0.00093 0.00093 2.79712 D18 0.04728 0.00002 0.00000 0.00014 0.00014 0.04742 D19 -0.47457 -0.00006 0.00000 0.00157 0.00157 -0.47300 D20 3.05971 -0.00006 0.00000 0.00078 0.00078 3.06049 D21 -0.03574 -0.00006 0.00000 0.00167 0.00167 -0.03407 D22 3.11694 -0.00004 0.00000 0.00130 0.00130 3.11824 D23 -3.05329 0.00003 0.00000 0.00046 0.00046 -3.05283 D24 0.09939 0.00005 0.00000 0.00009 0.00009 0.09948 D25 -1.03638 0.00040 0.00000 0.00021 0.00021 -1.03617 D26 0.38147 0.00007 0.00000 -0.00467 -0.00467 0.37681 D27 -2.90152 0.00014 0.00000 -0.00440 -0.00440 -2.90592 D28 1.97750 0.00033 0.00000 0.00145 0.00145 1.97895 D29 -2.88783 0.00000 0.00000 -0.00343 -0.00343 -2.89126 D30 0.11236 0.00007 0.00000 -0.00317 -0.00317 0.10920 D31 0.02375 0.00003 0.00000 -0.00040 -0.00040 0.02335 D32 -3.12547 0.00002 0.00000 -0.00048 -0.00048 -3.12595 D33 -3.12942 0.00001 0.00000 -0.00001 -0.00001 -3.12943 D34 0.00455 0.00000 0.00000 -0.00009 -0.00009 0.00446 D35 0.69703 0.00005 0.00000 0.00192 0.00193 0.69896 D36 -1.45397 0.00002 0.00000 0.00186 0.00186 -1.45211 D37 2.87353 0.00008 0.00000 0.00313 0.00314 2.87666 D38 -1.78064 0.00002 0.00000 -0.00236 -0.00236 -1.78300 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.007523 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy= 5.701312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564793 -1.062947 -0.293234 2 6 0 1.497626 -1.376297 0.479074 3 6 0 0.514466 -0.369736 0.870687 4 6 0 0.718875 0.995635 0.395230 5 6 0 1.872888 1.260525 -0.458238 6 6 0 2.759716 0.288654 -0.776511 7 1 0 3.302512 -1.813459 -0.577578 8 1 0 1.335716 -2.392557 0.837165 9 6 0 -0.631678 -0.736889 1.534520 10 6 0 -0.218390 1.967810 0.617839 11 1 0 1.995551 2.281383 -0.821161 12 1 0 3.628686 0.485630 -1.400552 13 16 0 -2.053516 -0.386056 -0.271721 14 8 0 -1.821749 1.043554 -0.376436 15 8 0 -1.764813 -1.439627 -1.188202 16 1 0 -0.966587 1.920681 1.401601 17 1 0 -0.196878 2.919710 0.101153 18 1 0 -1.225927 -0.037165 2.110494 19 1 0 -0.812067 -1.765685 1.819748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354066 0.000000 3 C 2.457458 1.460524 0.000000 4 C 2.849413 2.497908 1.460165 0.000000 5 C 2.429914 2.823510 2.503818 1.459561 0.000000 6 C 1.448577 2.437504 2.861449 2.457200 1.353624 7 H 1.090114 2.136641 3.457602 3.938597 3.392263 8 H 2.134548 1.089600 2.183433 3.472123 3.913008 9 C 3.696542 2.461045 1.374452 2.474594 3.772744 10 C 4.214458 3.761253 2.462749 1.368629 2.455939 11 H 3.433262 3.913715 3.476262 2.182351 1.090372 12 H 2.180851 3.397231 3.948233 3.457157 2.138047 13 S 4.667700 3.762298 2.810675 3.168604 4.261768 14 O 4.866828 4.195930 3.001766 2.655661 3.701906 15 O 4.437155 3.664332 3.252507 3.821841 4.588740 16 H 4.923936 4.218231 2.778740 2.170086 3.457950 17 H 4.862502 4.633557 3.452340 2.151082 2.711041 18 H 4.604313 3.445657 2.162566 2.791247 4.229070 19 H 4.044962 2.698836 2.146876 3.463802 4.642860 6 7 8 9 10 6 C 0.000000 7 H 2.180156 0.000000 8 H 3.438112 2.491012 0.000000 9 C 4.230148 4.593235 2.664240 0.000000 10 C 3.692275 5.303185 4.634237 2.885570 0.000000 11 H 2.134693 4.305254 5.003113 4.643440 2.659057 12 H 1.087812 2.463633 4.306860 5.316003 4.590288 13 S 4.886436 5.551402 4.091768 2.325342 3.114433 14 O 4.660446 5.870352 4.821749 2.870192 2.100855 15 O 4.860845 5.117655 3.824064 3.031675 4.154978 16 H 4.614436 6.007176 4.921707 2.681886 1.084575 17 H 4.053912 5.925310 5.577700 3.951495 1.083301 18 H 4.932170 5.557672 3.705570 1.083740 2.695009 19 H 4.870164 4.762270 2.443647 1.082735 3.966866 11 12 13 14 15 11 H 0.000000 12 H 2.495507 0.000000 13 S 4.879760 5.858456 0.000000 14 O 4.037546 5.573807 1.452056 0.000000 15 O 5.302921 5.730753 1.425938 2.613120 0.000000 16 H 3.720892 5.570274 3.049993 2.159183 4.316934 17 H 2.462695 4.776484 3.809755 2.527501 4.808813 18 H 4.934388 6.013985 2.545894 2.776288 3.624734 19 H 5.588907 5.929505 2.796214 3.706009 3.172034 16 17 18 19 16 H 0.000000 17 H 1.811539 0.000000 18 H 2.098320 3.720148 0.000000 19 H 3.713222 5.028415 1.800998 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 2.516013 -1.170539 -0.231530 2 6 0 1.428141 -1.402126 0.540736 3 6 0 0.489710 -0.335769 0.880384 4 6 0 0.762436 0.998080 0.352607 5 6 0 1.935537 1.173949 -0.497819 6 6 0 2.778690 0.149689 -0.766671 7 1 0 3.220304 -1.965540 -0.477082 8 1 0 1.215354 -2.394297 0.937656 9 6 0 -0.678560 -0.621805 1.545551 10 6 0 -0.130188 2.021088 0.525299 11 1 0 2.109383 2.172339 -0.900193 12 1 0 3.661742 0.280396 -1.388337 13 16 0 -2.065420 -0.279153 -0.289232 14 8 0 -1.765815 1.132660 -0.448873 15 8 0 -1.817953 -1.381522 -1.159199 16 1 0 -0.887063 2.040835 1.301864 17 1 0 -0.059178 2.949088 -0.029060 18 1 0 -1.244656 0.127725 2.086136 19 1 0 -0.909713 -1.628601 1.869968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579185 0.8108130 0.6889248 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 341.0751386378 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000556 -0.000056 0.000514 Ang= 0.09 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) = -0.540843927843E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 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 0.000007185 0.000011459 -0.000010654 2 6 -0.000014246 -0.000000908 0.000004004 3 6 0.000013264 -0.000007446 -0.000040561 4 6 0.000039077 -0.000019648 0.000044187 5 6 -0.000016908 0.000011118 0.000005169 6 6 0.000005350 -0.000016528 0.000004602 7 1 -0.000000789 -0.000000031 -0.000000846 8 1 0.000002499 0.000001391 0.000003980 9 6 -0.000055191 0.000026308 -0.000041191 10 6 -0.000116048 -0.000031394 -0.000069743 11 1 -0.000000805 -0.000000615 -0.000001418 12 1 0.000000955 0.000000434 0.000001155 13 16 0.000067984 -0.000042169 0.000063284 14 8 0.000043422 0.000060391 0.000050914 15 8 0.000006399 0.000005577 0.000014055 16 1 0.000028677 0.000007989 0.000021897 17 1 0.000007183 -0.000010749 -0.000009633 18 1 -0.000006843 -0.000008772 -0.000021124 19 1 -0.000011167 0.000013595 -0.000018074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116048 RMS 0.000030617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000318568 RMS 0.000063864 Search for a saddle point. Step number 6 out of a maximum of 96 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 --- -0.09973 0.00395 0.00900 0.01013 0.01145 Eigenvalues --- 0.01552 0.01947 0.02090 0.02276 0.02376 Eigenvalues --- 0.02720 0.02773 0.03030 0.03251 0.04736 Eigenvalues --- 0.05209 0.06691 0.07423 0.07910 0.09379 Eigenvalues --- 0.10247 0.10834 0.10901 0.10958 0.11186 Eigenvalues --- 0.11289 0.14560 0.14920 0.15088 0.16611 Eigenvalues --- 0.19784 0.21016 0.25873 0.26284 0.26362 Eigenvalues --- 0.26786 0.27439 0.27509 0.27940 0.28087 Eigenvalues --- 0.31455 0.40701 0.41584 0.43927 0.46621 Eigenvalues --- 0.50375 0.62721 0.62929 0.65756 0.70125 Eigenvalues --- 0.82719 Eigenvectors required to have negative eigenvalues: R15 R18 R7 D19 A29 1 -0.72298 0.25964 0.19168 -0.18722 -0.16937 D26 D17 D25 R9 A26 1 0.16540 -0.15943 0.15749 0.15585 0.15375 RFO step: Lambda0=9.893852327D-07 Lambda=-7.96791526D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078271 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55881 0.00002 0.00000 -0.00008 -0.00008 2.55874 R2 2.73741 0.00000 0.00000 0.00011 0.00011 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75999 -0.00001 0.00000 0.00011 0.00011 2.76010 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75931 -0.00007 0.00000 0.00026 0.00026 2.75957 R7 2.59734 0.00001 0.00000 -0.00025 -0.00025 2.59708 R8 2.75817 -0.00002 0.00000 0.00020 0.00020 2.75837 R9 2.58633 -0.00002 0.00000 -0.00034 -0.00034 2.58600 R10 2.55798 0.00002 0.00000 -0.00009 -0.00009 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04797 -0.00001 0.00000 -0.00003 -0.00003 2.04795 R14 2.04607 -0.00002 0.00000 -0.00004 -0.00004 2.04604 R15 3.97004 -0.00016 0.00000 0.00267 0.00267 3.97271 R16 2.04955 0.00000 0.00000 -0.00010 -0.00010 2.04944 R17 2.04714 0.00000 0.00000 -0.00005 -0.00005 2.04709 R18 2.74399 0.00003 0.00000 -0.00044 -0.00044 2.74354 R19 2.69463 -0.00001 0.00000 -0.00009 -0.00009 2.69454 A1 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A2 2.12093 0.00000 0.00000 0.00004 0.00004 2.12096 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12231 -0.00002 0.00000 0.00002 0.00002 2.12233 A5 2.11811 0.00001 0.00000 0.00004 0.00004 2.11815 A6 2.04277 0.00001 0.00000 -0.00006 -0.00006 2.04271 A7 2.05205 0.00002 0.00000 0.00002 0.00002 2.05207 A8 2.10220 0.00007 0.00000 0.00001 0.00001 2.10221 A9 2.12209 -0.00009 0.00000 -0.00003 -0.00003 2.12206 A10 2.06099 0.00002 0.00000 -0.00015 -0.00015 2.06084 A11 2.11225 -0.00012 0.00000 0.00027 0.00027 2.11252 A12 2.10325 0.00010 0.00000 -0.00018 -0.00018 2.10307 A13 2.12373 -0.00002 0.00000 0.00005 0.00005 2.12378 A14 2.04147 0.00001 0.00000 -0.00007 -0.00007 2.04140 A15 2.11793 0.00001 0.00000 0.00002 0.00002 2.11795 A16 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A17 2.05763 0.00000 0.00000 -0.00006 -0.00006 2.05758 A18 2.12731 0.00000 0.00000 0.00002 0.00002 2.12732 A19 2.14298 0.00001 0.00000 0.00017 0.00017 2.14314 A20 2.11763 0.00001 0.00000 0.00013 0.00013 2.11776 A21 1.96290 0.00000 0.00000 0.00003 0.00003 1.96293 A22 1.70436 -0.00022 0.00000 -0.00018 -0.00018 1.70418 A23 2.16409 -0.00001 0.00000 0.00003 0.00003 2.16412 A24 2.13293 0.00001 0.00000 -0.00004 -0.00004 2.13288 A25 1.36576 0.00001 0.00000 -0.00026 -0.00026 1.36550 A26 1.74772 0.00019 0.00000 -0.00056 -0.00056 1.74716 A27 1.97855 0.00001 0.00000 0.00015 0.00015 1.97871 A28 2.27677 0.00001 0.00000 0.00025 0.00025 2.27702 A29 2.11862 -0.00032 0.00000 -0.00006 -0.00006 2.11856 D1 -0.01486 -0.00001 0.00000 0.00017 0.00017 -0.01468 D2 3.12820 -0.00002 0.00000 0.00035 0.00035 3.12855 D3 3.13216 0.00000 0.00000 0.00007 0.00007 3.13223 D4 -0.00797 -0.00001 0.00000 0.00024 0.00024 -0.00772 D5 0.00159 0.00001 0.00000 0.00035 0.00035 0.00194 D6 -3.13260 0.00001 0.00000 0.00036 0.00036 -3.13223 D7 3.13796 -0.00001 0.00000 0.00045 0.00045 3.13841 D8 0.00377 0.00000 0.00000 0.00047 0.00047 0.00424 D9 0.00325 -0.00001 0.00000 -0.00097 -0.00097 0.00228 D10 3.02136 -0.00006 0.00000 -0.00101 -0.00101 3.02035 D11 -3.13975 0.00000 0.00000 -0.00114 -0.00114 -3.14089 D12 -0.12164 -0.00005 0.00000 -0.00118 -0.00118 -0.12281 D13 0.02027 0.00003 0.00000 0.00123 0.00123 0.02150 D14 3.03837 0.00000 0.00000 0.00062 0.00062 3.03899 D15 -2.99635 0.00007 0.00000 0.00127 0.00127 -2.99508 D16 0.02175 0.00004 0.00000 0.00065 0.00065 0.02241 D17 2.79712 0.00004 0.00000 0.00057 0.00057 2.79768 D18 0.04742 0.00000 0.00000 -0.00049 -0.00049 0.04692 D19 -0.47300 0.00000 0.00000 0.00053 0.00053 -0.47247 D20 3.06049 -0.00004 0.00000 -0.00053 -0.00053 3.05996 D21 -0.03407 -0.00004 0.00000 -0.00077 -0.00077 -0.03484 D22 3.11824 -0.00002 0.00000 -0.00078 -0.00078 3.11746 D23 -3.05283 0.00001 0.00000 -0.00019 -0.00019 -3.05303 D24 0.09948 0.00002 0.00000 -0.00020 -0.00020 0.09927 D25 -1.03617 0.00018 0.00000 0.00014 0.00014 -1.03603 D26 0.37681 0.00005 0.00000 -0.00030 -0.00030 0.37651 D27 -2.90592 0.00010 0.00000 0.00097 0.00097 -2.90495 D28 1.97895 0.00014 0.00000 -0.00049 -0.00049 1.97846 D29 -2.89126 0.00001 0.00000 -0.00092 -0.00092 -2.89218 D30 0.10920 0.00007 0.00000 0.00035 0.00035 0.10954 D31 0.02335 0.00002 0.00000 -0.00003 -0.00003 0.02332 D32 -3.12595 0.00001 0.00000 -0.00005 -0.00005 -3.12600 D33 -3.12943 0.00000 0.00000 -0.00002 -0.00002 -3.12945 D34 0.00446 0.00000 0.00000 -0.00004 -0.00004 0.00442 D35 0.69896 0.00002 0.00000 -0.00120 -0.00120 0.69776 D36 -1.45211 0.00000 0.00000 -0.00125 -0.00125 -1.45336 D37 2.87666 0.00002 0.00000 -0.00146 -0.00146 2.87520 D38 -1.78300 0.00002 0.00000 0.00103 0.00103 -1.78197 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002654 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy= 9.630140D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564807 -1.062990 -0.293028 2 6 0 1.497987 -1.376255 0.479724 3 6 0 0.514555 -0.369778 0.871090 4 6 0 0.719038 0.995802 0.395840 5 6 0 1.872615 1.260404 -0.458485 6 6 0 2.759283 0.288509 -0.776939 7 1 0 3.302675 -1.813404 -0.577238 8 1 0 1.336559 -2.392323 0.838570 9 6 0 -0.631728 -0.737057 1.534332 10 6 0 -0.217748 1.968145 0.618636 11 1 0 1.994970 2.281143 -0.821851 12 1 0 3.627843 0.485290 -1.401619 13 16 0 -2.053487 -0.386097 -0.272361 14 8 0 -1.822478 1.043474 -0.376029 15 8 0 -1.764068 -1.439110 -1.189184 16 1 0 -0.965996 1.921100 1.402277 17 1 0 -0.196452 2.919710 0.101377 18 1 0 -1.226647 -0.037481 2.109769 19 1 0 -0.812504 -1.765921 1.818997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457488 1.460583 0.000000 4 C 2.849566 2.498090 1.460303 0.000000 5 C 2.429951 2.823570 2.503915 1.459666 0.000000 6 C 1.448633 2.437520 2.861493 2.457289 1.353578 7 H 1.090113 2.136625 3.457647 3.938744 3.392266 8 H 2.134534 1.089599 2.183446 3.472281 3.913071 9 C 3.696392 2.460987 1.374318 2.474578 3.772652 10 C 4.214442 3.761390 2.462902 1.368451 2.455749 11 H 3.433306 3.913776 3.476357 2.182401 1.090373 12 H 2.180870 3.397218 3.948279 3.457257 2.138020 13 S 4.667682 3.762847 2.811154 3.169075 4.261442 14 O 4.867479 4.196772 3.002384 2.656569 3.702374 15 O 4.436633 3.664725 3.252741 3.821899 4.587674 16 H 4.923964 4.218396 2.778905 2.169892 3.457842 17 H 4.862305 4.633529 3.452350 2.150873 2.710679 18 H 4.604370 3.445721 2.162529 2.791222 4.229167 19 H 4.044872 2.698863 2.146818 3.463829 4.642782 6 7 8 9 10 6 C 0.000000 7 H 2.180182 0.000000 8 H 3.438150 2.491039 0.000000 9 C 4.229978 4.593123 2.664234 0.000000 10 C 3.692089 5.303170 4.634428 2.885827 0.000000 11 H 2.134662 4.305258 5.003178 4.643347 2.658776 12 H 1.087817 2.463602 4.306866 5.315815 4.590082 13 S 4.885944 5.551453 4.092863 2.325664 3.115489 14 O 4.660819 5.871068 4.822807 2.870132 2.102269 15 O 4.859559 5.117270 3.825478 3.031932 4.155563 16 H 4.614330 6.007209 4.921905 2.682345 1.084519 17 H 4.053521 5.925098 5.577749 3.951553 1.083276 18 H 4.932239 5.557757 3.705571 1.083726 2.695161 19 H 4.870033 4.762236 2.443785 1.082717 3.967096 11 12 13 14 15 11 H 0.000000 12 H 2.495494 0.000000 13 S 4.879151 5.857649 0.000000 14 O 4.037758 5.573994 1.451821 0.000000 15 O 5.301469 5.728974 1.425891 2.613016 0.000000 16 H 3.720712 5.570165 3.051263 2.160130 4.317823 17 H 2.462204 4.776048 3.810068 2.528269 4.808563 18 H 4.934494 6.014084 2.545534 2.775369 3.624427 19 H 5.588802 5.929334 2.796021 3.705521 3.171976 16 17 18 19 16 H 0.000000 17 H 1.811563 0.000000 18 H 2.098696 3.720204 0.000000 19 H 3.713670 5.028407 1.800991 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 2.516097 -1.170345 -0.231342 2 6 0 1.428717 -1.401780 0.541592 3 6 0 0.489931 -0.335533 0.880856 4 6 0 0.762492 0.998426 0.352890 5 6 0 1.935003 1.173916 -0.498606 6 6 0 2.778084 0.149668 -0.767500 7 1 0 3.220603 -1.965227 -0.476660 8 1 0 1.216596 -2.393676 0.939553 9 6 0 -0.678345 -0.621686 1.545685 10 6 0 -0.129749 2.021520 0.525636 11 1 0 2.108354 2.172101 -0.901707 12 1 0 3.660614 0.280123 -1.389968 13 16 0 -2.065432 -0.279580 -0.289434 14 8 0 -1.766797 1.132268 -0.448449 15 8 0 -1.817213 -1.381634 -1.159507 16 1 0 -0.886556 2.041456 1.302184 17 1 0 -0.059164 2.949037 -0.029537 18 1 0 -1.245123 0.127775 2.085623 19 1 0 -0.909707 -1.628500 1.869836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575040 0.8107625 0.6889546 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 341.0672102871 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000032 -0.000069 Ang= 0.01 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) = -0.540819745430E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9998 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 0.000014567 0.000016024 -0.000006104 2 6 -0.000016078 0.000007836 0.000010561 3 6 0.000021100 0.000016736 -0.000033038 4 6 0.000067713 -0.000066512 -0.000030994 5 6 -0.000016022 0.000009581 0.000025796 6 6 0.000005437 -0.000025109 -0.000003221 7 1 -0.000001542 -0.000000216 -0.000002262 8 1 -0.000003405 -0.000000945 -0.000005647 9 6 -0.000031407 0.000003872 0.000018026 10 6 -0.000098804 -0.000006215 -0.000048552 11 1 0.000001676 0.000000421 0.000002350 12 1 0.000001234 0.000000436 0.000002388 13 16 0.000026822 -0.000075213 0.000023430 14 8 0.000015667 0.000092719 0.000018427 15 8 0.000000948 -0.000001862 0.000003615 16 1 -0.000000280 0.000003526 0.000015121 17 1 0.000015216 0.000020457 0.000018588 18 1 -0.000003917 0.000002147 -0.000009818 19 1 0.000001075 0.000002317 0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098804 RMS 0.000028237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129366 RMS 0.000026235 Search for a saddle point. Step number 7 out of a maximum of 96 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 --- -0.05900 0.00455 0.00586 0.00897 0.01120 Eigenvalues --- 0.01408 0.01942 0.02008 0.02270 0.02357 Eigenvalues --- 0.02738 0.02799 0.03027 0.03254 0.04717 Eigenvalues --- 0.05206 0.06665 0.07288 0.07897 0.09361 Eigenvalues --- 0.10243 0.10830 0.10898 0.10956 0.11182 Eigenvalues --- 0.11289 0.14508 0.14918 0.15076 0.16607 Eigenvalues --- 0.19436 0.21006 0.25873 0.26284 0.26363 Eigenvalues --- 0.26785 0.27438 0.27510 0.27937 0.28087 Eigenvalues --- 0.31479 0.40702 0.41577 0.43934 0.46660 Eigenvalues --- 0.50381 0.62826 0.62930 0.65805 0.70141 Eigenvalues --- 0.83123 Eigenvectors required to have negative eigenvalues: R15 R18 D26 D19 D17 1 -0.75500 0.22832 0.20248 -0.20129 -0.17355 R7 A28 D25 D29 R9 1 0.17341 -0.15237 0.15228 0.14903 0.13444 RFO step: Lambda0=3.001990630D-07 Lambda=-6.08284541D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146621 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00003 0.00003 2.55877 R2 2.73752 -0.00001 0.00000 -0.00003 -0.00003 2.73749 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76010 -0.00001 0.00000 -0.00006 -0.00006 2.76004 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75957 -0.00004 0.00000 0.00002 0.00002 2.75960 R7 2.59708 0.00003 0.00000 -0.00001 -0.00001 2.59708 R8 2.75837 -0.00002 0.00000 -0.00006 -0.00006 2.75831 R9 2.58600 0.00006 0.00000 0.00007 0.00007 2.58606 R10 2.55789 0.00002 0.00000 0.00004 0.00004 2.55793 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 0.00002 0.00002 2.04796 R14 2.04604 0.00000 0.00000 -0.00006 -0.00006 2.04598 R15 3.97271 -0.00006 0.00000 0.00253 0.00253 3.97524 R16 2.04944 0.00001 0.00000 0.00007 0.00007 2.04952 R17 2.04709 0.00001 0.00000 0.00001 0.00001 2.04710 R18 2.74354 0.00007 0.00000 0.00028 0.00028 2.74383 R19 2.69454 0.00000 0.00000 0.00001 0.00001 2.69456 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 -0.00003 -0.00003 2.12229 A5 2.11815 0.00000 0.00000 0.00001 0.00001 2.11816 A6 2.04271 0.00000 0.00000 0.00002 0.00002 2.04273 A7 2.05207 0.00000 0.00000 0.00004 0.00004 2.05210 A8 2.10221 0.00003 0.00000 0.00012 0.00012 2.10233 A9 2.12206 -0.00003 0.00000 -0.00006 -0.00006 2.12199 A10 2.06084 0.00002 0.00000 0.00001 0.00001 2.06085 A11 2.11252 -0.00007 0.00000 -0.00009 -0.00009 2.11242 A12 2.10307 0.00005 0.00000 0.00011 0.00011 2.10318 A13 2.12378 -0.00001 0.00000 -0.00002 -0.00002 2.12376 A14 2.04140 0.00001 0.00000 0.00002 0.00002 2.04142 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11795 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12731 A19 2.14314 0.00000 0.00000 0.00008 0.00008 2.14322 A20 2.11776 0.00000 0.00000 0.00020 0.00020 2.11796 A21 1.96293 0.00000 0.00000 0.00027 0.00027 1.96320 A22 1.70418 -0.00007 0.00000 0.00017 0.00017 1.70435 A23 2.16412 -0.00001 0.00000 0.00014 0.00014 2.16426 A24 2.13288 0.00001 0.00000 -0.00001 -0.00001 2.13288 A25 1.36550 0.00001 0.00000 -0.00179 -0.00179 1.36372 A26 1.74716 0.00007 0.00000 0.00212 0.00212 1.74928 A27 1.97871 0.00000 0.00000 -0.00021 -0.00021 1.97850 A28 2.27702 0.00001 0.00000 0.00000 0.00000 2.27702 A29 2.11856 -0.00013 0.00000 -0.00082 -0.00082 2.11774 D1 -0.01468 0.00000 0.00000 0.00023 0.00023 -0.01445 D2 3.12855 -0.00001 0.00000 0.00022 0.00022 3.12877 D3 3.13223 0.00000 0.00000 0.00027 0.00027 3.13250 D4 -0.00772 0.00000 0.00000 0.00025 0.00025 -0.00747 D5 0.00194 0.00000 0.00000 -0.00050 -0.00050 0.00145 D6 -3.13223 0.00000 0.00000 -0.00058 -0.00058 -3.13281 D7 3.13841 0.00000 0.00000 -0.00053 -0.00053 3.13789 D8 0.00424 0.00000 0.00000 -0.00061 -0.00061 0.00363 D9 0.00228 0.00000 0.00000 0.00053 0.00053 0.00282 D10 3.02035 0.00000 0.00000 0.00137 0.00137 3.02172 D11 -3.14089 0.00001 0.00000 0.00055 0.00055 -3.14034 D12 -0.12281 0.00000 0.00000 0.00138 0.00138 -0.12143 D13 0.02150 0.00000 0.00000 -0.00103 -0.00103 0.02047 D14 3.03899 0.00000 0.00000 -0.00076 -0.00076 3.03823 D15 -2.99508 0.00000 0.00000 -0.00189 -0.00189 -2.99697 D16 0.02241 0.00000 0.00000 -0.00162 -0.00162 0.02079 D17 2.79768 0.00001 0.00000 0.00232 0.00232 2.80000 D18 0.04692 0.00000 0.00000 0.00052 0.00052 0.04745 D19 -0.47247 0.00001 0.00000 0.00319 0.00319 -0.46927 D20 3.05996 0.00000 0.00000 0.00140 0.00140 3.06136 D21 -0.03484 0.00000 0.00000 0.00081 0.00081 -0.03403 D22 3.11746 0.00000 0.00000 0.00081 0.00081 3.11827 D23 -3.05303 0.00000 0.00000 0.00056 0.00056 -3.05247 D24 0.09927 0.00001 0.00000 0.00056 0.00056 0.09983 D25 -1.03603 0.00005 0.00000 0.00131 0.00131 -1.03473 D26 0.37651 0.00001 0.00000 -0.00073 -0.00073 0.37578 D27 -2.90495 0.00001 0.00000 -0.00141 -0.00141 -2.90637 D28 1.97846 0.00005 0.00000 0.00157 0.00157 1.98004 D29 -2.89218 0.00001 0.00000 -0.00047 -0.00047 -2.89265 D30 0.10954 0.00000 0.00000 -0.00115 -0.00115 0.10840 D31 0.02332 0.00000 0.00000 -0.00005 -0.00005 0.02327 D32 -3.12600 0.00000 0.00000 0.00004 0.00004 -3.12596 D33 -3.12945 0.00000 0.00000 -0.00004 -0.00004 -3.12949 D34 0.00442 0.00000 0.00000 0.00004 0.00004 0.00446 D35 0.69776 -0.00001 0.00000 -0.00215 -0.00215 0.69561 D36 -1.45336 -0.00001 0.00000 -0.00222 -0.00222 -1.45558 D37 2.87520 0.00001 0.00000 -0.00149 -0.00149 2.87371 D38 -1.78197 0.00001 0.00000 0.00252 0.00252 -1.77944 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006644 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-1.540350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564088 -1.063197 -0.293870 2 6 0 1.497099 -1.376393 0.478707 3 6 0 0.514209 -0.369649 0.870626 4 6 0 0.718994 0.995979 0.395605 5 6 0 1.873053 1.260649 -0.457996 6 6 0 2.759396 0.288530 -0.776752 7 1 0 3.301452 -1.813866 -0.578717 8 1 0 1.335153 -2.392591 0.836953 9 6 0 -0.631555 -0.736354 1.535073 10 6 0 -0.217868 1.968330 0.618261 11 1 0 1.996070 2.281588 -0.820572 12 1 0 3.628354 0.485348 -1.400873 13 16 0 -2.052646 -0.387855 -0.271900 14 8 0 -1.824254 1.042307 -0.375304 15 8 0 -1.760552 -1.440250 -1.188595 16 1 0 -0.966865 1.921003 1.401222 17 1 0 -0.195642 2.920474 0.102101 18 1 0 -1.226962 -0.036001 2.109075 19 1 0 -0.812299 -1.764888 1.820832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354043 0.000000 3 C 2.457451 1.460550 0.000000 4 C 2.849553 2.498100 1.460315 0.000000 5 C 2.429965 2.823605 2.503910 1.459636 0.000000 6 C 1.448615 2.437527 2.861454 2.457264 1.353597 7 H 1.090113 2.136637 3.457612 3.938733 3.392277 8 H 2.134556 1.089599 2.183433 3.472297 3.913106 9 C 3.696484 2.461042 1.374313 2.474540 3.772719 10 C 4.214430 3.761350 2.462878 1.368485 2.455828 11 H 3.433315 3.913812 3.476366 2.182384 1.090372 12 H 2.180850 3.397226 3.948243 3.457232 2.138034 13 S 4.665920 3.760494 2.809705 3.168998 4.261844 14 O 4.867990 4.196526 3.002394 2.657923 3.704671 15 O 4.432292 3.660091 3.249786 3.820085 4.586035 16 H 4.924065 4.218409 2.778885 2.170036 3.458019 17 H 4.862359 4.633602 3.452452 2.150903 2.710761 18 H 4.604491 3.446050 2.162580 2.790646 4.228623 19 H 4.045284 2.699176 2.146906 3.463887 4.643064 6 7 8 9 10 6 C 0.000000 7 H 2.180163 0.000000 8 H 3.438157 2.491060 0.000000 9 C 4.230067 4.593221 2.664288 0.000000 10 C 3.692139 5.303147 4.634364 2.885654 0.000000 11 H 2.134682 4.305259 5.003214 4.643431 2.658927 12 H 1.087819 2.463572 4.306874 5.315934 4.590159 13 S 4.885501 5.549235 4.089707 2.325104 3.116152 14 O 4.662530 5.871283 4.821819 2.869792 2.103607 15 O 4.856771 5.112282 3.820103 3.031249 4.154878 16 H 4.614495 6.007324 4.921868 2.681772 1.084558 17 H 4.053610 5.925128 5.577813 3.951686 1.083279 18 H 4.931974 5.558018 3.706244 1.083736 2.694094 19 H 4.870418 4.762687 2.444091 1.082685 3.966918 11 12 13 14 15 11 H 0.000000 12 H 2.495512 0.000000 13 S 4.880478 5.857544 0.000000 14 O 4.040910 5.576103 1.451971 0.000000 15 O 5.300917 5.726543 1.425897 2.613157 0.000000 16 H 3.720937 5.570357 3.051079 2.159459 4.316840 17 H 2.462336 4.776160 3.812267 2.531364 4.809444 18 H 4.933760 6.013786 2.544523 2.773381 3.623708 19 H 5.589089 5.929784 2.795391 3.705052 3.171943 16 17 18 19 16 H 0.000000 17 H 1.811475 0.000000 18 H 2.097277 3.719181 0.000000 19 H 3.712917 5.028609 1.801133 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 2.514927 -1.171096 -0.230326 2 6 0 1.426986 -1.401516 0.542152 3 6 0 0.488939 -0.334447 0.880734 4 6 0 0.762441 0.999057 0.352070 5 6 0 1.935842 1.173591 -0.498346 6 6 0 2.778382 0.148648 -0.766381 7 1 0 3.218778 -1.966646 -0.475359 8 1 0 1.213871 -2.393164 0.940200 9 6 0 -0.679170 -0.619115 1.546484 10 6 0 -0.129627 2.022570 0.523498 11 1 0 2.110337 2.171606 -0.901367 12 1 0 3.661608 0.278380 -1.388018 13 16 0 -2.064827 -0.280511 -0.289656 14 8 0 -1.768272 1.131842 -0.449440 15 8 0 -1.813888 -1.382827 -1.158628 16 1 0 -0.887508 2.043076 1.299037 17 1 0 -0.057573 2.950210 -0.031286 18 1 0 -1.246378 0.131684 2.084125 19 1 0 -0.910946 -1.625228 1.872405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573832 0.8111652 0.6891237 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 341.0803039143 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000454 0.000179 0.000004 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540796629139E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 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 -0.000012510 -0.000015960 0.000013056 2 6 0.000024203 -0.000001632 0.000005279 3 6 0.000023062 0.000010246 0.000092969 4 6 -0.000088525 0.000044886 -0.000034803 5 6 0.000027359 -0.000005274 -0.000007427 6 6 -0.000010393 0.000025500 -0.000002227 7 1 0.000000711 -0.000001083 0.000002503 8 1 -0.000004857 -0.000003417 -0.000009819 9 6 -0.000014694 -0.000002859 -0.000072731 10 6 0.000056375 -0.000023295 0.000032060 11 1 0.000000186 -0.000000478 -0.000001593 12 1 -0.000001004 0.000001091 -0.000001217 13 16 -0.000042862 0.000105886 -0.000036375 14 8 0.000016273 -0.000101241 -0.000015707 15 8 -0.000010363 -0.000000628 -0.000020574 16 1 0.000009075 -0.000005445 -0.000004989 17 1 -0.000017231 -0.000013899 -0.000018318 18 1 0.000036157 -0.000005497 0.000065558 19 1 0.000009037 -0.000006902 0.000014354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105886 RMS 0.000034064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000269622 RMS 0.000049792 Search for a saddle point. Step number 8 out of a maximum of 96 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 --- -0.09833 0.00544 0.00754 0.00921 0.01133 Eigenvalues --- 0.01548 0.01967 0.02199 0.02271 0.02374 Eigenvalues --- 0.02723 0.02798 0.03029 0.03293 0.04725 Eigenvalues --- 0.05241 0.06680 0.07380 0.08014 0.09381 Eigenvalues --- 0.10249 0.10797 0.10841 0.10951 0.11178 Eigenvalues --- 0.11289 0.14550 0.14921 0.15114 0.16609 Eigenvalues --- 0.20674 0.21668 0.25879 0.26284 0.26363 Eigenvalues --- 0.26790 0.27437 0.27520 0.27963 0.28087 Eigenvalues --- 0.31456 0.40779 0.41579 0.43960 0.46764 Eigenvalues --- 0.50355 0.62929 0.63009 0.65946 0.70184 Eigenvalues --- 0.83885 Eigenvectors required to have negative eigenvalues: R15 R18 D26 D19 R7 1 -0.76020 0.24364 0.19885 -0.19500 0.17613 D17 A29 D29 R9 R6 1 -0.16152 -0.15680 0.15410 0.14658 -0.13679 RFO step: Lambda0=3.355028811D-07 Lambda=-9.33987436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093901 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 -0.00002 0.00000 -0.00002 -0.00002 2.55874 R2 2.73749 0.00001 0.00000 0.00003 0.00003 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76004 0.00001 0.00000 0.00005 0.00005 2.76009 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 0.00004 0.00000 -0.00001 -0.00001 2.75958 R7 2.59708 -0.00002 0.00000 -0.00001 -0.00001 2.59707 R8 2.75831 0.00002 0.00000 0.00003 0.00003 2.75834 R9 2.58606 -0.00005 0.00000 -0.00005 -0.00005 2.58601 R10 2.55793 -0.00002 0.00000 -0.00003 -0.00003 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00001 0.00000 -0.00001 -0.00001 2.04795 R14 2.04598 0.00001 0.00000 0.00005 0.00005 2.04603 R15 3.97524 0.00006 0.00000 -0.00146 -0.00146 3.97378 R16 2.04952 -0.00001 0.00000 -0.00004 -0.00004 2.04948 R17 2.04710 0.00000 0.00000 0.00001 0.00001 2.04711 R18 2.74383 -0.00010 0.00000 -0.00024 -0.00024 2.74358 R19 2.69456 0.00001 0.00000 -0.00002 -0.00002 2.69454 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12229 0.00001 0.00000 0.00003 0.00003 2.12232 A5 2.11816 -0.00001 0.00000 -0.00002 -0.00002 2.11814 A6 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04272 A7 2.05210 -0.00001 0.00000 -0.00005 -0.00005 2.05205 A8 2.10233 -0.00004 0.00000 -0.00010 -0.00010 2.10224 A9 2.12199 0.00005 0.00000 0.00008 0.00008 2.12207 A10 2.06085 -0.00001 0.00000 0.00003 0.00003 2.06088 A11 2.11242 0.00009 0.00000 0.00003 0.00003 2.11245 A12 2.10318 -0.00007 0.00000 -0.00002 -0.00002 2.10316 A13 2.12376 0.00001 0.00000 0.00000 0.00000 2.12376 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11795 -0.00001 0.00000 0.00000 0.00000 2.11795 A16 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A17 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 A18 2.12731 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14322 -0.00001 0.00000 -0.00009 -0.00010 2.14313 A20 2.11796 -0.00001 0.00000 -0.00014 -0.00014 2.11782 A21 1.96320 0.00000 0.00000 -0.00022 -0.00023 1.96297 A22 1.70435 0.00017 0.00000 -0.00005 -0.00005 1.70430 A23 2.16426 0.00000 0.00000 -0.00010 -0.00010 2.16416 A24 2.13288 -0.00001 0.00000 0.00000 0.00000 2.13288 A25 1.36372 0.00000 0.00000 0.00090 0.00090 1.36461 A26 1.74928 -0.00016 0.00000 -0.00106 -0.00106 1.74822 A27 1.97850 0.00001 0.00000 0.00012 0.00012 1.97862 A28 2.27702 -0.00002 0.00000 0.00004 0.00004 2.27706 A29 2.11774 0.00027 0.00000 0.00055 0.00055 2.11828 D1 -0.01445 0.00001 0.00000 -0.00029 -0.00029 -0.01474 D2 3.12877 0.00001 0.00000 -0.00043 -0.00043 3.12834 D3 3.13250 0.00000 0.00000 -0.00023 -0.00023 3.13227 D4 -0.00747 0.00000 0.00000 -0.00037 -0.00037 -0.00784 D5 0.00145 -0.00001 0.00000 0.00003 0.00003 0.00147 D6 -3.13281 -0.00001 0.00000 0.00007 0.00007 -3.13274 D7 3.13789 0.00000 0.00000 -0.00003 -0.00003 3.13785 D8 0.00363 0.00000 0.00000 0.00001 0.00001 0.00364 D9 0.00282 0.00001 0.00000 0.00041 0.00041 0.00323 D10 3.02172 0.00003 0.00000 -0.00018 -0.00018 3.02154 D11 -3.14034 0.00001 0.00000 0.00055 0.00055 -3.13979 D12 -0.12143 0.00002 0.00000 -0.00004 -0.00004 -0.12147 D13 0.02047 -0.00003 0.00000 -0.00027 -0.00027 0.02020 D14 3.03823 -0.00001 0.00000 0.00009 0.00009 3.03831 D15 -2.99697 -0.00004 0.00000 0.00034 0.00034 -2.99663 D16 0.02079 -0.00002 0.00000 0.00070 0.00070 0.02148 D17 2.80000 -0.00007 0.00000 -0.00167 -0.00167 2.79833 D18 0.04745 0.00001 0.00000 -0.00015 -0.00015 0.04730 D19 -0.46927 -0.00006 0.00000 -0.00230 -0.00230 -0.47157 D20 3.06136 0.00002 0.00000 -0.00077 -0.00077 3.06059 D21 -0.03403 0.00003 0.00000 0.00003 0.00003 -0.03400 D22 3.11827 0.00002 0.00000 0.00004 0.00004 3.11831 D23 -3.05247 -0.00001 0.00000 -0.00033 -0.00033 -3.05280 D24 0.09983 -0.00002 0.00000 -0.00032 -0.00032 0.09951 D25 -1.03473 -0.00013 0.00000 -0.00076 -0.00076 -1.03549 D26 0.37578 -0.00001 0.00000 0.00029 0.00029 0.37606 D27 -2.90637 -0.00005 0.00000 0.00057 0.00057 -2.90580 D28 1.98004 -0.00011 0.00000 -0.00039 -0.00039 1.97965 D29 -2.89265 0.00001 0.00000 0.00066 0.00066 -2.89199 D30 0.10840 -0.00003 0.00000 0.00094 0.00094 0.10934 D31 0.02327 -0.00001 0.00000 0.00010 0.00010 0.02337 D32 -3.12596 -0.00001 0.00000 0.00006 0.00006 -3.12590 D33 -3.12949 0.00000 0.00000 0.00009 0.00009 -3.12941 D34 0.00446 0.00000 0.00000 0.00005 0.00005 0.00451 D35 0.69561 -0.00002 0.00000 0.00173 0.00173 0.69734 D36 -1.45558 0.00001 0.00000 0.00180 0.00180 -1.45378 D37 2.87371 -0.00002 0.00000 0.00141 0.00141 2.87512 D38 -1.77944 -0.00004 0.00000 -0.00217 -0.00217 -1.78161 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006231 0.001800 NO RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-2.992411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564575 -1.063023 -0.293450 2 6 0 1.497482 -1.376328 0.478915 3 6 0 0.514432 -0.369676 0.870770 4 6 0 0.718967 0.995873 0.395437 5 6 0 1.873087 1.260648 -0.458072 6 6 0 2.759702 0.288687 -0.776500 7 1 0 3.302138 -1.813588 -0.578053 8 1 0 1.335478 -2.392598 0.836939 9 6 0 -0.631471 -0.736679 1.534804 10 6 0 -0.217927 1.968166 0.618050 11 1 0 1.995909 2.281542 -0.820837 12 1 0 3.628725 0.485594 -1.400499 13 16 0 -2.053610 -0.386917 -0.271906 14 8 0 -1.823333 1.042760 -0.376031 15 8 0 -1.763849 -1.440087 -1.188435 16 1 0 -0.966562 1.920965 1.401337 17 1 0 -0.196185 2.920006 0.101301 18 1 0 -1.226225 -0.036788 2.110033 19 1 0 -0.812109 -1.765394 1.820073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457483 1.460577 0.000000 4 C 2.849541 2.498078 1.460308 0.000000 5 C 2.429959 2.823590 2.503941 1.459650 0.000000 6 C 1.448631 2.437528 2.861499 2.457265 1.353584 7 H 1.090113 2.136624 3.457640 3.938722 3.392272 8 H 2.134532 1.089601 2.183454 3.472282 3.913090 9 C 3.696447 2.460994 1.374309 2.474586 3.772755 10 C 4.214411 3.761334 2.462869 1.368459 2.455802 11 H 3.433312 3.913796 3.476387 2.182395 1.090371 12 H 2.180868 3.397226 3.948286 3.457233 2.138023 13 S 4.667463 3.762037 2.810844 3.169327 4.262402 14 O 4.867739 4.196514 3.002438 2.657188 3.703746 15 O 4.436038 3.663387 3.252179 3.821900 4.588540 16 H 4.923963 4.218354 2.778827 2.169939 3.457894 17 H 4.862319 4.633529 3.452400 2.150885 2.710767 18 H 4.604352 3.445794 2.162516 2.791057 4.228976 19 H 4.045034 2.698942 2.146839 3.463867 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438152 2.491025 0.000000 9 C 4.230077 4.593166 2.664202 0.000000 10 C 3.692113 5.303130 4.634355 2.885766 0.000000 11 H 2.134670 4.305261 5.003196 4.643471 2.658885 12 H 1.087818 2.463597 4.306866 5.315940 4.590130 13 S 4.886617 5.550960 4.091236 2.325729 3.115793 14 O 4.661889 5.871115 4.821936 2.870232 2.102832 15 O 4.860130 5.116278 3.822989 3.032011 4.155653 16 H 4.614363 6.007218 4.921865 2.682009 1.084538 17 H 4.053596 5.925091 5.577716 3.951677 1.083282 18 H 4.932101 5.557778 3.705797 1.083729 2.694907 19 H 4.870244 4.762391 2.443782 1.082711 3.967037 11 12 13 14 15 11 H 0.000000 12 H 2.495501 0.000000 13 S 4.880635 5.858662 0.000000 14 O 4.039684 5.575384 1.451841 0.000000 15 O 5.302964 5.730015 1.425887 2.613056 0.000000 16 H 3.720794 5.570210 3.050857 2.159708 4.317320 17 H 2.462367 4.776160 3.811174 2.529725 4.809511 18 H 4.934247 6.013922 2.545739 2.775334 3.624662 19 H 5.589012 5.929590 2.796051 3.705560 3.172184 16 17 18 19 16 H 0.000000 17 H 1.811535 0.000000 18 H 2.098206 3.720029 0.000000 19 H 3.713278 5.028569 1.801013 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 2.515585 -1.171081 -0.231176 2 6 0 1.427732 -1.402009 0.541252 3 6 0 0.489643 -0.335187 0.880608 4 6 0 0.762794 0.998521 0.352298 5 6 0 1.936042 1.173595 -0.498240 6 6 0 2.778758 0.148936 -0.766739 7 1 0 3.219549 -1.966412 -0.476592 8 1 0 1.214634 -2.393949 0.938588 9 6 0 -0.678449 -0.620497 1.546105 10 6 0 -0.129232 2.021908 0.524486 11 1 0 2.110266 2.171786 -0.900944 12 1 0 3.661893 0.279076 -1.388417 13 16 0 -2.065567 -0.279516 -0.289284 14 8 0 -1.767146 1.132314 -0.449045 15 8 0 -1.817258 -1.382017 -1.158760 16 1 0 -0.886545 2.042129 1.300560 17 1 0 -0.057790 2.949547 -0.030386 18 1 0 -1.244875 0.129580 2.085562 19 1 0 -0.910068 -1.626989 1.871050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576237 0.8107434 0.6888458 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 341.0631859867 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000144 0.000103 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825189694E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9998 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 0.000000915 0.000002079 -0.000002540 2 6 -0.000002578 -0.000000031 -0.000000617 3 6 -0.000002756 -0.000002143 -0.000007419 4 6 0.000015028 -0.000003088 0.000006117 5 6 -0.000004413 -0.000001981 -0.000001683 6 6 0.000001880 -0.000002706 0.000001309 7 1 0.000000315 0.000000273 0.000000421 8 1 0.000000848 0.000000680 0.000002022 9 6 -0.000000780 0.000001102 0.000002783 10 6 -0.000018781 -0.000004691 -0.000008523 11 1 -0.000000353 -0.000000117 -0.000000405 12 1 -0.000000158 -0.000000207 -0.000000219 13 16 0.000009528 -0.000014571 0.000009831 14 8 0.000007552 0.000023057 0.000002579 15 8 0.000000204 0.000000086 0.000002375 16 1 0.000000988 0.000001096 0.000002922 17 1 -0.000001767 0.000000743 0.000001212 18 1 -0.000003443 -0.000000601 -0.000006643 19 1 -0.000002230 0.000001020 -0.000003522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023057 RMS 0.000005852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047447 RMS 0.000008214 Search for a saddle point. Step number 9 out of a maximum of 96 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 --- -0.07710 0.00578 0.00614 0.00917 0.01131 Eigenvalues --- 0.01602 0.01966 0.02255 0.02290 0.02388 Eigenvalues --- 0.02757 0.02810 0.03030 0.03300 0.04735 Eigenvalues --- 0.05248 0.06681 0.07378 0.08033 0.09389 Eigenvalues --- 0.10252 0.10762 0.10839 0.10951 0.11178 Eigenvalues --- 0.11289 0.14544 0.14922 0.15120 0.16609 Eigenvalues --- 0.20721 0.22162 0.25884 0.26284 0.26364 Eigenvalues --- 0.26793 0.27437 0.27523 0.27983 0.28087 Eigenvalues --- 0.31459 0.40821 0.41583 0.43972 0.46810 Eigenvalues --- 0.50358 0.62929 0.63110 0.66062 0.70210 Eigenvalues --- 0.84373 Eigenvectors required to have negative eigenvalues: R15 D19 R18 D17 D26 1 -0.75675 -0.23935 0.22433 -0.19916 0.19689 R7 D29 R9 A29 R6 1 0.16681 0.15949 0.13630 -0.13151 -0.12960 RFO step: Lambda0=1.834567283D-08 Lambda=-1.75372716D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016010 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 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 0.00000 0.00000 0.00004 0.00004 2.75963 R7 2.59707 0.00000 0.00000 -0.00005 -0.00005 2.59702 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00001 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 R15 3.97378 -0.00002 0.00000 0.00032 0.00032 3.97410 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 2.04711 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.74358 0.00001 0.00000 -0.00003 -0.00003 2.74356 R19 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A10 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06086 A11 2.11245 -0.00001 0.00000 0.00000 0.00000 2.11245 A12 2.10316 0.00001 0.00000 0.00001 0.00001 2.10317 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14313 0.00000 0.00000 0.00005 0.00005 2.14318 A20 2.11782 0.00000 0.00000 0.00004 0.00004 2.11785 A21 1.96297 0.00000 0.00000 0.00002 0.00002 1.96299 A22 1.70430 -0.00002 0.00000 0.00001 0.00001 1.70430 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 2.13288 0.00000 0.00000 0.00004 0.00004 2.13292 A25 1.36461 0.00000 0.00000 -0.00005 -0.00005 1.36456 A26 1.74822 0.00002 0.00000 -0.00002 -0.00002 1.74820 A27 1.97862 0.00000 0.00000 -0.00002 -0.00002 1.97860 A28 2.27706 0.00000 0.00000 0.00007 0.00007 2.27713 A29 2.11828 -0.00005 0.00000 -0.00009 -0.00009 2.11819 D1 -0.01474 0.00000 0.00000 0.00003 0.00003 -0.01471 D2 3.12834 0.00000 0.00000 0.00007 0.00007 3.12840 D3 3.13227 0.00000 0.00000 0.00001 0.00001 3.13228 D4 -0.00784 0.00000 0.00000 0.00005 0.00005 -0.00779 D5 0.00147 0.00000 0.00000 0.00007 0.00007 0.00154 D6 -3.13274 0.00000 0.00000 0.00007 0.00007 -3.13267 D7 3.13785 0.00000 0.00000 0.00009 0.00009 3.13794 D8 0.00364 0.00000 0.00000 0.00009 0.00009 0.00373 D9 0.00323 0.00000 0.00000 -0.00017 -0.00017 0.00306 D10 3.02154 -0.00001 0.00000 -0.00011 -0.00011 3.02143 D11 -3.13979 0.00000 0.00000 -0.00021 -0.00021 -3.14000 D12 -0.12147 -0.00001 0.00000 -0.00015 -0.00015 -0.12162 D13 0.02020 0.00001 0.00000 0.00021 0.00021 0.02041 D14 3.03831 0.00000 0.00000 0.00011 0.00011 3.03842 D15 -2.99663 0.00001 0.00000 0.00015 0.00015 -2.99648 D16 0.02148 0.00001 0.00000 0.00005 0.00005 0.02153 D17 2.79833 0.00001 0.00000 0.00026 0.00026 2.79859 D18 0.04730 0.00000 0.00000 -0.00011 -0.00011 0.04719 D19 -0.47157 0.00000 0.00000 0.00032 0.00032 -0.47125 D20 3.06059 -0.00001 0.00000 -0.00005 -0.00005 3.06054 D21 -0.03400 -0.00001 0.00000 -0.00012 -0.00012 -0.03412 D22 3.11831 0.00000 0.00000 -0.00013 -0.00013 3.11818 D23 -3.05280 0.00000 0.00000 -0.00002 -0.00002 -3.05282 D24 0.09951 0.00000 0.00000 -0.00002 -0.00002 0.09949 D25 -1.03549 0.00002 0.00000 -0.00007 -0.00007 -1.03556 D26 0.37606 0.00000 0.00000 -0.00013 -0.00013 0.37593 D27 -2.90580 0.00001 0.00000 -0.00007 -0.00007 -2.90586 D28 1.97965 0.00001 0.00000 -0.00018 -0.00018 1.97946 D29 -2.89199 0.00000 0.00000 -0.00024 -0.00024 -2.89223 D30 0.10934 0.00001 0.00000 -0.00018 -0.00018 0.10916 D31 0.02337 0.00000 0.00000 -0.00002 -0.00002 0.02335 D32 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12941 0.00000 0.00000 -0.00001 -0.00001 -3.12942 D34 0.00451 0.00000 0.00000 -0.00002 -0.00002 0.00449 D35 0.69734 0.00000 0.00000 -0.00014 -0.00014 0.69720 D36 -1.45378 0.00000 0.00000 -0.00013 -0.00013 -1.45391 D37 2.87512 0.00000 0.00000 -0.00011 -0.00011 2.87502 D38 -1.78161 0.00000 0.00000 0.00013 0.00013 -1.78148 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy= 4.042030D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0837 -DE/DX = 0.0 ! ! R14 R(9,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(10,14) 2.1028 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4518 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5218 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3603 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5859 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0799 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.0346 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.5019 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6825 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8863 -DE/DX = 0.0 ! ! A19 A(3,9,18) 122.7923 -DE/DX = 0.0 ! ! A20 A(3,9,19) 121.3419 -DE/DX = 0.0 ! ! A21 A(18,9,19) 112.4699 -DE/DX = 0.0 ! ! A22 A(4,10,14) 97.6491 -DE/DX = 0.0 ! ! A23 A(4,10,16) 123.9974 -DE/DX = 0.0 ! ! A24 A(4,10,17) 122.2051 -DE/DX = 0.0 ! ! A25 A(14,10,16) 78.1867 -DE/DX = 0.0 ! ! A26 A(14,10,17) 100.1658 -DE/DX = 0.0 ! ! A27 A(16,10,17) 113.3668 -DE/DX = 0.0 ! ! A28 A(14,13,15) 130.4662 -DE/DX = 0.0 ! ! A29 A(10,14,13) 121.3688 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8446 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2405 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4491 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0844 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.4929 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7857 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.2083 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1849 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.1217 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8968 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -6.9599 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1573 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 174.0825 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -171.6943 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 1.2309 -DE/DX = 0.0 ! ! D17 D(2,3,9,18) 160.3325 -DE/DX = 0.0 ! ! D18 D(2,3,9,19) 2.71 -DE/DX = 0.0 ! ! D19 D(4,3,9,18) -27.0188 -DE/DX = 0.0 ! ! D20 D(4,3,9,19) 175.3587 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.948 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 178.666 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -174.9125 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 5.7016 -DE/DX = 0.0 ! ! D25 D(3,4,10,14) -59.3291 -DE/DX = 0.0 ! ! D26 D(3,4,10,16) 21.5469 -DE/DX = 0.0 ! ! D27 D(3,4,10,17) -166.4898 -DE/DX = 0.0 ! ! D28 D(5,4,10,14) 113.4254 -DE/DX = 0.0 ! ! D29 D(5,4,10,16) -165.6986 -DE/DX = 0.0 ! ! D30 D(5,4,10,17) 6.2647 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3391 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.1009 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -179.3017 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.2583 -DE/DX = 0.0 ! ! D35 D(4,10,14,13) 39.9546 -DE/DX = 0.0 ! ! D36 D(16,10,14,13) -83.2954 -DE/DX = 0.0 ! ! D37 D(17,10,14,13) 164.7324 -DE/DX = 0.0 ! ! D38 D(15,13,14,10) -102.0788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564575 -1.063023 -0.293450 2 6 0 1.497482 -1.376328 0.478915 3 6 0 0.514432 -0.369676 0.870770 4 6 0 0.718967 0.995873 0.395437 5 6 0 1.873087 1.260648 -0.458072 6 6 0 2.759702 0.288687 -0.776500 7 1 0 3.302138 -1.813588 -0.578053 8 1 0 1.335478 -2.392598 0.836939 9 6 0 -0.631471 -0.736679 1.534804 10 6 0 -0.217927 1.968166 0.618050 11 1 0 1.995909 2.281542 -0.820837 12 1 0 3.628725 0.485594 -1.400499 13 16 0 -2.053610 -0.386917 -0.271906 14 8 0 -1.823333 1.042760 -0.376031 15 8 0 -1.763849 -1.440087 -1.188435 16 1 0 -0.966562 1.920965 1.401337 17 1 0 -0.196185 2.920006 0.101301 18 1 0 -1.226225 -0.036788 2.110033 19 1 0 -0.812109 -1.765394 1.820073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457483 1.460577 0.000000 4 C 2.849541 2.498078 1.460308 0.000000 5 C 2.429959 2.823590 2.503941 1.459650 0.000000 6 C 1.448631 2.437528 2.861499 2.457265 1.353584 7 H 1.090113 2.136624 3.457640 3.938722 3.392272 8 H 2.134532 1.089601 2.183454 3.472282 3.913090 9 C 3.696447 2.460994 1.374309 2.474586 3.772755 10 C 4.214411 3.761334 2.462869 1.368459 2.455802 11 H 3.433312 3.913796 3.476387 2.182395 1.090371 12 H 2.180868 3.397226 3.948286 3.457233 2.138023 13 S 4.667463 3.762037 2.810844 3.169327 4.262402 14 O 4.867739 4.196514 3.002438 2.657188 3.703746 15 O 4.436038 3.663387 3.252179 3.821900 4.588540 16 H 4.923963 4.218354 2.778827 2.169939 3.457894 17 H 4.862319 4.633529 3.452400 2.150885 2.710767 18 H 4.604352 3.445794 2.162516 2.791057 4.228976 19 H 4.045034 2.698942 2.146839 3.463867 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438152 2.491025 0.000000 9 C 4.230077 4.593166 2.664202 0.000000 10 C 3.692113 5.303130 4.634355 2.885766 0.000000 11 H 2.134670 4.305261 5.003196 4.643471 2.658885 12 H 1.087818 2.463597 4.306866 5.315940 4.590130 13 S 4.886617 5.550960 4.091236 2.325729 3.115793 14 O 4.661889 5.871115 4.821936 2.870232 2.102832 15 O 4.860130 5.116278 3.822989 3.032011 4.155653 16 H 4.614363 6.007218 4.921865 2.682009 1.084538 17 H 4.053596 5.925091 5.577716 3.951677 1.083282 18 H 4.932101 5.557778 3.705797 1.083729 2.694907 19 H 4.870244 4.762391 2.443782 1.082711 3.967037 11 12 13 14 15 11 H 0.000000 12 H 2.495501 0.000000 13 S 4.880635 5.858662 0.000000 14 O 4.039684 5.575384 1.451841 0.000000 15 O 5.302964 5.730015 1.425887 2.613056 0.000000 16 H 3.720794 5.570210 3.050857 2.159708 4.317320 17 H 2.462367 4.776160 3.811174 2.529725 4.809511 18 H 4.934247 6.013922 2.545739 2.775334 3.624662 19 H 5.589012 5.929590 2.796051 3.705560 3.172184 16 17 18 19 16 H 0.000000 17 H 1.811535 0.000000 18 H 2.098206 3.720029 0.000000 19 H 3.713278 5.028569 1.801013 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 2.515585 -1.171081 -0.231176 2 6 0 1.427732 -1.402009 0.541252 3 6 0 0.489643 -0.335187 0.880608 4 6 0 0.762794 0.998521 0.352298 5 6 0 1.936042 1.173595 -0.498240 6 6 0 2.778758 0.148936 -0.766739 7 1 0 3.219549 -1.966412 -0.476592 8 1 0 1.214634 -2.393949 0.938588 9 6 0 -0.678449 -0.620497 1.546105 10 6 0 -0.129232 2.021908 0.524486 11 1 0 2.110266 2.171786 -0.900944 12 1 0 3.661893 0.279076 -1.388417 13 16 0 -2.065567 -0.279516 -0.289284 14 8 0 -1.767146 1.132314 -0.449045 15 8 0 -1.817258 -1.382017 -1.158760 16 1 0 -0.886545 2.042129 1.300560 17 1 0 -0.057790 2.949547 -0.030386 18 1 0 -1.244875 0.129580 2.085562 19 1 0 -0.910068 -1.626989 1.871050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576237 0.8107434 0.6888458 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058279 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808397 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141962 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079261 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209069 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838211 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.529682 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101401 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846396 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808425 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645477 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621938 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852587 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058279 2 C -0.243036 3 C 0.191603 4 C -0.141962 5 C -0.079261 6 C -0.209069 7 H 0.142547 8 H 0.161789 9 C -0.529682 10 C -0.101401 11 H 0.143514 12 H 0.153604 13 S 1.191575 14 O -0.645477 15 O -0.621938 16 H 0.151137 17 H 0.147413 18 H 0.173329 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084267 2 C -0.081247 3 C 0.191603 4 C -0.141962 5 C 0.064253 6 C -0.055465 9 C -0.182758 10 C 0.197149 13 S 1.191575 14 O -0.645477 15 O -0.621938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4342 Y= 1.3984 Z= 2.4964 Tot= 2.8941 N-N= 3.410631859867D+02 E-N=-6.107066286374D+02 KE=-3.438850948827D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FTS|RPM6|ZDO|C8H8O2S1|DP2615|21-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.5645752195,-1.0630226974,-0. 2934496194|C,1.4974822121,-1.3763278599,0.4789153892|C,0.5144321576,-0 .3696760665,0.8707699058|C,0.7189665178,0.9958727939,0.39543685|C,1.87 30872577,1.2606475072,-0.4580716263|C,2.7597018396,0.2886871507,-0.776 5002952|H,3.3021384296,-1.8135879858,-0.5780530271|H,1.3354781249,-2.3 925976808,0.8369386166|C,-0.6314705172,-0.7366791683,1.5348043646|C,-0 .2179271441,1.9681664663,0.6180497874|H,1.9959089044,2.2815421505,-0.8 208365012|H,3.6287248054,0.4855936078,-1.4004985736|S,-2.0536095495,-0 .3869167093,-0.2719060623|O,-1.8233333564,1.0427595632,-0.3760313156|O ,-1.7638490924,-1.4400868132,-1.1884345473|H,-0.9665621617,1.920964539 2,1.4013372379|H,-0.1961854331,2.920005947,0.1013010345|H,-1.22622511, -0.0367880549,2.1100329606|H,-0.8121091043,-1.7653936898,1.8200734216| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=4.620e-009|RMSF =5.852e-006|Dipole=0.1559998,0.5170752,1.0023988|PG=C01 [X(C8H8O2S1)]| |@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:32:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5645752195,-1.0630226974,-0.2934496194 C,0,1.4974822121,-1.3763278599,0.4789153892 C,0,0.5144321576,-0.3696760665,0.8707699058 C,0,0.7189665178,0.9958727939,0.39543685 C,0,1.8730872577,1.2606475072,-0.4580716263 C,0,2.7597018396,0.2886871507,-0.7765002952 H,0,3.3021384296,-1.8135879858,-0.5780530271 H,0,1.3354781249,-2.3925976808,0.8369386166 C,0,-0.6314705172,-0.7366791683,1.5348043646 C,0,-0.2179271441,1.9681664663,0.6180497874 H,0,1.9959089044,2.2815421505,-0.8208365012 H,0,3.6287248054,0.4855936078,-1.4004985736 S,0,-2.0536095495,-0.3869167093,-0.2719060623 O,0,-1.8233333564,1.0427595632,-0.3760313156 O,0,-1.7638490924,-1.4400868132,-1.1884345473 H,0,-0.9665621617,1.9209645392,1.4013372379 H,0,-0.1961854331,2.920005947,0.1013010345 H,0,-1.22622511,-0.0367880549,2.1100329606 H,0,-0.8121091043,-1.7653936898,1.8200734216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(10,14) 2.1028 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5218 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3603 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4492 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5859 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0799 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.0346 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.5019 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6825 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.9648 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2218 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.8904 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.8863 calculate D2E/DX2 analytically ! ! A19 A(3,9,18) 122.7923 calculate D2E/DX2 analytically ! ! A20 A(3,9,19) 121.3419 calculate D2E/DX2 analytically ! ! A21 A(18,9,19) 112.4699 calculate D2E/DX2 analytically ! ! A22 A(4,10,14) 97.6491 calculate D2E/DX2 analytically ! ! A23 A(4,10,16) 123.9974 calculate D2E/DX2 analytically ! ! A24 A(4,10,17) 122.2051 calculate D2E/DX2 analytically ! ! A25 A(14,10,16) 78.1867 calculate D2E/DX2 analytically ! ! A26 A(14,10,17) 100.1658 calculate D2E/DX2 analytically ! ! A27 A(16,10,17) 113.3668 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 130.4662 calculate D2E/DX2 analytically ! ! A29 A(10,14,13) 121.3688 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8446 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2405 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4491 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0844 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.4929 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7857 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.2083 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1849 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 173.1217 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8968 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -6.9599 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1573 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 174.0825 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -171.6943 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 1.2309 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,18) 160.3325 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,19) 2.71 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,18) -27.0188 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,19) 175.3587 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.948 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 178.666 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -174.9125 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 5.7016 calculate D2E/DX2 analytically ! ! D25 D(3,4,10,14) -59.3291 calculate D2E/DX2 analytically ! ! D26 D(3,4,10,16) 21.5469 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,17) -166.4898 calculate D2E/DX2 analytically ! ! D28 D(5,4,10,14) 113.4254 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,16) -165.6986 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,17) 6.2647 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3391 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.1009 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.3017 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.2583 calculate D2E/DX2 analytically ! ! D35 D(4,10,14,13) 39.9546 calculate D2E/DX2 analytically ! ! D36 D(16,10,14,13) -83.2954 calculate D2E/DX2 analytically ! ! D37 D(17,10,14,13) 164.7324 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,10) -102.0788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564575 -1.063023 -0.293450 2 6 0 1.497482 -1.376328 0.478915 3 6 0 0.514432 -0.369676 0.870770 4 6 0 0.718967 0.995873 0.395437 5 6 0 1.873087 1.260648 -0.458072 6 6 0 2.759702 0.288687 -0.776500 7 1 0 3.302138 -1.813588 -0.578053 8 1 0 1.335478 -2.392598 0.836939 9 6 0 -0.631471 -0.736679 1.534804 10 6 0 -0.217927 1.968166 0.618050 11 1 0 1.995909 2.281542 -0.820837 12 1 0 3.628725 0.485594 -1.400499 13 16 0 -2.053610 -0.386917 -0.271906 14 8 0 -1.823333 1.042760 -0.376031 15 8 0 -1.763849 -1.440087 -1.188435 16 1 0 -0.966562 1.920965 1.401337 17 1 0 -0.196185 2.920006 0.101301 18 1 0 -1.226225 -0.036788 2.110033 19 1 0 -0.812109 -1.765394 1.820073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457483 1.460577 0.000000 4 C 2.849541 2.498078 1.460308 0.000000 5 C 2.429959 2.823590 2.503941 1.459650 0.000000 6 C 1.448631 2.437528 2.861499 2.457265 1.353584 7 H 1.090113 2.136624 3.457640 3.938722 3.392272 8 H 2.134532 1.089601 2.183454 3.472282 3.913090 9 C 3.696447 2.460994 1.374309 2.474586 3.772755 10 C 4.214411 3.761334 2.462869 1.368459 2.455802 11 H 3.433312 3.913796 3.476387 2.182395 1.090371 12 H 2.180868 3.397226 3.948286 3.457233 2.138023 13 S 4.667463 3.762037 2.810844 3.169327 4.262402 14 O 4.867739 4.196514 3.002438 2.657188 3.703746 15 O 4.436038 3.663387 3.252179 3.821900 4.588540 16 H 4.923963 4.218354 2.778827 2.169939 3.457894 17 H 4.862319 4.633529 3.452400 2.150885 2.710767 18 H 4.604352 3.445794 2.162516 2.791057 4.228976 19 H 4.045034 2.698942 2.146839 3.463867 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438152 2.491025 0.000000 9 C 4.230077 4.593166 2.664202 0.000000 10 C 3.692113 5.303130 4.634355 2.885766 0.000000 11 H 2.134670 4.305261 5.003196 4.643471 2.658885 12 H 1.087818 2.463597 4.306866 5.315940 4.590130 13 S 4.886617 5.550960 4.091236 2.325729 3.115793 14 O 4.661889 5.871115 4.821936 2.870232 2.102832 15 O 4.860130 5.116278 3.822989 3.032011 4.155653 16 H 4.614363 6.007218 4.921865 2.682009 1.084538 17 H 4.053596 5.925091 5.577716 3.951677 1.083282 18 H 4.932101 5.557778 3.705797 1.083729 2.694907 19 H 4.870244 4.762391 2.443782 1.082711 3.967037 11 12 13 14 15 11 H 0.000000 12 H 2.495501 0.000000 13 S 4.880635 5.858662 0.000000 14 O 4.039684 5.575384 1.451841 0.000000 15 O 5.302964 5.730015 1.425887 2.613056 0.000000 16 H 3.720794 5.570210 3.050857 2.159708 4.317320 17 H 2.462367 4.776160 3.811174 2.529725 4.809511 18 H 4.934247 6.013922 2.545739 2.775334 3.624662 19 H 5.589012 5.929590 2.796051 3.705560 3.172184 16 17 18 19 16 H 0.000000 17 H 1.811535 0.000000 18 H 2.098206 3.720029 0.000000 19 H 3.713278 5.028569 1.801013 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 2.515585 -1.171081 -0.231176 2 6 0 1.427732 -1.402009 0.541252 3 6 0 0.489643 -0.335187 0.880608 4 6 0 0.762794 0.998521 0.352298 5 6 0 1.936042 1.173595 -0.498240 6 6 0 2.778758 0.148936 -0.766739 7 1 0 3.219549 -1.966412 -0.476592 8 1 0 1.214634 -2.393949 0.938588 9 6 0 -0.678449 -0.620497 1.546105 10 6 0 -0.129232 2.021908 0.524486 11 1 0 2.110266 2.171786 -0.900944 12 1 0 3.661893 0.279076 -1.388417 13 16 0 -2.065567 -0.279516 -0.289284 14 8 0 -1.767146 1.132314 -0.449045 15 8 0 -1.817258 -1.382017 -1.158760 16 1 0 -0.886545 2.042129 1.300560 17 1 0 -0.057790 2.949547 -0.030386 18 1 0 -1.244875 0.129580 2.085562 19 1 0 -0.910068 -1.626989 1.871050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576237 0.8107434 0.6888458 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 341.0631859867 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo trans state.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) = -0.540825189461E-02 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058279 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808397 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141962 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079261 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209069 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838211 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.529682 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101401 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856486 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846396 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808425 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645477 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621938 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852587 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058279 2 C -0.243036 3 C 0.191603 4 C -0.141962 5 C -0.079261 6 C -0.209069 7 H 0.142547 8 H 0.161789 9 C -0.529682 10 C -0.101401 11 H 0.143514 12 H 0.153604 13 S 1.191575 14 O -0.645477 15 O -0.621938 16 H 0.151137 17 H 0.147413 18 H 0.173329 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084267 2 C -0.081247 3 C 0.191603 4 C -0.141962 5 C 0.064253 6 C -0.055465 9 C -0.182758 10 C 0.197149 13 S 1.191575 14 O -0.645477 15 O -0.621938 APT charges: 1 1 C 0.092258 2 C -0.377340 3 C 0.421899 4 C -0.389400 5 C 0.002316 6 C -0.388902 7 H 0.172866 8 H 0.181021 9 C -0.820389 10 C 0.035577 11 H 0.161264 12 H 0.194636 13 S 1.084108 14 O -0.518877 15 O -0.584898 16 H 0.133634 17 H 0.187645 18 H 0.186410 19 H 0.226162 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265124 2 C -0.196319 3 C 0.421899 4 C -0.389400 5 C 0.163580 6 C -0.194266 9 C -0.407817 10 C 0.356856 13 S 1.084108 14 O -0.518877 15 O -0.584898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4342 Y= 1.3984 Z= 2.4964 Tot= 2.8941 N-N= 3.410631859867D+02 E-N=-6.107066286458D+02 KE=-3.438850948661D+01 Exact polarizability: 132.291 -0.503 127.162 -18.892 -2.744 59.991 Approx polarizability: 99.497 -5.263 124.272 -19.016 1.582 50.909 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 --- -333.9217 -1.1576 -0.4325 -0.0129 0.9909 1.0486 Low frequencies --- 1.8871 63.4875 84.1485 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2556177 16.0724976 44.7198558 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 -- -333.9217 63.4875 84.1485 Red. masses -- 7.0651 7.4404 5.2915 Frc consts -- 0.4641 0.0177 0.0221 IR Inten -- 32.7430 1.6162 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 9 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 12 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 13 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 14 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 15 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 16 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 17 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 18 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1747 176.8300 224.0515 Red. masses -- 6.5561 8.9228 4.8690 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6473 1.3568 19.2767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 8 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 9 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 12 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 13 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 14 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 15 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 16 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 17 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 18 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7195 295.2081 304.7702 Red. masses -- 3.9090 14.1806 9.0921 Frc consts -- 0.1357 0.7281 0.4976 IR Inten -- 0.1944 60.2911 70.9719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 8 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 9 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 10 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 11 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 12 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 13 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 14 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 15 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 16 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 17 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 18 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7897 420.3264 434.7428 Red. masses -- 2.7523 2.6374 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3123 2.7102 9.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 8 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 9 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 10 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 11 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 12 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 13 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 14 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 15 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 17 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 18 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0761 490.1157 558.0331 Red. masses -- 2.8211 4.8935 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1112 0.6709 1.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 8 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 9 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 10 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 11 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 12 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 13 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 14 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 15 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 17 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 18 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9636 711.1078 747.8572 Red. masses -- 1.1935 2.2586 1.1284 Frc consts -- 0.3475 0.6729 0.3718 IR Inten -- 23.6433 0.2171 5.8763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 8 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 9 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 10 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 12 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 13 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 15 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 16 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 17 1 0.36 0.21 0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 18 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6000 821.9288 853.9953 Red. masses -- 1.2638 5.8133 2.9227 Frc consts -- 0.4917 2.3139 1.2559 IR Inten -- 41.4659 3.1831 32.7810 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 8 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 9 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 11 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 12 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 14 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 15 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 16 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 17 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 18 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0487 898.2496 948.7458 Red. masses -- 2.8885 1.9691 1.5130 Frc consts -- 1.3603 0.9361 0.8024 IR Inten -- 59.8035 43.5677 4.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 8 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 9 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 10 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 11 1 0.31 0.11 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 12 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 13 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 14 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 15 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 16 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 17 1 0.08 0.15 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 18 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0001 962.0478 985.2746 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9164 2.9381 2.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 8 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 9 6 -0.03 0.12 0.02 0.00 0.03 0.01 -0.01 0.01 0.00 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 11 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 12 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 15 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 17 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4642 1054.7985 1106.2027 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8598 0.8465 1.2946 IR Inten -- 112.2227 6.1874 5.2016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 -0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 0.27 -0.12 8 1 -0.07 0.00 -0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 9 6 0.09 0.01 0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 10 6 0.00 -0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 11 1 -0.02 -0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 12 1 -0.01 0.01 -0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 13 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 8 0.02 0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 15 8 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 16 1 -0.02 -0.01 -0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 17 1 -0.01 -0.03 -0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 18 1 -0.46 0.05 -0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 19 1 -0.39 -0.06 -0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2191 1185.7116 1194.5104 Red. masses -- 1.3589 13.4908 1.0618 Frc consts -- 1.0908 11.1749 0.8926 IR Inten -- 6.2817 185.4128 2.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 8 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 9 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 12 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 13 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 15 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 16 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 17 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 18 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7823 1307.3411 1322.7570 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4109 25.6504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 7 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 8 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 9 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 10 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 11 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 12 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 17 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 18 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 19 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2651 1382.5807 1446.7456 Red. masses -- 1.8928 1.9372 6.5335 Frc consts -- 2.0605 2.1818 8.0571 IR Inten -- 5.7082 11.0010 22.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 8 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 9 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 10 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 11 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 12 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 17 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 18 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1357 1650.0417 1661.7937 Red. masses -- 8.4114 9.6650 9.8385 Frc consts -- 12.2957 15.5040 16.0079 IR Inten -- 116.2248 76.2137 9.7794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 8 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 9 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 11 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 12 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 13 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 17 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5298 2708.0629 2717.0832 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0519 4.7361 4.7625 IR Inten -- 37.1851 39.7807 50.7879 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 9 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.08 0.02 10 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 12 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 0.01 0.00 -0.01 17 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2742 2747.3620 2756.1446 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8336 53.2201 80.5555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 8 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 12 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7681 2765.5169 2775.8919 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2363 203.2808 125.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 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 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 8 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 11 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 12 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.38 0.01 0.40 -0.14 0.00 0.15 0.09 0.00 -0.10 17 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 18 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 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 -- 1088.752062226.032562619.94949 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03327 Z 0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65762 0.81074 0.68885 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.8 (Joules/Mol) 82.82978 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.07 165.71 254.42 322.36 (Kelvin) 349.22 424.74 438.50 501.83 604.76 625.50 644.68 705.17 802.88 1011.41 1023.12 1076.00 1169.15 1182.57 1228.71 1286.34 1292.38 1365.03 1379.79 1384.17 1417.59 1492.68 1517.62 1591.58 1679.37 1705.97 1718.63 1831.25 1880.97 1903.15 1955.68 1989.22 2081.54 2266.27 2374.04 2390.95 2497.04 3896.29 3909.27 3948.39 3952.84 3965.47 3973.56 3978.96 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.775 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720203D-44 -44.142545 -101.641966 Total V=0 0.373280D+17 16.572035 38.158520 Vib (Bot) 0.932648D-58 -58.030282 -133.619663 Vib (Bot) 1 0.325130D+01 0.512057 1.179054 Vib (Bot) 2 0.244577D+01 0.388416 0.894361 Vib (Bot) 3 0.177627D+01 0.249509 0.574516 Vib (Bot) 4 0.113707D+01 0.055788 0.128458 Vib (Bot) 5 0.881339D+00 -0.054857 -0.126313 Vib (Bot) 6 0.806844D+00 -0.093211 -0.214625 Vib (Bot) 7 0.645939D+00 -0.189808 -0.437050 Vib (Bot) 8 0.622315D+00 -0.205990 -0.474309 Vib (Bot) 9 0.529386D+00 -0.276228 -0.636038 Vib (Bot) 10 0.417641D+00 -0.379197 -0.873133 Vib (Bot) 11 0.399299D+00 -0.398702 -0.918046 Vib (Bot) 12 0.383316D+00 -0.416443 -0.958896 Vib (Bot) 13 0.338265D+00 -0.470742 -1.083924 Vib (Bot) 14 0.279052D+00 -0.554316 -1.276359 Vib (V=0) 0.483390D+03 2.684298 6.180824 Vib (V=0) 1 0.378952D+01 0.578584 1.332239 Vib (V=0) 2 0.299636D+01 0.476594 1.097397 Vib (V=0) 3 0.234530D+01 0.370199 0.852414 Vib (V=0) 4 0.174215D+01 0.241085 0.555120 Vib (V=0) 5 0.151329D+01 0.179922 0.414286 Vib (V=0) 6 0.144921D+01 0.161131 0.371017 Vib (V=0) 7 0.131685D+01 0.119535 0.275240 Vib (V=0) 8 0.129830D+01 0.113374 0.261052 Vib (V=0) 9 0.122818D+01 0.089263 0.205535 Vib (V=0) 10 0.115148D+01 0.061256 0.141047 Vib (V=0) 11 0.113987D+01 0.056857 0.130918 Vib (V=0) 12 0.113002D+01 0.053088 0.122240 Vib (V=0) 13 0.110368D+01 0.042841 0.098646 Vib (V=0) 14 0.107260D+01 0.030437 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902034D+06 5.955223 13.712408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000914 0.000002078 -0.000002540 2 6 -0.000002576 -0.000000031 -0.000000618 3 6 -0.000002758 -0.000002145 -0.000007418 4 6 0.000015026 -0.000003086 0.000006118 5 6 -0.000004411 -0.000001982 -0.000001683 6 6 0.000001879 -0.000002704 0.000001308 7 1 0.000000315 0.000000273 0.000000420 8 1 0.000000848 0.000000680 0.000002022 9 6 -0.000000776 0.000001102 0.000002784 10 6 -0.000018778 -0.000004692 -0.000008522 11 1 -0.000000353 -0.000000117 -0.000000405 12 1 -0.000000158 -0.000000207 -0.000000219 13 16 0.000009526 -0.000014570 0.000009830 14 8 0.000007552 0.000023056 0.000002579 15 8 0.000000204 0.000000086 0.000002374 16 1 0.000000988 0.000001096 0.000002922 17 1 -0.000001767 0.000000743 0.000001212 18 1 -0.000003443 -0.000000601 -0.000006643 19 1 -0.000002230 0.000001020 -0.000003522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023056 RMS 0.000005851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047441 RMS 0.000008213 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 --- -0.04143 0.00570 0.00721 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02224 0.02275 0.02325 Eigenvalues --- 0.02655 0.02794 0.03035 0.03348 0.04423 Eigenvalues --- 0.04702 0.06346 0.07711 0.08081 0.09201 Eigenvalues --- 0.10042 0.10325 0.10876 0.10939 0.11150 Eigenvalues --- 0.11336 0.14456 0.14791 0.14965 0.16514 Eigenvalues --- 0.20294 0.25756 0.26242 0.26277 0.26510 Eigenvalues --- 0.27068 0.27437 0.27629 0.28034 0.28986 Eigenvalues --- 0.31714 0.40337 0.42210 0.44223 0.47934 Eigenvalues --- 0.50036 0.63858 0.64171 0.69275 0.71116 Eigenvalues --- 0.94168 Eigenvectors required to have negative eigenvalues: R15 D19 D17 D26 D29 1 -0.75810 -0.31623 -0.25880 0.22520 0.18571 R18 A28 R7 D18 R6 1 0.15567 -0.13645 0.13108 0.11363 -0.10647 Angle between quadratic step and forces= 90.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 0.00000 0.00000 0.00005 0.00005 2.75963 R7 2.59707 0.00000 0.00000 -0.00006 -0.00006 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00001 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 3.97378 -0.00002 0.00000 0.00035 0.00035 3.97413 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R18 2.74358 0.00001 0.00000 -0.00003 -0.00003 2.74355 R19 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00001 0.00000 0.00001 0.00001 2.10224 A9 2.12207 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06087 A11 2.11245 -0.00001 0.00000 -0.00001 -0.00001 2.11244 A12 2.10316 0.00001 0.00000 0.00002 0.00002 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14313 0.00000 0.00000 0.00006 0.00006 2.14319 A20 2.11782 0.00000 0.00000 0.00004 0.00004 2.11786 A21 1.96297 0.00000 0.00000 0.00003 0.00003 1.96300 A22 1.70430 -0.00002 0.00000 -0.00002 -0.00002 1.70428 A23 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A24 2.13288 0.00000 0.00000 0.00004 0.00004 2.13293 A25 1.36461 0.00000 0.00000 -0.00002 -0.00002 1.36460 A26 1.74822 0.00002 0.00000 -0.00004 -0.00004 1.74819 A27 1.97862 0.00000 0.00000 -0.00003 -0.00003 1.97860 A28 2.27706 0.00000 0.00000 0.00008 0.00008 2.27715 A29 2.11828 -0.00005 0.00000 -0.00011 -0.00011 2.11817 D1 -0.01474 0.00000 0.00000 0.00002 0.00002 -0.01472 D2 3.12834 0.00000 0.00000 0.00006 0.00006 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00784 0.00000 0.00000 0.00004 0.00004 -0.00780 D5 0.00147 0.00000 0.00000 0.00007 0.00007 0.00155 D6 -3.13274 0.00000 0.00000 0.00008 0.00008 -3.13267 D7 3.13785 0.00000 0.00000 0.00009 0.00009 3.13795 D8 0.00364 0.00000 0.00000 0.00010 0.00010 0.00373 D9 0.00323 0.00000 0.00000 -0.00017 -0.00017 0.00306 D10 3.02154 -0.00001 0.00000 -0.00009 -0.00009 3.02145 D11 -3.13979 0.00000 0.00000 -0.00021 -0.00021 -3.14000 D12 -0.12147 -0.00001 0.00000 -0.00013 -0.00013 -0.12161 D13 0.02020 0.00001 0.00000 0.00021 0.00021 0.02041 D14 3.03831 0.00000 0.00000 0.00013 0.00013 3.03844 D15 -2.99663 0.00001 0.00000 0.00014 0.00014 -2.99649 D16 0.02148 0.00001 0.00000 0.00006 0.00006 0.02154 D17 2.79833 0.00001 0.00000 0.00029 0.00029 2.79862 D18 0.04730 0.00000 0.00000 -0.00014 -0.00014 0.04716 D19 -0.47157 0.00000 0.00000 0.00037 0.00037 -0.47120 D20 3.06059 -0.00001 0.00000 -0.00006 -0.00006 3.06052 D21 -0.03400 -0.00001 0.00000 -0.00013 -0.00013 -0.03413 D22 3.11831 0.00000 0.00000 -0.00013 -0.00013 3.11818 D23 -3.05280 0.00000 0.00000 -0.00004 -0.00004 -3.05284 D24 0.09951 0.00000 0.00000 -0.00005 -0.00005 0.09946 D25 -1.03549 0.00002 0.00000 -0.00013 -0.00013 -1.03562 D26 0.37606 0.00000 0.00000 -0.00016 -0.00016 0.37590 D27 -2.90580 0.00001 0.00000 -0.00009 -0.00009 -2.90588 D28 1.97965 0.00001 0.00000 -0.00022 -0.00022 1.97943 D29 -2.89199 0.00000 0.00000 -0.00025 -0.00025 -2.89224 D30 0.10934 0.00001 0.00000 -0.00017 -0.00017 0.10917 D31 0.02337 0.00000 0.00000 -0.00002 -0.00002 0.02336 D32 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12941 0.00000 0.00000 -0.00001 -0.00001 -3.12942 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00449 D35 0.69734 0.00000 0.00000 -0.00006 -0.00006 0.69728 D36 -1.45378 0.00000 0.00000 -0.00005 -0.00005 -1.45383 D37 2.87512 0.00000 0.00000 -0.00003 -0.00003 2.87509 D38 -1.78161 0.00000 0.00000 0.00006 0.00006 -1.78155 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy= 4.075012D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0837 -DE/DX = 0.0 ! ! R14 R(9,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(10,14) 2.1028 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4518 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5218 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3603 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5859 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0799 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.0346 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.5019 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6825 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8863 -DE/DX = 0.0 ! ! A19 A(3,9,18) 122.7923 -DE/DX = 0.0 ! ! A20 A(3,9,19) 121.3419 -DE/DX = 0.0 ! ! A21 A(18,9,19) 112.4699 -DE/DX = 0.0 ! ! A22 A(4,10,14) 97.6491 -DE/DX = 0.0 ! ! A23 A(4,10,16) 123.9974 -DE/DX = 0.0 ! ! A24 A(4,10,17) 122.2051 -DE/DX = 0.0 ! ! A25 A(14,10,16) 78.1867 -DE/DX = 0.0 ! ! A26 A(14,10,17) 100.1658 -DE/DX = 0.0 ! ! A27 A(16,10,17) 113.3668 -DE/DX = 0.0 ! ! A28 A(14,13,15) 130.4662 -DE/DX = 0.0 ! ! A29 A(10,14,13) 121.3688 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8446 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2405 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4491 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0844 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.4929 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7857 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.2083 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1849 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.1217 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8968 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -6.9599 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1573 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 174.0825 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -171.6943 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 1.2309 -DE/DX = 0.0 ! ! D17 D(2,3,9,18) 160.3325 -DE/DX = 0.0 ! ! D18 D(2,3,9,19) 2.71 -DE/DX = 0.0 ! ! D19 D(4,3,9,18) -27.0188 -DE/DX = 0.0 ! ! D20 D(4,3,9,19) 175.3587 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.948 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 178.666 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -174.9125 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 5.7016 -DE/DX = 0.0 ! ! D25 D(3,4,10,14) -59.3291 -DE/DX = 0.0 ! ! D26 D(3,4,10,16) 21.5469 -DE/DX = 0.0 ! ! D27 D(3,4,10,17) -166.4898 -DE/DX = 0.0 ! ! D28 D(5,4,10,14) 113.4254 -DE/DX = 0.0 ! ! D29 D(5,4,10,16) -165.6986 -DE/DX = 0.0 ! ! D30 D(5,4,10,17) 6.2647 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3391 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.1009 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -179.3017 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.2583 -DE/DX = 0.0 ! ! D35 D(4,10,14,13) 39.9546 -DE/DX = 0.0 ! ! D36 D(16,10,14,13) -83.2954 -DE/DX = 0.0 ! ! D37 D(17,10,14,13) 164.7324 -DE/DX = 0.0 ! ! 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.00000270,-0.00000131,-0.00000032,-0.00000027,-0.00000042,-0.00000085, -0.00000068,-0.00000202,0.00000078,-0.00000110,-0.00000278,0.00001878, 0.00000469,0.00000852,0.00000035,0.00000012,0.00000040,0.00000016,0.00 000021,0.00000022,-0.00000953,0.00001457,-0.00000983,-0.00000755,-0.00 002306,-0.00000258,-0.00000020,-0.00000009,-0.00000237,-0.00000099,-0. 00000110,-0.00000292,0.00000177,-0.00000074,-0.00000121,0.00000344,0.0 0000060,0.00000664,0.00000223,-0.00000102,0.00000352|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:32:34 2017.