Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels-Alder(1)\Endo TS\Ex3_Endo_TS(8).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 -2.76093 0.19962 -0.78554 C -1.89296 1.1991 -0.4991 C -1.47097 -1.39442 0.53129 C -2.54215 -1.12913 -0.25387 H -3.63111 0.35839 -1.41835 H -2.03396 2.20369 -0.89874 H -1.29142 -2.39334 0.92707 H -3.26483 -1.90324 -0.51206 O 1.81045 -1.36342 -1.19707 S 2.06515 -0.28556 -0.30168 O 1.7622 1.13246 -0.40845 C -0.50803 -0.35567 0.88808 C -0.74011 0.98634 0.36713 C 0.64357 -0.67671 1.56446 H 0.85464 -1.6922 1.8705 H 1.23255 0.05142 2.10646 C 0.18239 1.98478 0.55764 H 0.14159 2.91774 0.00771 H 0.90413 1.99065 1.36803 Add virtual bond connecting atoms C17 and O11 Dist= 3.85D+00. Add virtual bond connecting atoms H19 and O11 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4478 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4576 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3544 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4242 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.4539 calculate D2E/DX2 analytically ! ! R12 R(11,17) 2.0385 calculate D2E/DX2 analytically ! ! R13 R(11,19) 2.1514 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4582 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3736 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3727 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0821 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0852 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1833 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.875 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9405 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3013 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.6564 calculate D2E/DX2 analytically ! ! A6 A(6,2,13) 117.0386 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3722 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 121.5819 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 117.0457 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.8094 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.6849 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.505 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 130.896 calculate D2E/DX2 analytically ! ! A14 A(10,11,17) 122.3068 calculate D2E/DX2 analytically ! ! A15 A(10,11,19) 114.2996 calculate D2E/DX2 analytically ! ! A16 A(3,12,13) 117.536 calculate D2E/DX2 analytically ! ! A17 A(3,12,14) 120.4491 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 121.6325 calculate D2E/DX2 analytically ! ! A19 A(2,13,12) 118.1988 calculate D2E/DX2 analytically ! ! A20 A(2,13,17) 120.5202 calculate D2E/DX2 analytically ! ! A21 A(12,13,17) 120.8562 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.4983 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.0745 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.5753 calculate D2E/DX2 analytically ! ! A25 A(11,17,13) 98.6811 calculate D2E/DX2 analytically ! ! A26 A(11,17,18) 98.5479 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 122.0355 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.6791 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.5355 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.3085 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -1.4225 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.2783 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 178.9907 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.159 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.8648 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.4438 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.262 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 2.2412 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) 174.8252 calculate D2E/DX2 analytically ! ! D11 D(6,2,13,12) -178.46 calculate D2E/DX2 analytically ! ! D12 D(6,2,13,17) -5.876 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.3064 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.388 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,1) 0.8597 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,8) -179.4458 calculate D2E/DX2 analytically ! ! D17 D(4,3,12,13) 0.0075 calculate D2E/DX2 analytically ! ! D18 D(4,3,12,14) -173.0091 calculate D2E/DX2 analytically ! ! D19 D(7,3,12,13) -179.8333 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,14) 7.1502 calculate D2E/DX2 analytically ! ! D21 D(9,10,11,17) 101.3637 calculate D2E/DX2 analytically ! ! D22 D(9,10,11,19) 134.1972 calculate D2E/DX2 analytically ! ! D23 D(10,11,17,13) -40.0205 calculate D2E/DX2 analytically ! ! D24 D(10,11,17,18) -164.4623 calculate D2E/DX2 analytically ! ! D25 D(3,12,13,2) -1.4946 calculate D2E/DX2 analytically ! ! D26 D(3,12,13,17) -174.0526 calculate D2E/DX2 analytically ! ! D27 D(14,12,13,2) 171.4342 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,17) -1.1238 calculate D2E/DX2 analytically ! ! D29 D(3,12,14,15) -1.5836 calculate D2E/DX2 analytically ! ! D30 D(3,12,14,16) -161.0337 calculate D2E/DX2 analytically ! ! D31 D(13,12,14,15) -174.3092 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,16) 26.2407 calculate D2E/DX2 analytically ! ! D33 D(2,13,17,11) -111.7586 calculate D2E/DX2 analytically ! ! D34 D(2,13,17,18) -5.9213 calculate D2E/DX2 analytically ! ! D35 D(2,13,17,19) 163.5107 calculate D2E/DX2 analytically ! ! D36 D(12,13,17,11) 60.6267 calculate D2E/DX2 analytically ! ! D37 D(12,13,17,18) 166.464 calculate D2E/DX2 analytically ! ! D38 D(12,13,17,19) -24.104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -2.760933 0.199615 -0.785541 2 6 0 -1.892959 1.199100 -0.499101 3 6 0 -1.470970 -1.394415 0.531294 4 6 0 -2.542149 -1.129128 -0.253874 5 1 0 -3.631109 0.358386 -1.418352 6 1 0 -2.033964 2.203694 -0.898735 7 1 0 -1.291415 -2.393342 0.927068 8 1 0 -3.264825 -1.903237 -0.512056 9 8 0 1.810451 -1.363418 -1.197073 10 16 0 2.065147 -0.285555 -0.301684 11 8 0 1.762202 1.132457 -0.408445 12 6 0 -0.508029 -0.355668 0.888078 13 6 0 -0.740111 0.986338 0.367129 14 6 0 0.643567 -0.676708 1.564455 15 1 0 0.854636 -1.692204 1.870502 16 1 0 1.232553 0.051424 2.106464 17 6 0 0.182393 1.984777 0.557639 18 1 0 0.141587 2.917735 0.007714 19 1 0 0.904127 1.990649 1.368034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354399 0.000000 3 C 2.437004 2.822430 0.000000 4 C 1.447789 2.429450 1.354360 0.000000 5 H 1.087596 2.138455 3.397003 2.180491 0.000000 6 H 2.134861 1.090321 3.912587 3.432463 2.495203 7 H 3.437432 3.911707 1.089372 2.134759 4.306643 8 H 2.179607 3.392150 2.136678 1.090029 2.463833 9 O 4.848709 4.557292 3.708900 4.459781 5.711755 10 S 4.874480 4.231994 3.798361 4.684130 5.840286 11 O 4.633697 3.656892 4.209702 4.864781 5.541381 12 C 2.860929 2.501919 1.460666 2.457629 3.947546 13 C 2.455871 1.457628 2.495814 2.847487 3.455450 14 C 4.228598 3.769733 2.460445 3.695915 5.314265 15 H 4.868869 4.639390 2.700111 4.045760 5.928186 16 H 4.932908 4.227878 3.446832 4.605787 6.014463 17 C 3.695146 2.457860 3.762079 4.216407 4.592656 18 H 4.054880 2.711078 4.633477 4.862918 4.776732 19 H 4.612847 3.454914 4.218990 4.923455 5.567459 6 7 8 9 10 6 H 0.000000 7 H 5.001767 0.000000 8 H 4.304814 2.491110 0.000000 9 O 5.252887 3.897986 5.149668 0.000000 10 S 4.832757 4.149591 5.574025 1.424212 0.000000 11 O 3.974772 4.851745 5.873429 2.617948 1.453937 12 C 3.474408 2.183421 3.457639 3.277005 2.835786 13 C 2.181381 3.469828 3.936596 3.804398 3.151903 14 C 4.640387 2.664066 4.592581 3.075585 2.378311 15 H 5.584864 2.446875 4.763515 3.229814 2.856990 16 H 4.932912 3.706517 5.559115 3.639931 2.570203 17 C 2.661050 4.634276 5.305112 4.115823 3.072069 18 H 2.462626 5.577297 5.925840 4.750252 3.749250 19 H 3.716989 4.922828 6.006434 4.318676 3.052381 11 12 13 14 15 11 O 0.000000 12 C 3.008228 0.000000 13 C 2.623821 1.458160 0.000000 14 C 2.901165 1.373581 2.472625 0.000000 15 H 3.741121 2.146705 3.460915 1.081410 0.000000 16 H 2.788176 2.163288 2.791192 1.082060 1.799649 17 C 2.038520 2.462429 1.372657 2.882683 3.961781 18 H 2.446794 3.451407 2.153338 3.949107 5.022943 19 H 2.151433 2.780242 2.171168 2.687241 3.717301 16 17 18 19 16 H 0.000000 17 C 2.690641 0.000000 18 H 3.716275 1.083740 0.000000 19 H 2.100889 1.085207 1.814229 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 -2.760933 0.199615 -0.785541 2 6 0 -1.892959 1.199100 -0.499101 3 6 0 -1.470970 -1.394415 0.531294 4 6 0 -2.542149 -1.129128 -0.253874 5 1 0 -3.631109 0.358386 -1.418352 6 1 0 -2.033964 2.203694 -0.898735 7 1 0 -1.291415 -2.393342 0.927068 8 1 0 -3.264825 -1.903237 -0.512056 9 8 0 1.810451 -1.363418 -1.197073 10 16 0 2.065147 -0.285555 -0.301684 11 8 0 1.762202 1.132457 -0.408445 12 6 0 -0.508029 -0.355668 0.888078 13 6 0 -0.740111 0.986338 0.367129 14 6 0 0.643567 -0.676708 1.564455 15 1 0 0.854636 -1.692204 1.870502 16 1 0 1.232553 0.051424 2.106464 17 6 0 0.182393 1.984777 0.557639 18 1 0 0.141587 2.917735 0.007714 19 1 0 0.904127 1.990649 1.368034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6533931 0.8084437 0.6925149 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 341.1187332986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.521661245301E-02 A.U. after 22 cycles NFock= 21 Conv=0.84D-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=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.07D-04 Max=5.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.91D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.47D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.66D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.37D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.78D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=4.85D-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 -- -1.16850 -1.09731 -1.08377 -1.01426 -0.98783 Alpha occ. eigenvalues -- -0.90130 -0.84490 -0.77179 -0.74857 -0.71342 Alpha occ. eigenvalues -- -0.63174 -0.60944 -0.58969 -0.56648 -0.54450 Alpha occ. eigenvalues -- -0.53520 -0.52554 -0.51743 -0.50995 -0.49501 Alpha occ. eigenvalues -- -0.47819 -0.45350 -0.44271 -0.43232 -0.42642 Alpha occ. eigenvalues -- -0.39794 -0.37593 -0.34235 -0.30928 Alpha virt. eigenvalues -- -0.03190 -0.01193 0.02066 0.03273 0.04546 Alpha virt. eigenvalues -- 0.09436 0.10336 0.14307 0.14501 0.16129 Alpha virt. eigenvalues -- 0.17131 0.18361 0.18844 0.19499 0.20820 Alpha virt. eigenvalues -- 0.20925 0.21276 0.21545 0.21616 0.22474 Alpha virt. eigenvalues -- 0.22690 0.22845 0.23543 0.28178 0.29143 Alpha virt. eigenvalues -- 0.29709 0.30299 0.33323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.213423 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.074230 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.244506 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058264 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846829 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857912 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839053 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858294 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.611954 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.816467 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.635655 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.805412 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159231 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.532968 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827657 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828903 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.084071 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853506 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.851665 Mulliken charges: 1 1 C -0.213423 2 C -0.074230 3 C -0.244506 4 C -0.058264 5 H 0.153171 6 H 0.142088 7 H 0.160947 8 H 0.141706 9 O -0.611954 10 S 1.183533 11 O -0.635655 12 C 0.194588 13 C -0.159231 14 C -0.532968 15 H 0.172343 16 H 0.171097 17 C -0.084071 18 H 0.146494 19 H 0.148335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060252 2 C 0.067859 3 C -0.083559 4 C 0.083442 9 O -0.611954 10 S 1.183533 11 O -0.635655 12 C 0.194588 13 C -0.159231 14 C -0.189528 17 C 0.210758 APT charges: 1 1 C -0.213423 2 C -0.074230 3 C -0.244506 4 C -0.058264 5 H 0.153171 6 H 0.142088 7 H 0.160947 8 H 0.141706 9 O -0.611954 10 S 1.183533 11 O -0.635655 12 C 0.194588 13 C -0.159231 14 C -0.532968 15 H 0.172343 16 H 0.171097 17 C -0.084071 18 H 0.146494 19 H 0.148335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060252 2 C 0.067859 3 C -0.083559 4 C 0.083442 9 O -0.611954 10 S 1.183533 11 O -0.635655 12 C 0.194588 13 C -0.159231 14 C -0.189528 17 C 0.210758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1453 Y= 1.4617 Z= 2.3332 Tot= 2.7571 N-N= 3.411187332986D+02 E-N=-6.108213811388D+02 KE=-3.439599493614D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.516 4.867 123.170 18.766 1.960 52.950 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 -0.000004016 -0.000000962 -0.000001445 2 6 -0.000000972 0.000006862 -0.000002474 3 6 0.000000251 -0.000004833 0.000003262 4 6 -0.000001542 -0.000000971 -0.000000717 5 1 -0.000000352 0.000000085 0.000000143 6 1 0.000000309 -0.000000984 0.000000167 7 1 0.000000347 0.000000773 0.000000459 8 1 -0.000000118 -0.000000817 -0.000000709 9 8 0.000001730 0.000002656 -0.000000752 10 16 -0.002155469 -0.000589537 0.002829742 11 8 0.000106488 -0.000063394 -0.000061807 12 6 0.000008722 -0.000002782 0.000002050 13 6 0.000005039 0.000002035 0.000007354 14 6 0.002150131 0.000594857 -0.002834109 15 1 -0.000004181 0.000001522 -0.000000308 16 1 -0.000000499 0.000001157 -0.000000795 17 6 -0.000102298 0.000057215 0.000060190 18 1 -0.000004164 -0.000001959 0.000001942 19 1 0.000000592 -0.000000924 -0.000002193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834109 RMS 0.000675992 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 0.008026270 RMS 0.001774986 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05899 0.00641 0.00792 0.00876 0.01096 Eigenvalues --- 0.01573 0.01696 0.01977 0.02269 0.02311 Eigenvalues --- 0.02556 0.02721 0.02898 0.03049 0.03303 Eigenvalues --- 0.03568 0.06388 0.07463 0.07983 0.08592 Eigenvalues --- 0.09521 0.10308 0.10818 0.10941 0.11154 Eigenvalues --- 0.11274 0.13807 0.14815 0.14981 0.16480 Eigenvalues --- 0.19298 0.22538 0.24847 0.26257 0.26366 Eigenvalues --- 0.26794 0.27207 0.27470 0.28000 0.28058 Eigenvalues --- 0.29954 0.40460 0.41503 0.43353 0.46198 Eigenvalues --- 0.49028 0.58236 0.64003 0.67007 0.70639 Eigenvalues --- 0.82865 Eigenvectors required to have negative eigenvalues: R12 D32 D38 D35 D30 1 0.67892 -0.30193 0.29022 0.24833 -0.23425 R11 R13 R15 A13 R16 1 -0.18090 0.16952 -0.14681 0.13953 -0.12176 RFO step: Lambda0=5.062593899D-04 Lambda=-9.14833566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02677485 RMS(Int)= 0.00033914 Iteration 2 RMS(Cart)= 0.00050623 RMS(Int)= 0.00009991 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00009991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55944 0.00018 0.00000 -0.00167 -0.00167 2.55777 R2 2.73593 0.00038 0.00000 0.00168 0.00168 2.73760 R3 2.05526 0.00000 0.00000 0.00045 0.00045 2.05571 R4 2.06041 0.00000 0.00000 0.00011 0.00011 2.06051 R5 2.75452 -0.00020 0.00000 0.00418 0.00418 2.75870 R6 2.55937 0.00021 0.00000 -0.00069 -0.00069 2.55868 R7 2.05862 0.00000 0.00000 0.00045 0.00045 2.05907 R8 2.76026 -0.00015 0.00000 -0.00009 -0.00009 2.76017 R9 2.05986 0.00000 0.00000 0.00016 0.00016 2.06002 R10 2.69137 0.00000 0.00000 0.00331 0.00331 2.69468 R11 2.74754 0.00033 0.00000 -0.00439 -0.00439 2.74315 R12 3.85224 -0.00214 0.00000 0.12291 0.12290 3.97515 R13 4.06562 -0.00040 0.00000 0.01560 0.01556 4.08118 R14 2.75552 -0.00158 0.00000 0.00425 0.00425 2.75978 R15 2.59569 0.00026 0.00000 0.00143 0.00143 2.59712 R16 2.59395 -0.00149 0.00000 -0.00857 -0.00857 2.58538 R17 2.04357 0.00000 0.00000 0.00241 0.00241 2.04598 R18 2.04480 0.00000 0.00000 0.00324 0.00324 2.04803 R19 2.04797 0.00000 0.00000 -0.00111 -0.00111 2.04686 R20 2.05074 -0.00012 0.00000 -0.00155 -0.00146 2.04929 A1 2.09759 0.00000 0.00000 0.00069 0.00069 2.09829 A2 2.12712 0.00000 0.00000 0.00023 0.00023 2.12735 A3 2.05845 0.00000 0.00000 -0.00093 -0.00093 2.05752 A4 2.11711 0.00029 0.00000 0.00089 0.00089 2.11800 A5 2.12330 -0.00059 0.00000 0.00055 0.00055 2.12385 A6 2.04271 0.00029 0.00000 -0.00143 -0.00143 2.04128 A7 2.11834 0.00024 0.00000 -0.00022 -0.00022 2.11813 A8 2.12200 -0.00047 0.00000 0.00042 0.00042 2.12242 A9 2.04283 0.00023 0.00000 -0.00019 -0.00019 2.04264 A10 2.10852 0.00004 0.00000 0.00006 0.00006 2.10858 A11 2.05399 -0.00002 0.00000 -0.00041 -0.00041 2.05358 A12 2.12066 -0.00002 0.00000 0.00035 0.00035 2.12101 A13 2.28457 0.00000 0.00000 -0.00759 -0.00759 2.27697 A14 2.13466 -0.00590 0.00000 -0.01537 -0.01568 2.11897 A15 1.99490 -0.00421 0.00000 -0.00702 -0.00660 1.98830 A16 2.05139 0.00033 0.00000 0.00067 0.00067 2.05205 A17 2.10223 0.00159 0.00000 -0.00024 -0.00024 2.10199 A18 2.12289 -0.00205 0.00000 -0.00066 -0.00066 2.12223 A19 2.06296 0.00065 0.00000 -0.00227 -0.00228 2.06068 A20 2.10347 0.00321 0.00000 -0.00068 -0.00069 2.10279 A21 2.10934 -0.00398 0.00000 0.00356 0.00356 2.11290 A22 2.12055 0.00000 0.00000 -0.00256 -0.00270 2.11785 A23 2.14806 0.00000 0.00000 -0.00484 -0.00497 2.14308 A24 1.96481 0.00000 0.00000 -0.00153 -0.00168 1.96313 A25 1.72231 -0.00803 0.00000 -0.01993 -0.01988 1.70243 A26 1.71999 0.00608 0.00000 0.02667 0.02671 1.74670 A27 2.12992 0.00055 0.00000 0.00327 0.00309 2.13301 A28 2.15861 0.00088 0.00000 0.00671 0.00623 2.16484 A29 1.98157 -0.00111 0.00000 -0.00289 -0.00321 1.97836 D1 3.12952 -0.00002 0.00000 -0.00003 -0.00003 3.12950 D2 -0.02483 -0.00040 0.00000 0.00136 0.00136 -0.02347 D3 -0.00486 0.00005 0.00000 0.00044 0.00044 -0.00442 D4 3.12398 -0.00033 0.00000 0.00182 0.00182 3.12580 D5 -0.00278 -0.00031 0.00000 0.00078 0.00078 -0.00199 D6 -3.13923 0.00014 0.00000 0.00087 0.00087 -3.13836 D7 3.13189 -0.00038 0.00000 0.00034 0.00034 3.13223 D8 -0.00457 0.00008 0.00000 0.00043 0.00043 -0.00414 D9 0.03912 0.00102 0.00000 -0.00393 -0.00393 0.03519 D10 3.05128 -0.00028 0.00000 0.00161 0.00160 3.05288 D11 -3.11471 0.00066 0.00000 -0.00259 -0.00259 -3.11730 D12 -0.10256 -0.00064 0.00000 0.00295 0.00294 -0.09961 D13 -3.12949 0.00076 0.00000 0.00106 0.00105 -3.12843 D14 0.00677 0.00029 0.00000 0.00096 0.00096 0.00773 D15 0.01501 0.00039 0.00000 -0.00028 -0.00028 0.01473 D16 -3.13192 -0.00008 0.00000 -0.00037 -0.00037 -3.13229 D17 0.00013 0.00024 0.00000 -0.00225 -0.00225 -0.00212 D18 -3.01958 0.00159 0.00000 -0.00002 -0.00003 -3.01961 D19 -3.13868 -0.00012 0.00000 -0.00352 -0.00353 3.14098 D20 0.12479 0.00123 0.00000 -0.00130 -0.00130 0.12349 D21 1.76913 0.00049 0.00000 0.01257 0.01274 1.78187 D22 2.34218 -0.00049 0.00000 0.00321 0.00304 2.34522 D23 -0.69849 0.00002 0.00000 0.00187 0.00158 -0.69691 D24 -2.87041 -0.00001 0.00000 -0.00354 -0.00341 -2.87382 D25 -0.02609 -0.00093 0.00000 0.00425 0.00424 -0.02184 D26 -3.03779 -0.00018 0.00000 -0.00098 -0.00099 -3.03878 D27 2.99209 -0.00202 0.00000 0.00203 0.00203 2.99412 D28 -0.01961 -0.00127 0.00000 -0.00320 -0.00321 -0.02282 D29 -0.02764 -0.00061 0.00000 -0.01857 -0.01855 -0.04619 D30 -2.81057 -0.00061 0.00000 0.01286 0.01284 -2.79773 D31 -3.04227 0.00061 0.00000 -0.01635 -0.01633 -3.05860 D32 0.45799 0.00061 0.00000 0.01508 0.01506 0.47305 D33 -1.95056 -0.00415 0.00000 -0.02949 -0.02948 -1.98004 D34 -0.10335 -0.00207 0.00000 -0.00950 -0.00952 -0.11287 D35 2.85380 0.00009 0.00000 0.03977 0.03977 2.89357 D36 1.05814 -0.00512 0.00000 -0.02425 -0.02423 1.03390 D37 2.90535 -0.00304 0.00000 -0.00426 -0.00427 2.90107 D38 -0.42069 -0.00088 0.00000 0.04501 0.04502 -0.37568 Item Value Threshold Converged? Maximum Force 0.008026 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.089799 0.001800 NO RMS Displacement 0.027088 0.001200 NO Predicted change in Energy=-2.090097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767558 0.204305 -0.780973 2 6 0 -1.908139 1.208610 -0.489824 3 6 0 -1.457641 -1.391409 0.514896 4 6 0 -2.534225 -1.128314 -0.262951 5 1 0 -3.642457 0.360377 -1.408330 6 1 0 -2.059842 2.215826 -0.878957 7 1 0 -1.266956 -2.392989 0.899256 8 1 0 -3.251132 -1.906257 -0.526013 9 8 0 1.797825 -1.410937 -1.155707 10 16 0 2.060335 -0.326395 -0.267886 11 8 0 1.791387 1.093056 -0.409355 12 6 0 -0.502201 -0.347963 0.877886 13 6 0 -0.746009 0.998809 0.368411 14 6 0 0.655484 -0.666151 1.546709 15 1 0 0.866174 -1.682120 1.855935 16 1 0 1.231790 0.064164 2.102654 17 6 0 0.162999 2.002536 0.563348 18 1 0 0.115706 2.938012 0.019412 19 1 0 0.914658 1.997339 1.345004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353513 0.000000 3 C 2.437511 2.823563 0.000000 4 C 1.448676 2.429952 1.353993 0.000000 5 H 1.087835 2.137993 3.397201 2.180888 0.000000 6 H 2.134638 1.090377 3.913772 3.433332 2.495515 7 H 3.438155 3.913077 1.089613 2.134502 4.306853 8 H 2.180211 3.392247 2.136626 1.090116 2.463585 9 O 4.857176 4.586894 3.659147 4.432105 5.726958 10 S 4.884000 4.260784 3.758080 4.664021 5.856118 11 O 4.659610 3.702205 4.193208 4.864858 5.573279 12 C 2.861583 2.504039 1.460619 2.457556 3.948385 13 C 2.457434 1.459839 2.498203 2.849734 3.457429 14 C 4.230013 3.772844 2.460881 3.696310 5.315855 15 H 4.869897 4.642814 2.698706 4.044638 5.929164 16 H 4.932518 4.229640 3.445680 4.604451 6.014403 17 C 3.691748 2.455423 3.761341 4.214263 4.589739 18 H 4.053022 2.710369 4.633013 4.861777 4.775609 19 H 4.614484 3.457871 4.219063 4.924431 5.570260 6 7 8 9 10 6 H 0.000000 7 H 5.003187 0.000000 8 H 4.305265 2.491035 0.000000 9 O 5.302037 3.818400 5.112126 0.000000 10 S 4.879769 4.087041 5.547458 1.425963 0.000000 11 O 4.038948 4.818551 5.868261 2.612865 1.451615 12 C 3.476457 2.183447 3.457722 3.248928 2.807107 13 C 2.182479 3.472387 3.938914 3.821113 3.168061 14 C 4.643558 2.664008 4.593005 3.026995 2.319870 15 H 5.588845 2.443524 4.761945 3.164096 2.788303 16 H 4.935027 3.705334 5.557792 3.621221 2.541355 17 C 2.658338 4.634463 5.302987 4.156875 3.116850 18 H 2.462038 5.577226 5.924529 4.808720 3.810574 19 H 3.720401 4.922714 6.007710 4.318552 3.051841 11 12 13 14 15 11 O 0.000000 12 C 2.999012 0.000000 13 C 2.655595 1.460411 0.000000 14 C 2.865531 1.374336 2.474805 0.000000 15 H 3.699887 2.146859 3.463992 1.082684 0.000000 16 H 2.771635 2.162551 2.791568 1.083773 1.801126 17 C 2.103558 2.462980 1.368125 2.886422 3.967610 18 H 2.528955 3.452017 2.150550 3.951454 5.028085 19 H 2.159667 2.779591 2.169933 2.683661 3.715081 16 17 18 19 16 H 0.000000 17 C 2.696120 0.000000 18 H 3.720826 1.083152 0.000000 19 H 2.100422 1.084437 1.811183 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 -2.778334 0.146602 -0.765521 2 6 0 -1.936712 1.172346 -0.498090 3 6 0 -1.424954 -1.401979 0.542807 4 6 0 -2.513576 -1.172750 -0.228980 5 1 0 -3.661811 0.275246 -1.387054 6 1 0 -2.112151 2.170065 -0.901449 7 1 0 -1.210699 -2.393360 0.940944 8 1 0 -3.217023 -1.968916 -0.473187 9 8 0 1.815070 -1.382813 -1.157556 10 16 0 2.063686 -0.279370 -0.289239 11 8 0 1.764965 1.132015 -0.450311 12 6 0 -0.487475 -0.334054 0.880563 13 6 0 -0.762914 0.999372 0.352445 14 6 0 0.682354 -0.618457 1.543447 15 1 0 0.916222 -1.625010 1.866500 16 1 0 1.248830 0.131906 2.082543 17 6 0 0.127430 2.024011 0.523227 18 1 0 0.056425 2.949658 -0.034764 19 1 0 0.886049 2.046166 1.297830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580566 0.8118760 0.6893705 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 341.1310188032 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_TS(8).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.010785 -0.002409 -0.006996 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540509077928E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.000041418 -0.000117061 0.000003711 2 6 0.000105176 0.000038585 0.000115849 3 6 0.000096268 0.000053270 0.000077851 4 6 -0.000059656 0.000080046 -0.000062153 5 1 0.000004783 -0.000000362 -0.000000052 6 1 -0.000001504 -0.000001923 0.000000162 7 1 0.000001940 -0.000001998 -0.000005595 8 1 0.000001592 -0.000001024 -0.000000067 9 8 -0.000020305 -0.000064974 -0.000073740 10 16 0.000256046 -0.000279631 -0.000102149 11 8 -0.000081729 0.000478452 -0.000045707 12 6 -0.000444099 0.000135185 -0.000142620 13 6 -0.000406594 -0.000430183 -0.000065801 14 6 0.000288647 -0.000040381 0.000040351 15 1 -0.000079897 -0.000063564 0.000144434 16 1 -0.000068531 0.000034271 0.000150137 17 6 0.000589641 0.000034718 -0.000208028 18 1 -0.000106064 0.000141808 0.000060784 19 1 -0.000034295 0.000004764 0.000112633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589641 RMS 0.000170311 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 0.000845318 RMS 0.000188542 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.06095 0.00640 0.00792 0.00875 0.01096 Eigenvalues --- 0.01568 0.01708 0.01968 0.02274 0.02310 Eigenvalues --- 0.02642 0.02719 0.02876 0.03049 0.03279 Eigenvalues --- 0.03569 0.06383 0.07488 0.07988 0.08584 Eigenvalues --- 0.09524 0.10307 0.10818 0.10941 0.11154 Eigenvalues --- 0.11274 0.13807 0.14815 0.14982 0.16480 Eigenvalues --- 0.19302 0.22632 0.24883 0.26257 0.26366 Eigenvalues --- 0.26795 0.27204 0.27471 0.28004 0.28058 Eigenvalues --- 0.29955 0.40461 0.41519 0.43369 0.46197 Eigenvalues --- 0.49081 0.58361 0.64003 0.67007 0.70644 Eigenvalues --- 0.83128 Eigenvectors required to have negative eigenvalues: R12 D32 D38 D35 D30 1 0.68479 -0.29513 0.29219 0.24755 -0.22677 R11 R13 R15 A13 R14 1 -0.17891 0.16963 -0.14571 0.13672 0.11973 RFO step: Lambda0=1.766359984D-07 Lambda=-7.74346741D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233885 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55777 0.00005 0.00000 0.00017 0.00017 2.55794 R2 2.73760 -0.00011 0.00000 -0.00012 -0.00012 2.73748 R3 2.05571 0.00000 0.00000 -0.00004 -0.00004 2.05567 R4 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R5 2.75870 -0.00008 0.00000 -0.00044 -0.00044 2.75826 R6 2.55868 0.00004 0.00000 0.00009 0.00009 2.55877 R7 2.05907 0.00000 0.00000 -0.00003 -0.00003 2.05904 R8 2.76017 -0.00007 0.00000 -0.00012 -0.00012 2.76006 R9 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R10 2.69468 0.00010 0.00000 -0.00016 -0.00016 2.69452 R11 2.74315 0.00036 0.00000 0.00059 0.00059 2.74375 R12 3.97515 0.00013 0.00000 -0.00326 -0.00326 3.97189 R13 4.08118 0.00003 0.00000 0.00030 0.00030 4.08148 R14 2.75978 -0.00004 0.00000 -0.00028 -0.00028 2.75950 R15 2.59712 0.00030 0.00000 -0.00001 -0.00001 2.59711 R16 2.58538 0.00060 0.00000 0.00077 0.00077 2.58615 R17 2.04598 0.00009 0.00000 0.00005 0.00005 2.04603 R18 2.04803 0.00006 0.00000 -0.00009 -0.00009 2.04794 R19 2.04686 0.00010 0.00000 0.00024 0.00024 2.04710 R20 2.04929 0.00006 0.00000 0.00025 0.00025 2.04954 A1 2.09829 -0.00002 0.00000 -0.00003 -0.00003 2.09826 A2 2.12735 0.00001 0.00000 -0.00004 -0.00004 2.12731 A3 2.05752 0.00001 0.00000 0.00007 0.00007 2.05759 A4 2.11800 -0.00002 0.00000 -0.00004 -0.00004 2.11796 A5 2.12385 0.00005 0.00000 -0.00012 -0.00012 2.12373 A6 2.04128 -0.00002 0.00000 0.00017 0.00017 2.04145 A7 2.11813 -0.00001 0.00000 0.00002 0.00002 2.11814 A8 2.12242 0.00003 0.00000 -0.00012 -0.00012 2.12230 A9 2.04264 -0.00001 0.00000 0.00010 0.00010 2.04274 A10 2.10858 -0.00002 0.00000 0.00004 0.00004 2.10863 A11 2.05358 0.00001 0.00000 0.00002 0.00002 2.05360 A12 2.12101 0.00001 0.00000 -0.00006 -0.00006 2.12094 A13 2.27697 -0.00004 0.00000 0.00005 0.00005 2.27702 A14 2.11897 0.00047 0.00000 -0.00081 -0.00081 2.11816 A15 1.98830 0.00030 0.00000 -0.00160 -0.00160 1.98671 A16 2.05205 0.00001 0.00000 0.00000 0.00000 2.05205 A17 2.10199 -0.00009 0.00000 0.00032 0.00032 2.10231 A18 2.12223 0.00010 0.00000 -0.00023 -0.00023 2.12200 A19 2.06068 -0.00003 0.00000 0.00025 0.00025 2.06093 A20 2.10279 -0.00023 0.00000 0.00044 0.00044 2.10323 A21 2.11290 0.00028 0.00000 -0.00057 -0.00057 2.11233 A22 2.11785 -0.00005 0.00000 -0.00007 -0.00007 2.11777 A23 2.14308 -0.00005 0.00000 0.00004 0.00004 2.14312 A24 1.96313 0.00002 0.00000 -0.00016 -0.00016 1.96297 A25 1.70243 0.00085 0.00000 0.00218 0.00218 1.70460 A26 1.74670 -0.00053 0.00000 0.00071 0.00071 1.74741 A27 2.13301 -0.00005 0.00000 0.00003 0.00003 2.13304 A28 2.16484 -0.00012 0.00000 -0.00084 -0.00085 2.16400 A29 1.97836 0.00012 0.00000 0.00021 0.00021 1.97857 D1 3.12950 0.00000 0.00000 -0.00009 -0.00009 3.12941 D2 -0.02347 0.00004 0.00000 0.00008 0.00008 -0.02339 D3 -0.00442 0.00000 0.00000 -0.00008 -0.00008 -0.00450 D4 3.12580 0.00004 0.00000 0.00009 0.00009 3.12589 D5 -0.00199 0.00003 0.00000 0.00038 0.00038 -0.00162 D6 -3.13836 -0.00001 0.00000 0.00036 0.00036 -3.13800 D7 3.13223 0.00004 0.00000 0.00037 0.00037 3.13259 D8 -0.00414 -0.00001 0.00000 0.00035 0.00035 -0.00379 D9 0.03519 -0.00011 0.00000 -0.00087 -0.00087 0.03432 D10 3.05288 0.00003 0.00000 0.00023 0.00023 3.05311 D11 -3.11730 -0.00007 0.00000 -0.00071 -0.00071 -3.11801 D12 -0.09961 0.00007 0.00000 0.00039 0.00039 -0.09922 D13 -3.12843 -0.00008 0.00000 0.00007 0.00007 -3.12836 D14 0.00773 -0.00003 0.00000 0.00009 0.00009 0.00782 D15 0.01473 -0.00004 0.00000 0.00000 0.00000 0.01473 D16 -3.13229 0.00001 0.00000 0.00002 0.00002 -3.13227 D17 -0.00212 -0.00003 0.00000 -0.00079 -0.00079 -0.00291 D18 -3.01961 -0.00016 0.00000 -0.00159 -0.00159 -3.02120 D19 3.14098 0.00001 0.00000 -0.00086 -0.00086 3.14012 D20 0.12349 -0.00013 0.00000 -0.00166 -0.00166 0.12183 D21 1.78187 -0.00003 0.00000 -0.00034 -0.00034 1.78153 D22 2.34522 0.00004 0.00000 -0.00068 -0.00068 2.34454 D23 -0.69691 0.00005 0.00000 -0.00063 -0.00063 -0.69754 D24 -2.87382 0.00000 0.00000 -0.00154 -0.00154 -2.87535 D25 -0.02184 0.00010 0.00000 0.00119 0.00119 -0.02065 D26 -3.03878 0.00000 0.00000 0.00001 0.00001 -3.03877 D27 2.99412 0.00022 0.00000 0.00204 0.00204 2.99616 D28 -0.02282 0.00012 0.00000 0.00086 0.00086 -0.02196 D29 -0.04619 -0.00007 0.00000 -0.00122 -0.00122 -0.04741 D30 -2.79773 0.00020 0.00000 -0.00056 -0.00056 -2.79829 D31 -3.05860 -0.00020 0.00000 -0.00207 -0.00207 -3.06067 D32 0.47305 0.00007 0.00000 -0.00141 -0.00141 0.47163 D33 -1.98004 0.00038 0.00000 0.00133 0.00133 -1.97870 D34 -0.11287 0.00030 0.00000 0.00374 0.00374 -0.10913 D35 2.89357 -0.00011 0.00000 -0.00198 -0.00198 2.89159 D36 1.03390 0.00050 0.00000 0.00253 0.00253 1.03643 D37 2.90107 0.00042 0.00000 0.00493 0.00493 2.90600 D38 -0.37568 0.00000 0.00000 -0.00079 -0.00079 -0.37646 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.008678 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-3.783309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767817 0.204058 -0.780850 2 6 0 -1.907653 1.208026 -0.490319 3 6 0 -1.458531 -1.391852 0.515447 4 6 0 -2.535044 -1.128455 -0.262483 5 1 0 -3.642820 0.360470 -1.407941 6 1 0 -2.058905 2.215164 -0.879808 7 1 0 -1.268248 -2.393412 0.900011 8 1 0 -3.252279 -1.906179 -0.525283 9 8 0 1.800567 -1.408040 -1.159459 10 16 0 2.062805 -0.323912 -0.271185 11 8 0 1.792552 1.095723 -0.411523 12 6 0 -0.502744 -0.348675 0.878054 13 6 0 -0.745513 0.997667 0.367370 14 6 0 0.654074 -0.666396 1.548581 15 1 0 0.863372 -1.681850 1.860528 16 1 0 1.230410 0.064530 2.103595 17 6 0 0.164686 2.000858 0.562377 18 1 0 0.116128 2.937932 0.021054 19 1 0 0.915158 1.994844 1.345352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353603 0.000000 3 C 2.437528 2.823586 0.000000 4 C 1.448613 2.429953 1.354043 0.000000 5 H 1.087814 2.138034 3.397230 2.180858 0.000000 6 H 2.134688 1.090370 3.913789 3.433305 2.495516 7 H 3.438147 3.913082 1.089596 2.134544 4.306867 8 H 2.180165 3.392273 2.136629 1.090113 2.463596 9 O 4.859253 4.587204 3.664327 4.436244 5.728860 10 S 4.886044 4.261384 3.762857 4.667717 5.857880 11 O 4.661377 3.702747 4.197242 4.867984 5.574650 12 C 2.861473 2.503903 1.460558 2.457463 3.948258 13 C 2.457221 1.459606 2.498024 2.849479 3.457187 14 C 4.230044 3.772666 2.461047 3.696474 5.315898 15 H 4.870222 4.642892 2.698995 4.045078 5.929564 16 H 4.932069 4.228878 3.445818 4.604365 6.013887 17 C 3.692198 2.455879 3.761318 4.214444 4.590222 18 H 4.053918 2.711046 4.633682 4.862573 4.776508 19 H 4.614320 3.457894 4.218157 4.923821 5.570185 6 7 8 9 10 6 H 0.000000 7 H 5.003186 0.000000 8 H 4.305264 2.491032 0.000000 9 O 5.301069 3.824918 5.116794 0.000000 10 S 4.879122 4.092731 5.551420 1.425879 0.000000 11 O 4.038089 4.823140 5.871514 2.613101 1.451928 12 C 3.476347 2.183444 3.457617 3.252530 2.811300 13 C 2.182373 3.472229 3.938659 3.821146 3.168750 14 C 4.643352 2.664310 4.593209 3.032814 2.326665 15 H 5.588906 2.443914 4.762458 3.173898 2.797648 16 H 4.934117 3.705858 5.557805 3.625060 2.546242 17 C 2.658982 4.634318 5.303169 4.154685 3.114842 18 H 2.462665 5.577840 5.925375 4.808162 3.809802 19 H 3.720878 4.921623 6.007061 4.317134 3.050724 11 12 13 14 15 11 O 0.000000 12 C 3.002945 0.000000 13 C 2.656701 1.460264 0.000000 14 C 2.871098 1.374329 2.474511 0.000000 15 H 3.706818 2.146832 3.463791 1.082712 0.000000 16 H 2.775821 2.162524 2.790966 1.083723 1.801011 17 C 2.101832 2.462807 1.368533 2.885540 3.966824 18 H 2.528094 3.452425 2.151044 3.951444 5.028363 19 H 2.159826 2.778649 2.169939 2.681727 3.712973 16 17 18 19 16 H 0.000000 17 C 2.694528 0.000000 18 H 3.719549 1.083281 0.000000 19 H 2.097719 1.084570 1.811527 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 -2.778169 0.150310 -0.767346 2 6 0 -1.934738 1.174310 -0.498480 3 6 0 -1.428947 -1.401684 0.541263 4 6 0 -2.516329 -1.169872 -0.231587 5 1 0 -3.660882 0.281142 -1.389471 6 1 0 -2.107947 2.172622 -0.901317 7 1 0 -1.216859 -2.393764 0.938775 8 1 0 -3.220889 -1.964619 -0.477183 9 8 0 1.816545 -1.381653 -1.159817 10 16 0 2.065391 -0.279894 -0.289568 11 8 0 1.767430 1.132237 -0.448311 12 6 0 -0.490080 -0.335643 0.880844 13 6 0 -0.762113 0.998290 0.352647 14 6 0 0.677761 -0.621843 1.546439 15 1 0 0.908547 -1.628525 1.871391 16 1 0 1.244639 0.127781 2.086041 17 6 0 0.130602 2.021045 0.525606 18 1 0 0.060182 2.949000 -0.028866 19 1 0 0.887217 2.040533 1.302424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574437 0.8107228 0.6889813 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 341.0640665874 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_TS(8).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000700 0.000363 0.000473 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540816591825E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 0.000001314 0.000002885 -0.000000084 2 6 -0.000000928 -0.000002273 -0.000001263 3 6 -0.000003846 -0.000005170 -0.000005820 4 6 0.000002603 -0.000002111 0.000002480 5 1 -0.000000016 0.000000179 0.000000097 6 1 -0.000000191 -0.000000135 -0.000000093 7 1 -0.000000390 0.000000579 0.000000965 8 1 -0.000000008 0.000000054 0.000000134 9 8 0.000001074 0.000008445 0.000013114 10 16 -0.000049829 -0.000006524 0.000048685 11 8 -0.000017334 -0.000022758 0.000027830 12 6 0.000044302 -0.000008108 -0.000003098 13 6 -0.000004025 0.000024282 0.000010697 14 6 -0.000011931 0.000018608 -0.000023726 15 1 0.000018666 0.000013455 -0.000028823 16 1 0.000010886 -0.000011179 -0.000022556 17 6 0.000027289 -0.000006434 -0.000011045 18 1 -0.000010630 -0.000005679 -0.000005738 19 1 -0.000007003 0.000001883 -0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049829 RMS 0.000015621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216493 RMS 0.000047760 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.06496 0.00462 0.00793 0.00871 0.01095 Eigenvalues --- 0.01491 0.01666 0.01933 0.02232 0.02290 Eigenvalues --- 0.02445 0.02729 0.02857 0.03039 0.03236 Eigenvalues --- 0.03518 0.06332 0.07639 0.08009 0.08584 Eigenvalues --- 0.09578 0.10307 0.10819 0.10941 0.11154 Eigenvalues --- 0.11274 0.13806 0.14816 0.14990 0.16481 Eigenvalues --- 0.19337 0.23167 0.25233 0.26257 0.26369 Eigenvalues --- 0.26807 0.27204 0.27474 0.28039 0.28079 Eigenvalues --- 0.30007 0.40470 0.41597 0.43483 0.46193 Eigenvalues --- 0.49297 0.59022 0.64003 0.67016 0.70675 Eigenvalues --- 0.84583 Eigenvectors required to have negative eigenvalues: R12 D38 D35 D32 D30 1 0.70478 0.29033 0.26289 -0.25482 -0.19696 R11 R13 R15 A13 D29 1 -0.18027 0.16074 -0.14220 0.13174 0.12592 RFO step: Lambda0=2.585887590D-07 Lambda=-4.30460495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059695 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55794 0.00000 0.00000 -0.00004 -0.00004 2.55790 R2 2.73748 0.00001 0.00000 0.00004 0.00004 2.73753 R3 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R4 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R5 2.75826 0.00000 0.00000 0.00009 0.00009 2.75835 R6 2.55877 0.00000 0.00000 -0.00003 -0.00003 2.55874 R7 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R8 2.76006 0.00000 0.00000 0.00005 0.00005 2.76011 R9 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R10 2.69452 -0.00001 0.00000 -0.00001 -0.00001 2.69451 R11 2.74375 0.00000 0.00000 -0.00019 -0.00019 2.74356 R12 3.97189 -0.00007 0.00000 0.00201 0.00201 3.97389 R13 4.08148 -0.00002 0.00000 0.00007 0.00007 4.08155 R14 2.75950 -0.00003 0.00000 0.00012 0.00012 2.75962 R15 2.59711 -0.00003 0.00000 -0.00008 -0.00008 2.59702 R16 2.58615 -0.00005 0.00000 -0.00017 -0.00017 2.58599 R17 2.04603 -0.00002 0.00000 -0.00001 -0.00001 2.04602 R18 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R19 2.04710 0.00000 0.00000 -0.00001 -0.00001 2.04710 R20 2.04954 -0.00001 0.00000 -0.00006 -0.00006 2.04948 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A4 2.11796 0.00001 0.00000 0.00000 0.00000 2.11796 A5 2.12373 -0.00001 0.00000 0.00004 0.00004 2.12377 A6 2.04145 0.00001 0.00000 -0.00004 -0.00004 2.04141 A7 2.11814 0.00001 0.00000 0.00000 0.00000 2.11814 A8 2.12230 -0.00001 0.00000 0.00003 0.00003 2.12233 A9 2.04274 0.00001 0.00000 -0.00003 -0.00003 2.04271 A10 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A11 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A12 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A13 2.27702 0.00001 0.00000 0.00012 0.00012 2.27714 A14 2.11816 -0.00013 0.00000 0.00004 0.00004 2.11820 A15 1.98671 -0.00009 0.00000 0.00026 0.00026 1.98697 A16 2.05205 0.00001 0.00000 -0.00001 -0.00001 2.05205 A17 2.10231 0.00004 0.00000 -0.00007 -0.00007 2.10224 A18 2.12200 -0.00005 0.00000 0.00008 0.00008 2.12208 A19 2.06093 0.00001 0.00000 -0.00006 -0.00006 2.06087 A20 2.10323 0.00008 0.00000 -0.00005 -0.00005 2.10318 A21 2.11233 -0.00010 0.00000 0.00010 0.00010 2.11243 A22 2.11777 0.00001 0.00000 0.00008 0.00008 2.11786 A23 2.14312 0.00001 0.00000 0.00006 0.00006 2.14318 A24 1.96297 -0.00001 0.00000 0.00002 0.00002 1.96299 A25 1.70460 -0.00022 0.00000 -0.00034 -0.00034 1.70427 A26 1.74741 0.00017 0.00000 0.00067 0.00067 1.74807 A27 2.13304 0.00000 0.00000 -0.00010 -0.00010 2.13295 A28 2.16400 0.00003 0.00000 0.00016 0.00016 2.16415 A29 1.97857 -0.00002 0.00000 0.00001 0.00001 1.97858 D1 3.12941 0.00000 0.00000 0.00001 0.00001 3.12941 D2 -0.02339 -0.00001 0.00000 0.00002 0.00002 -0.02337 D3 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D4 3.12589 -0.00001 0.00000 0.00002 0.00002 3.12591 D5 -0.00162 -0.00001 0.00000 0.00005 0.00005 -0.00156 D6 -3.13800 0.00000 0.00000 0.00005 0.00005 -3.13796 D7 3.13259 -0.00001 0.00000 0.00006 0.00006 3.13265 D8 -0.00379 0.00000 0.00000 0.00005 0.00005 -0.00374 D9 0.03432 0.00003 0.00000 -0.00014 -0.00014 0.03418 D10 3.05311 -0.00001 0.00000 -0.00022 -0.00022 3.05289 D11 -3.11801 0.00002 0.00000 -0.00013 -0.00013 -3.11814 D12 -0.09922 -0.00002 0.00000 -0.00020 -0.00020 -0.09943 D13 -3.12836 0.00002 0.00000 -0.00003 -0.00003 -3.12839 D14 0.00782 0.00001 0.00000 -0.00002 -0.00002 0.00780 D15 0.01473 0.00001 0.00000 0.00000 0.00000 0.01473 D16 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D17 -0.00291 0.00001 0.00000 -0.00012 -0.00012 -0.00303 D18 -3.02120 0.00004 0.00000 -0.00019 -0.00019 -3.02139 D19 3.14012 0.00000 0.00000 -0.00009 -0.00009 3.14002 D20 0.12183 0.00004 0.00000 -0.00017 -0.00017 0.12166 D21 1.78153 0.00001 0.00000 0.00004 0.00004 1.78157 D22 2.34454 -0.00001 0.00000 0.00000 0.00000 2.34455 D23 -0.69754 -0.00002 0.00000 0.00020 0.00020 -0.69734 D24 -2.87535 0.00000 0.00000 0.00021 0.00021 -2.87514 D25 -0.02065 -0.00003 0.00000 0.00019 0.00019 -0.02047 D26 -3.03877 0.00000 0.00000 0.00027 0.00027 -3.03850 D27 2.99616 -0.00006 0.00000 0.00025 0.00025 2.99640 D28 -0.02196 -0.00003 0.00000 0.00033 0.00033 -0.02162 D29 -0.04741 0.00001 0.00000 0.00024 0.00024 -0.04717 D30 -2.79829 -0.00004 0.00000 -0.00029 -0.00029 -2.79858 D31 -3.06067 0.00005 0.00000 0.00017 0.00017 -3.06050 D32 0.47163 0.00000 0.00000 -0.00036 -0.00036 0.47127 D33 -1.97870 -0.00012 0.00000 -0.00064 -0.00064 -1.97935 D34 -0.10913 -0.00006 0.00000 -0.00009 -0.00009 -0.10922 D35 2.89159 0.00000 0.00000 0.00060 0.00060 2.89219 D36 1.03643 -0.00015 0.00000 -0.00073 -0.00073 1.03570 D37 2.90600 -0.00009 0.00000 -0.00018 -0.00018 2.90582 D38 -0.37646 -0.00003 0.00000 0.00051 0.00051 -0.37595 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002113 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-8.593557D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767968 0.204198 -0.780714 2 6 0 -1.908004 1.208260 -0.490023 3 6 0 -1.458253 -1.391784 0.515063 4 6 0 -2.534859 -1.128427 -0.262719 5 1 0 -3.643081 0.360575 -1.407667 6 1 0 -2.059521 2.215469 -0.879230 7 1 0 -1.267728 -2.393403 0.899365 8 1 0 -3.251944 -1.906232 -0.525692 9 8 0 1.800562 -1.409158 -1.158485 10 16 0 2.062795 -0.324745 -0.270565 11 8 0 1.792988 1.094827 -0.411369 12 6 0 -0.502643 -0.348494 0.877919 13 6 0 -0.745655 0.997969 0.367481 14 6 0 0.654111 -0.666215 1.548465 15 1 0 0.863664 -1.681712 1.860079 16 1 0 1.230512 0.064672 2.103467 17 6 0 0.164358 2.001234 0.562362 18 1 0 0.115512 2.938260 0.020988 19 1 0 0.915354 1.995205 1.344790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.437530 2.823597 0.000000 4 C 1.448636 2.429962 1.354025 0.000000 5 H 1.087818 2.138021 3.397224 2.180869 0.000000 6 H 2.134669 1.090372 3.913803 3.433318 2.495504 7 H 3.438156 3.913097 1.089600 2.134532 4.306866 8 H 2.180180 3.392271 2.136622 1.090113 2.463591 9 O 4.859742 4.588156 3.663460 4.435885 5.729511 10 S 4.886338 4.262102 3.762122 4.667375 5.858301 11 O 4.661755 3.703566 4.196675 4.867773 5.575176 12 C 2.861508 2.503954 1.460585 2.457489 3.948295 13 C 2.457270 1.459654 2.498098 2.849555 3.457239 14 C 4.230049 3.772734 2.460986 3.696425 5.315908 15 H 4.870236 4.642958 2.698967 4.045041 5.929575 16 H 4.932120 4.228979 3.445830 4.604383 6.013945 17 C 3.692117 2.455811 3.761339 4.214417 4.590138 18 H 4.053674 2.710839 4.633586 4.862396 4.776247 19 H 4.614362 3.457915 4.218311 4.923935 5.570222 6 7 8 9 10 6 H 0.000000 7 H 5.003203 0.000000 8 H 4.305262 2.491031 0.000000 9 O 5.302466 3.823334 5.116182 0.000000 10 S 4.880231 4.091511 5.550913 1.425875 0.000000 11 O 4.039377 4.822214 5.871180 2.613078 1.451828 12 C 3.476398 2.183453 3.457647 3.252184 2.810881 13 C 2.182393 3.472300 3.938734 3.821787 3.169238 14 C 4.643448 2.664202 4.593151 3.032143 2.325911 15 H 5.588994 2.443830 4.762409 3.172348 2.796233 16 H 4.934240 3.705832 5.557818 3.624564 2.545657 17 C 2.658895 4.634358 5.303138 4.155628 3.115768 18 H 2.462435 5.577771 5.925176 4.809427 3.811052 19 H 3.720842 4.921802 6.007186 4.317368 3.050928 11 12 13 14 15 11 O 0.000000 12 C 3.002559 0.000000 13 C 2.657198 1.460330 0.000000 14 C 2.870411 1.374285 2.474586 0.000000 15 H 3.705710 2.146836 3.463878 1.082705 0.000000 16 H 2.775248 2.162522 2.791044 1.083725 1.801020 17 C 2.102894 2.462862 1.368445 2.885748 3.967013 18 H 2.529646 3.452419 2.150905 3.951647 5.028532 19 H 2.159865 2.778779 2.169923 2.681956 3.713208 16 17 18 19 16 H 0.000000 17 C 2.694803 0.000000 18 H 3.719873 1.083277 0.000000 19 H 2.098064 1.084540 1.811506 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 -2.778543 0.149107 -0.766951 2 6 0 -1.935749 1.173683 -0.498399 3 6 0 -1.427934 -1.401904 0.541397 4 6 0 -2.515652 -1.170891 -0.231188 5 1 0 -3.661536 0.279289 -1.388822 6 1 0 -2.109763 2.171855 -0.901242 7 1 0 -1.215068 -2.393815 0.938925 8 1 0 -3.219730 -1.966129 -0.476579 9 8 0 1.817000 -1.382058 -1.158882 10 16 0 2.065466 -0.279623 -0.289387 11 8 0 1.767255 1.132255 -0.448999 12 6 0 -0.489688 -0.335198 0.880720 13 6 0 -0.762686 0.998558 0.352390 14 6 0 0.678342 -0.620635 1.546221 15 1 0 0.909912 -1.627147 1.871120 16 1 0 1.245026 0.129390 2.085472 17 6 0 0.129389 2.021857 0.524738 18 1 0 0.058147 2.949546 -0.030065 19 1 0 0.886652 2.041938 1.300867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575059 0.8107656 0.6888919 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 341.0633621827 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_TS(8).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 -0.000036 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825149506E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 -0.000000634 -0.000001962 0.000000135 2 6 0.000001891 0.000000883 0.000002089 3 6 0.000001283 0.000000108 0.000000566 4 6 -0.000000692 0.000001199 -0.000000983 5 1 0.000000128 -0.000000042 -0.000000054 6 1 -0.000000014 -0.000000039 0.000000041 7 1 -0.000000135 0.000000097 0.000000243 8 1 -0.000000015 0.000000042 0.000000058 9 8 0.000000065 0.000000448 0.000000558 10 16 -0.000001861 -0.000008382 0.000003300 11 8 -0.000002190 0.000008312 0.000001972 12 6 -0.000002257 0.000000934 -0.000003381 13 6 -0.000007389 -0.000006172 0.000001691 14 6 0.000003751 0.000002497 -0.000001420 15 1 0.000000121 0.000000564 -0.000001193 16 1 -0.000000710 -0.000000661 -0.000000178 17 6 0.000013334 0.000000907 -0.000004979 18 1 -0.000003477 0.000001647 -0.000000003 19 1 -0.000001198 -0.000000381 0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013334 RMS 0.000003081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009505 RMS 0.000002732 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.05816 0.00407 0.00783 0.00860 0.01092 Eigenvalues --- 0.01432 0.01681 0.01889 0.02222 0.02285 Eigenvalues --- 0.02450 0.02711 0.02804 0.03038 0.03201 Eigenvalues --- 0.03519 0.06299 0.07635 0.07993 0.08583 Eigenvalues --- 0.09579 0.10306 0.10818 0.10941 0.11153 Eigenvalues --- 0.11274 0.13808 0.14816 0.14987 0.16481 Eigenvalues --- 0.19337 0.23073 0.25148 0.26257 0.26368 Eigenvalues --- 0.26802 0.27201 0.27474 0.28036 0.28072 Eigenvalues --- 0.29960 0.40465 0.41598 0.43461 0.46182 Eigenvalues --- 0.49301 0.59014 0.64003 0.67010 0.70673 Eigenvalues --- 0.84543 Eigenvectors required to have negative eigenvalues: R12 D38 D32 D35 D30 1 0.68837 0.27941 -0.26847 0.26042 -0.20894 R11 R13 D29 R15 A13 1 -0.17833 0.16045 0.14651 -0.14277 0.14002 RFO step: Lambda0=2.825792062D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R5 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R6 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R7 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R10 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R11 2.74356 0.00001 0.00000 -0.00001 -0.00001 2.74355 R12 3.97389 0.00000 0.00000 0.00024 0.00024 3.97413 R13 4.08155 0.00000 0.00000 -0.00002 -0.00002 4.08154 R14 2.75962 -0.00001 0.00000 0.00001 0.00001 2.75963 R15 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R16 2.58599 0.00001 0.00000 -0.00001 -0.00001 2.58598 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A5 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A8 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A9 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A10 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A11 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A12 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A13 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A14 2.11820 -0.00001 0.00000 -0.00003 -0.00003 2.11817 A15 1.98697 -0.00001 0.00000 0.00000 0.00000 1.98697 A16 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A17 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A18 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A20 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A21 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A22 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A23 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A24 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A25 1.70427 -0.00001 0.00000 0.00001 0.00001 1.70427 A26 1.74807 0.00001 0.00000 0.00012 0.00012 1.74819 A27 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13293 A28 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A29 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 D1 3.12941 0.00000 0.00000 0.00000 0.00000 3.12942 D2 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D3 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D5 -0.00156 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D7 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D8 -0.00374 0.00000 0.00000 0.00001 0.00001 -0.00373 D9 0.03418 0.00000 0.00000 -0.00005 -0.00005 0.03413 D10 3.05289 0.00000 0.00000 -0.00004 -0.00004 3.05284 D11 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D12 -0.09943 0.00000 0.00000 -0.00004 -0.00004 -0.09946 D13 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D14 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 D15 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D16 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D17 -0.00303 0.00000 0.00000 -0.00003 -0.00003 -0.00306 D18 -3.02139 0.00000 0.00000 -0.00006 -0.00006 -3.02145 D19 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D20 0.12166 0.00000 0.00000 -0.00006 -0.00006 0.12161 D21 1.78157 0.00000 0.00000 -0.00002 -0.00002 1.78156 D22 2.34455 0.00000 0.00000 -0.00002 -0.00002 2.34452 D23 -0.69734 0.00000 0.00000 0.00005 0.00005 -0.69729 D24 -2.87514 0.00000 0.00000 0.00004 0.00004 -2.87510 D25 -0.02047 0.00000 0.00000 0.00006 0.00006 -0.02041 D26 -3.03850 0.00000 0.00000 0.00005 0.00005 -3.03844 D27 2.99640 0.00000 0.00000 0.00009 0.00009 2.99649 D28 -0.02162 0.00000 0.00000 0.00008 0.00008 -0.02154 D29 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D30 -2.79858 0.00000 0.00000 -0.00004 -0.00004 -2.79862 D31 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D32 0.47127 0.00000 0.00000 -0.00008 -0.00008 0.47120 D33 -1.97935 -0.00001 0.00000 -0.00008 -0.00008 -1.97943 D34 -0.10922 0.00000 0.00000 0.00006 0.00006 -0.10916 D35 2.89219 0.00000 0.00000 0.00005 0.00005 2.89224 D36 1.03570 -0.00001 0.00000 -0.00008 -0.00008 1.03562 D37 2.90582 0.00000 0.00000 0.00006 0.00006 2.90588 D38 -0.37595 0.00000 0.00000 0.00006 0.00006 -0.37590 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy= 3.364139D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4597 -DE/DX = 0.0 ! ! R6 R(3,4) 1.354 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4259 -DE/DX = 0.0 ! ! R11 R(10,11) 1.4518 -DE/DX = 0.0 ! ! R12 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R13 R(11,19) 2.1599 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4603 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3743 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3684 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0827 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0833 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.222 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.8865 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.8901 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.35 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.6829 -DE/DX = 0.0 ! ! A6 A(6,2,13) 116.9642 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3608 -DE/DX = 0.0 ! ! A8 A(4,3,12) 121.6003 -DE/DX = 0.0 ! ! A9 A(7,3,12) 117.0388 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.8151 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.6622 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.5221 -DE/DX = 0.0 ! ! A13 A(9,10,11) 130.4704 -DE/DX = 0.0 ! ! A14 A(10,11,17) 121.3639 -DE/DX = 0.0 ! ! A15 A(10,11,19) 113.8449 -DE/DX = 0.0 ! ! A16 A(3,12,13) 117.5737 -DE/DX = 0.0 ! ! A17 A(3,12,14) 120.4497 -DE/DX = 0.0 ! ! A18 A(13,12,14) 121.5861 -DE/DX = 0.0 ! ! A19 A(2,13,12) 118.0792 -DE/DX = 0.0 ! ! A20 A(2,13,17) 120.5034 -DE/DX = 0.0 ! ! A21 A(12,13,17) 121.0334 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.3443 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.7954 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.4713 -DE/DX = 0.0 ! ! A25 A(11,17,13) 97.6473 -DE/DX = 0.0 ! ! A26 A(11,17,18) 100.1572 -DE/DX = 0.0 ! ! A27 A(13,17,18) 122.2088 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.9968 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3643 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.3022 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -1.3389 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.2576 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 179.1013 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.7916 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.4876 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.2145 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 1.9582 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) 174.9175 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) -178.6561 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) -5.6967 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.2434 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.447 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) 0.8437 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) -179.4659 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) -0.1736 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) -173.1128 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 179.9099 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) 6.9707 -DE/DX = 0.0 ! ! D21 D(9,10,11,17) 102.0767 -DE/DX = 0.0 ! ! D22 D(9,10,11,19) 134.3326 -DE/DX = 0.0 ! ! D23 D(10,11,17,13) -39.9548 -DE/DX = 0.0 ! ! D24 D(10,11,17,18) -164.7335 -DE/DX = 0.0 ! ! D25 D(3,12,13,2) -1.1728 -DE/DX = 0.0 ! ! D26 D(3,12,13,17) -174.093 -DE/DX = 0.0 ! ! D27 D(14,12,13,2) 171.6813 -DE/DX = 0.0 ! ! D28 D(14,12,13,17) -1.239 -DE/DX = 0.0 ! ! D29 D(3,12,14,15) -2.7027 -DE/DX = 0.0 ! ! D30 D(3,12,14,16) -160.347 -DE/DX = 0.0 ! ! D31 D(13,12,14,15) -175.3539 -DE/DX = 0.0 ! ! D32 D(13,12,14,16) 27.0018 -DE/DX = 0.0 ! ! D33 D(2,13,17,11) -113.4082 -DE/DX = 0.0 ! ! D34 D(2,13,17,18) -6.2581 -DE/DX = 0.0 ! ! D35 D(2,13,17,19) 165.7102 -DE/DX = 0.0 ! ! D36 D(12,13,17,11) 59.3411 -DE/DX = 0.0 ! ! D37 D(12,13,17,18) 166.4912 -DE/DX = 0.0 ! ! D38 D(12,13,17,19) -21.5405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767968 0.204198 -0.780714 2 6 0 -1.908004 1.208260 -0.490023 3 6 0 -1.458253 -1.391784 0.515063 4 6 0 -2.534859 -1.128427 -0.262719 5 1 0 -3.643081 0.360575 -1.407667 6 1 0 -2.059521 2.215469 -0.879230 7 1 0 -1.267728 -2.393403 0.899365 8 1 0 -3.251944 -1.906232 -0.525692 9 8 0 1.800562 -1.409158 -1.158485 10 16 0 2.062795 -0.324745 -0.270565 11 8 0 1.792988 1.094827 -0.411369 12 6 0 -0.502643 -0.348494 0.877919 13 6 0 -0.745655 0.997969 0.367481 14 6 0 0.654111 -0.666215 1.548465 15 1 0 0.863664 -1.681712 1.860079 16 1 0 1.230512 0.064672 2.103467 17 6 0 0.164358 2.001234 0.562362 18 1 0 0.115512 2.938260 0.020988 19 1 0 0.915354 1.995205 1.344790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.437530 2.823597 0.000000 4 C 1.448636 2.429962 1.354025 0.000000 5 H 1.087818 2.138021 3.397224 2.180869 0.000000 6 H 2.134669 1.090372 3.913803 3.433318 2.495504 7 H 3.438156 3.913097 1.089600 2.134532 4.306866 8 H 2.180180 3.392271 2.136622 1.090113 2.463591 9 O 4.859742 4.588156 3.663460 4.435885 5.729511 10 S 4.886338 4.262102 3.762122 4.667375 5.858301 11 O 4.661755 3.703566 4.196675 4.867773 5.575176 12 C 2.861508 2.503954 1.460585 2.457489 3.948295 13 C 2.457270 1.459654 2.498098 2.849555 3.457239 14 C 4.230049 3.772734 2.460986 3.696425 5.315908 15 H 4.870236 4.642958 2.698967 4.045041 5.929575 16 H 4.932120 4.228979 3.445830 4.604383 6.013945 17 C 3.692117 2.455811 3.761339 4.214417 4.590138 18 H 4.053674 2.710839 4.633586 4.862396 4.776247 19 H 4.614362 3.457915 4.218311 4.923935 5.570222 6 7 8 9 10 6 H 0.000000 7 H 5.003203 0.000000 8 H 4.305262 2.491031 0.000000 9 O 5.302466 3.823334 5.116182 0.000000 10 S 4.880231 4.091511 5.550913 1.425875 0.000000 11 O 4.039377 4.822214 5.871180 2.613078 1.451828 12 C 3.476398 2.183453 3.457647 3.252184 2.810881 13 C 2.182393 3.472300 3.938734 3.821787 3.169238 14 C 4.643448 2.664202 4.593151 3.032143 2.325911 15 H 5.588994 2.443830 4.762409 3.172348 2.796233 16 H 4.934240 3.705832 5.557818 3.624564 2.545657 17 C 2.658895 4.634358 5.303138 4.155628 3.115768 18 H 2.462435 5.577771 5.925176 4.809427 3.811052 19 H 3.720842 4.921802 6.007186 4.317368 3.050928 11 12 13 14 15 11 O 0.000000 12 C 3.002559 0.000000 13 C 2.657198 1.460330 0.000000 14 C 2.870411 1.374285 2.474586 0.000000 15 H 3.705710 2.146836 3.463878 1.082705 0.000000 16 H 2.775248 2.162522 2.791044 1.083725 1.801020 17 C 2.102894 2.462862 1.368445 2.885748 3.967013 18 H 2.529646 3.452419 2.150905 3.951647 5.028532 19 H 2.159865 2.778779 2.169923 2.681956 3.713208 16 17 18 19 16 H 0.000000 17 C 2.694803 0.000000 18 H 3.719873 1.083277 0.000000 19 H 2.098064 1.084540 1.811506 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 -2.778543 0.149107 -0.766951 2 6 0 -1.935749 1.173683 -0.498399 3 6 0 -1.427934 -1.401904 0.541397 4 6 0 -2.515652 -1.170891 -0.231188 5 1 0 -3.661536 0.279289 -1.388822 6 1 0 -2.109763 2.171855 -0.901242 7 1 0 -1.215068 -2.393815 0.938925 8 1 0 -3.219730 -1.966129 -0.476579 9 8 0 1.817000 -1.382058 -1.158882 10 16 0 2.065466 -0.279623 -0.289387 11 8 0 1.767255 1.132255 -0.448999 12 6 0 -0.489688 -0.335198 0.880720 13 6 0 -0.762686 0.998558 0.352390 14 6 0 0.678342 -0.620635 1.546221 15 1 0 0.909912 -1.627147 1.871120 16 1 0 1.245026 0.129390 2.085472 17 6 0 0.129389 2.021857 0.524738 18 1 0 0.058147 2.949546 -0.030065 19 1 0 0.886652 2.041938 1.300867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575059 0.8107656 0.6888919 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209059 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243022 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058293 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846397 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838216 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.621895 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.808468 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645444 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808435 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.141921 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529631 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826675 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101478 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.209059 2 C -0.079273 3 C -0.243022 4 C -0.058293 5 H 0.153603 6 H 0.143517 7 H 0.161784 8 H 0.142546 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.529631 15 H 0.173592 16 H 0.173325 17 C -0.101478 18 H 0.147420 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055456 2 C 0.064244 3 C -0.081238 4 C 0.084253 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.182714 17 C 0.197075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410633621827D+02 E-N=-6.107069006545D+02 KE=-3.438854153032D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7679678263,0.2041980792,-0. 7807142615|C,-1.908004122,1.2082596834,-0.4900226634|C,-1.4582530114,- 1.3917836735,0.5150634939|C,-2.5348590547,-1.1284267296,-0.2627192142| H,-3.6430812916,0.360575199,-1.4076670122|H,-2.0595213728,2.2154691296 ,-0.8792298866|H,-1.2677275675,-2.3934031489,0.8993645283|H,-3.2519436 83,-1.9062318476,-0.5256920791|O,1.8005617897,-1.4091576968,-1.1584846 607|S,2.0627948282,-0.3247450751,-0.2705646116|O,1.7929882519,1.094826 5445,-0.4113690362|C,-0.5026432745,-0.348493665,0.8779188514|C,-0.7456 551306,0.9979693422,0.3674811219|C,0.654110973,-0.6662147891,1.5484649 857|H,0.863663938,-1.6817121306,1.8600794964|H,1.2305115666,0.06467172 49,2.1034673407|C,0.164357964,2.0012341081,0.5623615496|H,0.1155115859 ,2.9382598928,0.020987762|H,0.9153544371,1.9952050523,1.3447902956||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=2.521e-009|RMSF=3. 081e-006|Dipole=-0.1681548,0.5385227,0.9886155|PG=C01 [X(C8H8O2S1)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 15:53:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_TS(8).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7679678263,0.2041980792,-0.7807142615 C,0,-1.908004122,1.2082596834,-0.4900226634 C,0,-1.4582530114,-1.3917836735,0.5150634939 C,0,-2.5348590547,-1.1284267296,-0.2627192142 H,0,-3.6430812916,0.360575199,-1.4076670122 H,0,-2.0595213728,2.2154691296,-0.8792298866 H,0,-1.2677275675,-2.3934031489,0.8993645283 H,0,-3.251943683,-1.9062318476,-0.5256920791 O,0,1.8005617897,-1.4091576968,-1.1584846607 S,0,2.0627948282,-0.3247450751,-0.2705646116 O,0,1.7929882519,1.0948265445,-0.4113690362 C,0,-0.5026432745,-0.348493665,0.8779188514 C,0,-0.7456551306,0.9979693422,0.3674811219 C,0,0.654110973,-0.6662147891,1.5484649857 H,0,0.863663938,-1.6817121306,1.8600794964 H,0,1.2305115666,0.0646717249,2.1034673407 C,0,0.164357964,2.0012341081,0.5623615496 H,0,0.1155115859,2.9382598928,0.020987762 H,0,0.9153544371,1.9952050523,1.3447902956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4597 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.354 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4259 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.4518 calculate D2E/DX2 analytically ! ! R12 R(11,17) 2.1029 calculate D2E/DX2 analytically ! ! R13 R(11,19) 2.1599 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4603 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3743 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3684 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.222 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.8901 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.35 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.6829 calculate D2E/DX2 analytically ! ! A6 A(6,2,13) 116.9642 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3608 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 121.6003 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 117.0388 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.8151 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.6622 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.5221 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 130.4704 calculate D2E/DX2 analytically ! ! A14 A(10,11,17) 121.3639 calculate D2E/DX2 analytically ! ! A15 A(10,11,19) 113.8449 calculate D2E/DX2 analytically ! ! A16 A(3,12,13) 117.5737 calculate D2E/DX2 analytically ! ! A17 A(3,12,14) 120.4497 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 121.5861 calculate D2E/DX2 analytically ! ! A19 A(2,13,12) 118.0792 calculate D2E/DX2 analytically ! ! A20 A(2,13,17) 120.5034 calculate D2E/DX2 analytically ! ! A21 A(12,13,17) 121.0334 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.3443 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 122.7954 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.4713 calculate D2E/DX2 analytically ! ! A25 A(11,17,13) 97.6473 calculate D2E/DX2 analytically ! ! A26 A(11,17,18) 100.1572 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 122.2088 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.9968 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.3643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.3022 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -1.3389 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.2576 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 179.1013 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.7916 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.4876 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.2145 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 1.9582 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) 174.9175 calculate D2E/DX2 analytically ! ! D11 D(6,2,13,12) -178.6561 calculate D2E/DX2 analytically ! ! D12 D(6,2,13,17) -5.6967 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.2434 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.447 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,1) 0.8437 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,8) -179.4659 calculate D2E/DX2 analytically ! ! D17 D(4,3,12,13) -0.1736 calculate D2E/DX2 analytically ! ! D18 D(4,3,12,14) -173.1128 calculate D2E/DX2 analytically ! ! D19 D(7,3,12,13) 179.9099 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,14) 6.9707 calculate D2E/DX2 analytically ! ! D21 D(9,10,11,17) 102.0767 calculate D2E/DX2 analytically ! ! D22 D(9,10,11,19) 134.3326 calculate D2E/DX2 analytically ! ! D23 D(10,11,17,13) -39.9548 calculate D2E/DX2 analytically ! ! D24 D(10,11,17,18) -164.7335 calculate D2E/DX2 analytically ! ! D25 D(3,12,13,2) -1.1728 calculate D2E/DX2 analytically ! ! D26 D(3,12,13,17) -174.093 calculate D2E/DX2 analytically ! ! D27 D(14,12,13,2) 171.6813 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,17) -1.239 calculate D2E/DX2 analytically ! ! D29 D(3,12,14,15) -2.7027 calculate D2E/DX2 analytically ! ! D30 D(3,12,14,16) -160.347 calculate D2E/DX2 analytically ! ! D31 D(13,12,14,15) -175.3539 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,16) 27.0018 calculate D2E/DX2 analytically ! ! D33 D(2,13,17,11) -113.4082 calculate D2E/DX2 analytically ! ! D34 D(2,13,17,18) -6.2581 calculate D2E/DX2 analytically ! ! D35 D(2,13,17,19) 165.7102 calculate D2E/DX2 analytically ! ! D36 D(12,13,17,11) 59.3411 calculate D2E/DX2 analytically ! ! D37 D(12,13,17,18) 166.4912 calculate D2E/DX2 analytically ! ! D38 D(12,13,17,19) -21.5405 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 -2.767968 0.204198 -0.780714 2 6 0 -1.908004 1.208260 -0.490023 3 6 0 -1.458253 -1.391784 0.515063 4 6 0 -2.534859 -1.128427 -0.262719 5 1 0 -3.643081 0.360575 -1.407667 6 1 0 -2.059521 2.215469 -0.879230 7 1 0 -1.267728 -2.393403 0.899365 8 1 0 -3.251944 -1.906232 -0.525692 9 8 0 1.800562 -1.409158 -1.158485 10 16 0 2.062795 -0.324745 -0.270565 11 8 0 1.792988 1.094827 -0.411369 12 6 0 -0.502643 -0.348494 0.877919 13 6 0 -0.745655 0.997969 0.367481 14 6 0 0.654111 -0.666215 1.548465 15 1 0 0.863664 -1.681712 1.860079 16 1 0 1.230512 0.064672 2.103467 17 6 0 0.164358 2.001234 0.562362 18 1 0 0.115512 2.938260 0.020988 19 1 0 0.915354 1.995205 1.344790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.437530 2.823597 0.000000 4 C 1.448636 2.429962 1.354025 0.000000 5 H 1.087818 2.138021 3.397224 2.180869 0.000000 6 H 2.134669 1.090372 3.913803 3.433318 2.495504 7 H 3.438156 3.913097 1.089600 2.134532 4.306866 8 H 2.180180 3.392271 2.136622 1.090113 2.463591 9 O 4.859742 4.588156 3.663460 4.435885 5.729511 10 S 4.886338 4.262102 3.762122 4.667375 5.858301 11 O 4.661755 3.703566 4.196675 4.867773 5.575176 12 C 2.861508 2.503954 1.460585 2.457489 3.948295 13 C 2.457270 1.459654 2.498098 2.849555 3.457239 14 C 4.230049 3.772734 2.460986 3.696425 5.315908 15 H 4.870236 4.642958 2.698967 4.045041 5.929575 16 H 4.932120 4.228979 3.445830 4.604383 6.013945 17 C 3.692117 2.455811 3.761339 4.214417 4.590138 18 H 4.053674 2.710839 4.633586 4.862396 4.776247 19 H 4.614362 3.457915 4.218311 4.923935 5.570222 6 7 8 9 10 6 H 0.000000 7 H 5.003203 0.000000 8 H 4.305262 2.491031 0.000000 9 O 5.302466 3.823334 5.116182 0.000000 10 S 4.880231 4.091511 5.550913 1.425875 0.000000 11 O 4.039377 4.822214 5.871180 2.613078 1.451828 12 C 3.476398 2.183453 3.457647 3.252184 2.810881 13 C 2.182393 3.472300 3.938734 3.821787 3.169238 14 C 4.643448 2.664202 4.593151 3.032143 2.325911 15 H 5.588994 2.443830 4.762409 3.172348 2.796233 16 H 4.934240 3.705832 5.557818 3.624564 2.545657 17 C 2.658895 4.634358 5.303138 4.155628 3.115768 18 H 2.462435 5.577771 5.925176 4.809427 3.811052 19 H 3.720842 4.921802 6.007186 4.317368 3.050928 11 12 13 14 15 11 O 0.000000 12 C 3.002559 0.000000 13 C 2.657198 1.460330 0.000000 14 C 2.870411 1.374285 2.474586 0.000000 15 H 3.705710 2.146836 3.463878 1.082705 0.000000 16 H 2.775248 2.162522 2.791044 1.083725 1.801020 17 C 2.102894 2.462862 1.368445 2.885748 3.967013 18 H 2.529646 3.452419 2.150905 3.951647 5.028532 19 H 2.159865 2.778779 2.169923 2.681956 3.713208 16 17 18 19 16 H 0.000000 17 C 2.694803 0.000000 18 H 3.719873 1.083277 0.000000 19 H 2.098064 1.084540 1.811506 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 -2.778543 0.149107 -0.766951 2 6 0 -1.935749 1.173683 -0.498399 3 6 0 -1.427934 -1.401904 0.541397 4 6 0 -2.515652 -1.170891 -0.231188 5 1 0 -3.661536 0.279289 -1.388822 6 1 0 -2.109763 2.171855 -0.901242 7 1 0 -1.215068 -2.393815 0.938925 8 1 0 -3.219730 -1.966129 -0.476579 9 8 0 1.817000 -1.382058 -1.158882 10 16 0 2.065466 -0.279623 -0.289387 11 8 0 1.767255 1.132255 -0.448999 12 6 0 -0.489688 -0.335198 0.880720 13 6 0 -0.762686 0.998558 0.352390 14 6 0 0.678342 -0.620635 1.546221 15 1 0 0.909912 -1.627147 1.871120 16 1 0 1.245026 0.129390 2.085472 17 6 0 0.129389 2.021857 0.524738 18 1 0 0.058147 2.949546 -0.030065 19 1 0 0.886652 2.041938 1.300867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575059 0.8107656 0.6888919 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 341.0633621827 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_TS(8).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825149534E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-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=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-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=5.56D-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 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209059 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243022 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058293 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846397 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838216 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.621895 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.808468 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645444 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808435 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.141921 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529631 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826675 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101478 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.209059 2 C -0.079273 3 C -0.243022 4 C -0.058293 5 H 0.153603 6 H 0.143517 7 H 0.161784 8 H 0.142546 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.529631 15 H 0.173592 16 H 0.173325 17 C -0.101478 18 H 0.147420 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055456 2 C 0.064244 3 C -0.081238 4 C 0.084253 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.182714 17 C 0.197075 APT charges: 1 1 C -0.388859 2 C 0.002297 3 C -0.377297 4 C 0.092206 5 H 0.194630 6 H 0.161264 7 H 0.181020 8 H 0.172864 9 O -0.584855 10 S 1.084113 11 O -0.518886 12 C 0.421804 13 C -0.389335 14 C -0.820295 15 H 0.226165 16 H 0.186402 17 C 0.035443 18 H 0.187666 19 H 0.133643 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194229 2 C 0.163561 3 C -0.196277 4 C 0.265069 9 O -0.584855 10 S 1.084113 11 O -0.518886 12 C 0.421804 13 C -0.389335 14 C -0.407728 17 C 0.356753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410633621827D+02 E-N=-6.107069006502D+02 KE=-3.438854153007D+01 Exact polarizability: 132.265 0.514 127.160 18.901 -2.747 59.998 Approx polarizability: 99.477 5.275 124.267 19.025 1.583 50.913 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 --- -333.6748 -1.2960 -0.4964 -0.0182 0.5783 0.9356 Low frequencies --- 1.8744 63.4776 84.1328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2413949 16.0788068 44.7120519 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 -- -333.6748 63.4776 84.1328 Red. masses -- 7.0662 7.4405 5.2914 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7217 1.6156 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 -0.05 0.01 -0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 -0.01 -0.02 -0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 4 6 0.01 -0.02 -0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 5 1 0.00 -0.04 -0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 6 1 -0.05 0.00 -0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 7 1 0.00 -0.02 -0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 8 1 0.00 -0.01 -0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 8 0.03 -0.05 -0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 10 16 0.09 -0.01 -0.13 0.10 0.02 0.04 0.08 0.02 0.00 11 8 0.30 -0.10 -0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 12 6 0.00 0.00 0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 13 6 -0.03 0.07 0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 14 6 -0.22 0.01 0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 15 1 -0.15 0.02 0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 16 1 0.03 0.04 -0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 17 6 -0.32 0.17 0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 18 1 -0.44 0.26 0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 0.05 0.00 -0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1559 176.7858 224.0253 Red. masses -- 6.5561 8.9262 4.8684 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6427 1.3593 19.2467 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 -0.03 0.04 0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 0.11 -0.05 -0.09 0.02 -0.01 0.08 3 6 -0.10 0.03 0.15 -0.06 -0.08 -0.07 -0.04 -0.06 -0.03 4 6 0.02 0.04 -0.02 -0.14 0.03 0.08 0.02 -0.03 -0.09 5 1 0.32 0.01 -0.36 -0.04 0.10 0.05 -0.08 0.10 0.16 6 1 0.25 0.00 -0.11 0.24 -0.07 -0.18 0.00 0.03 0.16 7 1 -0.25 0.06 0.29 -0.09 -0.10 -0.12 -0.03 -0.08 -0.09 8 1 -0.01 0.08 -0.03 -0.27 0.11 0.19 0.08 -0.03 -0.24 9 8 0.21 -0.10 0.04 -0.31 -0.05 0.38 0.01 0.11 -0.06 10 16 -0.08 0.07 -0.10 0.10 0.18 -0.03 -0.02 0.06 -0.01 11 8 -0.28 0.01 -0.18 0.10 0.16 -0.18 0.05 0.06 -0.11 12 6 -0.03 -0.02 0.13 0.03 -0.15 -0.10 -0.07 -0.05 0.12 13 6 0.03 -0.01 0.13 0.08 -0.11 -0.06 0.07 -0.07 -0.01 14 6 -0.02 -0.08 0.06 0.01 -0.16 -0.08 -0.20 -0.03 0.31 15 1 -0.02 -0.10 0.00 0.04 -0.19 -0.19 -0.21 -0.01 0.37 16 1 0.08 -0.12 0.01 -0.01 -0.20 0.00 -0.14 -0.01 0.19 17 6 0.04 -0.03 0.19 0.03 -0.11 0.09 0.20 -0.15 -0.20 18 1 0.06 0.00 0.23 0.01 -0.03 0.22 0.27 -0.22 -0.34 19 1 0.02 -0.08 0.20 0.03 -0.19 0.09 0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.7036 295.1917 304.7343 Red. masses -- 3.9088 14.1859 9.0944 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1963 60.1821 71.0858 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 3 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 4 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 5 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 6 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 7 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 10 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 11 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 12 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 13 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 14 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 15 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 16 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 17 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.7904 420.3179 434.7382 Red. masses -- 2.7518 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2831 2.7081 9.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.04 0.07 -0.10 -0.08 0.08 0.10 2 6 -0.05 0.01 -0.01 0.03 0.02 0.09 0.06 -0.01 -0.05 3 6 -0.03 -0.03 0.01 -0.03 -0.06 -0.06 -0.10 0.02 0.13 4 6 -0.02 -0.02 -0.01 -0.07 0.10 0.03 0.09 0.01 -0.15 5 1 -0.02 -0.04 -0.02 0.16 0.09 -0.26 -0.29 0.19 0.41 6 1 -0.06 0.01 0.01 0.10 0.07 0.17 0.07 0.03 0.02 7 1 -0.03 -0.01 0.04 -0.12 -0.10 -0.12 -0.26 0.04 0.27 8 1 -0.02 -0.02 -0.02 -0.22 0.19 0.15 0.26 -0.05 -0.46 9 8 0.03 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 16 -0.03 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 11 8 0.09 0.02 -0.07 0.02 0.01 0.03 -0.01 -0.01 -0.01 12 6 -0.06 -0.01 -0.04 0.06 -0.15 0.01 0.03 -0.07 0.03 13 6 -0.05 -0.01 -0.03 -0.01 -0.13 0.09 0.09 -0.11 -0.12 14 6 0.02 0.24 -0.05 0.11 0.11 0.05 0.08 0.02 -0.02 15 1 0.17 0.34 0.15 0.32 0.22 0.22 0.11 0.07 0.12 16 1 -0.12 0.43 -0.14 -0.06 0.33 -0.07 0.09 0.11 -0.14 17 6 0.10 -0.17 0.16 -0.11 -0.02 -0.09 -0.10 0.02 0.02 18 1 0.29 -0.05 0.34 -0.32 -0.10 -0.21 -0.21 0.04 0.08 19 1 0.04 -0.44 0.24 -0.01 0.21 -0.20 -0.11 0.07 0.03 13 14 15 A A A Frequencies -- 448.0578 490.1044 558.0287 Red. masses -- 2.8207 4.8934 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1156 0.6703 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 4 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 5 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 6 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 7 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 9 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 10 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 12 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 13 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 15 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 16 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 17 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 19 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 16 17 18 A A A Frequencies -- 702.8982 711.1006 747.8187 Red. masses -- 1.1928 2.2603 1.1284 Frc consts -- 0.3472 0.6734 0.3718 IR Inten -- 23.6126 0.2206 5.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 4 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 5 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 6 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 7 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 8 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 10 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 13 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 14 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 15 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 16 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 17 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 19 20 21 A A A Frequencies -- 812.5989 821.9266 853.9918 Red. masses -- 1.2638 5.8124 2.9230 Frc consts -- 0.4917 2.3135 1.2560 IR Inten -- 41.5019 3.1838 32.6814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 4 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 5 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 6 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 7 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 10 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 12 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 13 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 14 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 15 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 16 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 17 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0725 898.2571 948.7379 Red. masses -- 2.8767 1.9749 1.5131 Frc consts -- 1.3548 0.9389 0.8024 IR Inten -- 59.4785 43.9089 4.0265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 0.05 -0.02 -0.05 0.05 -0.02 0.00 2 6 0.02 -0.05 0.11 0.06 -0.03 -0.05 0.03 -0.04 0.08 3 6 0.07 0.05 -0.08 -0.04 0.08 0.08 0.01 0.08 0.02 4 6 0.04 0.01 -0.02 -0.03 0.02 0.07 0.04 0.02 -0.02 5 1 0.26 -0.01 -0.33 -0.15 0.08 0.25 -0.04 0.12 0.15 6 1 0.31 -0.12 -0.20 -0.23 0.10 0.41 0.16 -0.09 -0.12 7 1 -0.19 0.19 0.42 0.35 -0.06 -0.46 0.10 0.04 -0.11 8 1 -0.03 0.02 0.17 0.26 -0.12 -0.30 -0.03 0.02 0.17 9 8 0.02 0.13 0.09 0.01 0.07 0.05 0.00 0.00 0.00 10 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 11 8 0.01 -0.21 0.02 0.01 -0.12 0.02 0.00 0.01 0.00 12 6 -0.03 0.04 0.01 0.04 -0.01 -0.09 -0.02 -0.02 0.00 13 6 0.04 -0.06 -0.05 -0.03 0.00 0.05 -0.02 0.01 0.00 14 6 -0.07 0.05 -0.05 -0.04 0.00 -0.01 -0.04 -0.09 -0.02 15 1 -0.03 -0.02 -0.30 0.09 0.01 -0.10 0.28 0.07 0.16 16 1 0.20 -0.02 -0.25 -0.10 0.07 -0.04 -0.34 0.27 -0.13 17 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 -0.07 0.04 -0.09 18 1 0.08 -0.15 -0.16 0.01 -0.14 -0.15 0.32 0.21 0.22 19 1 -0.01 -0.10 -0.04 0.10 0.00 -0.11 -0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9946 962.0430 985.2738 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9148 2.9362 2.9925 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 3 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 4 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 5 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 6 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 7 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 8 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 14 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 15 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 16 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 17 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 18 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4676 1054.7873 1106.1979 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2553 6.1898 5.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.11 0.09 2 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.01 3 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 5 1 0.01 0.01 -0.01 -0.01 -0.04 -0.01 0.03 -0.32 0.11 6 1 0.02 -0.01 0.00 -0.04 0.02 0.02 -0.46 -0.25 -0.25 7 1 0.07 0.00 -0.07 0.00 0.00 0.01 -0.50 -0.15 -0.30 8 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 8 -0.01 -0.04 -0.03 0.01 0.04 0.03 0.00 0.00 0.00 10 16 0.00 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 11 8 -0.02 0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 12 6 0.03 -0.01 -0.04 0.00 0.00 -0.01 -0.01 -0.04 0.00 13 6 0.00 0.00 0.00 -0.02 0.01 0.04 -0.02 0.02 -0.02 14 6 -0.09 0.01 0.08 -0.01 -0.01 0.02 0.00 0.02 0.00 15 1 0.39 -0.06 -0.52 0.08 0.00 -0.05 -0.05 -0.02 -0.04 16 1 0.46 0.05 -0.56 0.05 0.01 -0.08 0.05 -0.03 0.00 17 6 0.00 -0.02 0.00 0.09 -0.03 -0.08 0.01 -0.01 0.01 18 1 0.01 -0.03 -0.03 -0.43 0.23 0.41 -0.05 -0.02 -0.02 19 1 0.02 -0.01 -0.03 -0.50 0.29 0.47 0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2163 1185.7472 1194.5100 Red. masses -- 1.3588 13.4972 1.0618 Frc consts -- 1.0907 11.1809 0.8926 IR Inten -- 6.2873 185.3767 2.8616 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 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 4 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 6 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 7 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 10 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 13 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 16 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 17 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7793 1307.3452 1322.7566 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4066 25.6530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 0.03 0.01 0.02 3 6 -0.01 0.03 -0.01 0.03 0.03 0.01 -0.01 -0.04 0.00 4 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.02 0.00 5 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 -0.07 -0.20 0.01 6 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 -0.20 -0.07 -0.11 7 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 -0.08 -0.06 -0.04 8 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 0.05 -0.10 0.06 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 0.03 0.06 0.01 13 6 0.06 -0.05 0.06 0.03 -0.04 0.03 0.04 0.03 0.02 14 6 -0.01 0.03 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 15 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 -0.14 -0.08 -0.10 16 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 -0.13 0.20 -0.10 17 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.02 0.02 0.00 18 1 0.10 0.05 0.03 0.18 0.08 0.12 -0.47 -0.22 -0.32 19 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 -0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2631 1382.5818 1446.7272 Red. masses -- 1.8926 1.9372 6.5337 Frc consts -- 2.0602 2.1817 8.0572 IR Inten -- 5.7093 10.9846 22.7754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 -0.09 0.04 -0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 0.08 0.10 0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 4 6 0.04 -0.06 0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 5 1 0.08 0.42 -0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 6 1 0.13 0.11 0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 7 1 -0.20 -0.04 -0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 8 1 -0.25 0.31 -0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.04 -0.09 -0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 13 6 0.08 -0.04 0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 14 6 -0.06 0.03 -0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 0.14 0.11 0.10 0.23 0.15 0.15 0.23 0.12 0.10 16 1 0.15 -0.24 0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 17 6 0.04 0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 18 1 -0.24 -0.08 -0.20 0.26 0.08 0.18 0.22 0.05 0.11 19 1 -0.06 -0.42 0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2126 1650.1080 1661.8343 Red. masses -- 8.4136 9.6650 9.8385 Frc consts -- 12.3002 15.5053 16.0086 IR Inten -- 116.1962 76.1739 9.7678 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 4 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 5 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 6 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 7 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 13 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 14 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 15 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 16 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 17 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 19 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 43 44 45 A A A Frequencies -- 1735.5448 2708.0634 2717.0890 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7360 4.7625 IR Inten -- 37.1767 39.7824 50.7801 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 7 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 8 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 15 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 16 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 17 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 2744.2748 2747.3625 2756.1460 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8476 53.2163 80.6237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 4 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 5 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 6 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 7 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 16 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7845 2765.5202 2775.8994 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.2885 203.1591 125.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 5 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 6 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 7 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 16 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 17 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 16 and mass 31.97207 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.829422225.971732619.77406 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 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): 1.65751 0.81077 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82964 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.68 254.35 322.32 (Kelvin) 349.20 424.71 438.44 501.83 604.74 625.49 644.65 705.15 802.88 1011.31 1023.11 1075.94 1169.15 1182.57 1228.70 1286.37 1292.39 1365.02 1379.78 1384.16 1417.59 1492.68 1517.60 1591.57 1679.36 1706.02 1718.63 1831.24 1880.98 1903.15 1955.67 1989.22 2081.52 2266.38 2374.13 2391.01 2497.06 3896.29 3909.28 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 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= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 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 0.720933D-44 -44.142105 -101.640953 Total V=0 0.373569D+17 16.572371 38.159294 Vib (Bot) 0.933604D-58 -58.029837 -133.618639 Vib (Bot) 1 0.325181D+01 0.512125 1.179211 Vib (Bot) 2 0.244623D+01 0.388498 0.894550 Vib (Bot) 3 0.177657D+01 0.249582 0.574684 Vib (Bot) 4 0.113737D+01 0.055904 0.128723 Vib (Bot) 5 0.881452D+00 -0.054802 -0.126185 Vib (Bot) 6 0.806903D+00 -0.093179 -0.214552 Vib (Bot) 7 0.645981D+00 -0.189780 -0.436985 Vib (Bot) 8 0.622401D+00 -0.205930 -0.474170 Vib (Bot) 9 0.529385D+00 -0.276229 -0.636040 Vib (Bot) 10 0.417652D+00 -0.379185 -0.873106 Vib (Bot) 11 0.399304D+00 -0.398696 -0.918031 Vib (Bot) 12 0.383337D+00 -0.416419 -0.958840 Vib (Bot) 13 0.338277D+00 -0.470728 -1.083891 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483769D+03 2.684638 6.181608 Vib (V=0) 1 0.379002D+01 0.578642 1.332372 Vib (V=0) 2 0.299681D+01 0.476659 1.097549 Vib (V=0) 3 0.234559D+01 0.370252 0.852536 Vib (V=0) 4 0.174243D+01 0.241154 0.555278 Vib (V=0) 5 0.151339D+01 0.179951 0.414351 Vib (V=0) 6 0.144926D+01 0.161146 0.371052 Vib (V=0) 7 0.131688D+01 0.119546 0.275265 Vib (V=0) 8 0.129836D+01 0.113396 0.261104 Vib (V=0) 9 0.122818D+01 0.089262 0.205534 Vib (V=0) 10 0.115149D+01 0.061258 0.141053 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113004D+01 0.053093 0.122251 Vib (V=0) 13 0.110368D+01 0.042844 0.098651 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902024D+06 5.955218 13.712396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000634 -0.000001962 0.000000136 2 6 0.000001892 0.000000883 0.000002089 3 6 0.000001283 0.000000108 0.000000567 4 6 -0.000000693 0.000001199 -0.000000983 5 1 0.000000128 -0.000000042 -0.000000054 6 1 -0.000000014 -0.000000039 0.000000041 7 1 -0.000000135 0.000000097 0.000000244 8 1 -0.000000015 0.000000042 0.000000058 9 8 0.000000065 0.000000447 0.000000559 10 16 -0.000001862 -0.000008381 0.000003301 11 8 -0.000002189 0.000008312 0.000001970 12 6 -0.000002257 0.000000934 -0.000003382 13 6 -0.000007389 -0.000006172 0.000001690 14 6 0.000003752 0.000002497 -0.000001420 15 1 0.000000121 0.000000564 -0.000001192 16 1 -0.000000711 -0.000000661 -0.000000178 17 6 0.000013334 0.000000908 -0.000004979 18 1 -0.000003477 0.000001647 -0.000000003 19 1 -0.000001198 -0.000000381 0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013334 RMS 0.000003081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009507 RMS 0.000002733 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 --- -0.03914 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31183 0.40347 0.41842 0.44152 0.46896 Eigenvalues --- 0.49350 0.60787 0.64172 0.67700 0.70872 Eigenvalues --- 0.89975 Eigenvectors required to have negative eigenvalues: R12 D32 D38 D35 D30 1 0.70895 -0.30532 0.29619 0.25694 -0.23905 R13 R11 A13 R15 D29 1 0.17504 -0.14842 0.13241 -0.12589 0.11689 Angle between quadratic step and forces= 90.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R5 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R6 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R7 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R10 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R11 2.74356 0.00001 0.00000 -0.00001 -0.00001 2.74355 R12 3.97389 0.00000 0.00000 0.00023 0.00023 3.97413 R13 4.08155 0.00000 0.00000 -0.00003 -0.00003 4.08153 R14 2.75962 -0.00001 0.00000 0.00001 0.00001 2.75963 R15 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R16 2.58599 0.00001 0.00000 -0.00001 -0.00001 2.58598 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A5 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A8 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A9 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A10 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A11 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A12 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A13 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A14 2.11820 -0.00001 0.00000 -0.00003 -0.00003 2.11817 A15 1.98697 -0.00001 0.00000 0.00001 0.00001 1.98698 A16 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A17 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A18 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A19 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A20 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A21 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A22 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A23 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A24 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A25 1.70427 -0.00001 0.00000 0.00001 0.00001 1.70428 A26 1.74807 0.00001 0.00000 0.00011 0.00011 1.74819 A27 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13293 A28 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A29 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 D1 3.12941 0.00000 0.00000 0.00000 0.00000 3.12942 D2 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D3 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D4 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D5 -0.00156 0.00000 0.00000 0.00002 0.00002 -0.00155 D6 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D7 3.13265 0.00000 0.00000 0.00002 0.00002 3.13267 D8 -0.00374 0.00000 0.00000 0.00001 0.00001 -0.00373 D9 0.03418 0.00000 0.00000 -0.00005 -0.00005 0.03413 D10 3.05289 0.00000 0.00000 -0.00004 -0.00004 3.05284 D11 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D12 -0.09943 0.00000 0.00000 -0.00004 -0.00004 -0.09946 D13 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D14 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 D15 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D16 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D17 -0.00303 0.00000 0.00000 -0.00003 -0.00003 -0.00306 D18 -3.02139 0.00000 0.00000 -0.00006 -0.00006 -3.02145 D19 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D20 0.12166 0.00000 0.00000 -0.00005 -0.00005 0.12161 D21 1.78157 0.00000 0.00000 -0.00003 -0.00003 1.78155 D22 2.34455 0.00000 0.00000 -0.00003 -0.00003 2.34451 D23 -0.69734 0.00000 0.00000 0.00006 0.00006 -0.69728 D24 -2.87514 0.00000 0.00000 0.00005 0.00005 -2.87509 D25 -0.02047 0.00000 0.00000 0.00005 0.00005 -0.02041 D26 -3.03850 0.00000 0.00000 0.00005 0.00005 -3.03844 D27 2.99640 0.00000 0.00000 0.00009 0.00009 2.99649 D28 -0.02162 0.00000 0.00000 0.00009 0.00009 -0.02154 D29 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D30 -2.79858 0.00000 0.00000 -0.00004 -0.00004 -2.79862 D31 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D32 0.47127 0.00000 0.00000 -0.00007 -0.00007 0.47120 D33 -1.97935 -0.00001 0.00000 -0.00008 -0.00008 -1.97943 D34 -0.10922 0.00000 0.00000 0.00006 0.00006 -0.10917 D35 2.89219 0.00000 0.00000 0.00005 0.00005 2.89224 D36 1.03570 -0.00001 0.00000 -0.00008 -0.00008 1.03562 D37 2.90582 0.00000 0.00000 0.00006 0.00006 2.90588 D38 -0.37595 0.00000 0.00000 0.00005 0.00005 -0.37590 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy= 5.927924D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4597 -DE/DX = 0.0 ! ! R6 R(3,4) 1.354 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4259 -DE/DX = 0.0 ! ! R11 R(10,11) 1.4518 -DE/DX = 0.0 ! ! R12 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R13 R(11,19) 2.1599 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4603 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3743 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3684 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0827 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0833 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.222 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.8865 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.8901 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.35 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.6829 -DE/DX = 0.0 ! ! A6 A(6,2,13) 116.9642 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3608 -DE/DX = 0.0 ! ! A8 A(4,3,12) 121.6003 -DE/DX = 0.0 ! ! A9 A(7,3,12) 117.0388 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.8151 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.6622 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.5221 -DE/DX = 0.0 ! ! A13 A(9,10,11) 130.4704 -DE/DX = 0.0 ! ! A14 A(10,11,17) 121.3639 -DE/DX = 0.0 ! ! A15 A(10,11,19) 113.8449 -DE/DX = 0.0 ! ! A16 A(3,12,13) 117.5737 -DE/DX = 0.0 ! ! A17 A(3,12,14) 120.4497 -DE/DX = 0.0 ! ! A18 A(13,12,14) 121.5861 -DE/DX = 0.0 ! ! A19 A(2,13,12) 118.0792 -DE/DX = 0.0 ! ! A20 A(2,13,17) 120.5034 -DE/DX = 0.0 ! ! A21 A(12,13,17) 121.0334 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.3443 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.7954 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.4713 -DE/DX = 0.0 ! ! A25 A(11,17,13) 97.6473 -DE/DX = 0.0 ! ! A26 A(11,17,18) 100.1572 -DE/DX = 0.0 ! ! A27 A(13,17,18) 122.2088 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.9968 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3643 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.3022 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -1.3389 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.2576 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 179.1013 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.7916 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.4876 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.2145 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 1.9582 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) 174.9175 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) -178.6561 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) -5.6967 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.2434 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.447 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) 0.8437 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) -179.4659 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) -0.1736 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) -173.1128 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 179.9099 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) 6.9707 -DE/DX = 0.0 ! ! D21 D(9,10,11,17) 102.0767 -DE/DX = 0.0 ! ! D22 D(9,10,11,19) 134.3326 -DE/DX = 0.0 ! ! D23 D(10,11,17,13) -39.9548 -DE/DX = 0.0 ! ! D24 D(10,11,17,18) -164.7335 -DE/DX = 0.0 ! ! D25 D(3,12,13,2) -1.1728 -DE/DX = 0.0 ! ! D26 D(3,12,13,17) -174.093 -DE/DX = 0.0 ! ! D27 D(14,12,13,2) 171.6813 -DE/DX = 0.0 ! ! D28 D(14,12,13,17) -1.239 -DE/DX = 0.0 ! ! D29 D(3,12,14,15) -2.7027 -DE/DX = 0.0 ! ! D30 D(3,12,14,16) -160.347 -DE/DX = 0.0 ! ! D31 D(13,12,14,15) -175.3539 -DE/DX = 0.0 ! ! D32 D(13,12,14,16) 27.0018 -DE/DX = 0.0 ! ! D33 D(2,13,17,11) -113.4082 -DE/DX = 0.0 ! ! D34 D(2,13,17,18) -6.2581 -DE/DX = 0.0 ! ! D35 D(2,13,17,19) 165.7102 -DE/DX = 0.0 ! ! D36 D(12,13,17,11) 59.3411 -DE/DX = 0.0 ! ! D37 D(12,13,17,18) 166.4912 -DE/DX = 0.0 ! ! 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STARK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 15:53:25 2018.