Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11884. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.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 1.97037 0.08693 -0.16467 C 2.36115 0.66223 -1.43264 H 1.69194 0.77131 0.63644 H 2.32542 1.74122 -1.54317 C 2.62749 -0.15883 -2.4854 H 2.80601 0.23431 -3.48777 C 1.87443 -1.25563 -0.01312 H 1.49944 -1.69537 0.91041 C 2.91683 -1.59898 -2.27476 C 2.38214 -2.19905 -1.02307 S -0.02921 -1.26069 -1.71203 O 0.69667 -0.60646 -2.75288 C 2.36684 -3.52339 -0.80047 C 3.65234 -2.28204 -3.16422 H 3.9245 -3.32062 -3.04401 H 4.03647 -1.84714 -4.07546 H 1.98527 -3.96926 0.10611 H 2.72611 -4.25424 -1.50981 O -0.44454 -2.58155 -1.43917 Add virtual bond connecting atoms O12 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4462 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3545 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0852 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3614 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0914 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.484 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.0 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4723 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4875 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3411 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.343 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4277 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4113 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.08 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0804 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6278 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7666 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.4742 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.4196 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 119.4031 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.8247 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 121.6658 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 120.9096 calculate D2E/DX2 analytically ! ! A9 A(2,5,12) 92.8394 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.6186 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 96.6442 calculate D2E/DX2 analytically ! ! A12 A(9,5,12) 89.4278 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 121.2858 calculate D2E/DX2 analytically ! ! A14 A(1,7,10) 122.2723 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 116.2019 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 116.1579 calculate D2E/DX2 analytically ! ! A17 A(5,9,14) 120.4691 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 123.3488 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 116.274 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 120.9461 calculate D2E/DX2 analytically ! ! A21 A(9,10,13) 122.7764 calculate D2E/DX2 analytically ! ! A22 A(12,11,19) 136.0116 calculate D2E/DX2 analytically ! ! A23 A(5,12,11) 119.7289 calculate D2E/DX2 analytically ! ! A24 A(10,13,17) 123.387 calculate D2E/DX2 analytically ! ! A25 A(10,13,18) 123.6877 calculate D2E/DX2 analytically ! ! A26 A(17,13,18) 112.9236 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 123.6407 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 123.3247 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 113.0344 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -2.2182 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -175.5274 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 173.6757 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.3665 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -174.7034 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 11.1398 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 1.0309 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -173.1259 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 172.4195 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) -18.2102 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,12) 72.8234 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) -0.6538 calculate D2E/DX2 analytically ! ! D13 D(4,2,5,9) 168.7165 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,12) -100.2498 calculate D2E/DX2 analytically ! ! D15 D(2,5,9,10) 23.8791 calculate D2E/DX2 analytically ! ! D16 D(2,5,9,14) -154.3891 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) -166.2352 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,14) 15.4965 calculate D2E/DX2 analytically ! ! D19 D(12,5,9,10) -69.0878 calculate D2E/DX2 analytically ! ! D20 D(12,5,9,14) 112.6439 calculate D2E/DX2 analytically ! ! D21 D(2,5,12,11) -61.6807 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,11) 175.9794 calculate D2E/DX2 analytically ! ! D23 D(9,5,12,11) 59.2397 calculate D2E/DX2 analytically ! ! D24 D(1,7,10,9) -4.5148 calculate D2E/DX2 analytically ! ! D25 D(1,7,10,13) 174.8193 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,9) -178.9503 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,13) 0.3838 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) -12.136 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,13) 168.5433 calculate D2E/DX2 analytically ! ! D30 D(14,9,10,7) 166.0772 calculate D2E/DX2 analytically ! ! D31 D(14,9,10,13) -13.2435 calculate D2E/DX2 analytically ! ! D32 D(5,9,14,15) 177.6536 calculate D2E/DX2 analytically ! ! D33 D(5,9,14,16) -2.1652 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,15) -0.4856 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,16) 179.6956 calculate D2E/DX2 analytically ! ! D36 D(7,10,13,17) 0.424 calculate D2E/DX2 analytically ! ! D37 D(7,10,13,18) 179.9052 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,17) 179.7138 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,18) -0.805 calculate D2E/DX2 analytically ! ! D40 D(19,11,12,5) -100.6013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970374 0.086926 -0.164666 2 6 0 2.361150 0.662230 -1.432638 3 1 0 1.691943 0.771306 0.636438 4 1 0 2.325423 1.741218 -1.543165 5 6 0 2.627489 -0.158831 -2.485398 6 1 0 2.806013 0.234313 -3.487774 7 6 0 1.874428 -1.255627 -0.013124 8 1 0 1.499439 -1.695371 0.910412 9 6 0 2.916834 -1.598978 -2.274764 10 6 0 2.382144 -2.199046 -1.023072 11 16 0 -0.029207 -1.260687 -1.712025 12 8 0 0.696666 -0.606464 -2.752884 13 6 0 2.366841 -3.523389 -0.800473 14 6 0 3.652336 -2.282039 -3.164218 15 1 0 3.924499 -3.320615 -3.044013 16 1 0 4.036465 -1.847136 -4.075459 17 1 0 1.985274 -3.969260 0.106111 18 1 0 2.726107 -4.254240 -1.509807 19 8 0 -0.444539 -2.581548 -1.439165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446179 0.000000 3 H 1.089802 2.177340 0.000000 4 H 2.182430 1.085222 2.468339 0.000000 5 C 2.424457 1.361389 3.389139 2.142250 0.000000 6 H 3.429732 2.145833 4.305652 2.506638 1.091417 7 C 1.354481 2.435178 2.136279 3.394923 2.807526 8 H 2.134047 3.433761 2.489300 4.302608 3.894224 9 C 2.861918 2.476090 3.948886 3.470146 1.483951 10 C 2.476304 2.890516 3.471792 3.974845 2.522116 11 S 2.865084 3.080499 3.550582 3.818931 2.978293 12 O 2.966815 2.474497 3.791612 3.102882 2.000000 13 C 3.687250 4.233092 4.578712 5.316897 3.771891 14 C 4.175919 3.651609 5.254621 4.535979 2.453390 15 H 4.870378 4.572050 5.939179 5.516497 3.462826 16 H 4.827383 4.010997 5.878350 4.713434 2.713647 17 H 4.065241 4.894868 4.779148 5.953602 4.652712 18 H 4.607196 4.930601 5.561652 6.008925 4.211161 19 O 3.817972 4.288827 4.484899 5.135155 4.049879 6 7 8 9 10 6 H 0.000000 7 C 3.893708 0.000000 8 H 4.977435 1.089454 0.000000 9 C 2.201052 2.513865 3.487642 0.000000 10 C 3.489363 1.472348 2.184312 1.487517 0.000000 11 S 3.664258 2.551494 3.066413 3.018324 2.677647 12 O 2.386695 3.052019 3.905112 2.478473 2.892992 13 C 4.640558 2.450537 2.649748 2.485837 1.343007 14 C 2.674505 3.760834 4.645617 1.341143 2.490940 15 H 3.753058 4.201578 4.915263 2.138029 2.778665 16 H 2.488336 4.639704 5.596288 2.134867 3.489654 17 H 5.591033 2.718512 2.460388 3.486346 2.136871 18 H 4.905695 3.457904 3.729609 2.769829 2.139870 19 O 4.763608 3.028080 3.175669 3.600348 2.882635 11 12 13 14 15 11 S 0.000000 12 O 1.427686 0.000000 13 C 3.419327 3.887138 0.000000 14 C 4.087271 3.422387 2.963231 0.000000 15 H 4.652880 4.227325 2.738775 1.080353 0.000000 16 H 4.739139 3.800359 4.040173 1.080304 1.802098 17 H 3.834074 4.598126 1.079949 4.039909 3.755611 18 H 4.073575 4.355473 1.079986 2.735791 2.159071 19 O 1.411250 2.632331 3.032961 4.455323 4.712776 16 17 18 19 16 H 0.000000 17 H 5.118234 0.000000 18 H 3.754165 1.800344 0.000000 19 O 5.250601 3.196501 3.585511 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083800 -1.356916 1.558491 2 6 0 -0.658870 -1.993271 0.493161 3 1 0 0.578906 -2.001545 2.284432 4 1 0 -0.661020 -3.077238 0.441021 5 6 0 -1.214514 -1.226402 -0.484874 6 1 0 -1.676526 -1.670656 -1.368262 7 6 0 0.224939 -0.010340 1.596320 8 1 0 0.852466 0.471936 2.345005 9 6 0 -1.424779 0.228964 -0.285350 10 6 0 -0.548929 0.886114 0.721501 11 16 0 1.556834 -0.139421 -0.576124 12 8 0 0.558613 -0.834932 -1.323189 13 6 0 -0.464550 2.220144 0.851551 14 6 0 -2.382998 0.876979 -0.963993 15 1 0 -2.604579 1.926107 -0.832107 16 1 0 -3.015704 0.400408 -1.698581 17 1 0 0.164404 2.707459 1.581777 18 1 0 -1.010352 2.917946 0.233860 19 8 0 2.038695 1.185517 -0.513060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962676 1.1302735 0.9527577 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 350.5633622734 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) = 0.984533534819E-02 A.U. after 21 cycles NFock= 20 Conv=0.39D-08 -V/T= 1.0003 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=1.43D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.06D-04 Max=4.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.17D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.26D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.68D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.01D-07 Max=8.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.92D-08 Max=1.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.92D-09 Max=3.81D-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 -- -1.18294 -1.11378 -1.08562 -1.01127 -0.98987 Alpha occ. eigenvalues -- -0.90191 -0.83909 -0.76875 -0.73976 -0.71704 Alpha occ. eigenvalues -- -0.62955 -0.60401 -0.59820 -0.58071 -0.54453 Alpha occ. eigenvalues -- -0.54147 -0.52559 -0.52153 -0.50721 -0.48602 Alpha occ. eigenvalues -- -0.47283 -0.45130 -0.44401 -0.43388 -0.42644 Alpha occ. eigenvalues -- -0.39812 -0.37088 -0.34546 -0.31155 Alpha virt. eigenvalues -- -0.02513 -0.01240 0.02100 0.03562 0.04535 Alpha virt. eigenvalues -- 0.09051 0.11318 0.14027 0.14130 0.15420 Alpha virt. eigenvalues -- 0.16812 0.18539 0.19545 0.20054 0.21127 Alpha virt. eigenvalues -- 0.21564 0.21801 0.21944 0.22317 0.22714 Alpha virt. eigenvalues -- 0.22930 0.23177 0.23973 0.29974 0.30780 Alpha virt. eigenvalues -- 0.31205 0.32186 0.34844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.063258 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.292107 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859837 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840290 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.963662 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853640 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.260464 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.981952 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.976099 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.857699 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.583543 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.324509 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.346422 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840753 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842786 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842172 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.592857 Mulliken charges: 1 1 C -0.063258 2 C -0.292107 3 H 0.140163 4 H 0.159710 5 C 0.036338 6 H 0.146360 7 C -0.260464 8 H 0.162466 9 C 0.018048 10 C 0.023901 11 S 1.142301 12 O -0.583543 13 C -0.324509 14 C -0.346422 15 H 0.159247 16 H 0.157214 17 H 0.159583 18 H 0.157828 19 O -0.592857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076905 2 C -0.132397 5 C 0.182698 7 C -0.097998 9 C 0.018048 10 C 0.023901 11 S 1.142301 12 O -0.583543 13 C -0.007097 14 C -0.029962 19 O -0.592857 APT charges: 1 1 C -0.063258 2 C -0.292107 3 H 0.140163 4 H 0.159710 5 C 0.036338 6 H 0.146360 7 C -0.260464 8 H 0.162466 9 C 0.018048 10 C 0.023901 11 S 1.142301 12 O -0.583543 13 C -0.324509 14 C -0.346422 15 H 0.159247 16 H 0.157214 17 H 0.159583 18 H 0.157828 19 O -0.592857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076905 2 C -0.132397 5 C 0.182698 7 C -0.097998 9 C 0.018048 10 C 0.023901 11 S 1.142301 12 O -0.583543 13 C -0.007097 14 C -0.029962 19 O -0.592857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1311 Y= -0.6505 Z= 0.9559 Tot= 1.1637 N-N= 3.505633622734D+02 E-N=-6.293868235702D+02 KE=-3.463358241522D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.390 19.900 119.125 28.000 3.701 62.393 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 0.004663918 0.009711189 -0.003865399 2 6 0.001078018 0.003873521 0.010077672 3 1 0.000136780 0.000232273 0.000253961 4 1 0.000147812 0.000030044 0.000084328 5 6 0.015006339 0.000479108 -0.000838817 6 1 -0.000407787 -0.000040334 -0.000108985 7 6 -0.001635442 -0.003629665 0.001377163 8 1 0.000401024 -0.000514381 0.001072284 9 6 0.003989050 -0.001677632 -0.000216294 10 6 0.006544570 -0.002628644 0.000612428 11 16 -0.010846784 -0.000059508 0.003574395 12 8 -0.014782127 -0.000032431 -0.011470570 13 6 0.002393960 -0.000456429 0.000555876 14 6 0.000030803 0.000213982 0.000098783 15 1 -0.000144852 -0.000037205 -0.000097537 16 1 0.000004524 -0.000074791 0.000016185 17 1 -0.000543515 -0.000074493 0.000200295 18 1 -0.000230728 -0.000084131 -0.000301296 19 8 -0.005805563 -0.005230472 -0.001024471 ------------------------------------------------------------------- Cartesian Forces: Max 0.015006339 RMS 0.004418607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041586291 RMS 0.007003516 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00396 0.00109 0.00439 0.01006 0.01204 Eigenvalues --- 0.01670 0.01836 0.01933 0.02020 0.02076 Eigenvalues --- 0.02274 0.02785 0.02861 0.03935 0.04421 Eigenvalues --- 0.04501 0.06295 0.06664 0.08136 0.08559 Eigenvalues --- 0.08622 0.10278 0.10680 0.10777 0.10880 Eigenvalues --- 0.11189 0.13316 0.14689 0.15072 0.15911 Eigenvalues --- 0.17630 0.18920 0.26167 0.26438 0.26875 Eigenvalues --- 0.26917 0.27297 0.27961 0.28061 0.28115 Eigenvalues --- 0.37104 0.37849 0.38472 0.39438 0.46870 Eigenvalues --- 0.52115 0.62508 0.65295 0.74262 0.75910 Eigenvalues --- 0.78295 Eigenvectors required to have negative eigenvalues: R8 D10 D24 D25 D23 1 0.57960 0.26994 0.26654 0.25285 0.23111 D6 D15 D16 D22 D21 1 -0.22900 -0.21532 -0.20174 0.20156 0.19620 RFO step: Lambda0=8.731020588D-03 Lambda=-1.24526842D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12604036 RMS(Int)= 0.02838572 Iteration 2 RMS(Cart)= 0.06009449 RMS(Int)= 0.00400208 Iteration 3 RMS(Cart)= 0.00365955 RMS(Int)= 0.00306172 Iteration 4 RMS(Cart)= 0.00001683 RMS(Int)= 0.00306171 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00306171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73288 -0.00510 0.00000 -0.04542 -0.04506 2.68782 R2 2.05943 0.00030 0.00000 0.00222 0.00222 2.06164 R3 2.55960 0.00774 0.00000 0.03244 0.03215 2.59175 R4 2.05077 0.00002 0.00000 -0.00004 -0.00004 2.05073 R5 2.57265 0.00774 0.00000 0.03934 0.03997 2.61262 R6 2.06248 0.00002 0.00000 -0.00275 -0.00275 2.05973 R7 2.80426 0.00341 0.00000 0.00862 0.00899 2.81325 R8 3.77945 0.03273 0.00000 -0.14062 -0.14062 3.63883 R9 2.05877 0.00098 0.00000 -0.00205 -0.00205 2.05672 R10 2.78234 0.00444 0.00000 0.00470 0.00401 2.78635 R11 2.81100 0.00020 0.00000 -0.00093 -0.00129 2.80971 R12 2.53439 -0.00012 0.00000 -0.00165 -0.00165 2.53275 R13 2.53792 0.00066 0.00000 -0.00043 -0.00043 2.53748 R14 2.69794 0.01275 0.00000 0.05009 0.05009 2.74803 R15 2.66688 0.00641 0.00000 0.02061 0.02061 2.68749 R16 2.04081 0.00039 0.00000 -0.00071 -0.00071 2.04010 R17 2.04088 0.00018 0.00000 -0.00047 -0.00047 2.04041 R18 2.04157 -0.00001 0.00000 0.00226 0.00226 2.04383 R19 2.04148 -0.00004 0.00000 0.00055 0.00055 2.04203 A1 2.05299 -0.00007 0.00000 0.01397 0.01750 2.07050 A2 2.10778 -0.00010 0.00000 -0.00510 -0.01458 2.09320 A3 2.12012 0.00031 0.00000 -0.01350 -0.00994 2.11018 A4 2.06681 0.00027 0.00000 0.02225 0.02480 2.09161 A5 2.08398 0.00056 0.00000 -0.01216 -0.02103 2.06295 A6 2.12624 -0.00061 0.00000 -0.01923 -0.01646 2.10978 A7 2.12347 0.00020 0.00000 0.00438 0.00378 2.12725 A8 2.11027 -0.00166 0.00000 -0.04373 -0.05403 2.05624 A9 1.62035 0.00470 0.00000 0.02981 0.03287 1.65322 A10 2.03538 0.00037 0.00000 0.01326 0.01169 2.04707 A11 1.68676 -0.01191 0.00000 -0.02128 -0.02278 1.66398 A12 1.56081 0.01324 0.00000 0.13669 0.13857 1.69938 A13 2.11684 -0.00005 0.00000 -0.00389 -0.00431 2.11252 A14 2.13405 0.00014 0.00000 -0.02029 -0.03463 2.09942 A15 2.02811 -0.00028 0.00000 0.00825 0.00753 2.03563 A16 2.02734 0.00124 0.00000 -0.00248 -0.01063 2.01671 A17 2.10258 -0.00058 0.00000 -0.00517 -0.00110 2.10148 A18 2.15284 -0.00071 0.00000 0.00739 0.01140 2.16424 A19 2.02936 -0.00124 0.00000 -0.00936 -0.01896 2.01041 A20 2.11091 0.00101 0.00000 0.00577 0.01056 2.12147 A21 2.14285 0.00022 0.00000 0.00355 0.00833 2.15118 A22 2.37385 -0.00003 0.00000 -0.09273 -0.09273 2.28112 A23 2.08966 0.04159 0.00000 0.03861 0.03861 2.12827 A24 2.15351 -0.00012 0.00000 -0.00007 -0.00007 2.15344 A25 2.15876 -0.00002 0.00000 0.00010 0.00010 2.15886 A26 1.97089 0.00013 0.00000 -0.00002 -0.00002 1.97087 A27 2.15794 -0.00003 0.00000 -0.00318 -0.00318 2.15476 A28 2.15242 0.00008 0.00000 0.00327 0.00327 2.15569 A29 1.97282 -0.00005 0.00000 -0.00009 -0.00009 1.97273 D1 -0.03871 0.00252 0.00000 0.03535 0.03498 -0.00374 D2 -3.06353 0.00055 0.00000 0.12295 0.12371 -2.93982 D3 3.03121 0.00473 0.00000 -0.03746 -0.03823 2.99298 D4 0.00640 0.00276 0.00000 0.05014 0.05050 0.05690 D5 -3.04915 -0.00178 0.00000 0.05240 0.05254 -2.99661 D6 0.19443 0.00055 0.00000 0.24522 0.24358 0.43800 D7 0.01799 0.00050 0.00000 -0.02209 -0.02123 -0.00324 D8 -3.02162 0.00282 0.00000 0.17074 0.16981 -2.85181 D9 3.00929 0.00299 0.00000 -0.09046 -0.09044 2.91885 D10 -0.31783 -0.00408 0.00000 -0.25958 -0.25717 -0.57500 D11 1.27101 0.01409 0.00000 -0.08482 -0.08501 1.18600 D12 -0.01141 0.00088 0.00000 -0.00265 -0.00360 -0.01501 D13 2.94466 -0.00618 0.00000 -0.17178 -0.17033 2.77433 D14 -1.74969 0.01199 0.00000 0.00299 0.00184 -1.74785 D15 0.41677 0.00281 0.00000 0.18095 0.17764 0.59441 D16 -2.69460 0.00475 0.00000 0.19021 0.18743 -2.50717 D17 -2.90135 -0.00391 0.00000 0.01950 0.01824 -2.88311 D18 0.27047 -0.00197 0.00000 0.02875 0.02803 0.29849 D19 -1.20581 -0.01056 0.00000 0.06524 0.06663 -1.13918 D20 1.96601 -0.00862 0.00000 0.07450 0.07642 2.04243 D21 -1.07653 -0.00039 0.00000 -0.29746 -0.29779 -1.37432 D22 3.07142 0.00018 0.00000 -0.30413 -0.30379 2.76763 D23 1.03393 -0.00129 0.00000 -0.33363 -0.33364 0.70029 D24 -0.07880 -0.00187 0.00000 -0.30750 -0.30602 -0.38482 D25 3.05117 -0.00247 0.00000 -0.31180 -0.31083 2.74034 D26 -3.12327 0.00033 0.00000 -0.12331 -0.12261 3.03730 D27 0.00670 -0.00026 0.00000 -0.12761 -0.12742 -0.12072 D28 -0.21181 0.00010 0.00000 0.09353 0.09358 -0.11823 D29 2.94164 0.00070 0.00000 0.09791 0.09847 3.04010 D30 2.89859 -0.00190 0.00000 0.08373 0.08313 2.98173 D31 -0.23114 -0.00130 0.00000 0.08811 0.08802 -0.14312 D32 3.10064 -0.00087 0.00000 -0.00630 -0.00676 3.09388 D33 -0.03779 -0.00103 0.00000 -0.00516 -0.00563 -0.04342 D34 -0.00848 0.00118 0.00000 0.00385 0.00431 -0.00416 D35 3.13628 0.00102 0.00000 0.00498 0.00545 -3.14146 D36 0.00740 0.00068 0.00000 0.00316 0.00352 0.01092 D37 3.13994 0.00004 0.00000 0.00483 0.00518 -3.13807 D38 3.13660 0.00003 0.00000 -0.00151 -0.00187 3.13473 D39 -0.01405 -0.00061 0.00000 0.00015 -0.00020 -0.01425 D40 -1.75582 -0.00850 0.00000 0.01285 0.01285 -1.74298 Item Value Threshold Converged? Maximum Force 0.041586 0.000450 NO RMS Force 0.007004 0.000300 NO Maximum Displacement 0.961505 0.001800 NO RMS Displacement 0.174244 0.001200 NO Predicted change in Energy=-2.830664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055107 0.086487 -0.150989 2 6 0 2.475662 0.638821 -1.392396 3 1 0 1.836637 0.764277 0.675507 4 1 0 2.569154 1.714539 -1.500787 5 6 0 2.515793 -0.191816 -2.496865 6 1 0 2.627675 0.199728 -3.507898 7 6 0 1.767737 -1.251446 -0.059565 8 1 0 1.318297 -1.668734 0.839561 9 6 0 2.860553 -1.623307 -2.277276 10 6 0 2.380631 -2.209512 -0.997935 11 16 0 -0.113170 -1.319825 -1.721268 12 8 0 0.605490 -0.410914 -2.599954 13 6 0 2.505080 -3.511009 -0.691879 14 6 0 3.598154 -2.289096 -3.176719 15 1 0 3.913104 -3.315623 -3.047127 16 1 0 3.942916 -1.855039 -4.104305 17 1 0 2.162914 -3.937705 0.238889 18 1 0 2.950511 -4.241331 -1.350710 19 8 0 -0.602563 -2.635738 -1.947972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422333 0.000000 3 H 1.090974 2.168021 0.000000 4 H 2.176408 1.085199 2.485121 0.000000 5 C 2.406827 1.382541 3.382204 2.151559 0.000000 6 H 3.407271 2.165932 4.294803 2.515268 1.089960 7 C 1.371496 2.418823 2.146676 3.393590 2.760948 8 H 2.145897 3.412614 2.493017 4.299814 3.840184 9 C 2.844860 2.459344 3.932923 3.439340 1.488706 10 C 2.468784 2.877088 3.455396 3.960628 2.517173 11 S 3.024056 3.262898 3.726897 4.055963 2.964018 12 O 2.888983 2.461236 3.691265 3.095431 1.925587 13 C 3.665653 4.208643 4.538131 5.288174 3.778244 14 C 4.144807 3.607838 5.221654 4.460569 2.456072 15 H 4.838813 4.521283 5.900449 5.431380 3.466040 16 H 4.791873 3.965680 5.843272 4.626815 2.717877 17 H 4.044471 4.868624 4.733470 5.927847 4.651942 18 H 4.579420 4.903377 5.513836 5.969953 4.230984 19 O 4.207477 4.528452 4.938870 5.402284 3.999773 6 7 8 9 10 6 H 0.000000 7 C 3.838802 0.000000 8 H 4.909788 1.088371 0.000000 9 C 2.211813 2.500154 3.477828 0.000000 10 C 3.487891 1.474473 2.190293 1.486834 0.000000 11 S 3.607398 2.510726 2.954434 3.040440 2.744777 12 O 2.299234 2.917343 3.731014 2.580567 2.992080 13 C 4.659888 2.459497 2.673526 2.490635 1.342778 14 C 2.691793 3.760824 4.659731 1.340272 2.497157 15 H 3.771250 4.217695 4.954957 2.136461 2.787676 16 H 2.511498 4.632024 5.600459 2.136175 3.495127 17 H 5.601140 2.731526 2.494477 3.489158 2.136302 18 H 4.947797 3.464885 3.752288 2.778609 2.139510 19 O 4.572492 3.331767 3.520673 3.623070 3.159697 11 12 13 14 15 11 S 0.000000 12 O 1.454194 0.000000 13 C 3.565973 4.106066 0.000000 14 C 4.102652 3.579980 2.976963 0.000000 15 H 4.685296 4.424658 2.750981 1.081548 0.000000 16 H 4.734676 3.935349 4.056385 1.080593 1.803280 17 H 3.984480 4.787782 1.079572 4.055145 3.774659 18 H 4.249548 4.661741 1.079740 2.750450 2.159016 19 O 1.422156 2.614252 3.464292 4.390445 4.696982 16 17 18 19 16 H 0.000000 17 H 5.135098 0.000000 18 H 3.776446 1.799812 0.000000 19 O 5.091232 3.758370 3.944489 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313873 -1.472870 1.490211 2 6 0 -0.858466 -2.003684 0.288260 3 1 0 -0.016215 -2.164727 2.279488 4 1 0 -0.966140 -3.077271 0.172183 5 6 0 -1.005949 -1.154715 -0.792906 6 1 0 -1.219803 -1.529174 -1.793935 7 6 0 -0.014064 -0.137188 1.574294 8 1 0 0.524547 0.264237 2.430628 9 6 0 -1.321941 0.273573 -0.516519 10 6 0 -0.714365 0.837510 0.717782 11 16 0 1.691395 -0.044721 -0.265979 12 8 0 0.885220 -0.937533 -1.083078 13 6 0 -0.802962 2.133967 1.056013 14 6 0 -2.143464 0.955621 -1.326605 15 1 0 -2.440232 1.980442 -1.149361 16 1 0 -2.580829 0.537706 -2.222004 17 1 0 -0.367888 2.544475 1.954717 18 1 0 -1.309482 2.875987 0.457112 19 8 0 2.160308 1.273856 -0.518964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667956 1.0818258 0.9195362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0296953062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995933 -0.025200 0.086413 -0.003830 Ang= -10.34 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) = 0.119241089128E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003423238 -0.000154032 0.001294903 2 6 -0.003136662 0.003486327 -0.003859154 3 1 0.000474353 -0.000177221 -0.000131187 4 1 0.000081813 -0.000005517 0.000651343 5 6 0.016185118 0.002493749 0.004703479 6 1 -0.000886509 0.000185259 -0.000233906 7 6 0.002966350 -0.003881850 0.003467635 8 1 0.000080719 -0.000017726 0.000010409 9 6 -0.002605512 -0.001431168 -0.003113705 10 6 -0.001396798 -0.001214092 -0.000665240 11 16 -0.000639741 0.002944944 -0.000019772 12 8 -0.008681348 -0.004307368 -0.004338957 13 6 0.000140403 0.000667818 -0.000354269 14 6 -0.000485990 -0.000076659 0.000214761 15 1 -0.000001133 0.000139486 0.000063290 16 1 -0.000110380 -0.000017454 0.000013992 17 1 -0.000032519 0.000108552 -0.000007487 18 1 0.000035865 0.000154019 0.000042775 19 8 0.001435211 0.001102933 0.002261090 ------------------------------------------------------------------- Cartesian Forces: Max 0.016185118 RMS 0.003054062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007965108 RMS 0.001860228 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00278 0.00205 0.00684 0.01009 0.01164 Eigenvalues --- 0.01670 0.01841 0.01943 0.02021 0.02098 Eigenvalues --- 0.02270 0.02822 0.03064 0.03940 0.04425 Eigenvalues --- 0.04505 0.06268 0.06675 0.08056 0.08557 Eigenvalues --- 0.08620 0.10236 0.10620 0.10753 0.10850 Eigenvalues --- 0.11052 0.13248 0.14555 0.15062 0.15785 Eigenvalues --- 0.17650 0.19004 0.26163 0.26439 0.26875 Eigenvalues --- 0.26917 0.27283 0.27960 0.28048 0.28101 Eigenvalues --- 0.36980 0.37693 0.38364 0.39426 0.46893 Eigenvalues --- 0.52112 0.62175 0.65430 0.74215 0.75904 Eigenvalues --- 0.78297 Eigenvectors required to have negative eigenvalues: R8 D10 D24 D15 D25 1 -0.61607 -0.29188 -0.25773 0.25555 -0.24971 D16 D6 D13 D8 D11 1 0.24615 0.23993 -0.21497 0.17792 -0.14008 RFO step: Lambda0=8.507731347D-03 Lambda=-5.12268286D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.10959818 RMS(Int)= 0.00844137 Iteration 2 RMS(Cart)= 0.01183891 RMS(Int)= 0.00130708 Iteration 3 RMS(Cart)= 0.00005394 RMS(Int)= 0.00130687 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68782 0.00501 0.00000 -0.02521 -0.02520 2.66262 R2 2.06164 -0.00030 0.00000 0.00040 0.00040 2.06204 R3 2.59175 0.00305 0.00000 0.02220 0.02235 2.61410 R4 2.05073 -0.00006 0.00000 -0.00390 -0.00390 2.04683 R5 2.61262 0.00042 0.00000 0.02786 0.02772 2.64034 R6 2.05973 0.00019 0.00000 0.00180 0.00180 2.06152 R7 2.81325 0.00091 0.00000 0.01274 0.01261 2.82586 R8 3.63883 0.00797 0.00000 -0.25908 -0.25908 3.37975 R9 2.05672 -0.00002 0.00000 -0.00010 -0.00010 2.05663 R10 2.78635 -0.00024 0.00000 0.00387 0.00400 2.79035 R11 2.80971 0.00029 0.00000 0.00055 0.00054 2.81024 R12 2.53275 -0.00055 0.00000 -0.00314 -0.00314 2.52961 R13 2.53748 -0.00096 0.00000 -0.00283 -0.00283 2.53465 R14 2.74803 -0.00157 0.00000 0.03199 0.03199 2.78002 R15 2.68749 -0.00187 0.00000 0.00449 0.00449 2.69198 R16 2.04010 -0.00004 0.00000 0.00026 0.00026 2.04036 R17 2.04041 -0.00012 0.00000 -0.00118 -0.00118 2.03923 R18 2.04383 -0.00013 0.00000 0.00030 0.00030 2.04412 R19 2.04203 -0.00005 0.00000 -0.00022 -0.00022 2.04181 A1 2.07050 -0.00052 0.00000 0.01439 0.01613 2.08662 A2 2.09320 0.00119 0.00000 -0.01397 -0.01803 2.07517 A3 2.11018 -0.00049 0.00000 -0.00517 -0.00350 2.10668 A4 2.09161 0.00070 0.00000 0.01999 0.02186 2.11347 A5 2.06295 -0.00218 0.00000 -0.02798 -0.03219 2.03076 A6 2.10978 0.00168 0.00000 0.00245 0.00434 2.11412 A7 2.12725 0.00127 0.00000 0.00032 -0.00022 2.12702 A8 2.05624 0.00157 0.00000 -0.03551 -0.04039 2.01585 A9 1.65322 -0.00236 0.00000 0.10231 0.10297 1.75620 A10 2.04707 -0.00207 0.00000 0.00199 0.00190 2.04897 A11 1.66398 0.00013 0.00000 -0.01651 -0.01708 1.64690 A12 1.69938 0.00006 0.00000 0.00953 0.01111 1.71049 A13 2.11252 0.00027 0.00000 -0.00112 -0.00074 2.11179 A14 2.09942 -0.00007 0.00000 -0.02411 -0.02848 2.07094 A15 2.03563 0.00020 0.00000 0.00279 0.00311 2.03874 A16 2.01671 0.00152 0.00000 -0.02120 -0.02508 1.99163 A17 2.10148 -0.00058 0.00000 0.00826 0.01017 2.11166 A18 2.16424 -0.00095 0.00000 0.01253 0.01443 2.17867 A19 2.01041 0.00005 0.00000 -0.01914 -0.02295 1.98746 A20 2.12147 0.00022 0.00000 0.01099 0.01285 2.13432 A21 2.15118 -0.00026 0.00000 0.00794 0.00978 2.16096 A22 2.28112 0.00422 0.00000 0.00229 0.00229 2.28340 A23 2.12827 -0.00515 0.00000 0.02415 0.02415 2.15242 A24 2.15344 -0.00008 0.00000 -0.00258 -0.00258 2.15086 A25 2.15886 -0.00005 0.00000 0.00010 0.00009 2.15895 A26 1.97087 0.00013 0.00000 0.00251 0.00250 1.97337 A27 2.15476 -0.00005 0.00000 -0.00213 -0.00213 2.15263 A28 2.15569 -0.00002 0.00000 0.00168 0.00168 2.15737 A29 1.97273 0.00006 0.00000 0.00044 0.00044 1.97317 D1 -0.00374 0.00002 0.00000 0.02654 0.02646 0.02273 D2 -2.93982 -0.00120 0.00000 0.05613 0.05602 -2.88380 D3 2.99298 0.00128 0.00000 -0.01059 -0.01079 2.98219 D4 0.05690 0.00006 0.00000 0.01900 0.01877 0.07566 D5 -2.99661 -0.00066 0.00000 0.05893 0.05881 -2.93780 D6 0.43800 -0.00227 0.00000 0.14864 0.14769 0.58569 D7 -0.00324 0.00063 0.00000 0.02256 0.02275 0.01951 D8 -2.85181 -0.00098 0.00000 0.11227 0.11162 -2.74019 D9 2.91885 0.00042 0.00000 -0.05892 -0.05859 2.86026 D10 -0.57500 0.00250 0.00000 -0.16608 -0.16452 -0.73952 D11 1.18600 0.00155 0.00000 -0.10516 -0.10575 1.08026 D12 -0.01501 -0.00069 0.00000 -0.03111 -0.03117 -0.04618 D13 2.77433 0.00139 0.00000 -0.13826 -0.13710 2.63723 D14 -1.74785 0.00044 0.00000 -0.07735 -0.07833 -1.82618 D15 0.59441 -0.00198 0.00000 0.14866 0.14733 0.74174 D16 -2.50717 -0.00160 0.00000 0.15917 0.15811 -2.34906 D17 -2.88311 0.00065 0.00000 0.04658 0.04640 -2.83672 D18 0.29849 0.00103 0.00000 0.05710 0.05718 0.35567 D19 -1.13918 0.00037 0.00000 0.03329 0.03329 -1.10589 D20 2.04243 0.00075 0.00000 0.04381 0.04407 2.08650 D21 -1.37432 0.00493 0.00000 0.20573 0.20645 -1.16787 D22 2.76763 0.00400 0.00000 0.19124 0.19087 2.95849 D23 0.70029 0.00609 0.00000 0.19079 0.19045 0.89074 D24 -0.38482 0.00171 0.00000 -0.15559 -0.15469 -0.53951 D25 2.74034 0.00157 0.00000 -0.16989 -0.16911 2.57123 D26 3.03730 0.00015 0.00000 -0.06932 -0.06916 2.96814 D27 -0.12072 0.00002 0.00000 -0.08362 -0.08358 -0.20430 D28 -0.11823 0.00097 0.00000 0.00957 0.00981 -0.10842 D29 3.04010 0.00110 0.00000 0.02412 0.02446 3.06456 D30 2.98173 0.00059 0.00000 -0.00152 -0.00161 2.98012 D31 -0.14312 0.00072 0.00000 0.01303 0.01304 -0.13008 D32 3.09388 -0.00024 0.00000 -0.00873 -0.00907 3.08481 D33 -0.04342 -0.00025 0.00000 -0.00849 -0.00882 -0.05224 D34 -0.00416 0.00012 0.00000 0.00353 0.00387 -0.00029 D35 -3.14146 0.00010 0.00000 0.00377 0.00411 -3.13735 D36 0.01092 0.00008 0.00000 0.01153 0.01175 0.02267 D37 -3.13807 0.00014 0.00000 0.01676 0.01699 -3.12107 D38 3.13473 -0.00006 0.00000 -0.00420 -0.00443 3.13030 D39 -0.01425 -0.00001 0.00000 0.00104 0.00081 -0.01344 D40 -1.74298 0.00316 0.00000 -0.09444 -0.09444 -1.83742 Item Value Threshold Converged? Maximum Force 0.007965 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.537731 0.001800 NO RMS Displacement 0.109652 0.001200 NO Predicted change in Energy= 2.475237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051224 0.054316 -0.182691 2 6 0 2.512027 0.609508 -1.392938 3 1 0 1.855945 0.707570 0.669251 4 1 0 2.696066 1.672802 -1.486308 5 6 0 2.437862 -0.212467 -2.520347 6 1 0 2.519216 0.188294 -3.531712 7 6 0 1.649515 -1.269273 -0.164543 8 1 0 1.115791 -1.681337 0.689730 9 6 0 2.849234 -1.634457 -2.308494 10 6 0 2.342305 -2.231655 -1.044415 11 16 0 -0.090368 -1.233806 -1.615511 12 8 0 0.671784 -0.476397 -2.620328 13 6 0 2.521661 -3.515768 -0.701029 14 6 0 3.655925 -2.255377 -3.177738 15 1 0 4.018007 -3.264794 -3.036116 16 1 0 4.015770 -1.800800 -4.089496 17 1 0 2.158134 -3.937243 0.224163 18 1 0 3.040110 -4.233650 -1.317748 19 8 0 -0.650525 -2.542709 -1.663416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408998 0.000000 3 H 1.091184 2.166261 0.000000 4 H 2.175945 1.083135 2.506774 0.000000 5 C 2.384386 1.397210 3.370257 2.165674 0.000000 6 H 3.384214 2.179868 4.284585 2.533518 1.090911 7 C 1.383324 2.404724 2.155396 3.390890 2.699655 8 H 2.156072 3.396314 2.501025 4.299146 3.769621 9 C 2.829807 2.446902 3.916463 3.411365 1.495380 10 C 2.460276 2.867487 3.436894 3.945276 2.502923 11 S 2.880738 3.196843 3.574523 4.028558 2.872944 12 O 2.850716 2.464177 3.691253 3.162716 1.788487 13 C 3.638061 4.182910 4.489703 5.250557 3.772100 14 C 4.108534 3.563928 5.178640 4.383247 2.467655 15 H 4.798621 4.469701 5.846704 5.341282 3.475569 16 H 4.750160 3.916919 5.796761 4.536972 2.734012 17 H 4.013665 4.838719 4.675865 5.889626 4.635142 18 H 4.544546 4.872444 5.455829 5.918864 4.240148 19 O 4.029458 4.473407 4.721022 5.385311 3.962637 6 7 8 9 10 6 H 0.000000 7 C 3.770770 0.000000 8 H 4.825525 1.088320 0.000000 9 C 2.219819 2.483789 3.463577 0.000000 10 C 3.474780 1.476588 2.194184 1.487117 0.000000 11 S 3.536117 2.265781 2.639932 3.046639 2.690679 12 O 2.164588 2.759618 3.550423 2.485887 2.890514 13 C 4.661850 2.468846 2.697373 2.496113 1.341279 14 C 2.718259 3.751990 4.662522 1.338611 2.505440 15 H 3.796816 4.223481 4.981177 2.133885 2.800398 16 H 2.550939 4.613777 5.591525 2.135520 3.501234 17 H 5.590799 2.743693 2.528308 3.492105 2.133598 18 H 4.972581 3.471479 3.774556 2.788157 2.137669 19 O 4.582158 3.026293 3.065800 3.672787 3.071962 11 12 13 14 15 11 S 0.000000 12 O 1.471123 0.000000 13 C 3.586967 4.042714 0.000000 14 C 4.185556 3.518605 3.001538 0.000000 15 H 4.798102 4.375529 2.784721 1.081704 0.000000 16 H 4.827262 3.885195 4.081077 1.080477 1.803579 17 H 3.968468 4.719939 1.079710 4.079827 3.813232 18 H 4.345989 4.628459 1.079113 2.784306 2.201762 19 O 1.424534 2.633216 3.454823 4.573975 4.919442 16 17 18 19 16 H 0.000000 17 H 5.159735 0.000000 18 H 3.814874 1.800897 0.000000 19 O 5.311366 3.660088 4.074255 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044540 -1.300422 1.583452 2 6 0 -0.717798 -1.979359 0.548540 3 1 0 0.373588 -1.867828 2.416459 4 1 0 -0.846014 -3.054534 0.575749 5 6 0 -0.944318 -1.254343 -0.624164 6 1 0 -1.215327 -1.743812 -1.560680 7 6 0 0.262002 0.038085 1.416071 8 1 0 0.938932 0.547701 2.099078 9 6 0 -1.394486 0.158492 -0.430753 10 6 0 -0.667476 0.886121 0.643273 11 16 0 1.645490 -0.035531 -0.376777 12 8 0 0.736652 -0.912986 -1.130625 13 6 0 -0.853979 2.184494 0.923408 14 6 0 -2.409738 0.662022 -1.143213 15 1 0 -2.799436 1.660728 -0.998969 16 1 0 -2.926877 0.113771 -1.917435 17 1 0 -0.328131 2.701138 1.712291 18 1 0 -1.540377 2.820391 0.385842 19 8 0 2.093075 1.290535 -0.642323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3308794 1.0975609 0.9260639 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 350.4531743056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997594 0.042600 -0.047507 -0.027096 Ang= 7.95 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) = 0.109399483338E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004434337 0.022721196 -0.009999427 2 6 -0.011011367 0.008326655 0.020273143 3 1 0.002537517 -0.000640113 0.000462865 4 1 0.001418292 -0.000167702 0.000798436 5 6 -0.004554998 -0.012135264 -0.013505129 6 1 0.002164719 0.001371231 -0.001134429 7 6 -0.017072642 -0.019622756 -0.000244661 8 1 0.004336714 -0.001071643 0.004896673 9 6 0.001069857 -0.003624765 -0.002810523 10 6 0.004640005 -0.003527058 -0.000334959 11 16 -0.003826626 -0.001299619 0.013699092 12 8 0.016478731 0.011270925 -0.013568623 13 6 0.000015492 0.001382942 -0.000606228 14 6 -0.001162899 0.000008018 0.000681373 15 1 -0.000258992 -0.000040018 -0.000071304 16 1 -0.000036379 0.000054570 0.000054856 17 1 -0.000080968 -0.000000303 0.000021330 18 1 -0.000442810 -0.000099101 -0.000331605 19 8 0.001352017 -0.002907197 0.001719118 ------------------------------------------------------------------- Cartesian Forces: Max 0.022721196 RMS 0.007477089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023672015 RMS 0.005143669 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04539 0.00216 0.00764 0.01011 0.01612 Eigenvalues --- 0.01683 0.01862 0.01944 0.02026 0.02163 Eigenvalues --- 0.02437 0.02868 0.03046 0.04371 0.04425 Eigenvalues --- 0.04664 0.06252 0.06816 0.07914 0.08554 Eigenvalues --- 0.08619 0.10190 0.10485 0.10725 0.10822 Eigenvalues --- 0.10949 0.13073 0.14383 0.15043 0.15672 Eigenvalues --- 0.17625 0.18951 0.26160 0.26428 0.26875 Eigenvalues --- 0.26916 0.27271 0.27960 0.28012 0.28091 Eigenvalues --- 0.36789 0.37447 0.38255 0.39394 0.46809 Eigenvalues --- 0.52103 0.61619 0.65127 0.74147 0.75889 Eigenvalues --- 0.78269 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D10 D6 1 -0.71337 -0.21715 -0.20725 -0.20675 0.19856 D13 D8 D16 D15 D22 1 -0.19453 0.19261 0.17133 0.17062 0.13971 RFO step: Lambda0=5.905940238D-03 Lambda=-9.12794749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07376665 RMS(Int)= 0.00406139 Iteration 2 RMS(Cart)= 0.00633223 RMS(Int)= 0.00119115 Iteration 3 RMS(Cart)= 0.00003253 RMS(Int)= 0.00119107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66262 -0.00626 0.00000 0.00551 0.00557 2.66819 R2 2.06204 -0.00048 0.00000 -0.00129 -0.00129 2.06075 R3 2.61410 0.02215 0.00000 0.00388 0.00417 2.61827 R4 2.04683 0.00001 0.00000 0.00095 0.00095 2.04778 R5 2.64034 0.01650 0.00000 -0.00692 -0.00715 2.63319 R6 2.06152 0.00172 0.00000 0.00236 0.00236 2.06388 R7 2.82586 0.00406 0.00000 -0.00848 -0.00872 2.81714 R8 3.37975 -0.01497 0.00000 0.20975 0.20975 3.58950 R9 2.05663 0.00212 0.00000 0.00298 0.00298 2.05961 R10 2.79035 0.00443 0.00000 0.00372 0.00391 2.79426 R11 2.81024 0.00191 0.00000 0.00120 0.00113 2.81138 R12 2.52961 -0.00132 0.00000 0.00120 0.00120 2.53081 R13 2.53465 -0.00153 0.00000 -0.00015 -0.00015 2.53450 R14 2.78002 0.01398 0.00000 -0.00451 -0.00451 2.77551 R15 2.69198 0.00208 0.00000 0.00003 0.00003 2.69201 R16 2.04036 0.00005 0.00000 0.00082 0.00082 2.04117 R17 2.03923 0.00004 0.00000 0.00088 0.00088 2.04010 R18 2.04412 -0.00006 0.00000 -0.00071 -0.00071 2.04341 R19 2.04181 -0.00004 0.00000 -0.00002 -0.00002 2.04179 A1 2.08662 -0.00075 0.00000 -0.00791 -0.00701 2.07961 A2 2.07517 0.00215 0.00000 0.02499 0.02156 2.09673 A3 2.10668 -0.00090 0.00000 -0.00729 -0.00641 2.10027 A4 2.11347 0.00036 0.00000 -0.01291 -0.01214 2.10133 A5 2.03076 -0.00156 0.00000 0.02750 0.02319 2.05395 A6 2.11412 0.00166 0.00000 0.00169 0.00246 2.11658 A7 2.12702 0.00160 0.00000 -0.00154 -0.00246 2.12456 A8 2.01585 0.00173 0.00000 0.05634 0.05118 2.06703 A9 1.75620 -0.00980 0.00000 -0.06746 -0.06592 1.69028 A10 2.04897 -0.00212 0.00000 -0.00588 -0.00666 2.04231 A11 1.64690 0.00495 0.00000 0.00895 0.00827 1.65517 A12 1.71049 0.00219 0.00000 -0.05285 -0.05103 1.65946 A13 2.11179 0.00062 0.00000 -0.00431 -0.00323 2.10855 A14 2.07094 -0.00257 0.00000 0.02208 0.01899 2.08993 A15 2.03874 0.00110 0.00000 -0.00437 -0.00321 2.03553 A16 1.99163 0.00194 0.00000 0.02223 0.01868 2.01031 A17 2.11166 -0.00062 0.00000 -0.00823 -0.00645 2.10521 A18 2.17867 -0.00133 0.00000 -0.01422 -0.01249 2.16618 A19 1.98746 0.00121 0.00000 0.02687 0.02371 2.01117 A20 2.13432 -0.00002 0.00000 -0.01602 -0.01445 2.11987 A21 2.16096 -0.00117 0.00000 -0.01088 -0.00929 2.15167 A22 2.28340 0.00217 0.00000 0.01326 0.01326 2.29667 A23 2.15242 -0.02367 0.00000 -0.05632 -0.05632 2.09609 A24 2.15086 0.00001 0.00000 0.00018 0.00017 2.15103 A25 2.15895 -0.00009 0.00000 -0.00022 -0.00023 2.15872 A26 1.97337 0.00008 0.00000 0.00001 0.00000 1.97337 A27 2.15263 -0.00004 0.00000 0.00163 0.00163 2.15426 A28 2.15737 -0.00006 0.00000 -0.00163 -0.00163 2.15574 A29 1.97317 0.00010 0.00000 0.00002 0.00001 1.97318 D1 0.02273 -0.00123 0.00000 -0.02248 -0.02265 0.00008 D2 -2.88380 -0.00363 0.00000 -0.09870 -0.09859 -2.98240 D3 2.98219 0.00179 0.00000 0.03681 0.03694 3.01914 D4 0.07566 -0.00060 0.00000 -0.03941 -0.03900 0.03666 D5 -2.93780 -0.00424 0.00000 -0.07598 -0.07632 -3.01411 D6 0.58569 -0.00196 0.00000 -0.11494 -0.11536 0.47033 D7 0.01951 -0.00115 0.00000 -0.01600 -0.01603 0.00348 D8 -2.74019 0.00113 0.00000 -0.05496 -0.05508 -2.79527 D9 2.86026 0.00077 0.00000 0.05093 0.05119 2.91145 D10 -0.73952 0.00305 0.00000 0.16561 0.16728 -0.57224 D11 1.08026 0.00083 0.00000 0.08606 0.08549 1.16575 D12 -0.04618 -0.00143 0.00000 -0.02322 -0.02338 -0.06956 D13 2.63723 0.00085 0.00000 0.09147 0.09271 2.72994 D14 -1.82618 -0.00137 0.00000 0.01191 0.01092 -1.81526 D15 0.74174 -0.00333 0.00000 -0.14990 -0.15137 0.59036 D16 -2.34906 -0.00316 0.00000 -0.14473 -0.14608 -2.49514 D17 -2.83672 -0.00019 0.00000 -0.04034 -0.04053 -2.87725 D18 0.35567 -0.00002 0.00000 -0.03517 -0.03523 0.32044 D19 -1.10589 0.00621 0.00000 -0.06033 -0.05981 -1.16570 D20 2.08650 0.00638 0.00000 -0.05517 -0.05451 2.03199 D21 -1.16787 0.00534 0.00000 0.08369 0.08369 -1.08418 D22 2.95849 0.00443 0.00000 0.09739 0.09724 3.05573 D23 0.89074 0.00525 0.00000 0.11022 0.11037 1.00111 D24 -0.53951 0.00050 0.00000 0.12254 0.12275 -0.41676 D25 2.57123 0.00140 0.00000 0.12152 0.12156 2.69280 D26 2.96814 0.00275 0.00000 0.08550 0.08556 3.05370 D27 -0.20430 0.00365 0.00000 0.08448 0.08438 -0.11993 D28 -0.10842 0.00319 0.00000 0.01189 0.01164 -0.09678 D29 3.06456 0.00225 0.00000 0.01301 0.01294 3.07750 D30 2.98012 0.00304 0.00000 0.00677 0.00639 2.98651 D31 -0.13008 0.00210 0.00000 0.00789 0.00768 -0.12240 D32 3.08481 0.00017 0.00000 0.00463 0.00452 3.08933 D33 -0.05224 -0.00003 0.00000 -0.00267 -0.00278 -0.05502 D34 -0.00029 0.00026 0.00000 0.00924 0.00935 0.00906 D35 -3.13735 0.00006 0.00000 0.00195 0.00205 -3.13530 D36 0.02267 -0.00047 0.00000 0.00364 0.00376 0.02643 D37 -3.12107 -0.00099 0.00000 -0.00708 -0.00695 -3.12803 D38 3.13030 0.00057 0.00000 0.00318 0.00306 3.13336 D39 -0.01344 0.00005 0.00000 -0.00754 -0.00766 -0.02110 D40 -1.83742 0.00585 0.00000 0.01547 0.01547 -1.82195 Item Value Threshold Converged? Maximum Force 0.023672 0.000450 NO RMS Force 0.005144 0.000300 NO Maximum Displacement 0.264497 0.001800 NO RMS Displacement 0.073334 0.001200 NO Predicted change in Energy=-1.978427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.988693 0.063648 -0.188471 2 6 0 2.441415 0.633354 -1.398456 3 1 0 1.770429 0.716628 0.657208 4 1 0 2.570253 1.705807 -1.485135 5 6 0 2.525278 -0.197712 -2.513770 6 1 0 2.659182 0.203906 -3.520540 7 6 0 1.686991 -1.287177 -0.125713 8 1 0 1.226110 -1.715496 0.764238 9 6 0 2.872383 -1.632447 -2.305353 10 6 0 2.356651 -2.231908 -1.045208 11 16 0 -0.092668 -1.171081 -1.640759 12 8 0 0.660680 -0.502517 -2.709717 13 6 0 2.511561 -3.525937 -0.728487 14 6 0 3.652160 -2.279747 -3.180872 15 1 0 3.970451 -3.304935 -3.050688 16 1 0 4.026019 -1.832927 -4.090814 17 1 0 2.143303 -3.958959 0.189984 18 1 0 3.004861 -4.243640 -1.366486 19 8 0 -0.604070 -2.496103 -1.530649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411944 0.000000 3 H 1.090502 2.164003 0.000000 4 H 2.171689 1.083636 2.491551 0.000000 5 C 2.400676 1.393423 3.385397 2.164139 0.000000 6 H 3.401751 2.176025 4.301900 2.531104 1.092160 7 C 1.385530 2.424350 2.152943 3.403841 2.755445 8 H 2.157439 3.416330 2.494588 4.309491 3.838859 9 C 2.852864 2.478316 3.938175 3.450794 1.490766 10 C 2.477694 2.888200 3.454815 3.967967 2.514570 11 S 2.822369 3.120300 3.509307 3.923245 2.926301 12 O 2.905313 2.486086 3.748872 3.165875 1.899481 13 C 3.667442 4.213489 4.524245 5.286503 3.776839 14 C 4.148866 3.623406 5.220157 4.464380 2.459626 15 H 4.844275 4.536292 5.895893 5.433143 3.468666 16 H 4.793326 3.980240 5.842229 4.629413 2.722723 17 H 4.043328 4.868404 4.713645 5.922658 4.647921 18 H 4.579634 4.909538 5.497583 5.966480 4.232705 19 O 3.882807 4.368747 4.554844 5.266350 4.005240 6 7 8 9 10 6 H 0.000000 7 C 3.833189 0.000000 8 H 4.908882 1.089899 0.000000 9 C 2.212312 2.505034 3.484178 0.000000 10 C 3.485969 1.478659 2.195199 1.487716 0.000000 11 S 3.605114 2.340092 2.796350 3.073446 2.734812 12 O 2.269467 2.888959 3.722820 2.516323 2.938996 13 C 4.661447 2.460752 2.675501 2.490383 1.341202 14 C 2.696278 3.765778 4.665618 1.339248 2.498339 15 H 3.775203 4.223862 4.960986 2.135063 2.788850 16 H 2.518362 4.635831 5.605784 2.135168 3.495954 17 H 5.600318 2.728791 2.490810 3.488685 2.133992 18 H 4.953798 3.466550 3.754391 2.778012 2.137864 19 O 4.679586 2.946915 3.037336 3.664941 3.011863 11 12 13 14 15 11 S 0.000000 12 O 1.468734 0.000000 13 C 3.627616 4.061048 0.000000 14 C 4.198194 3.511338 2.977945 0.000000 15 H 4.801059 4.350218 2.751330 1.081327 0.000000 16 H 4.837809 3.873362 4.057723 1.080469 1.803263 17 H 4.015402 4.749045 1.080143 4.056978 3.777323 18 H 4.371559 4.614700 1.079576 2.750976 2.156401 19 O 1.424548 2.638973 3.378044 4.570070 4.887838 16 17 18 19 16 H 0.000000 17 H 5.137106 0.000000 18 H 3.778394 1.801644 0.000000 19 O 5.332164 3.556484 4.013131 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201730 -1.208540 1.618766 2 6 0 -0.421636 -2.014575 0.641367 3 1 0 0.723153 -1.687188 2.448350 4 1 0 -0.382217 -3.094980 0.715115 5 6 0 -0.909118 -1.384945 -0.502117 6 1 0 -1.208023 -1.951627 -1.386617 7 6 0 0.274346 0.164159 1.445232 8 1 0 0.853541 0.783552 2.129898 9 6 0 -1.436546 0.003822 -0.377496 10 6 0 -0.746083 0.855314 0.628248 11 16 0 1.635407 0.059513 -0.455451 12 8 0 0.775033 -0.862509 -1.208322 13 6 0 -1.039942 2.149336 0.823121 14 6 0 -2.500988 0.395690 -1.089527 15 1 0 -2.949505 1.375551 -1.000240 16 1 0 -2.998571 -0.233019 -1.813785 17 1 0 -0.543328 2.765094 1.558598 18 1 0 -1.785996 2.685848 0.256515 19 8 0 1.924199 1.442885 -0.634949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3194453 1.0957172 0.9241361 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 349.6294509561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998478 0.020500 -0.016836 -0.048351 Ang= 6.32 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) = 0.991939171354E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001815566 0.002031102 -0.000014940 2 6 -0.001402785 -0.000432431 0.001551815 3 1 0.000040159 0.000199348 0.000115510 4 1 -0.000426139 0.000073390 -0.000289945 5 6 0.001129432 -0.002069597 -0.000644806 6 1 0.000106204 0.000577765 0.000636869 7 6 -0.002461594 0.000662778 -0.002686985 8 1 0.001018371 -0.000162643 0.000404483 9 6 0.000013310 0.000702719 0.000947603 10 6 0.001444197 0.000622575 0.000582323 11 16 -0.000118372 -0.001586158 0.002646770 12 8 0.001784377 0.001163682 -0.001283723 13 6 -0.000212466 -0.000281037 -0.000148213 14 6 -0.000738344 -0.000227414 -0.000708422 15 1 -0.000082887 -0.000096027 -0.000039666 16 1 0.000052889 0.000001363 -0.000037272 17 1 -0.000053590 -0.000052219 -0.000018755 18 1 -0.000141869 -0.000064715 -0.000042093 19 8 -0.001766459 -0.001062482 -0.000970553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686985 RMS 0.001029370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004377561 RMS 0.000989297 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04797 0.00217 0.00669 0.01036 0.01580 Eigenvalues --- 0.01674 0.01872 0.01965 0.02028 0.02234 Eigenvalues --- 0.02472 0.02893 0.03779 0.04370 0.04436 Eigenvalues --- 0.04708 0.06431 0.06892 0.08160 0.08557 Eigenvalues --- 0.08621 0.10260 0.10585 0.10763 0.10869 Eigenvalues --- 0.10991 0.13250 0.14530 0.15061 0.15826 Eigenvalues --- 0.17670 0.19716 0.26163 0.26454 0.26875 Eigenvalues --- 0.26917 0.27294 0.27960 0.28052 0.28109 Eigenvalues --- 0.36960 0.37754 0.38354 0.39412 0.46844 Eigenvalues --- 0.52113 0.62139 0.65527 0.74249 0.75923 Eigenvalues --- 0.78367 Eigenvectors required to have negative eigenvalues: R8 D24 D10 D25 D6 1 0.71339 0.22101 0.21996 0.21184 -0.20159 D13 D8 D16 D15 R14 1 0.19979 -0.19109 -0.18461 -0.18323 -0.13607 RFO step: Lambda0=1.627147189D-07 Lambda=-1.13839428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04929371 RMS(Int)= 0.00173768 Iteration 2 RMS(Cart)= 0.00222987 RMS(Int)= 0.00019694 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00019686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66819 -0.00258 0.00000 -0.01079 -0.01087 2.65731 R2 2.06075 0.00020 0.00000 0.00026 0.00026 2.06101 R3 2.61827 0.00030 0.00000 0.00464 0.00466 2.62293 R4 2.04778 0.00005 0.00000 0.00144 0.00144 2.04922 R5 2.63319 0.00071 0.00000 0.00393 0.00383 2.63702 R6 2.06388 -0.00036 0.00000 0.00016 0.00016 2.06405 R7 2.81714 -0.00133 0.00000 -0.00458 -0.00469 2.81245 R8 3.58950 0.00030 0.00000 0.00702 0.00702 3.59652 R9 2.05961 -0.00004 0.00000 0.00086 0.00086 2.06047 R10 2.79426 0.00041 0.00000 0.00068 0.00086 2.79512 R11 2.81138 -0.00063 0.00000 -0.00048 -0.00039 2.81098 R12 2.53081 0.00022 0.00000 0.00066 0.00066 2.53147 R13 2.53450 0.00029 0.00000 0.00101 0.00101 2.53552 R14 2.77551 0.00339 0.00000 0.01443 0.01443 2.78994 R15 2.69201 0.00155 0.00000 0.00776 0.00776 2.69976 R16 2.04117 0.00002 0.00000 -0.00007 -0.00007 2.04111 R17 2.04010 0.00000 0.00000 0.00033 0.00033 2.04043 R18 2.04341 0.00006 0.00000 0.00040 0.00040 2.04381 R19 2.04179 0.00005 0.00000 0.00026 0.00026 2.04205 A1 2.07961 0.00066 0.00000 0.00737 0.00739 2.08700 A2 2.09673 -0.00151 0.00000 -0.01056 -0.01063 2.08610 A3 2.10027 0.00079 0.00000 0.00224 0.00229 2.10256 A4 2.10133 -0.00026 0.00000 0.00285 0.00299 2.10432 A5 2.05395 0.00073 0.00000 0.00562 0.00541 2.05936 A6 2.11658 -0.00047 0.00000 -0.00687 -0.00684 2.10974 A7 2.12456 -0.00164 0.00000 -0.02169 -0.02185 2.10271 A8 2.06703 0.00101 0.00000 0.02114 0.02078 2.08781 A9 1.69028 0.00101 0.00000 0.00161 0.00211 1.69238 A10 2.04231 0.00071 0.00000 0.00949 0.00963 2.05194 A11 1.65517 -0.00002 0.00000 0.01724 0.01736 1.67253 A12 1.65946 -0.00127 0.00000 -0.04689 -0.04684 1.61262 A13 2.10855 -0.00041 0.00000 -0.00891 -0.00943 2.09913 A14 2.08993 0.00096 0.00000 0.00159 0.00100 2.09092 A15 2.03553 -0.00073 0.00000 -0.00977 -0.01019 2.02534 A16 2.01031 -0.00110 0.00000 -0.00702 -0.00762 2.00269 A17 2.10521 0.00046 0.00000 0.00364 0.00354 2.10875 A18 2.16618 0.00065 0.00000 0.00556 0.00546 2.17164 A19 2.01117 -0.00003 0.00000 0.00270 0.00261 2.01378 A20 2.11987 0.00007 0.00000 -0.00192 -0.00199 2.11788 A21 2.15167 -0.00003 0.00000 -0.00010 -0.00018 2.15149 A22 2.29667 -0.00124 0.00000 -0.04321 -0.04321 2.25345 A23 2.09609 0.00438 0.00000 0.00081 0.00081 2.09690 A24 2.15103 0.00002 0.00000 0.00176 0.00176 2.15278 A25 2.15872 0.00003 0.00000 0.00002 0.00002 2.15875 A26 1.97337 -0.00005 0.00000 -0.00175 -0.00175 1.97162 A27 2.15426 -0.00004 0.00000 -0.00013 -0.00013 2.15413 A28 2.15574 0.00005 0.00000 -0.00028 -0.00028 2.15546 A29 1.97318 -0.00001 0.00000 0.00041 0.00041 1.97360 D1 0.00008 -0.00036 0.00000 -0.01855 -0.01837 -0.01829 D2 -2.98240 -0.00033 0.00000 -0.02906 -0.02905 -3.01145 D3 3.01914 -0.00086 0.00000 -0.02715 -0.02671 2.99242 D4 0.03666 -0.00083 0.00000 -0.03767 -0.03739 -0.00073 D5 -3.01411 -0.00019 0.00000 -0.02675 -0.02695 -3.04107 D6 0.47033 0.00055 0.00000 0.03277 0.03258 0.50290 D7 0.00348 -0.00071 0.00000 -0.03511 -0.03502 -0.03154 D8 -2.79527 0.00003 0.00000 0.02441 0.02451 -2.77076 D9 2.91145 -0.00021 0.00000 0.01207 0.01246 2.92391 D10 -0.57224 0.00022 0.00000 0.04421 0.04456 -0.52768 D11 1.16575 -0.00045 0.00000 -0.00462 -0.00443 1.16132 D12 -0.06956 -0.00020 0.00000 0.00051 0.00080 -0.06876 D13 2.72994 0.00023 0.00000 0.03265 0.03290 2.76283 D14 -1.81526 -0.00044 0.00000 -0.01618 -0.01609 -1.83135 D15 0.59036 -0.00019 0.00000 -0.05410 -0.05425 0.53612 D16 -2.49514 -0.00047 0.00000 -0.09545 -0.09562 -2.59075 D17 -2.87725 -0.00025 0.00000 -0.02976 -0.02934 -2.90658 D18 0.32044 -0.00053 0.00000 -0.07110 -0.07071 0.24973 D19 -1.16570 -0.00083 0.00000 -0.03340 -0.03315 -1.19885 D20 2.03199 -0.00111 0.00000 -0.07475 -0.07452 1.95746 D21 -1.08418 -0.00253 0.00000 0.02261 0.02258 -1.06160 D22 3.05573 -0.00103 0.00000 0.04111 0.04106 3.09679 D23 1.00111 -0.00157 0.00000 0.03566 0.03574 1.03685 D24 -0.41676 -0.00033 0.00000 -0.04114 -0.04137 -0.45813 D25 2.69280 -0.00005 0.00000 -0.01791 -0.01804 2.67476 D26 3.05370 0.00033 0.00000 0.01590 0.01571 3.06941 D27 -0.11993 0.00061 0.00000 0.03913 0.03903 -0.08089 D28 -0.09678 -0.00009 0.00000 0.04971 0.04972 -0.04706 D29 3.07750 -0.00038 0.00000 0.02605 0.02593 3.10343 D30 2.98651 0.00019 0.00000 0.09260 0.09270 3.07921 D31 -0.12240 -0.00009 0.00000 0.06893 0.06891 -0.05349 D32 3.08933 0.00022 0.00000 0.03118 0.03135 3.12068 D33 -0.05502 0.00015 0.00000 0.03005 0.03022 -0.02480 D34 0.00906 -0.00002 0.00000 -0.01359 -0.01376 -0.00470 D35 -3.13530 -0.00010 0.00000 -0.01472 -0.01489 3.13300 D36 0.02643 -0.00010 0.00000 -0.01135 -0.01139 0.01505 D37 -3.12803 -0.00028 0.00000 -0.00827 -0.00831 -3.13634 D38 3.13336 0.00021 0.00000 0.01383 0.01387 -3.13596 D39 -0.02110 0.00002 0.00000 0.01691 0.01695 -0.00416 D40 -1.82195 -0.00324 0.00000 -0.16653 -0.16653 -1.98848 Item Value Threshold Converged? Maximum Force 0.004378 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.192844 0.001800 NO RMS Displacement 0.049095 0.001200 NO Predicted change in Energy=-6.231539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982209 0.078284 -0.175291 2 6 0 2.437140 0.646752 -1.378308 3 1 0 1.757149 0.724321 0.674111 4 1 0 2.549331 1.721183 -1.472812 5 6 0 2.563531 -0.187059 -2.490092 6 1 0 2.714364 0.236150 -3.485655 7 6 0 1.676278 -1.274845 -0.130867 8 1 0 1.234558 -1.709320 0.766343 9 6 0 2.889188 -1.626377 -2.296945 10 6 0 2.375735 -2.216610 -1.031767 11 16 0 -0.049903 -1.221101 -1.638879 12 8 0 0.709722 -0.554408 -2.715061 13 6 0 2.533746 -3.508267 -0.704786 14 6 0 3.606949 -2.296035 -3.208477 15 1 0 3.883467 -3.336197 -3.102058 16 1 0 3.966149 -1.854057 -4.126813 17 1 0 2.157047 -3.939211 0.211193 18 1 0 3.041393 -4.226758 -1.330825 19 8 0 -0.658371 -2.513686 -1.632697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406189 0.000000 3 H 1.090642 2.163523 0.000000 4 H 2.168941 1.084398 2.496109 0.000000 5 C 2.401384 1.395449 3.390140 2.162510 0.000000 6 H 3.394036 2.164799 4.296303 2.506810 1.092246 7 C 1.387993 2.414033 2.156663 3.396943 2.745258 8 H 2.154341 3.405409 2.490827 4.302417 3.832469 9 C 2.868779 2.493061 3.954044 3.464225 1.488286 10 C 2.480917 2.884909 3.455683 3.966216 2.506203 11 S 2.821341 3.121242 3.521367 3.929456 2.936638 12 O 2.910318 2.492723 3.770774 3.178940 1.903198 13 C 3.667138 4.210362 4.518768 5.285570 3.770759 14 C 4.180596 3.657590 5.255359 4.502125 2.460199 15 H 4.882563 4.574610 5.938728 5.478271 3.468977 16 H 4.825400 4.018232 5.880186 4.672627 2.724899 17 H 4.039827 4.861689 4.703482 5.918599 4.641208 18 H 4.581540 4.911056 5.493836 5.969948 4.229824 19 O 3.976808 4.431170 4.651967 5.314982 4.065584 6 7 8 9 10 6 H 0.000000 7 C 3.823000 0.000000 8 H 4.904504 1.090354 0.000000 9 C 2.216438 2.507313 3.482587 0.000000 10 C 3.486009 1.479115 2.189253 1.487509 0.000000 11 S 3.629784 2.292746 2.770070 3.039005 2.691345 12 O 2.288534 2.851547 3.705327 2.464551 2.893440 13 C 4.667602 2.460245 2.662390 2.490546 1.341739 14 C 2.699165 3.773858 4.666012 1.339595 2.502051 15 H 3.778308 4.236606 4.962658 2.135482 2.795145 16 H 2.519328 4.641829 5.605847 2.135440 3.498595 17 H 5.604544 2.728917 2.476205 3.489410 2.135446 18 H 4.966667 3.466587 3.741692 2.778225 2.138511 19 O 4.729735 3.039870 3.159997 3.716681 3.107278 11 12 13 14 15 11 S 0.000000 12 O 1.476373 0.000000 13 C 3.574759 4.011677 0.000000 14 C 4.122097 3.416234 2.981566 0.000000 15 H 4.699566 4.238016 2.756496 1.081538 0.000000 16 H 4.766458 3.779742 4.061829 1.080607 1.803801 17 H 3.959989 4.702616 1.080107 4.061574 3.784413 18 H 4.322612 4.564970 1.079749 2.751930 2.153939 19 O 1.428653 2.623349 3.469845 4.552298 4.843949 16 17 18 19 16 H 0.000000 17 H 5.141888 0.000000 18 H 3.781855 1.800714 0.000000 19 O 5.295462 3.654946 4.088275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128991 -1.337315 1.556930 2 6 0 -0.534363 -2.039010 0.534700 3 1 0 0.616970 -1.890329 2.360393 4 1 0 -0.549739 -3.123290 0.530323 5 6 0 -1.009416 -1.311606 -0.557311 6 1 0 -1.345573 -1.824933 -1.460911 7 6 0 0.289645 0.037202 1.450075 8 1 0 0.882151 0.580257 2.186892 9 6 0 -1.432602 0.103024 -0.370955 10 6 0 -0.700346 0.836601 0.695979 11 16 0 1.604736 0.020052 -0.427937 12 8 0 0.687788 -0.796669 -1.247602 13 6 0 -0.914088 2.130562 0.979250 14 6 0 -2.413574 0.629803 -1.115745 15 1 0 -2.767016 1.645738 -1.003141 16 1 0 -2.930603 0.085102 -1.892722 17 1 0 -0.379536 2.665710 1.750290 18 1 0 -1.629761 2.747693 0.456927 19 8 0 2.054943 1.358874 -0.642223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3090893 1.0963805 0.9326497 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 349.5908306697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 -0.030328 0.000177 0.030061 Ang= -4.89 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) = 0.994141871860E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138112 0.002436577 -0.000076099 2 6 0.000915704 0.000398982 0.000546761 3 1 0.000068019 -0.000050589 -0.000004211 4 1 0.000076466 0.000021634 -0.000060156 5 6 -0.002883111 -0.001057310 -0.001743461 6 1 0.000153401 -0.000679420 -0.000155010 7 6 -0.001859626 -0.003159829 -0.000030025 8 1 0.000062728 -0.000029096 0.000635480 9 6 0.001157999 0.000679681 0.001013323 10 6 0.001551609 -0.001754540 -0.000260402 11 16 -0.003837553 -0.000947894 -0.002522746 12 8 0.002007171 0.003285207 0.000670806 13 6 0.000208825 0.000164846 -0.000173766 14 6 -0.000206912 -0.000240078 0.000179912 15 1 -0.000016506 0.000011637 -0.000001465 16 1 0.000039900 0.000028755 0.000020648 17 1 0.000087829 0.000038518 0.000010427 18 1 -0.000053326 0.000049391 -0.000012416 19 8 0.002389271 0.000803529 0.001962400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837553 RMS 0.001258015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005020254 RMS 0.001055027 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04796 -0.00206 0.00922 0.01104 0.01672 Eigenvalues --- 0.01686 0.01897 0.02016 0.02027 0.02290 Eigenvalues --- 0.02442 0.02887 0.04251 0.04366 0.04485 Eigenvalues --- 0.04724 0.06465 0.07333 0.08294 0.08558 Eigenvalues --- 0.08622 0.10247 0.10516 0.10760 0.10864 Eigenvalues --- 0.10941 0.13311 0.14474 0.15079 0.15795 Eigenvalues --- 0.17687 0.20500 0.26160 0.26477 0.26875 Eigenvalues --- 0.26917 0.27300 0.27961 0.28062 0.28121 Eigenvalues --- 0.36975 0.37809 0.38357 0.39421 0.46850 Eigenvalues --- 0.52136 0.62236 0.65658 0.74282 0.75933 Eigenvalues --- 0.78403 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D10 1 -0.70724 -0.23222 -0.21750 0.20946 -0.20812 D8 D13 D15 D16 R14 1 0.19695 -0.19091 0.16766 0.15765 0.13807 RFO step: Lambda0=4.970865890D-05 Lambda=-2.40958012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13894648 RMS(Int)= 0.01249996 Iteration 2 RMS(Cart)= 0.02163337 RMS(Int)= 0.00106074 Iteration 3 RMS(Cart)= 0.00027390 RMS(Int)= 0.00104808 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00104808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65731 0.00114 0.00000 0.00997 0.01098 2.66830 R2 2.06101 -0.00005 0.00000 -0.00106 -0.00106 2.05995 R3 2.62293 0.00352 0.00000 -0.00171 -0.00129 2.62164 R4 2.04922 0.00003 0.00000 0.00086 0.00086 2.05008 R5 2.63702 0.00049 0.00000 -0.00500 -0.00444 2.63257 R6 2.06405 -0.00010 0.00000 -0.00060 -0.00060 2.06344 R7 2.81245 0.00109 0.00000 -0.00081 -0.00117 2.81128 R8 3.59652 -0.00116 0.00000 0.05128 0.05128 3.64780 R9 2.06047 0.00051 0.00000 0.00233 0.00233 2.06280 R10 2.79512 0.00071 0.00000 -0.00214 -0.00264 2.79249 R11 2.81098 -0.00021 0.00000 -0.00193 -0.00294 2.80804 R12 2.53147 -0.00013 0.00000 0.00293 0.00293 2.53440 R13 2.53552 -0.00026 0.00000 -0.00003 -0.00003 2.53549 R14 2.78994 0.00040 0.00000 -0.01458 -0.01458 2.77536 R15 2.69976 -0.00174 0.00000 -0.01367 -0.01367 2.68610 R16 2.04111 -0.00004 0.00000 -0.00074 -0.00074 2.04036 R17 2.04043 -0.00005 0.00000 -0.00071 -0.00071 2.03973 R18 2.04381 -0.00002 0.00000 0.00013 0.00013 2.04394 R19 2.04205 0.00001 0.00000 -0.00003 -0.00003 2.04202 A1 2.08700 -0.00035 0.00000 0.00038 0.00100 2.08800 A2 2.08610 0.00071 0.00000 -0.00570 -0.00681 2.07929 A3 2.10256 -0.00028 0.00000 0.00465 0.00516 2.10772 A4 2.10432 0.00042 0.00000 -0.00157 -0.00111 2.10322 A5 2.05936 -0.00046 0.00000 0.00261 0.00165 2.06100 A6 2.10974 0.00004 0.00000 -0.00315 -0.00271 2.10703 A7 2.10271 0.00143 0.00000 -0.00248 -0.00164 2.10107 A8 2.08781 -0.00095 0.00000 0.01867 0.01651 2.10432 A9 1.69238 -0.00150 0.00000 -0.00707 -0.00669 1.68570 A10 2.05194 -0.00070 0.00000 -0.00889 -0.00794 2.04400 A11 1.67253 -0.00073 0.00000 0.01071 0.01050 1.68303 A12 1.61262 0.00298 0.00000 -0.02793 -0.02782 1.58479 A13 2.09913 0.00016 0.00000 -0.00264 -0.00188 2.09725 A14 2.09092 -0.00095 0.00000 -0.01697 -0.01990 2.07102 A15 2.02534 0.00058 0.00000 0.00197 0.00291 2.02825 A16 2.00269 0.00190 0.00000 0.00636 0.00057 2.00326 A17 2.10875 -0.00060 0.00000 -0.00375 -0.00266 2.10609 A18 2.17164 -0.00130 0.00000 -0.00139 -0.00032 2.17132 A19 2.01378 -0.00068 0.00000 -0.00062 -0.00535 2.00843 A20 2.11788 0.00066 0.00000 -0.00658 -0.00423 2.11365 A21 2.15149 0.00002 0.00000 0.00726 0.00961 2.16110 A22 2.25345 0.00325 0.00000 0.07424 0.07424 2.32769 A23 2.09690 -0.00084 0.00000 0.00036 0.00036 2.09726 A24 2.15278 0.00002 0.00000 -0.00155 -0.00157 2.15121 A25 2.15875 -0.00004 0.00000 0.00147 0.00145 2.16019 A26 1.97162 0.00003 0.00000 0.00018 0.00016 1.97178 A27 2.15413 0.00000 0.00000 0.00099 0.00098 2.15511 A28 2.15546 -0.00001 0.00000 -0.00073 -0.00074 2.15472 A29 1.97360 0.00001 0.00000 -0.00024 -0.00025 1.97335 D1 -0.01829 0.00033 0.00000 0.01091 0.01077 -0.00752 D2 -3.01145 0.00027 0.00000 0.02711 0.02656 -2.98488 D3 2.99242 0.00099 0.00000 0.00547 0.00567 2.99809 D4 -0.00073 0.00094 0.00000 0.02166 0.02146 0.02073 D5 -3.04107 -0.00052 0.00000 -0.00967 -0.01009 -3.05116 D6 0.50290 -0.00006 0.00000 0.03992 0.03894 0.54184 D7 -0.03154 0.00015 0.00000 -0.01550 -0.01558 -0.04713 D8 -2.77076 0.00060 0.00000 0.03410 0.03345 -2.73731 D9 2.92391 0.00034 0.00000 0.00539 0.00584 2.92975 D10 -0.52768 -0.00062 0.00000 0.03086 0.03153 -0.49615 D11 1.16132 0.00179 0.00000 -0.00230 -0.00204 1.15928 D12 -0.06876 0.00025 0.00000 0.02149 0.02153 -0.04724 D13 2.76283 -0.00071 0.00000 0.04696 0.04722 2.81005 D14 -1.83135 0.00170 0.00000 0.01380 0.01364 -1.81771 D15 0.53612 0.00043 0.00000 -0.14744 -0.14749 0.38863 D16 -2.59075 0.00042 0.00000 -0.23493 -0.23504 -2.82579 D17 -2.90658 -0.00013 0.00000 -0.12176 -0.12169 -3.02827 D18 0.24973 -0.00014 0.00000 -0.20925 -0.20923 0.04050 D19 -1.19885 0.00056 0.00000 -0.12551 -0.12523 -1.32408 D20 1.95746 0.00054 0.00000 -0.21300 -0.21277 1.74469 D21 -1.06160 0.00176 0.00000 -0.01824 -0.01738 -1.07898 D22 3.09679 0.00074 0.00000 -0.01653 -0.01653 3.08027 D23 1.03685 0.00111 0.00000 -0.00478 -0.00565 1.03120 D24 -0.45813 -0.00042 0.00000 -0.15810 -0.15772 -0.61584 D25 2.67476 -0.00022 0.00000 -0.14941 -0.14912 2.52564 D26 3.06941 0.00009 0.00000 -0.10974 -0.10978 2.95963 D27 -0.08089 0.00029 0.00000 -0.10104 -0.10119 -0.18208 D28 -0.04706 0.00055 0.00000 0.20064 0.20057 0.15351 D29 3.10343 0.00035 0.00000 0.19184 0.19179 -2.98797 D30 3.07921 0.00058 0.00000 0.29171 0.29182 -2.91216 D31 -0.05349 0.00037 0.00000 0.28291 0.28304 0.22955 D32 3.12068 0.00003 0.00000 0.06239 0.06237 -3.10013 D33 -0.02480 0.00007 0.00000 0.07140 0.07138 0.04659 D34 -0.00470 -0.00001 0.00000 -0.03401 -0.03399 -0.03870 D35 3.13300 0.00002 0.00000 -0.02500 -0.02498 3.10802 D36 0.01505 -0.00018 0.00000 0.00276 0.00279 0.01784 D37 -3.13634 -0.00014 0.00000 0.01688 0.01691 -3.11942 D38 -3.13596 0.00003 0.00000 0.01211 0.01208 -3.12388 D39 -0.00416 0.00007 0.00000 0.02623 0.02620 0.02205 D40 -1.98848 0.00502 0.00000 0.21003 0.21003 -1.77845 Item Value Threshold Converged? Maximum Force 0.005020 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.575086 0.001800 NO RMS Displacement 0.154884 0.001200 NO Predicted change in Energy=-1.571369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914616 0.048863 -0.157038 2 6 0 2.469597 0.636014 -1.315053 3 1 0 1.622321 0.681757 0.680986 4 1 0 2.600251 1.711083 -1.378819 5 6 0 2.654835 -0.171151 -2.435272 6 1 0 2.891454 0.274139 -3.403792 7 6 0 1.600673 -1.302406 -0.169068 8 1 0 1.093864 -1.755383 0.685052 9 6 0 2.893053 -1.631836 -2.284272 10 6 0 2.414357 -2.211687 -1.002604 11 16 0 -0.051626 -1.173257 -1.800408 12 8 0 0.784229 -0.485701 -2.793162 13 6 0 2.683498 -3.463837 -0.602715 14 6 0 3.421216 -2.346303 -3.288888 15 1 0 3.579145 -3.415294 -3.242117 16 1 0 3.737034 -1.912342 -4.226765 17 1 0 2.317621 -3.881138 0.323447 18 1 0 3.288652 -4.156901 -1.167076 19 8 0 -0.545107 -2.501861 -1.692123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412002 0.000000 3 H 1.090081 2.168903 0.000000 4 H 2.173895 1.084854 2.501731 0.000000 5 C 2.405552 1.393097 3.391844 2.159138 0.000000 6 H 3.397995 2.161422 4.296773 2.500024 1.091926 7 C 1.387311 2.413666 2.158695 3.397612 2.743479 8 H 2.153613 3.407615 2.493779 4.306408 3.831819 9 C 2.882224 2.502368 3.969916 3.475728 1.487665 10 C 2.464713 2.865324 3.440032 3.945151 2.504826 11 S 2.839075 3.140954 3.521434 3.940761 2.955029 12 O 2.917651 2.506694 3.759663 3.181848 1.930335 13 C 3.623378 4.166768 4.467655 5.233456 3.768404 14 C 4.220799 3.700786 5.307078 4.559026 2.459123 15 H 4.928362 4.621447 6.000478 5.541647 3.468402 16 H 4.871367 4.071680 5.940319 4.746817 2.722563 17 H 3.979722 4.807540 4.629395 5.852395 4.635542 18 H 4.538348 4.864647 5.441012 5.912019 4.230396 19 O 3.861725 4.367709 4.523806 5.266909 4.027916 6 7 8 9 10 6 H 0.000000 7 C 3.822963 0.000000 8 H 4.906009 1.091588 0.000000 9 C 2.210445 2.500572 3.474080 0.000000 10 C 3.488933 1.477720 2.190912 1.485951 0.000000 11 S 3.650687 2.325519 2.797950 3.019197 2.792114 12 O 2.321772 2.866959 3.715634 2.453514 2.973625 13 C 4.675654 2.456083 2.665351 2.495551 1.341725 14 C 2.675923 3.759970 4.643054 1.341146 2.501796 15 H 3.756458 4.221644 4.935036 2.137501 2.796573 16 H 2.484550 4.626118 5.580048 2.136415 3.497756 17 H 5.611410 2.721479 2.479350 3.491516 2.134206 18 H 4.979435 3.463154 3.743629 2.789369 2.138995 19 O 4.737715 2.891844 2.982351 3.595626 3.052551 11 12 13 14 15 11 S 0.000000 12 O 1.468655 0.000000 13 C 3.763260 4.156269 0.000000 14 C 3.956291 3.265162 3.001439 0.000000 15 H 4.504192 4.073774 2.787648 1.081606 0.000000 16 H 4.559320 3.579047 4.080541 1.080591 1.803698 17 H 4.178122 4.857318 1.079714 4.077083 3.810735 18 H 4.523350 4.732230 1.079376 2.792476 2.222647 19 O 1.421421 2.654114 3.540636 4.278501 4.499588 16 17 18 19 16 H 0.000000 17 H 5.157065 0.000000 18 H 3.821098 1.800168 0.000000 19 O 5.010856 3.762996 4.208627 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351156 -1.194916 1.626978 2 6 0 -0.184811 -2.064890 0.652486 3 1 0 0.940185 -1.603090 2.448389 4 1 0 -0.008769 -3.133714 0.711919 5 6 0 -0.766845 -1.501367 -0.480827 6 1 0 -1.013277 -2.124493 -1.342968 7 6 0 0.256987 0.175657 1.433862 8 1 0 0.738670 0.862369 2.132412 9 6 0 -1.388825 -0.151329 -0.420119 10 6 0 -0.903557 0.708565 0.690354 11 16 0 1.601048 0.266376 -0.461740 12 8 0 0.854351 -0.751332 -1.212514 13 6 0 -1.455925 1.886289 1.019112 14 6 0 -2.250181 0.248278 -1.367247 15 1 0 -2.699806 1.231775 -1.388242 16 1 0 -2.569931 -0.380942 -2.185489 17 1 0 -1.085905 2.511372 1.817948 18 1 0 -2.315221 2.306416 0.518956 19 8 0 1.701809 1.680153 -0.569072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2745370 1.1018270 0.9613503 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 349.8612591612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995412 0.015211 0.020254 -0.092269 Ang= 10.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107576256539E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001121817 0.000913202 -0.002750051 2 6 -0.000141093 -0.001199216 -0.000811583 3 1 -0.000096846 0.000118766 -0.000283398 4 1 0.000201535 -0.000284965 0.000406527 5 6 0.002111554 0.001022260 0.001451848 6 1 -0.000553870 -0.000313119 -0.000256780 7 6 0.003140535 0.002891290 0.005610760 8 1 -0.000859252 -0.000251006 -0.000834135 9 6 -0.002086231 -0.000025006 -0.002081896 10 6 -0.002180799 -0.003756143 -0.002167289 11 16 0.004440188 0.002195563 0.002929710 12 8 -0.002555531 0.000427468 -0.000135052 13 6 0.001086769 0.001130172 -0.000840084 14 6 0.001866135 -0.000003615 0.002342523 15 1 0.000036797 0.000151754 0.000260402 16 1 -0.000186415 0.000045120 -0.000063216 17 1 -0.000192231 -0.000053621 0.000015817 18 1 -0.000077589 0.000211364 -0.000150598 19 8 -0.002831839 -0.003220267 -0.002643503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610760 RMS 0.001783466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005503065 RMS 0.001266557 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04805 0.00131 0.00974 0.01123 0.01675 Eigenvalues --- 0.01683 0.01895 0.02007 0.02024 0.02338 Eigenvalues --- 0.02453 0.02884 0.04365 0.04373 0.04608 Eigenvalues --- 0.04754 0.06468 0.07580 0.08391 0.08558 Eigenvalues --- 0.08623 0.10212 0.10416 0.10754 0.10852 Eigenvalues --- 0.10912 0.13294 0.14285 0.14903 0.15621 Eigenvalues --- 0.17722 0.20465 0.26130 0.26471 0.26875 Eigenvalues --- 0.26917 0.27265 0.27960 0.28061 0.28106 Eigenvalues --- 0.36915 0.37805 0.38346 0.39259 0.46824 Eigenvalues --- 0.52167 0.62108 0.65678 0.74275 0.75928 Eigenvalues --- 0.78396 Eigenvectors required to have negative eigenvalues: R8 D24 D10 D25 D6 1 0.70843 0.22294 0.21104 0.20859 -0.20368 D13 D8 D15 D16 D21 1 0.19527 -0.19198 -0.17613 -0.17204 -0.13867 RFO step: Lambda0=5.872421834D-05 Lambda=-2.07619096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05865822 RMS(Int)= 0.00202448 Iteration 2 RMS(Cart)= 0.00312456 RMS(Int)= 0.00018813 Iteration 3 RMS(Cart)= 0.00001930 RMS(Int)= 0.00018769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66830 -0.00174 0.00000 -0.00544 -0.00543 2.66287 R2 2.05995 -0.00012 0.00000 0.00038 0.00038 2.06034 R3 2.62164 -0.00070 0.00000 0.00127 0.00129 2.62293 R4 2.05008 -0.00028 0.00000 -0.00103 -0.00103 2.04904 R5 2.63257 -0.00147 0.00000 0.00223 0.00223 2.63480 R6 2.06344 -0.00002 0.00000 0.00044 0.00044 2.06388 R7 2.81128 -0.00002 0.00000 0.00185 0.00182 2.81310 R8 3.64780 0.00099 0.00000 -0.04203 -0.04203 3.60578 R9 2.06280 -0.00015 0.00000 -0.00225 -0.00225 2.06055 R10 2.79249 0.00259 0.00000 0.00431 0.00433 2.79681 R11 2.80804 0.00018 0.00000 0.00361 0.00359 2.81163 R12 2.53440 -0.00133 0.00000 -0.00233 -0.00233 2.53207 R13 2.53549 -0.00133 0.00000 -0.00150 -0.00150 2.53399 R14 2.77536 -0.00024 0.00000 0.00798 0.00798 2.78334 R15 2.68610 0.00379 0.00000 0.01030 0.01030 2.69640 R16 2.04036 0.00010 0.00000 0.00023 0.00023 2.04059 R17 2.03973 -0.00010 0.00000 0.00031 0.00031 2.04004 R18 2.04394 -0.00013 0.00000 0.00001 0.00001 2.04395 R19 2.04202 0.00002 0.00000 0.00024 0.00024 2.04226 A1 2.08800 -0.00026 0.00000 -0.00220 -0.00213 2.08587 A2 2.07929 0.00019 0.00000 0.00789 0.00770 2.08698 A3 2.10772 0.00011 0.00000 -0.00407 -0.00402 2.10371 A4 2.10322 -0.00090 0.00000 -0.00094 -0.00084 2.10238 A5 2.06100 0.00120 0.00000 -0.00118 -0.00135 2.05965 A6 2.10703 -0.00030 0.00000 0.00321 0.00327 2.11030 A7 2.10107 -0.00082 0.00000 0.00470 0.00470 2.10577 A8 2.10432 0.00002 0.00000 -0.01170 -0.01200 2.09231 A9 1.68570 -0.00011 0.00000 -0.00660 -0.00638 1.67932 A10 2.04400 0.00085 0.00000 0.00115 0.00120 2.04519 A11 1.68303 -0.00010 0.00000 -0.00413 -0.00419 1.67884 A12 1.58479 0.00013 0.00000 0.03209 0.03205 1.61684 A13 2.09725 0.00084 0.00000 0.00803 0.00774 2.10499 A14 2.07102 -0.00041 0.00000 0.00831 0.00766 2.07868 A15 2.02825 0.00017 0.00000 0.00313 0.00292 2.03117 A16 2.00326 -0.00028 0.00000 0.00562 0.00459 2.00785 A17 2.10609 0.00170 0.00000 0.00416 0.00380 2.10990 A18 2.17132 -0.00135 0.00000 -0.00559 -0.00595 2.16537 A19 2.00843 0.00002 0.00000 0.00237 0.00178 2.01020 A20 2.11365 0.00152 0.00000 0.00461 0.00466 2.11832 A21 2.16110 -0.00153 0.00000 -0.00699 -0.00693 2.15418 A22 2.32769 -0.00470 0.00000 -0.05357 -0.05357 2.27412 A23 2.09726 0.00181 0.00000 -0.00868 -0.00868 2.08858 A24 2.15121 0.00010 0.00000 0.00085 0.00083 2.15204 A25 2.16019 -0.00030 0.00000 -0.00178 -0.00180 2.15840 A26 1.97178 0.00020 0.00000 0.00097 0.00096 1.97273 A27 2.15511 -0.00026 0.00000 -0.00115 -0.00116 2.15395 A28 2.15472 0.00006 0.00000 0.00043 0.00042 2.15514 A29 1.97335 0.00020 0.00000 0.00075 0.00074 1.97409 D1 -0.00752 0.00003 0.00000 0.01699 0.01699 0.00946 D2 -2.98488 -0.00003 0.00000 0.00926 0.00914 -2.97574 D3 2.99809 0.00037 0.00000 0.03004 0.03020 3.02829 D4 0.02073 0.00030 0.00000 0.02230 0.02235 0.04308 D5 -3.05116 0.00024 0.00000 0.01207 0.01194 -3.03922 D6 0.54184 -0.00126 0.00000 -0.03655 -0.03684 0.50500 D7 -0.04713 0.00055 0.00000 0.02543 0.02545 -0.02168 D8 -2.73731 -0.00095 0.00000 -0.02319 -0.02333 -2.76064 D9 2.92975 -0.00032 0.00000 -0.01071 -0.01052 2.91923 D10 -0.49615 -0.00002 0.00000 -0.03455 -0.03431 -0.53046 D11 1.15928 0.00006 0.00000 -0.00282 -0.00268 1.15660 D12 -0.04724 -0.00033 0.00000 -0.01805 -0.01800 -0.06523 D13 2.81005 -0.00003 0.00000 -0.04189 -0.04179 2.76826 D14 -1.81771 0.00006 0.00000 -0.01017 -0.01016 -1.82786 D15 0.38863 -0.00018 0.00000 0.06263 0.06254 0.45117 D16 -2.82579 0.00063 0.00000 0.12299 0.12307 -2.70272 D17 -3.02827 -0.00015 0.00000 0.04020 0.04021 -2.98806 D18 0.04050 0.00066 0.00000 0.10055 0.10074 0.14123 D19 -1.32408 -0.00013 0.00000 0.05227 0.05234 -1.27174 D20 1.74469 0.00068 0.00000 0.11263 0.11287 1.85756 D21 -1.07898 -0.00316 0.00000 -0.05122 -0.05112 -1.13010 D22 3.08027 -0.00227 0.00000 -0.05386 -0.05383 3.02644 D23 1.03120 -0.00314 0.00000 -0.05902 -0.05915 0.97205 D24 -0.61584 0.00152 0.00000 0.06703 0.06697 -0.54887 D25 2.52564 0.00055 0.00000 0.03480 0.03466 2.56030 D26 2.95963 -0.00010 0.00000 0.01911 0.01905 2.97867 D27 -0.18208 -0.00107 0.00000 -0.01311 -0.01326 -0.19534 D28 0.15351 -0.00072 0.00000 -0.07522 -0.07526 0.07825 D29 -2.98797 0.00027 0.00000 -0.04201 -0.04221 -3.03018 D30 -2.91216 -0.00171 0.00000 -0.13864 -0.13845 -3.05061 D31 0.22955 -0.00072 0.00000 -0.10542 -0.10540 0.12415 D32 -3.10013 -0.00061 0.00000 -0.04010 -0.03997 -3.14010 D33 0.04659 -0.00063 0.00000 -0.04703 -0.04690 -0.00032 D34 -0.03870 0.00034 0.00000 0.02687 0.02674 -0.01195 D35 3.10802 0.00032 0.00000 0.01994 0.01981 3.12783 D36 0.01784 0.00067 0.00000 0.01539 0.01534 0.03318 D37 -3.11942 0.00047 0.00000 0.00387 0.00382 -3.11560 D38 -3.12388 -0.00038 0.00000 -0.01974 -0.01969 3.13962 D39 0.02205 -0.00058 0.00000 -0.03126 -0.03121 -0.00917 D40 -1.77845 -0.00550 0.00000 -0.06366 -0.06366 -1.84211 Item Value Threshold Converged? Maximum Force 0.005503 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.215259 0.001800 NO RMS Displacement 0.058633 0.001200 NO Predicted change in Energy=-1.136357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939543 0.060446 -0.163303 2 6 0 2.464936 0.635682 -1.337491 3 1 0 1.675749 0.702284 0.677635 4 1 0 2.615455 1.707384 -1.404719 5 6 0 2.602303 -0.178755 -2.460806 6 1 0 2.804732 0.255708 -3.442168 7 6 0 1.627543 -1.291877 -0.143272 8 1 0 1.132741 -1.734726 0.721611 9 6 0 2.866812 -1.634145 -2.293785 10 6 0 2.386369 -2.218588 -1.012652 11 16 0 -0.050830 -1.190244 -1.732780 12 8 0 0.736071 -0.460296 -2.741411 13 6 0 2.643331 -3.478827 -0.633364 14 6 0 3.481833 -2.336263 -3.255109 15 1 0 3.693055 -3.394205 -3.177454 16 1 0 3.816093 -1.904360 -4.187674 17 1 0 2.295112 -3.900446 0.297776 18 1 0 3.212365 -4.178248 -1.227015 19 8 0 -0.573531 -2.517765 -1.753705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409131 0.000000 3 H 1.090284 2.165175 0.000000 4 H 2.170340 1.084307 2.495891 0.000000 5 C 2.403120 1.394278 3.388885 2.161716 0.000000 6 H 3.396709 2.165526 4.294974 2.508862 1.092157 7 C 1.387992 2.417203 2.157056 3.400410 2.749574 8 H 2.157926 3.410789 2.497161 4.309042 3.835158 9 C 2.875834 2.495619 3.963189 3.466906 1.488631 10 C 2.472861 2.873769 3.448702 3.952146 2.510916 11 S 2.826494 3.133582 3.517505 3.951323 2.931253 12 O 2.892431 2.482163 3.731549 3.165070 1.908095 13 C 3.639056 4.178134 4.487385 5.243334 3.772493 14 C 4.205013 3.680189 5.287833 4.530523 2.461571 15 H 4.908617 4.597143 5.975990 5.507270 3.470223 16 H 4.855663 4.049813 5.920042 4.714984 2.726367 17 H 4.003460 4.824873 4.659724 5.869316 4.642750 18 H 4.551712 4.872861 5.459713 5.918492 4.229700 19 O 3.935999 4.398834 4.619458 5.305027 4.007104 6 7 8 9 10 6 H 0.000000 7 C 3.829296 0.000000 8 H 4.908609 1.090398 0.000000 9 C 2.212280 2.505522 3.479905 0.000000 10 C 3.492810 1.480010 2.193940 1.487852 0.000000 11 S 3.628639 2.313828 2.778729 3.004066 2.741535 12 O 2.298496 2.869943 3.711339 2.473530 2.967100 13 C 4.675702 2.460643 2.675767 2.491947 1.340929 14 C 2.685474 3.769968 4.657723 1.339912 2.498501 15 H 3.765775 4.229938 4.950938 2.135734 2.788525 16 H 2.498905 4.639189 5.597342 2.135642 3.496229 17 H 5.614313 2.728517 2.494210 3.489864 2.134056 18 H 4.973232 3.466597 3.754035 2.780264 2.137402 19 O 4.685693 2.990154 3.106719 3.592831 3.065888 11 12 13 14 15 11 S 0.000000 12 O 1.472879 0.000000 13 C 3.702004 4.146448 0.000000 14 C 4.013795 3.364870 2.980284 0.000000 15 H 4.578340 4.188283 2.753448 1.081613 0.000000 16 H 4.635683 3.696422 4.060473 1.080716 1.804251 17 H 4.119684 4.847876 1.079833 4.059307 3.779914 18 H 4.453359 4.716842 1.079542 2.752942 2.156385 19 O 1.426873 2.631311 3.539351 4.328179 4.582463 16 17 18 19 16 H 0.000000 17 H 5.139748 0.000000 18 H 3.781608 1.800976 0.000000 19 O 5.056606 3.788072 4.167447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308263 -1.261761 1.589798 2 6 0 -0.233382 -2.080506 0.578893 3 1 0 0.870960 -1.716657 2.405372 4 1 0 -0.101181 -3.156179 0.613115 5 6 0 -0.769522 -1.460274 -0.548883 6 1 0 -1.009981 -2.040766 -1.442201 7 6 0 0.246430 0.118744 1.459773 8 1 0 0.742589 0.767220 2.182459 9 6 0 -1.381357 -0.108287 -0.431366 10 6 0 -0.866910 0.720269 0.692263 11 16 0 1.600004 0.259819 -0.411519 12 8 0 0.879264 -0.754244 -1.199923 13 6 0 -1.383883 1.910786 1.029160 14 6 0 -2.313635 0.302837 -1.301538 15 1 0 -2.783697 1.275870 -1.255327 16 1 0 -2.671707 -0.302637 -2.121985 17 1 0 -1.010057 2.509707 1.846220 18 1 0 -2.210198 2.372839 0.510390 19 8 0 1.737885 1.664574 -0.620369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2795647 1.1045374 0.9527575 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 349.7352693432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.010325 -0.001193 0.009972 Ang= -1.65 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) = 0.965802007903E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944240 0.001191783 -0.000640492 2 6 -0.000168810 0.000018919 0.001344297 3 1 -0.000003332 0.000068216 -0.000044510 4 1 -0.000229188 0.000077531 -0.000120210 5 6 -0.000606033 -0.000937623 -0.000750351 6 1 -0.000188727 -0.000214017 -0.000035289 7 6 -0.001514958 -0.000862777 -0.000969964 8 1 0.000423310 -0.000011814 0.000191527 9 6 -0.000483831 0.000103863 0.000321397 10 6 0.000683663 0.000123856 -0.000047790 11 16 -0.000993513 -0.000551216 0.001003282 12 8 0.001696202 0.001219480 -0.000405701 13 6 -0.000266328 -0.000080381 -0.000348200 14 6 0.000568394 0.000170908 0.000290221 15 1 -0.000015950 -0.000027473 0.000000930 16 1 -0.000002077 -0.000008774 -0.000028958 17 1 -0.000022668 -0.000014384 0.000027064 18 1 -0.000071860 -0.000046693 -0.000023187 19 8 0.000251466 -0.000219404 0.000235933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696202 RMS 0.000580368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626976 RMS 0.000393706 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04900 0.00072 0.01049 0.01090 0.01678 Eigenvalues --- 0.01690 0.01893 0.02004 0.02038 0.02384 Eigenvalues --- 0.02523 0.02887 0.04365 0.04405 0.04690 Eigenvalues --- 0.04832 0.06474 0.07544 0.08383 0.08559 Eigenvalues --- 0.08623 0.10271 0.10499 0.10760 0.10864 Eigenvalues --- 0.10940 0.13314 0.14395 0.15019 0.15709 Eigenvalues --- 0.17771 0.20552 0.26144 0.26474 0.26875 Eigenvalues --- 0.26918 0.27283 0.27961 0.28063 0.28114 Eigenvalues --- 0.36946 0.37808 0.38431 0.39352 0.46877 Eigenvalues --- 0.52169 0.62156 0.65700 0.74283 0.75940 Eigenvalues --- 0.78403 Eigenvectors required to have negative eigenvalues: R8 D10 D24 D25 D13 1 -0.71193 -0.21897 -0.21166 -0.20773 -0.20447 D16 D6 D8 D15 R14 1 0.19604 0.19405 0.18515 0.18505 0.13905 RFO step: Lambda0=5.239997163D-05 Lambda=-5.65838825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14065352 RMS(Int)= 0.00509185 Iteration 2 RMS(Cart)= 0.00875764 RMS(Int)= 0.00077610 Iteration 3 RMS(Cart)= 0.00004034 RMS(Int)= 0.00077574 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66287 -0.00104 0.00000 0.00193 0.00262 2.66550 R2 2.06034 0.00001 0.00000 0.00057 0.00057 2.06091 R3 2.62293 0.00109 0.00000 -0.00430 -0.00394 2.61899 R4 2.04904 0.00005 0.00000 0.00040 0.00040 2.04945 R5 2.63480 0.00043 0.00000 -0.00488 -0.00457 2.63023 R6 2.06388 -0.00009 0.00000 -0.00189 -0.00189 2.06199 R7 2.81310 -0.00034 0.00000 -0.00370 -0.00404 2.80906 R8 3.60578 -0.00112 0.00000 0.02984 0.02984 3.63562 R9 2.06055 -0.00004 0.00000 -0.00054 -0.00054 2.06001 R10 2.79681 -0.00001 0.00000 -0.00240 -0.00265 2.79417 R11 2.81163 -0.00075 0.00000 -0.00449 -0.00518 2.80646 R12 2.53207 -0.00001 0.00000 0.00035 0.00035 2.53241 R13 2.53399 -0.00003 0.00000 0.00133 0.00133 2.53532 R14 2.78334 0.00163 0.00000 -0.00470 -0.00470 2.77864 R15 2.69640 0.00011 0.00000 -0.00452 -0.00452 2.69188 R16 2.04059 0.00004 0.00000 0.00094 0.00094 2.04153 R17 2.04004 0.00001 0.00000 -0.00007 -0.00007 2.03997 R18 2.04395 0.00002 0.00000 -0.00027 -0.00027 2.04369 R19 2.04226 0.00002 0.00000 -0.00042 -0.00042 2.04183 A1 2.08587 -0.00004 0.00000 -0.00496 -0.00454 2.08133 A2 2.08698 -0.00006 0.00000 0.00308 0.00218 2.08916 A3 2.10371 0.00009 0.00000 -0.00035 -0.00001 2.10370 A4 2.10238 0.00016 0.00000 0.00060 0.00107 2.10345 A5 2.05965 -0.00031 0.00000 -0.00319 -0.00411 2.05554 A6 2.11030 0.00013 0.00000 0.00056 0.00096 2.11126 A7 2.10577 0.00007 0.00000 0.00993 0.01057 2.11635 A8 2.09231 0.00030 0.00000 -0.00926 -0.01079 2.08153 A9 1.67932 -0.00070 0.00000 -0.01221 -0.01198 1.66734 A10 2.04519 -0.00033 0.00000 0.00072 0.00162 2.04682 A11 1.67884 0.00052 0.00000 -0.01823 -0.01827 1.66058 A12 1.61684 0.00004 0.00000 0.02615 0.02603 1.64287 A13 2.10499 -0.00004 0.00000 -0.00611 -0.00529 2.09970 A14 2.07868 0.00004 0.00000 0.01704 0.01510 2.09378 A15 2.03117 -0.00011 0.00000 -0.00665 -0.00562 2.02556 A16 2.00785 0.00014 0.00000 0.00513 0.00137 2.00922 A17 2.10990 -0.00005 0.00000 -0.00579 -0.00425 2.10564 A18 2.16537 -0.00009 0.00000 0.00110 0.00263 2.16800 A19 2.01020 -0.00026 0.00000 0.00213 -0.00146 2.00874 A20 2.11832 0.00028 0.00000 0.00220 0.00373 2.12205 A21 2.15418 -0.00001 0.00000 -0.00331 -0.00178 2.15240 A22 2.27412 0.00023 0.00000 0.02867 0.02867 2.30279 A23 2.08858 -0.00118 0.00000 0.03114 0.03114 2.11972 A24 2.15204 -0.00002 0.00000 -0.00078 -0.00078 2.15126 A25 2.15840 0.00004 0.00000 0.00131 0.00130 2.15970 A26 1.97273 -0.00001 0.00000 -0.00055 -0.00056 1.97217 A27 2.15395 -0.00002 0.00000 -0.00016 -0.00016 2.15380 A28 2.15514 0.00003 0.00000 0.00112 0.00112 2.15625 A29 1.97409 -0.00001 0.00000 -0.00096 -0.00096 1.97313 D1 0.00946 -0.00016 0.00000 -0.04655 -0.04660 -0.03714 D2 -2.97574 0.00002 0.00000 -0.03213 -0.03251 -3.00825 D3 3.02829 -0.00038 0.00000 -0.06709 -0.06674 2.96155 D4 0.04308 -0.00020 0.00000 -0.05267 -0.05265 -0.00957 D5 -3.03922 -0.00005 0.00000 0.00518 0.00468 -3.03454 D6 0.50500 0.00030 0.00000 -0.00541 -0.00613 0.49887 D7 -0.02168 -0.00027 0.00000 -0.01591 -0.01604 -0.03772 D8 -2.76064 0.00007 0.00000 -0.02650 -0.02685 -2.78749 D9 2.91923 -0.00017 0.00000 -0.00611 -0.00572 2.91351 D10 -0.53046 -0.00006 0.00000 -0.00080 -0.00016 -0.53062 D11 1.15660 -0.00036 0.00000 0.02086 0.02121 1.17781 D12 -0.06523 0.00001 0.00000 0.00838 0.00843 -0.05680 D13 2.76826 0.00012 0.00000 0.01369 0.01399 2.78225 D14 -1.82786 -0.00019 0.00000 0.03535 0.03536 -1.79250 D15 0.45117 0.00022 0.00000 0.11801 0.11793 0.56910 D16 -2.70272 0.00014 0.00000 0.15634 0.15624 -2.54649 D17 -2.98806 0.00039 0.00000 0.12482 0.12495 -2.86312 D18 0.14123 0.00032 0.00000 0.16315 0.16325 0.30448 D19 -1.27174 0.00096 0.00000 0.11805 0.11822 -1.15352 D20 1.85756 0.00089 0.00000 0.15638 0.15652 2.01408 D21 -1.13010 0.00013 0.00000 0.02676 0.02767 -1.10243 D22 3.02644 0.00009 0.00000 0.02254 0.02240 3.04884 D23 0.97205 0.00036 0.00000 0.01996 0.01920 0.99124 D24 -0.54887 -0.00019 0.00000 0.12345 0.12339 -0.42548 D25 2.56030 0.00007 0.00000 0.15764 0.15777 2.71807 D26 2.97867 0.00012 0.00000 0.11348 0.11321 3.09189 D27 -0.19534 0.00038 0.00000 0.14766 0.14759 -0.04775 D28 0.07825 0.00003 0.00000 -0.16968 -0.16945 -0.09121 D29 -3.03018 -0.00024 0.00000 -0.20477 -0.20462 3.04839 D30 -3.05061 0.00010 0.00000 -0.20933 -0.20925 3.02333 D31 0.12415 -0.00017 0.00000 -0.24442 -0.24441 -0.12026 D32 -3.14010 0.00006 0.00000 -0.03302 -0.03301 3.11008 D33 -0.00032 0.00003 0.00000 -0.03269 -0.03268 -0.03300 D34 -0.01195 -0.00002 0.00000 0.00892 0.00891 -0.00304 D35 3.12783 -0.00005 0.00000 0.00925 0.00924 3.13707 D36 0.03318 -0.00013 0.00000 -0.02506 -0.02511 0.00807 D37 -3.11560 -0.00021 0.00000 -0.03019 -0.03024 3.13735 D38 3.13962 0.00015 0.00000 0.01212 0.01217 -3.13140 D39 -0.00917 0.00007 0.00000 0.00700 0.00704 -0.00212 D40 -1.84211 0.00079 0.00000 0.01490 0.01490 -1.82721 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.491142 0.001800 NO RMS Displacement 0.144960 0.001200 NO Predicted change in Energy=-3.683192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998644 0.076769 -0.184519 2 6 0 2.437785 0.646259 -1.397944 3 1 0 1.776214 0.729167 0.660631 4 1 0 2.520891 1.722480 -1.502965 5 6 0 2.556933 -0.192395 -2.502359 6 1 0 2.684229 0.210732 -3.508295 7 6 0 1.693025 -1.273956 -0.130851 8 1 0 1.258781 -1.704227 0.771723 9 6 0 2.898084 -1.624140 -2.294070 10 6 0 2.372373 -2.221547 -1.040159 11 16 0 -0.094417 -1.207964 -1.633807 12 8 0 0.671010 -0.524803 -2.687119 13 6 0 2.492433 -3.522934 -0.736910 14 6 0 3.654536 -2.282405 -3.183070 15 1 0 3.952957 -3.314834 -3.062168 16 1 0 4.028026 -1.837979 -4.094363 17 1 0 2.101590 -3.958131 0.171366 18 1 0 2.977530 -4.245230 -1.375892 19 8 0 -0.610938 -2.532107 -1.538919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410519 0.000000 3 H 1.090586 2.163858 0.000000 4 H 2.172420 1.084521 2.494466 0.000000 5 C 2.399274 1.391858 3.385751 2.160286 0.000000 6 H 3.396389 2.168870 4.298048 2.516627 1.091157 7 C 1.385908 2.418144 2.155427 3.398042 2.745935 8 H 2.152613 3.409148 2.490278 4.302261 3.832812 9 C 2.855221 2.483874 3.940420 3.459478 1.486493 10 C 2.480736 2.890779 3.457573 3.973864 2.507897 11 S 2.851645 3.147352 3.537822 3.929944 2.969077 12 O 2.896120 2.480898 3.741838 3.142382 1.923885 13 C 3.675163 4.221626 4.532820 5.301134 3.770074 14 C 4.159205 3.639263 5.231797 4.488542 2.456876 15 H 4.858310 4.555836 5.911970 5.464106 3.465818 16 H 4.803283 3.996371 5.854133 4.654425 2.721496 17 H 4.051872 4.876082 4.723983 5.937048 4.640788 18 H 4.588819 4.921227 5.507741 5.986504 4.227446 19 O 3.930718 4.406427 4.601350 5.283101 4.054364 6 7 8 9 10 6 H 0.000000 7 C 3.820198 0.000000 8 H 4.900768 1.090111 0.000000 9 C 2.210618 2.500862 3.477472 0.000000 10 C 3.479214 1.478609 2.188750 1.485112 0.000000 11 S 3.639681 2.336276 2.804282 3.092606 2.732182 12 O 2.295297 2.853113 3.701366 2.514536 2.913083 13 C 4.653775 2.462573 2.665627 2.488920 1.341635 14 C 2.694995 3.765705 4.659863 1.340095 2.497942 15 H 3.773369 4.226712 4.954933 2.135691 2.789631 16 H 2.519223 4.634628 5.600482 2.136247 3.495206 17 H 5.590956 2.731860 2.480088 3.487161 2.134676 18 H 4.948612 3.468219 3.744735 2.778394 2.138743 19 O 4.718022 2.978900 3.085498 3.702417 3.040617 11 12 13 14 15 11 S 0.000000 12 O 1.470393 0.000000 13 C 3.585430 4.013689 0.000000 14 C 4.196342 3.498079 2.978774 0.000000 15 H 4.781250 4.323900 2.753772 1.081472 0.000000 16 H 4.842085 3.869667 4.058277 1.080492 1.803374 17 H 3.955315 4.690975 1.080333 4.058564 3.781155 18 H 4.327628 4.569566 1.079503 2.752619 2.158848 19 O 1.424483 2.644054 3.354977 4.578193 4.874637 16 17 18 19 16 H 0.000000 17 H 5.138350 0.000000 18 H 3.780011 1.801028 0.000000 19 O 5.341544 3.509477 3.979757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116777 -1.297430 1.577728 2 6 0 -0.547303 -2.023172 0.566857 3 1 0 0.608806 -1.838660 2.386650 4 1 0 -0.540678 -3.107658 0.572624 5 6 0 -1.023627 -1.315750 -0.533116 6 1 0 -1.353355 -1.829798 -1.437361 7 6 0 0.282983 0.071920 1.443573 8 1 0 0.879876 0.627089 2.167347 9 6 0 -1.450494 0.097429 -0.358846 10 6 0 -0.695925 0.862060 0.666592 11 16 0 1.638876 -0.003967 -0.457474 12 8 0 0.712134 -0.852303 -1.221365 13 6 0 -0.872667 2.173782 0.885981 14 6 0 -2.468332 0.596600 -1.073470 15 1 0 -2.833891 1.608356 -0.962575 16 1 0 -3.007390 0.031428 -1.820103 17 1 0 -0.316678 2.730902 1.625990 18 1 0 -1.573892 2.784320 0.337478 19 8 0 2.021207 1.360412 -0.603917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3181902 1.0945877 0.9192921 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 349.4696416629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996264 0.006554 -0.020750 0.083574 Ang= 9.91 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) = 0.974539376574E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001726440 0.000596577 0.000212739 2 6 0.000234804 -0.000021147 -0.001225290 3 1 0.000083500 -0.000105596 0.000111658 4 1 0.000485679 -0.000105772 0.000321464 5 6 0.000169854 0.000932038 0.000285527 6 1 0.000181281 0.000208795 -0.000065380 7 6 0.001390406 -0.000588692 0.002255446 8 1 -0.000409354 -0.000101858 0.000250997 9 6 0.000806250 -0.000426536 -0.001098479 10 6 -0.001136348 -0.000541765 -0.000079214 11 16 0.003430696 0.001597425 -0.000115353 12 8 -0.002712456 -0.001069030 -0.000412734 13 6 0.000304885 0.000135220 0.000411178 14 6 -0.000379287 -0.000145554 -0.000039670 15 1 0.000036717 0.000057277 0.000036884 16 1 -0.000039497 0.000015808 0.000022653 17 1 0.000037402 0.000012154 -0.000041123 18 1 0.000069782 0.000063066 -0.000013340 19 8 -0.000827874 -0.000512410 -0.000817961 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430696 RMS 0.000865588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527613 RMS 0.000624198 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04217 0.00218 0.00734 0.01042 0.01659 Eigenvalues --- 0.01679 0.01825 0.01903 0.01989 0.02133 Eigenvalues --- 0.02445 0.02882 0.04348 0.04396 0.04711 Eigenvalues --- 0.04934 0.06673 0.07601 0.08367 0.08559 Eigenvalues --- 0.08622 0.10254 0.10531 0.10756 0.10857 Eigenvalues --- 0.10954 0.13327 0.14484 0.15091 0.15847 Eigenvalues --- 0.17752 0.20495 0.26163 0.26479 0.26875 Eigenvalues --- 0.26918 0.27307 0.27961 0.28063 0.28126 Eigenvalues --- 0.36958 0.37751 0.38332 0.39432 0.46843 Eigenvalues --- 0.52235 0.62256 0.65872 0.74303 0.75950 Eigenvalues --- 0.78398 Eigenvectors required to have negative eigenvalues: R8 D24 D6 D25 D8 1 0.70239 0.24586 -0.24131 0.21728 -0.21357 D10 D13 D15 D22 D16 1 0.18621 0.16480 -0.16322 -0.13928 -0.13882 RFO step: Lambda0=3.726566762D-05 Lambda=-4.23945362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05815675 RMS(Int)= 0.00066537 Iteration 2 RMS(Cart)= 0.00110833 RMS(Int)= 0.00010955 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 0.00149 0.00000 -0.00104 -0.00095 2.66454 R2 2.06091 0.00001 0.00000 -0.00029 -0.00029 2.06062 R3 2.61899 0.00049 0.00000 0.00246 0.00250 2.62149 R4 2.04945 -0.00010 0.00000 -0.00027 -0.00027 2.04918 R5 2.63023 0.00020 0.00000 0.00230 0.00234 2.63257 R6 2.06199 0.00016 0.00000 0.00085 0.00085 2.06284 R7 2.80906 0.00094 0.00000 0.00290 0.00285 2.81191 R8 3.63562 0.00023 0.00000 -0.01857 -0.01857 3.61704 R9 2.06001 0.00041 0.00000 0.00052 0.00052 2.06053 R10 2.79417 0.00077 0.00000 0.00167 0.00165 2.79582 R11 2.80646 0.00182 0.00000 0.00384 0.00376 2.81021 R12 2.53241 -0.00019 0.00000 -0.00047 -0.00047 2.53194 R13 2.53532 -0.00009 0.00000 -0.00060 -0.00060 2.53472 R14 2.77864 -0.00253 0.00000 0.00223 0.00223 2.78087 R15 2.69188 0.00072 0.00000 0.00320 0.00320 2.69508 R16 2.04153 -0.00005 0.00000 -0.00051 -0.00051 2.04102 R17 2.03997 0.00000 0.00000 0.00013 0.00013 2.04010 R18 2.04369 -0.00004 0.00000 0.00012 0.00012 2.04381 R19 2.04183 -0.00003 0.00000 0.00024 0.00024 2.04208 A1 2.08133 0.00003 0.00000 0.00199 0.00204 2.08336 A2 2.08916 0.00025 0.00000 0.00067 0.00049 2.08965 A3 2.10370 -0.00020 0.00000 -0.00085 -0.00081 2.10289 A4 2.10345 -0.00051 0.00000 -0.00164 -0.00157 2.10188 A5 2.05554 0.00073 0.00000 0.00300 0.00284 2.05839 A6 2.11126 -0.00018 0.00000 -0.00034 -0.00028 2.11098 A7 2.11635 0.00003 0.00000 -0.00386 -0.00377 2.11258 A8 2.08153 -0.00064 0.00000 0.00211 0.00186 2.08339 A9 1.66734 0.00038 0.00000 0.00836 0.00839 1.67574 A10 2.04682 0.00057 0.00000 -0.00035 -0.00023 2.04659 A11 1.66058 -0.00037 0.00000 0.00367 0.00366 1.66424 A12 1.64287 0.00010 0.00000 -0.00516 -0.00519 1.63768 A13 2.09970 0.00031 0.00000 0.00207 0.00219 2.10190 A14 2.09378 -0.00066 0.00000 -0.00561 -0.00587 2.08791 A15 2.02556 0.00048 0.00000 0.00306 0.00320 2.02876 A16 2.00922 0.00002 0.00000 0.00129 0.00077 2.01000 A17 2.10564 0.00009 0.00000 0.00118 0.00141 2.10705 A18 2.16800 -0.00011 0.00000 -0.00219 -0.00196 2.16604 A19 2.00874 0.00059 0.00000 0.00297 0.00247 2.01121 A20 2.12205 -0.00039 0.00000 -0.00251 -0.00232 2.11973 A21 2.15240 -0.00020 0.00000 -0.00043 -0.00024 2.15216 A22 2.30279 -0.00145 0.00000 -0.02072 -0.02072 2.28207 A23 2.11972 -0.00240 0.00000 -0.02407 -0.02407 2.09565 A24 2.15126 0.00006 0.00000 0.00060 0.00059 2.15185 A25 2.15970 -0.00010 0.00000 -0.00086 -0.00087 2.15883 A26 1.97217 0.00004 0.00000 0.00029 0.00029 1.97246 A27 2.15380 0.00001 0.00000 0.00014 0.00014 2.15393 A28 2.15625 -0.00004 0.00000 -0.00060 -0.00060 2.15566 A29 1.97313 0.00003 0.00000 0.00046 0.00046 1.97360 D1 -0.03714 0.00009 0.00000 0.02157 0.02156 -0.01558 D2 -3.00825 -0.00015 0.00000 0.01499 0.01493 -2.99332 D3 2.96155 0.00069 0.00000 0.03569 0.03574 2.99729 D4 -0.00957 0.00045 0.00000 0.02911 0.02911 0.01954 D5 -3.03454 -0.00028 0.00000 -0.00619 -0.00624 -3.04078 D6 0.49887 -0.00079 0.00000 -0.00546 -0.00554 0.49333 D7 -0.03772 0.00035 0.00000 0.00835 0.00834 -0.02938 D8 -2.78749 -0.00016 0.00000 0.00909 0.00903 -2.77846 D9 2.91351 0.00007 0.00000 0.00181 0.00187 2.91538 D10 -0.53062 0.00004 0.00000 -0.00628 -0.00618 -0.53680 D11 1.17781 0.00026 0.00000 -0.00705 -0.00700 1.17082 D12 -0.05680 -0.00014 0.00000 -0.00467 -0.00467 -0.06147 D13 2.78225 -0.00017 0.00000 -0.01276 -0.01272 2.76954 D14 -1.79250 0.00006 0.00000 -0.01354 -0.01353 -1.80603 D15 0.56910 -0.00042 0.00000 -0.04283 -0.04281 0.52629 D16 -2.54649 -0.00018 0.00000 -0.05419 -0.05419 -2.60068 D17 -2.86312 -0.00054 0.00000 -0.05122 -0.05119 -2.91431 D18 0.30448 -0.00029 0.00000 -0.06258 -0.06257 0.24191 D19 -1.15352 -0.00082 0.00000 -0.04985 -0.04982 -1.20334 D20 2.01408 -0.00057 0.00000 -0.06122 -0.06120 1.95288 D21 -1.10243 -0.00036 0.00000 -0.01511 -0.01497 -1.11740 D22 3.04884 -0.00039 0.00000 -0.01321 -0.01322 3.03561 D23 0.99124 -0.00093 0.00000 -0.01260 -0.01273 0.97851 D24 -0.42548 0.00053 0.00000 -0.04289 -0.04287 -0.46835 D25 2.71807 0.00012 0.00000 -0.05883 -0.05880 2.65927 D26 3.09189 0.00006 0.00000 -0.04207 -0.04209 3.04980 D27 -0.04775 -0.00034 0.00000 -0.05801 -0.05802 -0.10577 D28 -0.09121 0.00001 0.00000 0.06312 0.06315 -0.02806 D29 3.04839 0.00042 0.00000 0.07936 0.07941 3.12780 D30 3.02333 -0.00025 0.00000 0.07500 0.07502 3.09835 D31 -0.12026 0.00017 0.00000 0.09125 0.09128 -0.02898 D32 3.11008 -0.00019 0.00000 0.00968 0.00967 3.11975 D33 -0.03300 -0.00015 0.00000 0.00954 0.00953 -0.02346 D34 -0.00304 0.00008 0.00000 -0.00283 -0.00282 -0.00586 D35 3.13707 0.00012 0.00000 -0.00296 -0.00295 3.13412 D36 0.00807 0.00021 0.00000 0.01042 0.01040 0.01847 D37 3.13735 0.00028 0.00000 0.01242 0.01240 -3.13344 D38 -3.13140 -0.00023 0.00000 -0.00686 -0.00684 -3.13824 D39 -0.00212 -0.00016 0.00000 -0.00486 -0.00484 -0.00697 D40 -1.82721 -0.00180 0.00000 -0.02448 -0.02448 -1.85168 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.196880 0.001800 NO RMS Displacement 0.058180 0.001200 NO Predicted change in Energy=-2.056726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974262 0.071547 -0.174691 2 6 0 2.447382 0.641829 -1.374306 3 1 0 1.738199 0.720457 0.669249 4 1 0 2.562262 1.716395 -1.463687 5 6 0 2.567978 -0.186685 -2.487742 6 1 0 2.724142 0.229449 -3.484761 7 6 0 1.669237 -1.280979 -0.129405 8 1 0 1.214873 -1.715104 0.761676 9 6 0 2.881513 -1.628333 -2.294113 10 6 0 2.376343 -2.220690 -1.027076 11 16 0 -0.070273 -1.200236 -1.672700 12 8 0 0.692164 -0.492970 -2.713851 13 6 0 2.552720 -3.507978 -0.694043 14 6 0 3.586394 -2.304752 -3.211054 15 1 0 3.855436 -3.346969 -3.105611 16 1 0 3.943197 -1.866240 -4.132000 17 1 0 2.183093 -3.938617 0.224905 18 1 0 3.068806 -4.222535 -1.317374 19 8 0 -0.598046 -2.524832 -1.643104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410014 0.000000 3 H 1.090434 2.164542 0.000000 4 H 2.170894 1.084379 2.494071 0.000000 5 C 2.401955 1.393097 3.387925 2.161119 0.000000 6 H 3.397619 2.168104 4.297555 2.514350 1.091605 7 C 1.387233 2.419190 2.156003 3.400302 2.750812 8 H 2.155360 3.411251 2.492864 4.306145 3.837405 9 C 2.864375 2.487599 3.950380 3.461031 1.488000 10 C 2.478422 2.884377 3.454721 3.965581 2.511463 11 S 2.835769 3.133820 3.527656 3.934548 2.941419 12 O 2.899963 2.482527 3.743256 3.153010 1.914057 13 C 3.662969 4.206514 4.516822 5.280769 3.774729 14 C 4.179146 3.654221 5.255899 4.502417 2.458975 15 H 4.880098 4.570617 5.939378 5.477761 3.467954 16 H 4.826180 4.016559 5.882602 4.675698 2.723181 17 H 4.035431 4.858787 4.701313 5.913905 4.645813 18 H 4.576340 4.904227 5.490934 5.962288 4.231864 19 O 3.938805 4.401662 4.619190 5.292234 4.025426 6 7 8 9 10 6 H 0.000000 7 C 3.827876 0.000000 8 H 4.908300 1.090384 0.000000 9 C 2.212185 2.505241 3.481819 0.000000 10 C 3.487744 1.479483 2.191863 1.487100 0.000000 11 S 3.624406 2.326838 2.800514 3.046713 2.728385 12 O 2.290224 2.873150 3.721038 2.501694 2.943923 13 C 4.667533 2.461481 2.668960 2.490261 1.341317 14 C 2.690830 3.770964 4.664159 1.339844 2.498209 15 H 3.770192 4.231499 4.958978 2.135595 2.788642 16 H 2.509368 4.640495 5.604878 2.135790 3.495886 17 H 5.605991 2.729950 2.483864 3.488646 2.134497 18 H 4.963519 3.467393 3.747896 2.778305 2.138027 19 O 4.691983 2.996503 3.118542 3.651692 3.052701 11 12 13 14 15 11 S 0.000000 12 O 1.471574 0.000000 13 C 3.628159 4.078182 0.000000 14 C 4.117973 3.450555 2.975161 0.000000 15 H 4.698179 4.278443 2.745661 1.081535 0.000000 16 H 4.753910 3.803450 4.055648 1.080621 1.803811 17 H 4.022101 4.767771 1.080064 4.055192 3.773475 18 H 4.371998 4.637696 1.079573 2.744415 2.140839 19 O 1.426175 2.634313 3.434330 4.473974 4.759028 16 17 18 19 16 H 0.000000 17 H 5.135692 0.000000 18 H 3.773434 1.801033 0.000000 19 O 5.220272 3.636342 4.053900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203457 -1.281285 1.587902 2 6 0 -0.410582 -2.050779 0.578459 3 1 0 0.726061 -1.785509 2.401346 4 1 0 -0.352389 -3.133357 0.601168 5 6 0 -0.911914 -1.383468 -0.536925 6 1 0 -1.204653 -1.929993 -1.435377 7 6 0 0.269790 0.098154 1.456900 8 1 0 0.822934 0.695797 2.182015 9 6 0 -1.423282 0.005874 -0.387340 10 6 0 -0.767744 0.809657 0.678338 11 16 0 1.621308 0.108102 -0.437162 12 8 0 0.787551 -0.821936 -1.215242 13 6 0 -1.090244 2.084415 0.943130 14 6 0 -2.416812 0.457065 -1.164839 15 1 0 -2.834669 1.451035 -1.080349 16 1 0 -2.881929 -0.133388 -1.941224 17 1 0 -0.611865 2.668872 1.715206 18 1 0 -1.845632 2.635530 0.403555 19 8 0 1.903101 1.492384 -0.632944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984668 1.1005021 0.9343636 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 349.5336232976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 -0.000413 0.007442 -0.035773 Ang= -4.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953992644122E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046963 0.000391301 -0.000208204 2 6 -0.000300194 0.000097252 0.000285161 3 1 -0.000007219 0.000008079 0.000002379 4 1 0.000102124 0.000008722 0.000047020 5 6 -0.000104901 -0.000265154 -0.000104199 6 1 0.000152792 0.000038662 -0.000014018 7 6 0.000092867 -0.000311082 -0.000207340 8 1 -0.000099366 -0.000000573 -0.000044124 9 6 -0.000144770 -0.000011677 0.000001712 10 6 -0.000084161 0.000168137 -0.000091381 11 16 -0.000201019 -0.000091722 0.000321294 12 8 0.000445934 0.000081972 -0.000005356 13 6 0.000015311 -0.000043662 0.000119107 14 6 -0.000002167 0.000027528 -0.000108896 15 1 0.000015488 -0.000014542 -0.000006471 16 1 -0.000005122 -0.000004922 -0.000006580 17 1 0.000005749 -0.000006798 -0.000003805 18 1 -0.000002885 -0.000021544 -0.000005507 19 8 0.000074577 -0.000049976 0.000029206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445934 RMS 0.000140882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425360 RMS 0.000138120 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03907 0.00185 0.00798 0.00972 0.01553 Eigenvalues --- 0.01680 0.01714 0.01904 0.01997 0.02087 Eigenvalues --- 0.02440 0.02873 0.04330 0.04397 0.04699 Eigenvalues --- 0.04968 0.06673 0.07738 0.08424 0.08560 Eigenvalues --- 0.08623 0.10253 0.10524 0.10759 0.10863 Eigenvalues --- 0.10952 0.13349 0.14444 0.15078 0.15815 Eigenvalues --- 0.17751 0.20281 0.26156 0.26479 0.26875 Eigenvalues --- 0.26918 0.27301 0.27961 0.28062 0.28119 Eigenvalues --- 0.36937 0.37735 0.38309 0.39391 0.46798 Eigenvalues --- 0.52241 0.62216 0.65782 0.74307 0.75953 Eigenvalues --- 0.78404 Eigenvectors required to have negative eigenvalues: R8 D24 D6 D25 D8 1 -0.70771 -0.26170 0.24126 -0.23892 0.21498 D10 D13 D15 D16 R14 1 -0.19741 -0.16680 0.15888 0.13411 0.13257 RFO step: Lambda0=4.121620156D-06 Lambda=-2.12828091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01672720 RMS(Int)= 0.00006647 Iteration 2 RMS(Cart)= 0.00011496 RMS(Int)= 0.00001618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 -0.00033 0.00000 0.00001 0.00002 2.66456 R2 2.06062 0.00001 0.00000 -0.00005 -0.00005 2.06057 R3 2.62149 0.00026 0.00000 -0.00002 -0.00001 2.62148 R4 2.04918 0.00002 0.00000 0.00011 0.00011 2.04929 R5 2.63257 0.00017 0.00000 -0.00075 -0.00075 2.63182 R6 2.06284 0.00005 0.00000 0.00038 0.00038 2.06321 R7 2.81191 -0.00011 0.00000 -0.00118 -0.00119 2.81072 R8 3.61704 -0.00034 0.00000 0.01310 0.01310 3.63014 R9 2.06053 0.00001 0.00000 0.00015 0.00015 2.06067 R10 2.79582 -0.00012 0.00000 -0.00015 -0.00014 2.79567 R11 2.81021 -0.00011 0.00000 -0.00053 -0.00055 2.80966 R12 2.53194 0.00008 0.00000 0.00038 0.00038 2.53232 R13 2.53472 0.00010 0.00000 0.00015 0.00015 2.53487 R14 2.78087 0.00038 0.00000 -0.00004 -0.00004 2.78083 R15 2.69508 0.00002 0.00000 0.00052 0.00052 2.69560 R16 2.04102 0.00000 0.00000 -0.00006 -0.00006 2.04096 R17 2.04010 0.00002 0.00000 0.00008 0.00008 2.04018 R18 2.04381 0.00002 0.00000 0.00006 0.00006 2.04387 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08336 0.00003 0.00000 0.00032 0.00032 2.08369 A2 2.08965 -0.00008 0.00000 -0.00078 -0.00078 2.08887 A3 2.10289 0.00004 0.00000 0.00052 0.00053 2.10342 A4 2.10188 0.00003 0.00000 -0.00017 -0.00016 2.10172 A5 2.05839 -0.00014 0.00000 -0.00007 -0.00009 2.05830 A6 2.11098 0.00011 0.00000 0.00083 0.00083 2.11182 A7 2.11258 -0.00010 0.00000 -0.00204 -0.00203 2.11055 A8 2.08339 0.00027 0.00000 0.00538 0.00533 2.08872 A9 1.67574 -0.00020 0.00000 -0.00622 -0.00620 1.66954 A10 2.04659 -0.00014 0.00000 -0.00186 -0.00184 2.04475 A11 1.66424 0.00037 0.00000 0.00881 0.00880 1.67304 A12 1.63768 -0.00026 0.00000 -0.00745 -0.00743 1.63025 A13 2.10190 -0.00007 0.00000 0.00068 0.00069 2.10258 A14 2.08791 0.00016 0.00000 0.00116 0.00112 2.08903 A15 2.02876 -0.00006 0.00000 0.00046 0.00047 2.02923 A16 2.01000 -0.00011 0.00000 -0.00002 -0.00009 2.00990 A17 2.10705 -0.00005 0.00000 -0.00015 -0.00012 2.10693 A18 2.16604 0.00016 0.00000 0.00019 0.00023 2.16627 A19 2.01121 -0.00005 0.00000 -0.00009 -0.00015 2.01106 A20 2.11973 -0.00007 0.00000 -0.00089 -0.00086 2.11887 A21 2.15216 0.00012 0.00000 0.00094 0.00097 2.15313 A22 2.28207 -0.00002 0.00000 -0.00149 -0.00149 2.28058 A23 2.09565 -0.00043 0.00000 0.00202 0.00202 2.09767 A24 2.15185 0.00000 0.00000 0.00015 0.00015 2.15200 A25 2.15883 0.00001 0.00000 -0.00008 -0.00008 2.15875 A26 1.97246 -0.00001 0.00000 -0.00007 -0.00007 1.97239 A27 2.15393 0.00001 0.00000 0.00004 0.00004 2.15398 A28 2.15566 0.00000 0.00000 -0.00002 -0.00002 2.15563 A29 1.97360 -0.00001 0.00000 -0.00002 -0.00002 1.97357 D1 -0.01558 -0.00001 0.00000 0.00963 0.00963 -0.00594 D2 -2.99332 0.00001 0.00000 0.00552 0.00552 -2.98780 D3 2.99729 -0.00005 0.00000 0.01028 0.01029 3.00757 D4 0.01954 -0.00003 0.00000 0.00616 0.00617 0.02571 D5 -3.04078 0.00006 0.00000 0.00240 0.00239 -3.03839 D6 0.49333 0.00000 0.00000 -0.00440 -0.00441 0.48892 D7 -0.02938 0.00002 0.00000 0.00304 0.00304 -0.02634 D8 -2.77846 -0.00004 0.00000 -0.00376 -0.00376 -2.78222 D9 2.91538 -0.00004 0.00000 0.00101 0.00102 2.91640 D10 -0.53680 0.00004 0.00000 0.00621 0.00623 -0.53057 D11 1.17082 -0.00033 0.00000 -0.00508 -0.00509 1.16573 D12 -0.06147 -0.00002 0.00000 -0.00302 -0.00302 -0.06449 D13 2.76954 0.00007 0.00000 0.00217 0.00219 2.77173 D14 -1.80603 -0.00030 0.00000 -0.00912 -0.00913 -1.81516 D15 0.52629 -0.00006 0.00000 -0.02117 -0.02119 0.50510 D16 -2.60068 -0.00010 0.00000 -0.02279 -0.02281 -2.62349 D17 -2.91431 0.00003 0.00000 -0.01627 -0.01627 -2.93058 D18 0.24191 -0.00001 0.00000 -0.01789 -0.01789 0.22402 D19 -1.20334 0.00029 0.00000 -0.01049 -0.01048 -1.21382 D20 1.95288 0.00025 0.00000 -0.01211 -0.01211 1.94078 D21 -1.11740 -0.00003 0.00000 -0.00881 -0.00882 -1.12621 D22 3.03561 0.00004 0.00000 -0.00723 -0.00724 3.02838 D23 0.97851 0.00017 0.00000 -0.00540 -0.00539 0.97313 D24 -0.46835 -0.00004 0.00000 -0.01116 -0.01116 -0.47951 D25 2.65927 0.00001 0.00000 -0.01405 -0.01405 2.64522 D26 3.04980 -0.00009 0.00000 -0.01773 -0.01773 3.03207 D27 -0.10577 -0.00005 0.00000 -0.02061 -0.02062 -0.12638 D28 -0.02806 0.00008 0.00000 0.02267 0.02267 -0.00539 D29 3.12780 0.00004 0.00000 0.02564 0.02563 -3.12976 D30 3.09835 0.00012 0.00000 0.02435 0.02435 3.12270 D31 -0.02898 0.00008 0.00000 0.02732 0.02731 -0.00167 D32 3.11975 0.00002 0.00000 0.00220 0.00220 3.12195 D33 -0.02346 0.00001 0.00000 0.00122 0.00122 -0.02224 D34 -0.00586 -0.00003 0.00000 0.00043 0.00043 -0.00543 D35 3.13412 -0.00003 0.00000 -0.00055 -0.00055 3.13357 D36 0.01847 -0.00003 0.00000 0.00202 0.00202 0.02049 D37 -3.13344 -0.00003 0.00000 0.00174 0.00174 -3.13170 D38 -3.13824 0.00002 0.00000 -0.00112 -0.00112 -3.13936 D39 -0.00697 0.00002 0.00000 -0.00140 -0.00140 -0.00837 D40 -1.85168 0.00019 0.00000 0.01357 0.01357 -1.83811 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.059465 0.001800 NO RMS Displacement 0.016725 0.001200 NO Predicted change in Energy=-8.645570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965715 0.071658 -0.173901 2 6 0 2.451657 0.642565 -1.368094 3 1 0 1.718811 0.719991 0.667341 4 1 0 2.574165 1.716706 -1.453049 5 6 0 2.579972 -0.184256 -2.481427 6 1 0 2.747557 0.235102 -3.475457 7 6 0 1.663451 -1.281615 -0.132737 8 1 0 1.197484 -1.717458 0.751582 9 6 0 2.879200 -1.629235 -2.294955 10 6 0 2.378612 -2.219721 -1.025568 11 16 0 -0.069120 -1.201887 -1.678150 12 8 0 0.696828 -0.486352 -2.711010 13 6 0 2.567791 -3.502979 -0.683810 14 6 0 3.567150 -2.310896 -3.221121 15 1 0 3.823969 -3.356870 -3.122274 16 1 0 3.920262 -1.873419 -4.143980 17 1 0 2.201959 -3.931333 0.237681 18 1 0 3.091356 -4.216436 -1.302217 19 8 0 -0.587136 -2.530809 -1.658540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410025 0.000000 3 H 1.090406 2.164729 0.000000 4 H 2.170855 1.084437 2.494218 0.000000 5 C 2.401558 1.392699 3.387330 2.161309 0.000000 6 H 3.396802 2.166695 4.296070 2.513037 1.091806 7 C 1.387230 2.418645 2.156297 3.400375 2.749646 8 H 2.155837 3.411112 2.494000 4.306870 3.835927 9 C 2.868164 2.490571 3.954816 3.463694 1.487371 10 C 2.479161 2.883633 3.455892 3.964396 2.510615 11 S 2.832885 3.138862 3.520177 3.944085 2.949324 12 O 2.891085 2.481391 3.730009 3.155998 1.920989 13 C 3.660674 4.203245 4.514405 5.276067 3.774321 14 C 4.186491 3.660733 5.265242 4.509288 2.458508 15 H 4.888846 4.577758 5.950938 5.485390 3.467519 16 H 4.833747 4.023993 5.892450 4.684238 2.722816 17 H 4.031024 4.854010 4.696047 5.907407 4.645109 18 H 4.574705 4.901373 5.489204 5.957552 4.232083 19 O 3.936247 4.403286 4.614631 5.298815 4.026665 6 7 8 9 10 6 H 0.000000 7 C 3.827466 0.000000 8 H 4.907451 1.090461 0.000000 9 C 2.210581 2.504810 3.480998 0.000000 10 C 3.487726 1.479407 2.192167 1.486810 0.000000 11 S 3.637158 2.323029 2.788136 3.042313 2.730063 12 O 2.304422 2.866059 3.708885 2.498406 2.945111 13 C 4.668924 2.460888 2.669491 2.490719 1.341394 14 C 2.686731 3.771154 4.663675 1.340045 2.498277 15 H 3.766386 4.232239 4.959119 2.135829 2.788967 16 H 2.503601 4.640420 5.603961 2.135961 3.495869 17 H 5.607518 2.729140 2.484816 3.488920 2.134625 18 H 4.965618 3.466954 3.748298 2.779236 2.138086 19 O 4.698045 2.992274 3.107266 3.637767 3.048458 11 12 13 14 15 11 S 0.000000 12 O 1.471552 0.000000 13 C 3.638274 4.087796 0.000000 14 C 4.102818 3.439174 2.976193 0.000000 15 H 4.678203 4.264741 2.746895 1.081568 0.000000 16 H 4.737768 3.790499 4.056774 1.080621 1.803824 17 H 4.034611 4.777876 1.080031 4.056215 3.774947 18 H 4.383771 4.651020 1.079615 2.745844 2.142004 19 O 1.426450 2.633641 3.442205 4.443885 4.720460 16 17 18 19 16 H 0.000000 17 H 5.136782 0.000000 18 H 3.775239 1.800999 0.000000 19 O 5.189047 3.651873 4.061971 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223856 -1.285967 1.581233 2 6 0 -0.391259 -2.058532 0.574781 3 1 0 0.759916 -1.787004 2.387823 4 1 0 -0.328239 -3.140891 0.597842 5 6 0 -0.904548 -1.393451 -0.535990 6 1 0 -1.199613 -1.942889 -1.432146 7 6 0 0.272331 0.094593 1.454295 8 1 0 0.827222 0.696927 2.174292 9 6 0 -1.419114 -0.005535 -0.390443 10 6 0 -0.777544 0.797014 0.684223 11 16 0 1.619882 0.128422 -0.437642 12 8 0 0.797270 -0.813857 -1.212811 13 6 0 -1.123529 2.061819 0.966890 14 6 0 -2.402559 0.446292 -1.180638 15 1 0 -2.821321 1.440326 -1.101123 16 1 0 -2.857094 -0.143419 -1.963825 17 1 0 -0.655396 2.644524 1.746489 18 1 0 -1.889561 2.606134 0.435397 19 8 0 1.875251 1.518126 -0.633264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949872 1.1024700 0.9366548 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 349.5776698762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002291 0.000335 -0.005499 Ang= -0.68 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) = 0.954241573743E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126212 -0.000151458 0.000144420 2 6 0.000177717 -0.000100753 -0.000031782 3 1 0.000051085 -0.000022081 0.000022947 4 1 -0.000079358 0.000002140 -0.000062001 5 6 0.000038252 0.000221388 -0.000080338 6 1 -0.000167827 -0.000008321 0.000011396 7 6 -0.000457629 -0.000048888 0.000189684 8 1 0.000256355 -0.000015885 0.000191858 9 6 0.000152665 0.000017979 0.000083680 10 6 0.000129008 -0.000035570 0.000143249 11 16 0.000155843 0.000196406 -0.000358909 12 8 -0.000271984 -0.000127426 -0.000218410 13 6 -0.000045923 0.000036082 -0.000035642 14 6 -0.000040900 -0.000001573 -0.000004238 15 1 -0.000013533 0.000000394 -0.000004127 16 1 0.000008762 0.000004084 0.000005869 17 1 0.000001623 0.000006717 0.000000940 18 1 0.000003314 0.000004936 0.000003388 19 8 -0.000023684 0.000021828 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457629 RMS 0.000129683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533192 RMS 0.000178503 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03974 -0.00087 0.00914 0.00976 0.01551 Eigenvalues --- 0.01685 0.01730 0.01904 0.01996 0.02094 Eigenvalues --- 0.02444 0.02870 0.04329 0.04404 0.04707 Eigenvalues --- 0.05059 0.06777 0.07794 0.08477 0.08563 Eigenvalues --- 0.08623 0.10257 0.10535 0.10761 0.10864 Eigenvalues --- 0.10958 0.13491 0.14490 0.15073 0.15810 Eigenvalues --- 0.17780 0.20277 0.26155 0.26482 0.26875 Eigenvalues --- 0.26918 0.27306 0.27961 0.28062 0.28119 Eigenvalues --- 0.36960 0.37765 0.38363 0.39395 0.46811 Eigenvalues --- 0.52241 0.62218 0.65793 0.74320 0.75956 Eigenvalues --- 0.78423 Eigenvectors required to have negative eigenvalues: R8 D24 D6 D25 D8 1 0.70896 0.24207 -0.23721 0.21551 -0.20953 D10 D15 D13 D16 R14 1 0.20533 -0.18300 0.17055 -0.16483 -0.13418 RFO step: Lambda0=2.267160106D-06 Lambda=-8.85190280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15256919 RMS(Int)= 0.01273437 Iteration 2 RMS(Cart)= 0.02229990 RMS(Int)= 0.00113675 Iteration 3 RMS(Cart)= 0.00028536 RMS(Int)= 0.00112481 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00112481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66456 0.00034 0.00000 -0.00212 -0.00115 2.66341 R2 2.06057 -0.00001 0.00000 -0.00017 -0.00017 2.06040 R3 2.62148 0.00000 0.00000 0.00473 0.00516 2.62665 R4 2.04929 0.00000 0.00000 0.00181 0.00181 2.05110 R5 2.63182 0.00006 0.00000 0.00175 0.00228 2.63410 R6 2.06321 -0.00004 0.00000 -0.00142 -0.00142 2.06179 R7 2.81072 0.00014 0.00000 0.00145 0.00093 2.81165 R8 3.63014 0.00019 0.00000 -0.00353 -0.00353 3.62661 R9 2.06067 0.00005 0.00000 -0.00008 -0.00008 2.06059 R10 2.79567 0.00009 0.00000 0.00254 0.00226 2.79793 R11 2.80966 0.00029 0.00000 0.00276 0.00175 2.81141 R12 2.53232 -0.00002 0.00000 0.00118 0.00118 2.53350 R13 2.53487 -0.00006 0.00000 -0.00122 -0.00122 2.53365 R14 2.78083 -0.00043 0.00000 0.00239 0.00239 2.78322 R15 2.69560 -0.00001 0.00000 0.00240 0.00240 2.69800 R16 2.04096 0.00000 0.00000 -0.00061 -0.00061 2.04036 R17 2.04018 0.00000 0.00000 -0.00021 -0.00021 2.03997 R18 2.04387 0.00000 0.00000 0.00066 0.00066 2.04453 R19 2.04208 0.00000 0.00000 0.00054 0.00054 2.04262 A1 2.08369 -0.00004 0.00000 0.00051 0.00108 2.08477 A2 2.08887 0.00013 0.00000 0.00029 -0.00067 2.08819 A3 2.10342 -0.00008 0.00000 -0.00072 -0.00030 2.10311 A4 2.10172 -0.00006 0.00000 -0.00214 -0.00170 2.10001 A5 2.05830 0.00024 0.00000 0.01172 0.01094 2.06924 A6 2.11182 -0.00017 0.00000 -0.01030 -0.00987 2.10195 A7 2.11055 0.00017 0.00000 -0.00261 -0.00171 2.10885 A8 2.08872 -0.00043 0.00000 0.00821 0.00569 2.09440 A9 1.66954 0.00043 0.00000 0.01389 0.01449 1.68403 A10 2.04475 0.00022 0.00000 0.00395 0.00487 2.04963 A11 1.67304 -0.00053 0.00000 -0.01811 -0.01824 1.65480 A12 1.63025 0.00022 0.00000 -0.02856 -0.02858 1.60167 A13 2.10258 0.00012 0.00000 -0.00032 -0.00116 2.10142 A14 2.08903 -0.00033 0.00000 -0.03338 -0.03671 2.05233 A15 2.02923 0.00013 0.00000 -0.00020 -0.00085 2.02838 A16 2.00990 0.00017 0.00000 0.00552 -0.00022 2.00968 A17 2.10693 -0.00008 0.00000 -0.00051 0.00108 2.10801 A18 2.16627 -0.00009 0.00000 -0.00409 -0.00259 2.16368 A19 2.01106 0.00016 0.00000 0.00464 -0.00011 2.01095 A20 2.11887 -0.00009 0.00000 -0.00588 -0.00354 2.11533 A21 2.15313 -0.00008 0.00000 0.00100 0.00330 2.15643 A22 2.28058 0.00003 0.00000 -0.01735 -0.01735 2.26323 A23 2.09767 0.00034 0.00000 -0.04535 -0.04535 2.05232 A24 2.15200 -0.00001 0.00000 -0.00058 -0.00059 2.15141 A25 2.15875 0.00000 0.00000 0.00088 0.00087 2.15962 A26 1.97239 0.00000 0.00000 -0.00024 -0.00025 1.97214 A27 2.15398 0.00000 0.00000 0.00017 0.00017 2.15414 A28 2.15563 0.00000 0.00000 -0.00088 -0.00088 2.15476 A29 1.97357 0.00000 0.00000 0.00071 0.00071 1.97428 D1 -0.00594 0.00000 0.00000 -0.00290 -0.00304 -0.00899 D2 -2.98780 -0.00010 0.00000 0.00307 0.00223 -2.98558 D3 3.00757 0.00008 0.00000 -0.00231 -0.00217 3.00541 D4 0.02571 -0.00001 0.00000 0.00366 0.00310 0.02881 D5 -3.03839 -0.00017 0.00000 -0.04844 -0.04868 -3.08707 D6 0.48892 0.00002 0.00000 0.05225 0.05087 0.53979 D7 -0.02634 -0.00009 0.00000 -0.04775 -0.04770 -0.07404 D8 -2.78222 0.00010 0.00000 0.05294 0.05186 -2.73037 D9 2.91640 0.00012 0.00000 0.00753 0.00849 2.92490 D10 -0.53057 0.00000 0.00000 0.04450 0.04518 -0.48539 D11 1.16573 0.00044 0.00000 0.02082 0.02139 1.18712 D12 -0.06449 0.00001 0.00000 0.01273 0.01298 -0.05151 D13 2.77173 -0.00010 0.00000 0.04970 0.04967 2.82139 D14 -1.81516 0.00033 0.00000 0.02602 0.02587 -1.78929 D15 0.50510 0.00003 0.00000 -0.15484 -0.15421 0.35089 D16 -2.62349 0.00010 0.00000 -0.22983 -0.22935 -2.85284 D17 -2.93058 -0.00008 0.00000 -0.12041 -0.11988 -3.05046 D18 0.22402 -0.00002 0.00000 -0.19540 -0.19503 0.02899 D19 -1.21382 -0.00053 0.00000 -0.15544 -0.15501 -1.36882 D20 1.94078 -0.00047 0.00000 -0.23043 -0.23015 1.71063 D21 -1.12621 0.00017 0.00000 -0.02714 -0.02596 -1.15218 D22 3.02838 0.00001 0.00000 -0.02374 -0.02343 3.00495 D23 0.97313 -0.00018 0.00000 -0.02133 -0.02282 0.95030 D24 -0.47951 0.00005 0.00000 -0.16088 -0.16007 -0.63958 D25 2.64522 -0.00004 0.00000 -0.17624 -0.17520 2.47002 D26 3.03207 0.00023 0.00000 -0.06467 -0.06504 2.96703 D27 -0.12638 0.00014 0.00000 -0.08002 -0.08017 -0.20656 D28 -0.00539 -0.00009 0.00000 0.20214 0.20285 0.19746 D29 -3.12976 0.00000 0.00000 0.21791 0.21846 -2.91129 D30 3.12270 -0.00016 0.00000 0.28005 0.28073 -2.87976 D31 -0.00167 -0.00007 0.00000 0.29582 0.29634 0.29468 D32 3.12195 -0.00002 0.00000 0.06115 0.06114 -3.10009 D33 -0.02224 -0.00002 0.00000 0.06281 0.06280 0.04056 D34 -0.00543 0.00004 0.00000 -0.02091 -0.02091 -0.02633 D35 3.13357 0.00004 0.00000 -0.01926 -0.01925 3.11432 D36 0.02049 0.00004 0.00000 0.01835 0.01828 0.03877 D37 -3.13170 0.00005 0.00000 0.02458 0.02451 -3.10719 D38 -3.13936 -0.00005 0.00000 0.00174 0.00181 -3.13755 D39 -0.00837 -0.00004 0.00000 0.00797 0.00804 -0.00033 D40 -1.83811 -0.00006 0.00000 0.04504 0.04504 -1.79307 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.649312 0.001800 NO RMS Displacement 0.170195 0.001200 NO Predicted change in Energy=-3.387978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914194 0.041892 -0.142380 2 6 0 2.474865 0.624867 -1.296608 3 1 0 1.634318 0.678196 0.697607 4 1 0 2.619396 1.699119 -1.352942 5 6 0 2.650807 -0.171460 -2.427041 6 1 0 2.888697 0.274798 -3.393819 7 6 0 1.584614 -1.308429 -0.144990 8 1 0 1.103699 -1.760761 0.722841 9 6 0 2.856639 -1.637612 -2.279519 10 6 0 2.403329 -2.212484 -0.984378 11 16 0 -0.018352 -1.176186 -1.847030 12 8 0 0.786786 -0.412073 -2.815056 13 6 0 2.730275 -3.443262 -0.564976 14 6 0 3.348405 -2.366640 -3.291487 15 1 0 3.480367 -3.439431 -3.244028 16 1 0 3.652731 -1.943083 -4.238240 17 1 0 2.395648 -3.857231 0.374401 18 1 0 3.349651 -4.124066 -1.129077 19 8 0 -0.486387 -2.523397 -1.912964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409416 0.000000 3 H 1.090318 2.164777 0.000000 4 H 2.170063 1.085394 2.493475 0.000000 5 C 2.409937 1.393905 3.393906 2.157253 0.000000 6 H 3.402317 2.166126 4.298369 2.503277 1.091053 7 C 1.389963 2.420001 2.158499 3.402244 2.763553 8 H 2.157560 3.413135 2.496138 4.310102 3.852425 9 C 2.876856 2.496132 3.964886 3.471110 1.487862 10 C 2.455692 2.855374 3.431688 3.934864 2.511633 11 S 2.850312 3.124563 3.556013 3.933093 2.910378 12 O 2.936040 2.496105 3.774361 3.154895 1.919121 13 C 3.604285 4.141279 4.447657 5.203582 3.765407 14 C 4.216024 3.700233 5.303017 4.562872 2.460228 15 H 4.918611 4.617575 5.991598 5.542759 3.469189 16 H 4.872239 4.078594 5.942027 4.760080 2.724507 17 H 3.962577 4.784113 4.610226 5.822954 4.636603 18 H 4.515453 4.831736 5.416721 5.873063 4.218553 19 O 3.934268 4.365830 4.643562 5.271542 3.954475 6 7 8 9 10 6 H 0.000000 7 C 3.842152 0.000000 8 H 4.927130 1.090419 0.000000 9 C 2.213595 2.506516 3.478812 0.000000 10 C 3.496792 1.480602 2.192644 1.487736 0.000000 11 S 3.598451 2.341779 2.864430 2.943729 2.771754 12 O 2.285779 2.927326 3.799488 2.464353 3.034151 13 C 4.674550 2.458951 2.671148 2.493190 1.340749 14 C 2.683094 3.759150 4.639032 1.340669 2.497936 15 H 3.764041 4.211780 4.919608 2.136789 2.787729 16 H 2.493148 4.629751 5.580603 2.136273 3.495884 17 H 5.613932 2.724690 2.487113 3.490345 2.133432 18 H 4.969058 3.465775 3.749548 2.783708 2.137898 19 O 4.627528 2.981765 3.171349 3.477758 3.051130 11 12 13 14 15 11 S 0.000000 12 O 1.472818 0.000000 13 C 3.786587 4.245953 0.000000 14 C 3.852102 3.257178 2.995841 0.000000 15 H 4.394875 4.074837 2.782081 1.081918 0.000000 16 H 4.447794 3.547264 4.073615 1.080906 1.804778 17 H 4.236762 4.962881 1.079710 4.070422 3.800553 18 H 4.533089 4.815568 1.079505 2.786496 2.226843 19 O 1.427719 2.625344 3.606957 4.078054 4.283222 16 17 18 19 16 H 0.000000 17 H 5.149823 0.000000 18 H 3.809914 1.800491 0.000000 19 O 4.782883 3.913729 4.229870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410243 -1.252165 1.593239 2 6 0 0.093299 -2.103289 0.515467 3 1 0 0.979876 -1.644131 2.436253 4 1 0 0.420390 -3.138214 0.519978 5 6 0 -0.466559 -1.544754 -0.632387 6 1 0 -0.541045 -2.121381 -1.555615 7 6 0 0.128609 0.105945 1.502606 8 1 0 0.414446 0.783713 2.307554 9 6 0 -1.272797 -0.297997 -0.535903 10 6 0 -1.041752 0.510895 0.691155 11 16 0 1.540940 0.538338 -0.314614 12 8 0 1.090999 -0.565916 -1.179119 13 6 0 -1.841948 1.514398 1.078808 14 6 0 -2.082391 0.074733 -1.537413 15 1 0 -2.658704 0.990337 -1.528537 16 1 0 -2.225466 -0.508092 -2.436414 17 1 0 -1.667823 2.100872 1.968472 18 1 0 -2.722254 1.823279 0.535682 19 8 0 1.382164 1.947616 -0.479255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523643 1.1118045 0.9821461 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 349.9311777188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989742 -0.026503 0.052118 -0.130354 Ang= -16.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108229655892E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002844267 -0.001448163 -0.000780850 2 6 0.000463345 0.000674685 -0.001822024 3 1 -0.000314225 0.000164432 -0.000220379 4 1 0.000337683 -0.000169759 0.000439649 5 6 -0.000209824 0.000286918 0.001780469 6 1 0.000855462 0.000019681 -0.000157663 7 6 0.006500103 0.003566997 0.000050606 8 1 -0.002501036 0.000259746 -0.002151952 9 6 -0.001355009 -0.000569759 -0.001462476 10 6 -0.001376595 -0.001611559 -0.001175519 11 16 -0.001407753 -0.001629162 0.002468024 12 8 0.000484992 -0.000109632 0.002591141 13 6 -0.000038457 -0.000036945 -0.000921180 14 6 0.001761480 -0.000095306 0.001445602 15 1 0.000096392 0.000096812 0.000167589 16 1 -0.000110736 0.000025131 -0.000034274 17 1 -0.000036656 -0.000048915 -0.000001409 18 1 -0.000020370 0.000183358 -0.000009264 19 8 -0.000284531 0.000441441 -0.000206090 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500103 RMS 0.001448612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004710450 RMS 0.001463437 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04050 0.00090 0.00864 0.00996 0.01576 Eigenvalues --- 0.01683 0.01791 0.01909 0.01994 0.02085 Eigenvalues --- 0.02439 0.02863 0.04344 0.04417 0.04746 Eigenvalues --- 0.05361 0.06930 0.07714 0.08397 0.08557 Eigenvalues --- 0.08626 0.10141 0.10362 0.10760 0.10845 Eigenvalues --- 0.10901 0.13833 0.14588 0.14882 0.15696 Eigenvalues --- 0.17895 0.20466 0.26126 0.26475 0.26875 Eigenvalues --- 0.26917 0.27278 0.27961 0.28062 0.28104 Eigenvalues --- 0.36916 0.37753 0.38477 0.39304 0.46890 Eigenvalues --- 0.52239 0.62099 0.65835 0.74337 0.75944 Eigenvalues --- 0.78520 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D10 1 -0.71443 -0.24402 -0.24246 0.22635 -0.20917 D8 D16 D15 D13 R14 1 0.20217 0.17822 0.17530 -0.17316 0.13697 RFO step: Lambda0=8.721660546D-06 Lambda=-2.08526301D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07900981 RMS(Int)= 0.00139489 Iteration 2 RMS(Cart)= 0.00233255 RMS(Int)= 0.00029556 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00029556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66341 -0.00158 0.00000 0.00112 0.00120 2.66461 R2 2.06040 0.00001 0.00000 0.00005 0.00005 2.06045 R3 2.62665 -0.00221 0.00000 -0.00414 -0.00411 2.62254 R4 2.05110 -0.00015 0.00000 -0.00172 -0.00172 2.04938 R5 2.63410 -0.00230 0.00000 -0.00274 -0.00268 2.63142 R6 2.06179 0.00033 0.00000 0.00202 0.00202 2.06382 R7 2.81165 -0.00035 0.00000 -0.00137 -0.00147 2.81018 R8 3.62661 0.00035 0.00000 0.01826 0.01826 3.64487 R9 2.06059 -0.00072 0.00000 -0.00024 -0.00024 2.06036 R10 2.79793 -0.00009 0.00000 0.00009 0.00013 2.79806 R11 2.81141 -0.00301 0.00000 -0.00213 -0.00222 2.80919 R12 2.53350 -0.00057 0.00000 -0.00080 -0.00080 2.53270 R13 2.53365 -0.00040 0.00000 -0.00047 -0.00047 2.53318 R14 2.78322 0.00303 0.00000 0.00115 0.00115 2.78438 R15 2.69800 -0.00031 0.00000 0.00025 0.00025 2.69825 R16 2.04036 0.00003 0.00000 0.00036 0.00036 2.04072 R17 2.03997 -0.00012 0.00000 0.00005 0.00005 2.04002 R18 2.04453 -0.00008 0.00000 -0.00033 -0.00033 2.04420 R19 2.04262 0.00001 0.00000 -0.00022 -0.00022 2.04240 A1 2.08477 0.00019 0.00000 -0.00055 -0.00047 2.08430 A2 2.08819 -0.00081 0.00000 -0.00099 -0.00108 2.08711 A3 2.10311 0.00056 0.00000 0.00127 0.00129 2.10440 A4 2.10001 0.00069 0.00000 0.00215 0.00218 2.10219 A5 2.06924 -0.00228 0.00000 -0.01187 -0.01189 2.05734 A6 2.10195 0.00143 0.00000 0.00921 0.00925 2.11120 A7 2.10885 -0.00121 0.00000 0.00019 0.00046 2.10931 A8 2.09440 0.00327 0.00000 0.00653 0.00604 2.10044 A9 1.68403 -0.00398 0.00000 -0.03091 -0.03064 1.65340 A10 2.04963 -0.00185 0.00000 -0.01037 -0.01030 2.03932 A11 1.65480 0.00385 0.00000 0.03082 0.03086 1.68566 A12 1.60167 -0.00058 0.00000 0.01485 0.01494 1.61661 A13 2.10142 -0.00103 0.00000 0.00387 0.00285 2.10427 A14 2.05233 0.00319 0.00000 0.02755 0.02671 2.07903 A15 2.02838 -0.00110 0.00000 0.00177 0.00080 2.02918 A16 2.00968 -0.00091 0.00000 0.00252 0.00143 2.01112 A17 2.10801 0.00150 0.00000 0.00257 0.00253 2.11055 A18 2.16368 -0.00061 0.00000 -0.00218 -0.00223 2.16145 A19 2.01095 -0.00212 0.00000 -0.00589 -0.00651 2.00444 A20 2.11533 0.00212 0.00000 0.00617 0.00647 2.12180 A21 2.15643 0.00002 0.00000 -0.00056 -0.00028 2.15615 A22 2.26323 -0.00003 0.00000 0.00164 0.00164 2.26486 A23 2.05232 0.00058 0.00000 0.03442 0.03442 2.08674 A24 2.15141 0.00012 0.00000 0.00069 0.00069 2.15210 A25 2.15962 -0.00019 0.00000 -0.00150 -0.00151 2.15812 A26 1.97214 0.00007 0.00000 0.00079 0.00078 1.97292 A27 2.15414 -0.00014 0.00000 -0.00089 -0.00089 2.15326 A28 2.15476 0.00003 0.00000 0.00077 0.00077 2.15552 A29 1.97428 0.00011 0.00000 0.00012 0.00012 1.97440 D1 -0.00899 0.00011 0.00000 0.01119 0.01112 0.00214 D2 -2.98558 0.00111 0.00000 0.01376 0.01341 -2.97217 D3 3.00541 -0.00041 0.00000 0.00892 0.00889 3.01430 D4 0.02881 0.00060 0.00000 0.01149 0.01118 0.03999 D5 -3.08707 0.00182 0.00000 0.04556 0.04558 -3.04149 D6 0.53979 -0.00027 0.00000 -0.02950 -0.03001 0.50978 D7 -0.07404 0.00127 0.00000 0.04313 0.04319 -0.03085 D8 -2.73037 -0.00082 0.00000 -0.03192 -0.03239 -2.76276 D9 2.92490 -0.00103 0.00000 -0.00910 -0.00870 2.91619 D10 -0.48539 -0.00037 0.00000 -0.02652 -0.02636 -0.51175 D11 1.18712 -0.00284 0.00000 -0.02634 -0.02618 1.16094 D12 -0.05151 0.00005 0.00000 -0.00583 -0.00570 -0.05721 D13 2.82139 0.00071 0.00000 -0.02325 -0.02336 2.79803 D14 -1.78929 -0.00176 0.00000 -0.02307 -0.02318 -1.81247 D15 0.35089 0.00013 0.00000 0.06514 0.06547 0.41637 D16 -2.85284 -0.00019 0.00000 0.11490 0.11534 -2.73750 D17 -3.05046 0.00083 0.00000 0.04979 0.05001 -3.00045 D18 0.02899 0.00051 0.00000 0.09955 0.09987 0.12887 D19 -1.36882 0.00471 0.00000 0.09151 0.09154 -1.27728 D20 1.71063 0.00439 0.00000 0.14127 0.14141 1.85204 D21 -1.15218 -0.00106 0.00000 -0.02082 -0.02066 -1.17284 D22 3.00495 0.00013 0.00000 -0.02151 -0.02115 2.98380 D23 0.95030 0.00175 0.00000 -0.01516 -0.01567 0.93463 D24 -0.63958 0.00001 0.00000 0.06888 0.06910 -0.57047 D25 2.47002 0.00052 0.00000 0.05951 0.05993 2.52995 D26 2.96703 -0.00195 0.00000 -0.00323 -0.00347 2.96357 D27 -0.20656 -0.00144 0.00000 -0.01260 -0.01264 -0.21920 D28 0.19746 -0.00019 0.00000 -0.08427 -0.08379 0.11367 D29 -2.91129 -0.00075 0.00000 -0.07479 -0.07455 -2.98584 D30 -2.87976 0.00006 0.00000 -0.13602 -0.13549 -3.01525 D31 0.29468 -0.00050 0.00000 -0.12654 -0.12625 0.16843 D32 -3.10009 0.00004 0.00000 -0.03494 -0.03492 -3.13501 D33 0.04056 0.00008 0.00000 -0.03880 -0.03878 0.00178 D34 -0.02633 -0.00031 0.00000 0.01957 0.01955 -0.00678 D35 3.11432 -0.00027 0.00000 0.01571 0.01569 3.13001 D36 0.03877 -0.00022 0.00000 0.00183 0.00175 0.04052 D37 -3.10719 -0.00022 0.00000 -0.00465 -0.00473 -3.11192 D38 -3.13755 0.00030 0.00000 -0.00842 -0.00834 3.13729 D39 -0.00033 0.00030 0.00000 -0.01490 -0.01482 -0.01515 D40 -1.79307 -0.00097 0.00000 -0.00249 -0.00249 -1.79556 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.301059 0.001800 NO RMS Displacement 0.079083 0.001200 NO Predicted change in Energy=-1.174971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932117 0.057845 -0.163977 2 6 0 2.473018 0.636188 -1.330678 3 1 0 1.654380 0.699515 0.672668 4 1 0 2.614517 1.709338 -1.397279 5 6 0 2.624095 -0.177222 -2.450749 6 1 0 2.836214 0.253852 -3.431522 7 6 0 1.617013 -1.293644 -0.151982 8 1 0 1.112948 -1.737837 0.706710 9 6 0 2.862434 -1.636566 -2.292850 10 6 0 2.388200 -2.220972 -1.010885 11 16 0 -0.051921 -1.187963 -1.734718 12 8 0 0.730934 -0.425902 -2.723350 13 6 0 2.667559 -3.472127 -0.619082 14 6 0 3.452515 -2.347148 -3.264004 15 1 0 3.639681 -3.410250 -3.193616 16 1 0 3.785938 -1.918406 -4.198413 17 1 0 2.324256 -3.891629 0.314913 18 1 0 3.248969 -4.167023 -1.205994 19 8 0 -0.543184 -2.527292 -1.794879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410053 0.000000 3 H 1.090345 2.165081 0.000000 4 H 2.171206 1.084485 2.495253 0.000000 5 C 2.400712 1.392487 3.385963 2.160786 0.000000 6 H 3.395977 2.166018 4.294149 2.511121 1.092124 7 C 1.387788 2.417917 2.157343 3.400541 2.746805 8 H 2.157221 3.411266 2.496996 4.308653 3.832575 9 C 2.875520 2.498566 3.963706 3.472547 1.487085 10 C 2.473514 2.876253 3.449940 3.955738 2.511129 11 S 2.820579 3.141033 3.502790 3.951975 2.948789 12 O 2.868317 2.470309 3.694896 3.140955 1.928785 13 C 3.634377 4.174023 4.483051 5.239846 3.770052 14 C 4.207822 3.687473 5.292715 4.543345 2.460943 15 H 4.911433 4.604922 5.981617 5.521592 3.469256 16 H 4.859927 4.058770 5.926591 4.730656 2.726890 17 H 3.997680 4.819879 4.653528 5.864016 4.640647 18 H 4.546362 4.867082 5.454840 5.913606 4.225919 19 O 3.933178 4.395516 4.618480 5.298886 3.998081 6 7 8 9 10 6 H 0.000000 7 C 3.825778 0.000000 8 H 4.905245 1.090294 0.000000 9 C 2.207021 2.500396 3.473948 0.000000 10 C 3.490696 1.480669 2.193130 1.486561 0.000000 11 S 3.646820 2.302512 2.760407 3.001036 2.746858 12 O 2.322881 2.854829 3.692211 2.488840 2.983512 13 C 4.671315 2.463253 2.679982 2.491738 1.340499 14 C 2.678263 3.763458 4.648806 1.340247 2.495041 15 H 3.758697 4.221699 4.939017 2.135755 2.782967 16 H 2.491747 4.633375 5.589071 2.136227 3.493645 17 H 5.610961 2.732710 2.501918 3.489323 2.133758 18 H 4.966636 3.468505 3.757921 2.780985 2.136844 19 O 4.672654 2.981183 3.102250 3.555222 3.049834 11 12 13 14 15 11 S 0.000000 12 O 1.473429 0.000000 13 C 3.722582 4.178270 0.000000 14 C 3.995434 3.374980 2.979487 0.000000 15 H 4.549161 4.193839 2.752649 1.081745 0.000000 16 H 4.618712 3.706268 4.059117 1.080792 1.804607 17 H 4.142102 4.876575 1.079901 4.057959 3.777810 18 H 4.477747 4.758030 1.079530 2.754774 2.162407 19 O 1.427852 2.627028 3.547405 4.261032 4.498049 16 17 18 19 16 H 0.000000 17 H 5.138116 0.000000 18 H 3.781426 1.801137 0.000000 19 O 4.988890 3.812460 4.173240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358649 -1.258035 1.576956 2 6 0 -0.147835 -2.095434 0.561828 3 1 0 0.946367 -1.692484 2.386089 4 1 0 0.042273 -3.162892 0.584201 5 6 0 -0.713377 -1.491794 -0.558350 6 1 0 -0.928650 -2.071680 -1.458419 7 6 0 0.236684 0.118871 1.453634 8 1 0 0.703123 0.784134 2.180685 9 6 0 -1.365751 -0.160227 -0.445388 10 6 0 -0.906064 0.675902 0.694540 11 16 0 1.593196 0.337970 -0.393913 12 8 0 0.943962 -0.725712 -1.180086 13 6 0 -1.496528 1.823574 1.056673 14 6 0 -2.288485 0.232362 -1.334601 15 1 0 -2.783259 1.193455 -1.293720 16 1 0 -2.611200 -0.376094 -2.167516 17 1 0 -1.161740 2.426140 1.887947 18 1 0 -2.347476 2.246196 0.544167 19 8 0 1.629246 1.747511 -0.618986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758895 1.1088925 0.9549448 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 349.8218352739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997091 0.019365 -0.034323 0.065244 Ang= 8.74 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) = 0.980228071904E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593616 0.001107854 -0.000170768 2 6 0.000174703 -0.000414754 0.000812223 3 1 0.000079511 -0.000028907 0.000040695 4 1 0.000183349 0.000011370 0.000041143 5 6 -0.000669418 -0.000117748 -0.000914141 6 1 -0.000418295 0.000197486 0.000128556 7 6 -0.000893297 -0.001301720 0.000670949 8 1 0.000426723 -0.000104056 0.000569173 9 6 0.000102192 -0.000190152 -0.000340552 10 6 0.000540909 0.001134123 0.000448051 11 16 -0.000169749 0.000426870 -0.000752388 12 8 0.000280821 -0.000521782 -0.000577103 13 6 -0.000746281 -0.000280989 -0.000256084 14 6 0.000478793 0.000252235 0.000042708 15 1 0.000042437 0.000005887 -0.000011927 16 1 -0.000007887 -0.000019856 -0.000004178 17 1 0.000031772 0.000019443 0.000020318 18 1 0.000004911 -0.000042097 0.000007316 19 8 -0.000034811 -0.000133208 0.000246010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301720 RMS 0.000458606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502601 RMS 0.000451226 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04205 0.00163 0.00972 0.01052 0.01580 Eigenvalues --- 0.01682 0.01835 0.01922 0.02003 0.02106 Eigenvalues --- 0.02437 0.02868 0.04354 0.04419 0.04813 Eigenvalues --- 0.05421 0.06915 0.08001 0.08550 0.08622 Eigenvalues --- 0.08671 0.10269 0.10485 0.10764 0.10859 Eigenvalues --- 0.10935 0.13939 0.14918 0.15053 0.15974 Eigenvalues --- 0.18001 0.20715 0.26152 0.26479 0.26875 Eigenvalues --- 0.26919 0.27328 0.27961 0.28066 0.28114 Eigenvalues --- 0.36961 0.37763 0.38538 0.39539 0.46960 Eigenvalues --- 0.52241 0.62156 0.65943 0.74446 0.75976 Eigenvalues --- 0.78724 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D10 1 -0.71089 -0.25017 -0.24928 0.22609 -0.20855 D8 D13 D15 D16 R14 1 0.20333 -0.17319 0.16849 0.16475 0.13839 RFO step: Lambda0=2.600871067D-06 Lambda=-5.76242886D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09886820 RMS(Int)= 0.00219119 Iteration 2 RMS(Cart)= 0.00384394 RMS(Int)= 0.00043939 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00043938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66461 0.00009 0.00000 -0.00177 -0.00130 2.66332 R2 2.06045 -0.00001 0.00000 0.00005 0.00005 2.06051 R3 2.62254 0.00086 0.00000 -0.00003 0.00034 2.62288 R4 2.04938 0.00003 0.00000 0.00011 0.00011 2.04949 R5 2.63142 0.00086 0.00000 0.00297 0.00306 2.63448 R6 2.06382 -0.00012 0.00000 -0.00129 -0.00129 2.06253 R7 2.81018 -0.00010 0.00000 0.00200 0.00175 2.81193 R8 3.64487 0.00011 0.00000 -0.03815 -0.03815 3.60673 R9 2.06036 0.00029 0.00000 -0.00013 -0.00013 2.06023 R10 2.79806 0.00004 0.00000 -0.00313 -0.00328 2.79478 R11 2.80919 0.00081 0.00000 0.00231 0.00183 2.81102 R12 2.53270 0.00008 0.00000 -0.00075 -0.00075 2.53195 R13 2.53318 0.00007 0.00000 0.00210 0.00210 2.53528 R14 2.78438 -0.00038 0.00000 -0.00369 -0.00369 2.78069 R15 2.69825 0.00013 0.00000 -0.00274 -0.00274 2.69551 R16 2.04072 0.00000 0.00000 0.00019 0.00019 2.04091 R17 2.04002 0.00003 0.00000 0.00008 0.00008 2.04009 R18 2.04420 0.00000 0.00000 -0.00028 -0.00028 2.04392 R19 2.04240 -0.00001 0.00000 -0.00036 -0.00036 2.04204 A1 2.08430 0.00004 0.00000 -0.00080 -0.00063 2.08367 A2 2.08711 -0.00001 0.00000 0.00294 0.00262 2.08974 A3 2.10440 -0.00002 0.00000 -0.00222 -0.00206 2.10234 A4 2.10219 -0.00038 0.00000 -0.00171 -0.00142 2.10077 A5 2.05734 0.00083 0.00000 0.00359 0.00299 2.06033 A6 2.11120 -0.00040 0.00000 -0.00159 -0.00131 2.10989 A7 2.10931 0.00016 0.00000 0.00376 0.00420 2.11350 A8 2.10044 -0.00085 0.00000 -0.01820 -0.01926 2.08118 A9 1.65340 0.00150 0.00000 0.02199 0.02212 1.67551 A10 2.03932 0.00056 0.00000 0.00823 0.00861 2.04794 A11 1.68566 -0.00101 0.00000 -0.02498 -0.02509 1.66056 A12 1.61661 -0.00010 0.00000 0.02457 0.02485 1.64146 A13 2.10427 0.00041 0.00000 -0.00068 -0.00022 2.10405 A14 2.07903 -0.00090 0.00000 0.00383 0.00274 2.08177 A15 2.02918 0.00037 0.00000 0.00081 0.00132 2.03050 A16 2.01112 -0.00006 0.00000 -0.00022 -0.00243 2.00869 A17 2.11055 -0.00027 0.00000 -0.00517 -0.00443 2.10612 A18 2.16145 0.00033 0.00000 0.00585 0.00657 2.16802 A19 2.00444 0.00089 0.00000 0.01200 0.01011 2.01455 A20 2.12180 -0.00064 0.00000 -0.00552 -0.00465 2.11715 A21 2.15615 -0.00025 0.00000 -0.00581 -0.00493 2.15122 A22 2.26486 0.00060 0.00000 0.01847 0.01847 2.28333 A23 2.08674 0.00102 0.00000 0.01026 0.01026 2.09700 A24 2.15210 -0.00003 0.00000 -0.00057 -0.00057 2.15153 A25 2.15812 0.00005 0.00000 0.00117 0.00117 2.15929 A26 1.97292 -0.00002 0.00000 -0.00062 -0.00062 1.97230 A27 2.15326 0.00003 0.00000 0.00076 0.00076 2.15402 A28 2.15552 0.00000 0.00000 0.00021 0.00021 2.15573 A29 1.97440 -0.00003 0.00000 -0.00097 -0.00097 1.97343 D1 0.00214 0.00003 0.00000 -0.01533 -0.01536 -0.01322 D2 -2.97217 -0.00029 0.00000 -0.01706 -0.01705 -2.98922 D3 3.01430 0.00012 0.00000 -0.01616 -0.01609 2.99821 D4 0.03999 -0.00020 0.00000 -0.01789 -0.01779 0.02220 D5 -3.04149 -0.00026 0.00000 0.00088 0.00073 -3.04076 D6 0.50978 -0.00002 0.00000 -0.01025 -0.01034 0.49945 D7 -0.03085 -0.00017 0.00000 0.00015 0.00010 -0.03075 D8 -2.76276 0.00008 0.00000 -0.01098 -0.01097 -2.77373 D9 2.91619 0.00031 0.00000 -0.00414 -0.00424 2.91196 D10 -0.51175 -0.00013 0.00000 -0.02828 -0.02802 -0.53977 D11 1.16094 0.00053 0.00000 0.01092 0.01076 1.17169 D12 -0.05721 -0.00001 0.00000 -0.00587 -0.00593 -0.06314 D13 2.79803 -0.00045 0.00000 -0.03001 -0.02972 2.76831 D14 -1.81247 0.00021 0.00000 0.00920 0.00906 -1.80341 D15 0.41637 0.00038 0.00000 0.10288 0.10243 0.51880 D16 -2.73750 0.00056 0.00000 0.14268 0.14212 -2.59538 D17 -3.00045 -0.00010 0.00000 0.07918 0.07904 -2.92141 D18 0.12887 0.00009 0.00000 0.11898 0.11873 0.24760 D19 -1.27728 -0.00121 0.00000 0.06480 0.06488 -1.21241 D20 1.85204 -0.00103 0.00000 0.10459 0.10457 1.95660 D21 -1.17284 0.00055 0.00000 0.02553 0.02563 -1.14721 D22 2.98380 0.00028 0.00000 0.02180 0.02176 3.00556 D23 0.93463 -0.00017 0.00000 0.01246 0.01240 0.94703 D24 -0.57047 0.00028 0.00000 0.08611 0.08610 -0.48437 D25 2.52995 0.00023 0.00000 0.10366 0.10358 2.63352 D26 2.96357 0.00048 0.00000 0.07584 0.07586 3.03943 D27 -0.21920 0.00044 0.00000 0.09339 0.09334 -0.12586 D28 0.11367 -0.00047 0.00000 -0.12568 -0.12590 -0.01223 D29 -2.98584 -0.00042 0.00000 -0.14365 -0.14377 -3.12961 D30 -3.01525 -0.00066 0.00000 -0.16670 -0.16709 3.10084 D31 0.16843 -0.00060 0.00000 -0.18466 -0.18497 -0.01654 D32 -3.13501 -0.00013 0.00000 -0.03271 -0.03276 3.11541 D33 0.00178 -0.00011 0.00000 -0.03296 -0.03301 -0.03123 D34 -0.00678 0.00007 0.00000 0.01058 0.01063 0.00385 D35 3.13001 0.00009 0.00000 0.01033 0.01038 3.14039 D36 0.04052 -0.00003 0.00000 -0.01711 -0.01696 0.02357 D37 -3.11192 0.00000 0.00000 -0.01893 -0.01878 -3.13070 D38 3.13729 -0.00005 0.00000 0.00242 0.00227 3.13956 D39 -0.01515 -0.00002 0.00000 0.00060 0.00045 -0.01470 D40 -1.79556 0.00024 0.00000 -0.01492 -0.01492 -1.81047 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.370242 0.001800 NO RMS Displacement 0.098947 0.001200 NO Predicted change in Energy=-3.461828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977699 0.069736 -0.170210 2 6 0 2.454433 0.638173 -1.368508 3 1 0 1.746477 0.718732 0.674927 4 1 0 2.578781 1.712134 -1.454405 5 6 0 2.565028 -0.186812 -2.486857 6 1 0 2.720816 0.231619 -3.482794 7 6 0 1.661064 -1.280948 -0.127280 8 1 0 1.203780 -1.714981 0.762159 9 6 0 2.867936 -1.631303 -2.297472 10 6 0 2.369495 -2.218753 -1.024994 11 16 0 -0.072529 -1.206802 -1.691862 12 8 0 0.691055 -0.470439 -2.711643 13 6 0 2.562704 -3.501114 -0.681276 14 6 0 3.570302 -2.308493 -3.215783 15 1 0 3.835604 -3.351945 -3.112473 16 1 0 3.926049 -1.870379 -4.137303 17 1 0 2.202519 -3.927463 0.243329 18 1 0 3.082271 -4.215996 -1.301330 19 8 0 -0.573802 -2.542208 -1.685913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409366 0.000000 3 H 1.090374 2.164098 0.000000 4 H 2.169775 1.084543 2.492716 0.000000 5 C 2.403669 1.394107 3.389235 2.161514 0.000000 6 H 3.398771 2.169435 4.298053 2.515246 1.091442 7 C 1.387966 2.419319 2.156282 3.400294 2.753522 8 H 2.157193 3.411922 2.495013 4.306843 3.839844 9 C 2.865537 2.486861 3.951644 3.460194 1.488009 10 C 2.474135 2.878757 3.450609 3.959806 2.510789 11 S 2.854542 3.145477 3.552204 3.950445 2.937534 12 O 2.899332 2.478413 3.741243 3.147663 1.908598 13 C 3.654366 4.197345 4.506952 5.270288 3.774218 14 C 4.179459 3.652455 5.256240 4.500112 2.458340 15 H 4.880228 4.568379 5.939635 5.474823 3.467539 16 H 4.826794 4.015558 5.883161 4.674128 2.722269 17 H 4.024818 4.848351 4.688430 5.901603 4.645190 18 H 4.568043 4.895064 5.481011 5.951442 4.231706 19 O 3.953450 4.402928 4.646611 5.300169 4.005203 6 7 8 9 10 6 H 0.000000 7 C 3.830196 0.000000 8 H 4.910222 1.090227 0.000000 9 C 2.212941 2.507792 3.483929 0.000000 10 C 3.488342 1.478933 2.192394 1.487530 0.000000 11 S 3.616528 2.336398 2.812371 3.032046 2.726214 12 O 2.281993 2.876938 3.725463 2.501591 2.952719 13 C 4.669774 2.459472 2.668418 2.490271 1.341611 14 C 2.691670 3.773578 4.666552 1.339850 2.499910 15 H 3.771183 4.234268 4.961746 2.135701 2.791267 16 H 2.509853 4.643045 5.607105 2.135822 3.497241 17 H 5.608082 2.726640 2.482285 3.488668 2.134528 18 H 4.966963 3.465939 3.747238 2.778288 2.138549 19 O 4.666626 3.002455 3.136424 3.612383 3.033881 11 12 13 14 15 11 S 0.000000 12 O 1.471477 0.000000 13 C 3.637253 4.100055 0.000000 14 C 4.099546 3.452921 2.976798 0.000000 15 H 4.679026 4.283916 2.748316 1.081597 0.000000 16 H 4.733830 3.802305 4.057354 1.080600 1.803745 17 H 4.040149 4.792431 1.080001 4.056766 3.776188 18 H 4.377275 4.662199 1.079571 2.746248 2.143440 19 O 1.426401 2.635187 3.430228 4.423655 4.704637 16 17 18 19 16 H 0.000000 17 H 5.137323 0.000000 18 H 3.775795 1.800885 0.000000 19 O 5.168106 3.653610 4.039350 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196318 -1.290538 1.590258 2 6 0 -0.397319 -2.057911 0.567983 3 1 0 0.709647 -1.795659 2.408953 4 1 0 -0.334068 -3.140423 0.587992 5 6 0 -0.882407 -1.389996 -0.555455 6 1 0 -1.154638 -1.934693 -1.461237 7 6 0 0.257776 0.090566 1.466871 8 1 0 0.795610 0.689294 2.202299 9 6 0 -1.404755 -0.004482 -0.408224 10 6 0 -0.778860 0.793243 0.680186 11 16 0 1.623934 0.136796 -0.427921 12 8 0 0.821651 -0.823568 -1.202057 13 6 0 -1.134453 2.055048 0.965357 14 6 0 -2.391142 0.441584 -1.197695 15 1 0 -2.819917 1.431014 -1.113834 16 1 0 -2.837026 -0.147682 -1.986143 17 1 0 -0.681488 2.633863 1.756683 18 1 0 -1.892063 2.601123 0.423783 19 8 0 1.858357 1.529736 -0.626373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2904017 1.1038706 0.9391782 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 349.5839467421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997848 0.007254 -0.012539 0.063954 Ang= 7.52 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) = 0.959945795756E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964124 -0.000394071 -0.000121323 2 6 -0.000257229 0.000328581 -0.000342756 3 1 0.000000455 0.000029932 -0.000000758 4 1 0.000145790 -0.000033035 -0.000001198 5 6 -0.000913465 0.000107152 0.000431568 6 1 0.000405048 0.000123908 0.000005097 7 6 0.000337307 0.000440851 -0.001007357 8 1 -0.000198110 0.000165707 -0.000303969 9 6 0.000638612 0.000295913 0.000627412 10 6 0.000448329 -0.000947381 -0.000105902 11 16 0.000360659 0.000131982 0.001748726 12 8 0.000636680 -0.000382150 -0.000462557 13 6 -0.000228504 -0.000015102 -0.000260350 14 6 -0.000478571 -0.000212556 -0.000109407 15 1 0.000006933 0.000000364 0.000026031 16 1 0.000017385 0.000022372 0.000006506 17 1 0.000019831 -0.000006262 -0.000006540 18 1 0.000015946 0.000042882 0.000016293 19 8 0.000007028 0.000300913 -0.000139517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748726 RMS 0.000431207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002813800 RMS 0.000618618 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04837 0.00193 0.00715 0.01028 0.01647 Eigenvalues --- 0.01721 0.01774 0.01893 0.01969 0.02151 Eigenvalues --- 0.02462 0.02856 0.04333 0.04420 0.04802 Eigenvalues --- 0.05269 0.06933 0.08008 0.08551 0.08622 Eigenvalues --- 0.08706 0.10251 0.10512 0.10765 0.10859 Eigenvalues --- 0.10944 0.13945 0.15073 0.15161 0.16048 Eigenvalues --- 0.18126 0.20787 0.26173 0.26484 0.26875 Eigenvalues --- 0.26919 0.27363 0.27962 0.28065 0.28115 Eigenvalues --- 0.36893 0.37706 0.38509 0.39633 0.46937 Eigenvalues --- 0.52229 0.62207 0.65723 0.74511 0.75995 Eigenvalues --- 0.78872 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D8 1 0.70002 0.25057 0.24778 -0.23154 -0.20933 D10 D16 D15 D13 R14 1 0.20460 -0.18793 -0.16901 0.16201 -0.14273 RFO step: Lambda0=3.632590968D-05 Lambda=-1.67983998D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01331548 RMS(Int)= 0.00014503 Iteration 2 RMS(Cart)= 0.00030940 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66332 -0.00013 0.00000 0.00046 0.00045 2.66377 R2 2.06051 0.00002 0.00000 0.00010 0.00010 2.06061 R3 2.62288 -0.00016 0.00000 -0.00106 -0.00106 2.62181 R4 2.04949 -0.00002 0.00000 -0.00016 -0.00016 2.04933 R5 2.63448 -0.00065 0.00000 -0.00184 -0.00184 2.63264 R6 2.06253 0.00010 0.00000 0.00049 0.00049 2.06302 R7 2.81193 0.00016 0.00000 -0.00042 -0.00042 2.81151 R8 3.60673 -0.00113 0.00000 0.01436 0.01436 3.62109 R9 2.06023 -0.00023 0.00000 0.00044 0.00044 2.06067 R10 2.79478 -0.00003 0.00000 0.00100 0.00100 2.79577 R11 2.81102 -0.00093 0.00000 -0.00076 -0.00076 2.81026 R12 2.53195 -0.00009 0.00000 0.00020 0.00020 2.53215 R13 2.53528 -0.00011 0.00000 -0.00049 -0.00049 2.53479 R14 2.78069 0.00071 0.00000 0.00072 0.00072 2.78140 R15 2.69551 -0.00028 0.00000 -0.00014 -0.00014 2.69537 R16 2.04091 -0.00001 0.00000 0.00007 0.00007 2.04098 R17 2.04009 -0.00003 0.00000 0.00006 0.00006 2.04015 R18 2.04392 0.00000 0.00000 -0.00007 -0.00007 2.04385 R19 2.04204 0.00001 0.00000 0.00005 0.00005 2.04209 A1 2.08367 -0.00003 0.00000 0.00012 0.00013 2.08380 A2 2.08974 -0.00002 0.00000 -0.00040 -0.00042 2.08932 A3 2.10234 0.00005 0.00000 0.00058 0.00059 2.10293 A4 2.10077 0.00049 0.00000 0.00091 0.00090 2.10168 A5 2.06033 -0.00100 0.00000 -0.00082 -0.00084 2.05949 A6 2.10989 0.00045 0.00000 0.00097 0.00097 2.11086 A7 2.11350 -0.00012 0.00000 -0.00285 -0.00286 2.11065 A8 2.08118 0.00096 0.00000 0.00510 0.00510 2.08627 A9 1.67551 -0.00180 0.00000 0.00004 0.00006 1.67558 A10 2.04794 -0.00072 0.00000 -0.00151 -0.00150 2.04644 A11 1.66056 0.00145 0.00000 0.00883 0.00883 1.66939 A12 1.64146 -0.00003 0.00000 -0.01154 -0.01153 1.62993 A13 2.10405 -0.00047 0.00000 -0.00183 -0.00184 2.10221 A14 2.08177 0.00094 0.00000 0.00569 0.00568 2.08745 A15 2.03050 -0.00036 0.00000 -0.00150 -0.00150 2.02899 A16 2.00869 0.00017 0.00000 0.00142 0.00139 2.01008 A17 2.10612 0.00009 0.00000 0.00105 0.00100 2.10712 A18 2.16802 -0.00025 0.00000 -0.00206 -0.00210 2.16592 A19 2.01455 -0.00095 0.00000 -0.00271 -0.00271 2.01184 A20 2.11715 0.00067 0.00000 0.00165 0.00164 2.11879 A21 2.15122 0.00029 0.00000 0.00122 0.00121 2.15243 A22 2.28333 -0.00023 0.00000 -0.00227 -0.00227 2.28106 A23 2.09700 -0.00281 0.00000 -0.00022 -0.00022 2.09677 A24 2.15153 0.00004 0.00000 0.00044 0.00044 2.15197 A25 2.15929 -0.00004 0.00000 -0.00049 -0.00049 2.15880 A26 1.97230 0.00000 0.00000 0.00007 0.00007 1.97237 A27 2.15402 -0.00002 0.00000 -0.00004 -0.00004 2.15398 A28 2.15573 -0.00001 0.00000 -0.00016 -0.00016 2.15557 A29 1.97343 0.00002 0.00000 0.00020 0.00020 1.97363 D1 -0.01322 -0.00005 0.00000 0.00380 0.00379 -0.00943 D2 -2.98922 0.00024 0.00000 -0.00341 -0.00342 -2.99264 D3 2.99821 -0.00008 0.00000 0.00648 0.00648 3.00468 D4 0.02220 0.00021 0.00000 -0.00073 -0.00073 0.02147 D5 -3.04076 0.00024 0.00000 -0.00092 -0.00092 -3.04169 D6 0.49945 0.00001 0.00000 -0.00734 -0.00734 0.49211 D7 -0.03075 0.00020 0.00000 0.00176 0.00176 -0.02899 D8 -2.77373 -0.00002 0.00000 -0.00465 -0.00466 -2.77839 D9 2.91196 -0.00033 0.00000 0.00701 0.00700 2.91895 D10 -0.53977 0.00001 0.00000 0.00953 0.00953 -0.53024 D11 1.17169 -0.00089 0.00000 -0.00290 -0.00291 1.16879 D12 -0.06314 -0.00003 0.00000 -0.00024 -0.00024 -0.06339 D13 2.76831 0.00031 0.00000 0.00229 0.00229 2.77060 D14 -1.80341 -0.00059 0.00000 -0.01014 -0.01015 -1.81355 D15 0.51880 -0.00006 0.00000 -0.00898 -0.00899 0.50981 D16 -2.59538 -0.00051 0.00000 -0.02496 -0.02499 -2.62036 D17 -2.92141 0.00036 0.00000 -0.00685 -0.00684 -2.92825 D18 0.24760 -0.00009 0.00000 -0.02283 -0.02285 0.22476 D19 -1.21241 0.00188 0.00000 -0.00318 -0.00316 -1.21556 D20 1.95660 0.00143 0.00000 -0.01916 -0.01916 1.93745 D21 -1.14721 0.00047 0.00000 0.03282 0.03282 -1.11439 D22 3.00556 0.00064 0.00000 0.03413 0.03411 3.03967 D23 0.94703 0.00118 0.00000 0.03614 0.03616 0.98319 D24 -0.48437 -0.00019 0.00000 0.00712 0.00712 -0.47726 D25 2.63352 0.00026 0.00000 0.01439 0.01438 2.64790 D26 3.03943 -0.00036 0.00000 0.00113 0.00113 3.04056 D27 -0.12586 0.00008 0.00000 0.00840 0.00839 -0.11747 D28 -0.01223 0.00037 0.00000 0.00092 0.00092 -0.01131 D29 -3.12961 -0.00009 0.00000 -0.00651 -0.00651 -3.13612 D30 3.10084 0.00084 0.00000 0.01760 0.01759 3.11843 D31 -0.01654 0.00038 0.00000 0.01017 0.01016 -0.00638 D32 3.11541 0.00023 0.00000 0.00747 0.00746 3.12288 D33 -0.03123 0.00027 0.00000 0.01022 0.01022 -0.02102 D34 0.00385 -0.00026 0.00000 -0.01010 -0.01009 -0.00624 D35 3.14039 -0.00023 0.00000 -0.00734 -0.00734 3.13306 D36 0.02357 -0.00024 0.00000 -0.00292 -0.00293 0.02064 D37 -3.13070 -0.00020 0.00000 -0.00061 -0.00061 -3.13131 D38 3.13956 0.00022 0.00000 0.00487 0.00488 -3.13874 D39 -0.01470 0.00026 0.00000 0.00719 0.00720 -0.00750 D40 -1.81047 -0.00030 0.00000 -0.03926 -0.03926 -1.84973 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.058265 0.001800 NO RMS Displacement 0.013280 0.001200 NO Predicted change in Energy=-6.649969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967995 0.071255 -0.173131 2 6 0 2.448511 0.642078 -1.369064 3 1 0 1.726359 0.719300 0.669887 4 1 0 2.569132 1.716375 -1.454986 5 6 0 2.576034 -0.184467 -2.483237 6 1 0 2.741841 0.235279 -3.477286 7 6 0 1.664376 -1.281848 -0.130518 8 1 0 1.205148 -1.717444 0.757438 9 6 0 2.879737 -1.628606 -2.294176 10 6 0 2.378149 -2.219513 -1.025008 11 16 0 -0.069224 -1.199966 -1.682275 12 8 0 0.699700 -0.493320 -2.719466 13 6 0 2.565287 -3.503605 -0.685425 14 6 0 3.570503 -2.309737 -3.218508 15 1 0 3.829716 -3.354954 -3.117992 16 1 0 3.923978 -1.872454 -4.141325 17 1 0 2.198609 -3.932950 0.235276 18 1 0 3.088050 -4.216781 -1.304811 19 8 0 -0.594216 -2.525884 -1.655081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409607 0.000000 3 H 1.090427 2.164437 0.000000 4 H 2.170470 1.084456 2.493895 0.000000 5 C 2.402435 1.393133 3.388353 2.161145 0.000000 6 H 3.397526 2.167055 4.297037 2.512603 1.091702 7 C 1.387404 2.418751 2.156174 3.400315 2.751482 8 H 2.155768 3.411057 2.493401 4.306551 3.838140 9 C 2.866991 2.489537 3.953305 3.462602 1.487789 10 C 2.478213 2.883059 3.454581 3.963909 2.511374 11 S 2.836156 3.135318 3.527090 3.939242 2.944515 12 O 2.900197 2.484160 3.743286 3.158550 1.916200 13 C 3.660441 4.203295 4.513713 5.276403 3.774774 14 C 4.184672 3.659580 5.262656 4.508030 2.458936 15 H 4.886422 4.576324 5.947410 5.483889 3.467942 16 H 4.832230 4.023097 5.890203 4.683132 2.723144 17 H 4.031580 4.854610 4.696311 5.908396 4.645846 18 H 4.574109 4.901189 5.488036 5.957698 4.232069 19 O 3.937795 4.401815 4.617550 5.295618 4.027227 6 7 8 9 10 6 H 0.000000 7 C 3.829290 0.000000 8 H 4.909933 1.090459 0.000000 9 C 2.211974 2.505745 3.482024 0.000000 10 C 3.488831 1.479459 2.192059 1.487128 0.000000 11 S 3.630989 2.328094 2.800715 3.042125 2.731503 12 O 2.296842 2.873157 3.720594 2.494456 2.944167 13 C 4.669573 2.460847 2.668747 2.490498 1.341354 14 C 2.689006 3.771678 4.664103 1.339957 2.498257 15 H 3.768598 4.232194 4.958705 2.135745 2.788701 16 H 2.506179 4.641249 5.604815 2.135851 3.495922 17 H 5.608239 2.729020 2.483563 3.488849 2.134577 18 H 4.965918 3.466935 3.747650 2.778649 2.138066 19 O 4.698269 2.995522 3.116333 3.644435 3.053819 11 12 13 14 15 11 S 0.000000 12 O 1.471856 0.000000 13 C 3.638834 4.084061 0.000000 14 C 4.103561 3.433646 2.975279 0.000000 15 H 4.680490 4.259668 2.745589 1.081560 0.000000 16 H 4.737598 3.784133 4.055852 1.080627 1.803857 17 H 4.035996 4.775802 1.080038 4.055309 3.773460 18 H 4.383153 4.644312 1.079601 2.744415 2.140197 19 O 1.426329 2.634095 3.446540 4.453752 4.732720 16 17 18 19 16 H 0.000000 17 H 5.135872 0.000000 18 H 3.773653 1.800981 0.000000 19 O 5.198314 3.654197 4.067051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216101 -1.282633 1.586710 2 6 0 -0.393713 -2.055495 0.577847 3 1 0 0.744991 -1.783266 2.398296 4 1 0 -0.331085 -3.137872 0.602018 5 6 0 -0.903061 -1.392129 -0.536303 6 1 0 -1.195675 -1.943067 -1.432214 7 6 0 0.268983 0.097773 1.457978 8 1 0 0.817969 0.699732 2.182795 9 6 0 -1.418950 -0.004215 -0.391141 10 6 0 -0.777091 0.800043 0.682514 11 16 0 1.620184 0.122362 -0.437720 12 8 0 0.791904 -0.812353 -1.216579 13 6 0 -1.119942 2.066991 0.959147 14 6 0 -2.402298 0.446924 -1.181700 15 1 0 -2.821193 1.440952 -1.102910 16 1 0 -2.856816 -0.143519 -1.964352 17 1 0 -0.651742 2.651550 1.737325 18 1 0 -1.883360 2.611293 0.423922 19 8 0 1.887320 1.510211 -0.629881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950905 1.1008377 0.9367556 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 349.5365451217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001717 -0.004109 0.002708 Ang= 0.60 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) = 0.953786541930E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204108 -0.000247512 0.000134602 2 6 0.000234079 0.000097542 -0.000234870 3 1 -0.000019260 0.000009305 -0.000001956 4 1 -0.000051993 0.000008389 -0.000032241 5 6 -0.000085784 -0.000104227 0.000170654 6 1 -0.000030762 -0.000062974 -0.000028337 7 6 0.000058356 0.000083844 -0.000166456 8 1 -0.000049944 0.000025701 -0.000081232 9 6 0.000036268 -0.000000345 0.000092306 10 6 -0.000030270 0.000085715 -0.000009946 11 16 0.000234111 -0.000080383 0.000010263 12 8 -0.000144914 0.000131368 0.000163464 13 6 -0.000032934 -0.000042361 0.000013012 14 6 0.000024205 0.000027989 -0.000038211 15 1 0.000003250 -0.000000849 -0.000006421 16 1 0.000005098 -0.000002507 0.000004352 17 1 0.000006675 0.000004617 -0.000000866 18 1 -0.000002597 -0.000005630 0.000002206 19 8 0.000050525 0.000072318 0.000009678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247512 RMS 0.000094057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729648 RMS 0.000120641 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04974 0.00203 0.00957 0.01183 0.01643 Eigenvalues --- 0.01688 0.01733 0.01889 0.01974 0.02148 Eigenvalues --- 0.02470 0.02860 0.04346 0.04421 0.04883 Eigenvalues --- 0.05288 0.06929 0.08005 0.08553 0.08624 Eigenvalues --- 0.08809 0.10264 0.10528 0.10767 0.10862 Eigenvalues --- 0.10952 0.14033 0.15075 0.15310 0.16144 Eigenvalues --- 0.18280 0.21135 0.26176 0.26489 0.26875 Eigenvalues --- 0.26919 0.27381 0.27962 0.28069 0.28121 Eigenvalues --- 0.36904 0.37713 0.38535 0.39682 0.46997 Eigenvalues --- 0.52232 0.62245 0.65861 0.74703 0.76071 Eigenvalues --- 0.79343 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D8 1 -0.69438 -0.25522 -0.24403 0.24222 0.21666 D10 D16 D15 D13 R14 1 -0.20017 0.18107 0.17083 -0.15138 0.14200 RFO step: Lambda0=6.453349140D-07 Lambda=-6.89847542D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00387226 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66377 0.00014 0.00000 0.00113 0.00113 2.66490 R2 2.06061 0.00001 0.00000 -0.00001 -0.00001 2.06060 R3 2.62181 -0.00015 0.00000 -0.00038 -0.00038 2.62143 R4 2.04933 0.00001 0.00000 -0.00004 -0.00004 2.04929 R5 2.63264 -0.00017 0.00000 -0.00072 -0.00072 2.63192 R6 2.06302 0.00000 0.00000 0.00002 0.00002 2.06304 R7 2.81151 -0.00005 0.00000 -0.00028 -0.00028 2.81123 R8 3.62109 -0.00018 0.00000 0.00505 0.00505 3.62614 R9 2.06067 -0.00006 0.00000 -0.00003 -0.00003 2.06064 R10 2.79577 -0.00010 0.00000 -0.00011 -0.00011 2.79566 R11 2.81026 -0.00011 0.00000 -0.00039 -0.00039 2.80988 R12 2.53215 0.00003 0.00000 0.00007 0.00007 2.53222 R13 2.53479 0.00004 0.00000 0.00008 0.00008 2.53487 R14 2.78140 -0.00013 0.00000 -0.00087 -0.00087 2.78053 R15 2.69537 -0.00009 0.00000 -0.00007 -0.00007 2.69530 R16 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A1 2.08380 0.00001 0.00000 -0.00032 -0.00032 2.08347 A2 2.08932 -0.00003 0.00000 -0.00002 -0.00002 2.08930 A3 2.10293 0.00001 0.00000 0.00025 0.00025 2.10318 A4 2.10168 0.00008 0.00000 0.00010 0.00009 2.10177 A5 2.05949 -0.00016 0.00000 -0.00099 -0.00099 2.05850 A6 2.11086 0.00006 0.00000 0.00037 0.00036 2.11123 A7 2.11065 -0.00003 0.00000 0.00092 0.00092 2.11157 A8 2.08627 0.00017 0.00000 0.00028 0.00028 2.08655 A9 1.67558 -0.00028 0.00000 -0.00277 -0.00277 1.67281 A10 2.04644 -0.00011 0.00000 -0.00074 -0.00074 2.04570 A11 1.66939 0.00022 0.00000 -0.00187 -0.00187 1.66752 A12 1.62993 -0.00002 0.00000 0.00320 0.00320 1.63313 A13 2.10221 -0.00006 0.00000 -0.00029 -0.00029 2.10192 A14 2.08745 0.00012 0.00000 0.00067 0.00067 2.08812 A15 2.02899 -0.00004 0.00000 -0.00011 -0.00011 2.02888 A16 2.01008 -0.00005 0.00000 0.00004 0.00004 2.01012 A17 2.10712 -0.00004 0.00000 -0.00050 -0.00050 2.10662 A18 2.16592 0.00009 0.00000 0.00045 0.00045 2.16638 A19 2.01184 -0.00006 0.00000 -0.00053 -0.00053 2.01131 A20 2.11879 0.00000 0.00000 0.00011 0.00011 2.11890 A21 2.15243 0.00006 0.00000 0.00044 0.00044 2.15287 A22 2.28106 0.00001 0.00000 0.00011 0.00011 2.28116 A23 2.09677 -0.00073 0.00000 -0.00203 -0.00203 2.09475 A24 2.15197 -0.00001 0.00000 -0.00005 -0.00005 2.15192 A25 2.15880 0.00001 0.00000 0.00004 0.00004 2.15884 A26 1.97237 0.00000 0.00000 0.00001 0.00001 1.97239 A27 2.15398 0.00001 0.00000 0.00003 0.00003 2.15401 A28 2.15557 0.00000 0.00000 0.00005 0.00005 2.15562 A29 1.97363 -0.00001 0.00000 -0.00008 -0.00008 1.97355 D1 -0.00943 -0.00005 0.00000 -0.00337 -0.00337 -0.01280 D2 -2.99264 0.00007 0.00000 0.00034 0.00034 -2.99230 D3 3.00468 -0.00009 0.00000 -0.00413 -0.00413 3.00056 D4 0.02147 0.00003 0.00000 -0.00041 -0.00042 0.02106 D5 -3.04169 0.00005 0.00000 0.00080 0.00080 -3.04088 D6 0.49211 0.00002 0.00000 0.00004 0.00004 0.49215 D7 -0.02899 0.00001 0.00000 0.00000 0.00000 -0.02900 D8 -2.77839 -0.00002 0.00000 -0.00077 -0.00077 -2.77915 D9 2.91895 -0.00012 0.00000 -0.00278 -0.00278 2.91618 D10 -0.53024 -0.00004 0.00000 -0.00117 -0.00117 -0.53142 D11 1.16879 -0.00020 0.00000 0.00099 0.00099 1.16977 D12 -0.06339 -0.00001 0.00000 0.00098 0.00098 -0.06240 D13 2.77060 0.00007 0.00000 0.00259 0.00259 2.77319 D14 -1.81355 -0.00008 0.00000 0.00475 0.00475 -1.80881 D15 0.50981 0.00003 0.00000 0.00339 0.00339 0.51320 D16 -2.62036 -0.00003 0.00000 0.00420 0.00420 -2.61617 D17 -2.92825 0.00011 0.00000 0.00522 0.00522 -2.92304 D18 0.22476 0.00005 0.00000 0.00603 0.00603 0.23078 D19 -1.21556 0.00033 0.00000 0.00469 0.00469 -1.21087 D20 1.93745 0.00027 0.00000 0.00550 0.00550 1.94294 D21 -1.11439 -0.00010 0.00000 -0.00622 -0.00622 -1.12061 D22 3.03967 -0.00005 0.00000 -0.00631 -0.00632 3.03335 D23 0.98319 0.00004 0.00000 -0.00580 -0.00580 0.97739 D24 -0.47726 -0.00006 0.00000 0.00203 0.00203 -0.47523 D25 2.64790 0.00001 0.00000 0.00341 0.00341 2.65131 D26 3.04056 -0.00009 0.00000 0.00135 0.00135 3.04191 D27 -0.11747 -0.00001 0.00000 0.00273 0.00273 -0.11474 D28 -0.01131 0.00006 0.00000 -0.00342 -0.00341 -0.01473 D29 -3.13612 -0.00002 0.00000 -0.00482 -0.00482 -3.14094 D30 3.11843 0.00012 0.00000 -0.00426 -0.00426 3.11417 D31 -0.00638 0.00005 0.00000 -0.00567 -0.00567 -0.01204 D32 3.12288 0.00003 0.00000 -0.00074 -0.00074 3.12214 D33 -0.02102 0.00004 0.00000 -0.00048 -0.00048 -0.02150 D34 -0.00624 -0.00003 0.00000 0.00015 0.00015 -0.00609 D35 3.13306 -0.00003 0.00000 0.00041 0.00041 3.13346 D36 0.02064 -0.00005 0.00000 -0.00117 -0.00118 0.01946 D37 -3.13131 -0.00004 0.00000 -0.00113 -0.00113 -3.13244 D38 -3.13874 0.00003 0.00000 0.00031 0.00031 -3.13843 D39 -0.00750 0.00004 0.00000 0.00036 0.00036 -0.00715 D40 -1.84973 0.00005 0.00000 0.00362 0.00362 -1.84611 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.011916 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-3.126627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969420 0.071394 -0.173922 2 6 0 2.449158 0.642343 -1.370814 3 1 0 1.728051 0.719847 0.668855 4 1 0 2.566277 1.716882 -1.458287 5 6 0 2.575541 -0.185222 -2.483883 6 1 0 2.737886 0.232597 -3.479327 7 6 0 1.665688 -1.281467 -0.131018 8 1 0 1.206508 -1.716541 0.757201 9 6 0 2.880776 -1.628776 -2.293994 10 6 0 2.378016 -2.219982 -1.025668 11 16 0 -0.068533 -1.200512 -1.677503 12 8 0 0.695220 -0.490053 -2.715254 13 6 0 2.561378 -3.505019 -0.687445 14 6 0 3.574752 -2.308484 -3.217019 15 1 0 3.836021 -3.353142 -3.116007 16 1 0 3.929249 -1.870469 -4.139092 17 1 0 2.193354 -3.934233 0.232782 18 1 0 3.082128 -4.219072 -1.307517 19 8 0 -0.591208 -2.527334 -1.651777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410206 0.000000 3 H 1.090424 2.164775 0.000000 4 H 2.171051 1.084437 2.494281 0.000000 5 C 2.401907 1.392752 3.387794 2.161002 0.000000 6 H 3.397386 2.167276 4.297045 2.513395 1.091713 7 C 1.387201 2.419083 2.156141 3.400412 2.750556 8 H 2.155396 3.411298 2.493150 4.306478 3.837162 9 C 2.866331 2.489284 3.952629 3.462765 1.487641 10 C 2.478472 2.883936 3.454918 3.965034 2.511106 11 S 2.834035 3.135114 3.524328 3.937190 2.944858 12 O 2.897788 2.483171 3.739357 3.154581 1.918870 13 C 3.661263 4.204782 4.514806 5.278491 3.774711 14 C 4.183462 3.658254 5.261285 4.507076 2.458487 15 H 4.885439 4.575258 5.946256 5.483195 3.467580 16 H 4.830563 4.020977 5.888240 4.681185 2.722554 17 H 4.032443 4.856130 4.697566 5.910489 4.645580 18 H 4.575069 4.902858 5.489307 5.960234 4.232306 19 O 3.936274 4.401092 4.616110 5.293441 4.025691 6 7 8 9 10 6 H 0.000000 7 C 3.827946 0.000000 8 H 4.908404 1.090444 0.000000 9 C 2.211367 2.505100 3.481474 0.000000 10 C 3.487849 1.479399 2.191918 1.486923 0.000000 11 S 3.629926 2.325015 2.796391 3.043336 2.729434 12 O 2.297502 2.871658 3.718014 2.500161 2.946041 13 C 4.668569 2.460905 2.668581 2.490643 1.341393 14 C 2.688168 3.771299 4.664054 1.339994 2.498405 15 H 3.767682 4.232298 4.959288 2.135799 2.789148 16 H 2.505499 4.640613 5.604524 2.135907 3.495982 17 H 5.607026 2.729093 2.483352 3.488879 2.134585 18 H 4.965141 3.466984 3.747489 2.779085 2.138124 19 O 4.694680 2.993070 3.113252 3.643421 3.050044 11 12 13 14 15 11 S 0.000000 12 O 1.471393 0.000000 13 C 3.634198 4.084675 0.000000 14 C 4.107462 3.442407 2.976133 0.000000 15 H 4.684939 4.268784 2.746943 1.081561 0.000000 16 H 4.742418 3.793654 4.056685 1.080622 1.803805 17 H 4.029709 4.774693 1.080038 4.056161 3.774971 18 H 4.378957 4.645927 1.079603 2.745765 2.142155 19 O 1.426292 2.633703 3.438691 4.455682 4.735640 16 17 18 19 16 H 0.000000 17 H 5.136704 0.000000 18 H 3.775098 1.800992 0.000000 19 O 5.201225 3.644820 4.058804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216797 -1.281677 1.586020 2 6 0 -0.395585 -2.055084 0.578294 3 1 0 0.746761 -1.782467 2.396805 4 1 0 -0.330999 -3.137353 0.601211 5 6 0 -0.905609 -1.391073 -0.534686 6 1 0 -1.198185 -1.940384 -1.431621 7 6 0 0.271094 0.098343 1.455935 8 1 0 0.822485 0.700009 2.179146 9 6 0 -1.420850 -0.003168 -0.388665 10 6 0 -0.774788 0.801948 0.681537 11 16 0 1.619552 0.121011 -0.437960 12 8 0 0.794026 -0.816624 -1.215356 13 6 0 -1.112474 2.070946 0.955304 14 6 0 -2.408052 0.446413 -1.175361 15 1 0 -2.827456 1.440158 -1.095705 16 1 0 -2.865678 -0.145187 -1.955317 17 1 0 -0.640658 2.655879 1.731014 18 1 0 -1.874897 2.616597 0.420029 19 8 0 1.885047 1.508708 -0.633203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960287 1.1016802 0.9361358 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 349.5551013132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000517 -0.000734 0.000452 Ang= 0.12 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) = 0.953585733424E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046781 0.000115736 -0.000077514 2 6 -0.000070770 -0.000074996 0.000080137 3 1 -0.000008745 0.000000668 -0.000007463 4 1 0.000041591 -0.000006014 0.000023837 5 6 0.000027243 0.000060215 -0.000050721 6 1 0.000023700 0.000013632 0.000007269 7 6 0.000104120 -0.000000210 0.000094431 8 1 -0.000021118 -0.000013353 0.000012641 9 6 -0.000021605 -0.000001401 -0.000041178 10 6 -0.000024508 -0.000041118 -0.000026785 11 16 -0.000168549 0.000003837 -0.000051158 12 8 0.000066230 -0.000040557 0.000023173 13 6 0.000019245 0.000024253 0.000001556 14 6 -0.000005670 -0.000007169 0.000011933 15 1 0.000003902 0.000002434 0.000003778 16 1 -0.000003906 0.000000246 -0.000002728 17 1 -0.000000520 -0.000001577 0.000001160 18 1 0.000000406 0.000001707 -0.000001044 19 8 -0.000007827 -0.000036332 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168549 RMS 0.000044881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474230 RMS 0.000063918 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05217 0.00030 0.01074 0.01158 0.01639 Eigenvalues --- 0.01721 0.01780 0.01880 0.01971 0.02150 Eigenvalues --- 0.02481 0.02886 0.04353 0.04422 0.04999 Eigenvalues --- 0.05391 0.07002 0.08035 0.08554 0.08625 Eigenvalues --- 0.08847 0.10271 0.10529 0.10767 0.10862 Eigenvalues --- 0.10954 0.14056 0.15078 0.15348 0.16170 Eigenvalues --- 0.18355 0.21497 0.26179 0.26496 0.26875 Eigenvalues --- 0.26919 0.27387 0.27962 0.28072 0.28125 Eigenvalues --- 0.36902 0.37704 0.38540 0.39714 0.47089 Eigenvalues --- 0.52254 0.62257 0.66133 0.74844 0.76161 Eigenvalues --- 0.79827 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D8 1 -0.69768 -0.26818 -0.25883 0.23910 0.21510 D10 D13 D16 D15 R14 1 -0.19167 -0.15866 0.15303 0.14665 0.14252 RFO step: Lambda0=2.912323962D-07 Lambda=-1.24134876D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097313 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66490 -0.00010 0.00000 -0.00048 -0.00048 2.66442 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62143 0.00003 0.00000 0.00013 0.00013 2.62156 R4 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04928 R5 2.63192 0.00003 0.00000 0.00031 0.00031 2.63223 R6 2.06304 0.00000 0.00000 0.00000 0.00000 2.06303 R7 2.81123 0.00000 0.00000 0.00016 0.00016 2.81139 R8 3.62614 0.00012 0.00000 -0.00321 -0.00321 3.62293 R9 2.06064 0.00002 0.00000 0.00001 0.00001 2.06065 R10 2.79566 0.00004 0.00000 -0.00001 -0.00001 2.79565 R11 2.80988 0.00002 0.00000 0.00011 0.00011 2.80998 R12 2.53222 -0.00001 0.00000 -0.00005 -0.00005 2.53217 R13 2.53487 -0.00002 0.00000 -0.00002 -0.00002 2.53484 R14 2.78053 0.00007 0.00000 0.00032 0.00032 2.78085 R15 2.69530 0.00004 0.00000 0.00002 0.00002 2.69533 R16 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A1 2.08347 0.00000 0.00000 0.00011 0.00011 2.08358 A2 2.08930 -0.00001 0.00000 0.00004 0.00004 2.08934 A3 2.10318 0.00001 0.00000 -0.00010 -0.00010 2.10308 A4 2.10177 -0.00004 0.00000 0.00001 0.00001 2.10178 A5 2.05850 0.00007 0.00000 0.00017 0.00017 2.05867 A6 2.11123 -0.00002 0.00000 -0.00006 -0.00006 2.11117 A7 2.11157 0.00000 0.00000 -0.00008 -0.00008 2.11149 A8 2.08655 -0.00004 0.00000 -0.00052 -0.00052 2.08603 A9 1.67281 0.00013 0.00000 0.00087 0.00087 1.67368 A10 2.04570 0.00003 0.00000 0.00017 0.00017 2.04588 A11 1.66752 -0.00008 0.00000 0.00068 0.00068 1.66820 A12 1.63313 0.00000 0.00000 -0.00014 -0.00014 1.63300 A13 2.10192 0.00002 0.00000 0.00016 0.00016 2.10208 A14 2.08812 -0.00002 0.00000 0.00011 0.00011 2.08823 A15 2.02888 0.00001 0.00000 0.00010 0.00010 2.02899 A16 2.01012 0.00000 0.00000 -0.00010 -0.00010 2.01001 A17 2.10662 0.00002 0.00000 0.00009 0.00009 2.10671 A18 2.16638 -0.00002 0.00000 0.00000 0.00000 2.16638 A19 2.01131 0.00001 0.00000 0.00012 0.00012 2.01143 A20 2.11890 0.00000 0.00000 0.00001 0.00001 2.11892 A21 2.15287 -0.00001 0.00000 -0.00014 -0.00014 2.15273 A22 2.28116 -0.00001 0.00000 -0.00001 -0.00001 2.28115 A23 2.09475 0.00047 0.00000 0.00187 0.00187 2.09662 A24 2.15192 0.00000 0.00000 0.00002 0.00002 2.15194 A25 2.15884 0.00000 0.00000 -0.00001 -0.00001 2.15882 A26 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A27 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A28 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A29 1.97355 0.00000 0.00000 0.00001 0.00001 1.97356 D1 -0.01280 0.00003 0.00000 0.00154 0.00154 -0.01125 D2 -2.99230 -0.00001 0.00000 0.00071 0.00071 -2.99159 D3 3.00056 0.00005 0.00000 0.00196 0.00196 3.00252 D4 0.02106 0.00001 0.00000 0.00113 0.00113 0.02219 D5 -3.04088 0.00000 0.00000 0.00005 0.00005 -3.04083 D6 0.49215 -0.00003 0.00000 -0.00105 -0.00105 0.49110 D7 -0.02900 0.00001 0.00000 0.00049 0.00049 -0.02851 D8 -2.77915 -0.00001 0.00000 -0.00061 -0.00061 -2.77976 D9 2.91618 0.00004 0.00000 0.00028 0.00028 2.91646 D10 -0.53142 0.00000 0.00000 -0.00130 -0.00130 -0.53272 D11 1.16977 0.00006 0.00000 -0.00105 -0.00105 1.16872 D12 -0.06240 0.00001 0.00000 -0.00056 -0.00056 -0.06296 D13 2.77319 -0.00004 0.00000 -0.00215 -0.00215 2.77104 D14 -1.80881 0.00002 0.00000 -0.00189 -0.00189 -1.81070 D15 0.51320 -0.00001 0.00000 0.00140 0.00139 0.51460 D16 -2.61617 0.00002 0.00000 0.00220 0.00220 -2.61396 D17 -2.92304 -0.00005 0.00000 -0.00017 -0.00017 -2.92321 D18 0.23078 -0.00002 0.00000 0.00064 0.00064 0.23142 D19 -1.21087 -0.00015 0.00000 0.00055 0.00055 -1.21033 D20 1.94294 -0.00012 0.00000 0.00135 0.00135 1.94430 D21 -1.12061 0.00000 0.00000 0.00073 0.00073 -1.11988 D22 3.03335 -0.00001 0.00000 0.00053 0.00053 3.03389 D23 0.97739 -0.00003 0.00000 0.00030 0.00030 0.97769 D24 -0.47523 0.00003 0.00000 0.00119 0.00120 -0.47403 D25 2.65131 0.00000 0.00000 0.00073 0.00073 2.65204 D26 3.04191 0.00001 0.00000 0.00013 0.00013 3.04204 D27 -0.11474 -0.00002 0.00000 -0.00033 -0.00033 -0.11507 D28 -0.01473 -0.00003 0.00000 -0.00138 -0.00138 -0.01611 D29 -3.14094 0.00001 0.00000 -0.00090 -0.00090 3.14134 D30 3.11417 -0.00006 0.00000 -0.00222 -0.00222 3.11195 D31 -0.01204 -0.00002 0.00000 -0.00174 -0.00174 -0.01379 D32 3.12214 -0.00002 0.00000 -0.00075 -0.00075 3.12139 D33 -0.02150 -0.00002 0.00000 -0.00077 -0.00077 -0.02227 D34 -0.00609 0.00001 0.00000 0.00013 0.00013 -0.00595 D35 3.13346 0.00001 0.00000 0.00011 0.00011 3.13358 D36 0.01946 0.00002 0.00000 0.00012 0.00012 0.01958 D37 -3.13244 0.00002 0.00000 0.00001 0.00001 -3.13243 D38 -3.13843 -0.00002 0.00000 -0.00038 -0.00038 -3.13882 D39 -0.00715 -0.00002 0.00000 -0.00050 -0.00050 -0.00764 D40 -1.84611 0.00001 0.00000 0.00086 0.00086 -1.84525 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003377 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-4.750648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969768 0.071717 -0.174012 2 6 0 2.449149 0.642236 -1.370951 3 1 0 1.728745 0.720290 0.668772 4 1 0 2.567788 1.716623 -1.458194 5 6 0 2.574313 -0.185295 -2.484392 6 1 0 2.736666 0.232675 -3.479768 7 6 0 1.666252 -1.281244 -0.130542 8 1 0 1.207234 -1.716199 0.757823 9 6 0 2.880268 -1.628751 -2.294253 10 6 0 2.377572 -2.219919 -1.025820 11 16 0 -0.069631 -1.201098 -1.677639 12 8 0 0.695732 -0.490991 -2.714685 13 6 0 2.560692 -3.505058 -0.687900 14 6 0 3.575473 -2.308100 -3.216582 15 1 0 3.837808 -3.352427 -3.114957 16 1 0 3.929987 -1.870114 -4.138660 17 1 0 2.193092 -3.934298 0.232482 18 1 0 3.080729 -4.219215 -1.308452 19 8 0 -0.591955 -2.528073 -1.651956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409950 0.000000 3 H 1.090423 2.164612 0.000000 4 H 2.170821 1.084433 2.494124 0.000000 5 C 2.401954 1.392918 3.387847 2.161114 0.000000 6 H 3.397361 2.167375 4.296982 2.513440 1.091711 7 C 1.387269 2.418949 2.156141 3.400387 2.750688 8 H 2.155556 3.411194 2.493267 4.306519 3.837255 9 C 2.866361 2.489122 3.952659 3.462392 1.487725 10 C 2.478604 2.883777 3.455061 3.964782 2.511142 11 S 2.835507 3.136270 3.525838 3.939192 2.945020 12 O 2.897383 2.482800 3.739264 3.155459 1.917173 13 C 3.661502 4.204646 4.515114 5.278196 3.774705 14 C 4.183187 3.657792 5.260943 4.506190 2.458603 15 H 4.885028 4.574633 5.945736 5.482069 3.467674 16 H 4.830279 4.020571 5.887874 4.680295 2.722696 17 H 4.032775 4.856050 4.697995 5.910304 4.645617 18 H 4.575291 4.902703 5.489624 5.959840 4.232234 19 O 3.937722 4.402060 4.617715 5.295183 4.025768 6 7 8 9 10 6 H 0.000000 7 C 3.828192 0.000000 8 H 4.908610 1.090447 0.000000 9 C 2.211554 2.505243 3.481646 0.000000 10 C 3.487984 1.479395 2.191986 1.486980 0.000000 11 S 3.630245 2.326634 2.797711 3.043848 2.729774 12 O 2.296619 2.871272 3.717671 2.498691 2.944494 13 C 4.668634 2.460898 2.668704 2.490588 1.341381 14 C 2.688569 3.771366 4.664204 1.339968 2.498436 15 H 3.768098 4.232280 4.959394 2.135766 2.789150 16 H 2.505968 4.640719 5.604696 2.135884 3.496016 17 H 5.607133 2.729110 2.483518 3.488862 2.134585 18 H 4.965110 3.466971 3.747607 2.778938 2.138105 19 O 4.694928 2.994793 3.115005 3.643853 3.050425 11 12 13 14 15 11 S 0.000000 12 O 1.471563 0.000000 13 C 3.634063 4.082956 0.000000 14 C 4.108599 3.441902 2.976024 0.000000 15 H 4.686383 4.268568 2.746803 1.081558 0.000000 16 H 4.743538 3.793427 4.056569 1.080619 1.803806 17 H 4.029748 4.773285 1.080038 4.056050 3.774787 18 H 4.378367 4.643851 1.079603 2.745559 2.141951 19 O 1.426305 2.633863 3.438472 4.456893 4.737376 16 17 18 19 16 H 0.000000 17 H 5.136589 0.000000 18 H 3.774863 1.800987 0.000000 19 O 5.202361 3.644869 4.057901 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213134 -1.283796 1.585349 2 6 0 -0.400405 -2.054745 0.576802 3 1 0 0.741511 -1.786431 2.396026 4 1 0 -0.339588 -3.137231 0.599580 5 6 0 -0.907630 -1.388786 -0.536501 6 1 0 -1.201133 -1.937016 -1.433793 7 6 0 0.270322 0.096319 1.456782 8 1 0 0.822724 0.696194 2.180714 9 6 0 -1.420546 -0.000057 -0.389272 10 6 0 -0.773050 0.802928 0.681742 11 16 0 1.620611 0.118331 -0.437805 12 8 0 0.791805 -0.816845 -1.214994 13 6 0 -1.107928 2.072570 0.955909 14 6 0 -2.407553 0.451695 -1.174927 15 1 0 -2.825674 1.445863 -1.093850 16 1 0 -2.866280 -0.138378 -1.955389 17 1 0 -0.635425 2.655951 1.732369 18 1 0 -1.868482 2.620372 0.420172 19 8 0 1.888760 1.505672 -0.632037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960789 1.1014490 0.9359472 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 349.5512127874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000356 0.000117 0.001032 Ang= -0.13 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) = 0.953557216906E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001275 -0.000027860 0.000019906 2 6 -0.000020367 0.000034888 -0.000008375 3 1 -0.000002283 0.000000115 0.000000247 4 1 0.000004497 0.000001358 -0.000000659 5 6 -0.000019572 -0.000031433 -0.000004674 6 1 0.000007377 0.000002666 0.000002334 7 6 -0.000051836 -0.000016694 -0.000026952 8 1 0.000005133 0.000003853 -0.000006931 9 6 0.000012695 -0.000001826 0.000009604 10 6 0.000007543 0.000019600 0.000012523 11 16 0.000064005 -0.000005491 0.000035769 12 8 -0.000003500 0.000020867 -0.000032656 13 6 0.000006894 -0.000005772 0.000001667 14 6 -0.000015843 -0.000005406 -0.000008207 15 1 -0.000002198 -0.000000829 -0.000001111 16 1 0.000000561 -0.000000090 0.000000397 17 1 -0.000000283 0.000000238 -0.000000575 18 1 -0.000000529 -0.000000086 0.000000566 19 8 0.000006431 0.000011902 0.000007126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064005 RMS 0.000017062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238430 RMS 0.000030552 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05773 0.00170 0.00992 0.01181 0.01620 Eigenvalues --- 0.01712 0.01789 0.01884 0.01958 0.02145 Eigenvalues --- 0.02479 0.02903 0.04352 0.04422 0.05019 Eigenvalues --- 0.05492 0.07065 0.08079 0.08554 0.08627 Eigenvalues --- 0.08864 0.10277 0.10532 0.10767 0.10863 Eigenvalues --- 0.10957 0.14073 0.15079 0.15384 0.16188 Eigenvalues --- 0.18419 0.21793 0.26181 0.26502 0.26875 Eigenvalues --- 0.26919 0.27393 0.27962 0.28075 0.28129 Eigenvalues --- 0.36930 0.37711 0.38572 0.39765 0.47212 Eigenvalues --- 0.52280 0.62265 0.66388 0.74948 0.76242 Eigenvalues --- 0.80389 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D10 1 -0.71369 -0.23005 -0.22232 0.21301 -0.20387 D16 D8 D13 D15 R14 1 0.19800 0.19350 -0.18537 0.17161 0.14223 RFO step: Lambda0=8.248191033D-08 Lambda=-4.54836980D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281013 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66442 0.00003 0.00000 0.00006 0.00006 2.66448 R2 2.06060 0.00000 0.00000 -0.00001 -0.00001 2.06059 R3 2.62156 0.00000 0.00000 0.00001 0.00001 2.62156 R4 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R5 2.63223 0.00001 0.00000 -0.00006 -0.00006 2.63218 R6 2.06303 0.00000 0.00000 0.00002 0.00002 2.06305 R7 2.81139 0.00000 0.00000 -0.00004 -0.00004 2.81135 R8 3.62293 -0.00007 0.00000 0.00081 0.00081 3.62374 R9 2.06065 -0.00001 0.00000 0.00000 0.00000 2.06064 R10 2.79565 -0.00001 0.00000 0.00005 0.00005 2.79570 R11 2.80998 -0.00001 0.00000 -0.00001 -0.00001 2.80998 R12 2.53217 0.00000 0.00000 0.00002 0.00002 2.53219 R13 2.53484 0.00001 0.00000 -0.00002 -0.00002 2.53482 R14 2.78085 -0.00001 0.00000 0.00001 0.00001 2.78086 R15 2.69533 -0.00001 0.00000 0.00004 0.00004 2.69536 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R19 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A1 2.08358 0.00000 0.00000 0.00002 0.00002 2.08361 A2 2.08934 0.00001 0.00000 -0.00009 -0.00009 2.08925 A3 2.10308 -0.00001 0.00000 0.00006 0.00006 2.10314 A4 2.10178 0.00001 0.00000 0.00000 0.00000 2.10178 A5 2.05867 -0.00003 0.00000 0.00004 0.00004 2.05871 A6 2.11117 0.00001 0.00000 -0.00004 -0.00004 2.11112 A7 2.11149 0.00000 0.00000 -0.00016 -0.00016 2.11133 A8 2.08603 0.00001 0.00000 0.00045 0.00045 2.08648 A9 1.67368 -0.00005 0.00000 -0.00024 -0.00023 1.67344 A10 2.04588 -0.00001 0.00000 -0.00010 -0.00010 2.04577 A11 1.66820 0.00005 0.00000 0.00027 0.00027 1.66847 A12 1.63300 -0.00001 0.00000 -0.00066 -0.00066 1.63234 A13 2.10208 0.00000 0.00000 0.00003 0.00003 2.10211 A14 2.08823 0.00000 0.00000 -0.00030 -0.00031 2.08792 A15 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02897 A16 2.01001 0.00000 0.00000 0.00003 0.00003 2.01004 A17 2.10671 0.00000 0.00000 0.00006 0.00006 2.10677 A18 2.16638 0.00000 0.00000 -0.00007 -0.00007 2.16631 A19 2.01143 0.00000 0.00000 -0.00003 -0.00003 2.01140 A20 2.11892 0.00000 0.00000 -0.00003 -0.00003 2.11889 A21 2.15273 0.00000 0.00000 0.00005 0.00006 2.15278 A22 2.28115 0.00002 0.00000 -0.00020 -0.00020 2.28095 A23 2.09662 -0.00024 0.00000 -0.00060 -0.00060 2.09602 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15882 A26 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A27 2.15400 0.00000 0.00000 -0.00001 -0.00001 2.15400 A28 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A29 1.97356 0.00000 0.00000 0.00002 0.00002 1.97357 D1 -0.01125 0.00000 0.00000 0.00019 0.00018 -0.01107 D2 -2.99159 0.00000 0.00000 0.00027 0.00027 -2.99131 D3 3.00252 -0.00001 0.00000 0.00012 0.00012 3.00264 D4 0.02219 -0.00001 0.00000 0.00021 0.00021 0.02239 D5 -3.04083 0.00000 0.00000 -0.00012 -0.00012 -3.04095 D6 0.49110 0.00001 0.00000 0.00073 0.00073 0.49183 D7 -0.02851 -0.00001 0.00000 -0.00019 -0.00019 -0.02870 D8 -2.77976 0.00000 0.00000 0.00065 0.00065 -2.77911 D9 2.91646 -0.00001 0.00000 0.00009 0.00009 2.91655 D10 -0.53272 0.00001 0.00000 0.00077 0.00077 -0.53195 D11 1.16872 -0.00004 0.00000 -0.00005 -0.00005 1.16868 D12 -0.06296 -0.00001 0.00000 0.00017 0.00017 -0.06279 D13 2.77104 0.00001 0.00000 0.00086 0.00086 2.77190 D14 -1.81070 -0.00003 0.00000 0.00004 0.00004 -1.81066 D15 0.51460 -0.00001 0.00000 -0.00279 -0.00279 0.51180 D16 -2.61396 -0.00002 0.00000 -0.00390 -0.00390 -2.61786 D17 -2.92321 0.00001 0.00000 -0.00215 -0.00215 -2.92536 D18 0.23142 0.00000 0.00000 -0.00325 -0.00325 0.22817 D19 -1.21033 0.00006 0.00000 -0.00221 -0.00221 -1.21254 D20 1.94430 0.00004 0.00000 -0.00331 -0.00331 1.94099 D21 -1.11988 0.00001 0.00000 -0.00059 -0.00059 -1.12047 D22 3.03389 0.00001 0.00000 -0.00043 -0.00043 3.03346 D23 0.97769 0.00002 0.00000 -0.00026 -0.00026 0.97743 D24 -0.47403 -0.00002 0.00000 -0.00275 -0.00275 -0.47678 D25 2.65204 0.00000 0.00000 -0.00313 -0.00313 2.64891 D26 3.04204 -0.00001 0.00000 -0.00196 -0.00196 3.04008 D27 -0.11507 0.00000 0.00000 -0.00233 -0.00233 -0.11741 D28 -0.01611 0.00002 0.00000 0.00362 0.00362 -0.01249 D29 3.14134 0.00001 0.00000 0.00400 0.00400 -3.13784 D30 3.11195 0.00003 0.00000 0.00476 0.00476 3.11671 D31 -0.01379 0.00002 0.00000 0.00515 0.00515 -0.00864 D32 3.12139 0.00001 0.00000 0.00098 0.00098 3.12237 D33 -0.02227 0.00001 0.00000 0.00097 0.00097 -0.02130 D34 -0.00595 0.00000 0.00000 -0.00023 -0.00023 -0.00618 D35 3.13358 -0.00001 0.00000 -0.00024 -0.00024 3.13334 D36 0.01958 -0.00001 0.00000 0.00044 0.00044 0.02002 D37 -3.13243 -0.00001 0.00000 0.00053 0.00053 -3.13190 D38 -3.13882 0.00001 0.00000 0.00003 0.00003 -3.13878 D39 -0.00764 0.00001 0.00000 0.00012 0.00012 -0.00752 D40 -1.84525 0.00001 0.00000 0.00031 0.00031 -1.84494 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010325 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-1.861708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968654 0.071355 -0.173603 2 6 0 2.449656 0.642149 -1.369797 3 1 0 1.726646 0.719704 0.669065 4 1 0 2.568727 1.716535 -1.456526 5 6 0 2.575816 -0.184958 -2.483401 6 1 0 2.739572 0.233518 -3.478344 7 6 0 1.664838 -1.281571 -0.131039 8 1 0 1.204720 -1.716836 0.756602 9 6 0 2.880023 -1.628874 -2.294118 10 6 0 2.378025 -2.219828 -1.025312 11 16 0 -0.068919 -1.200629 -1.679474 12 8 0 0.696894 -0.489746 -2.715660 13 6 0 2.563620 -3.504229 -0.685990 14 6 0 3.572138 -2.309225 -3.218047 15 1 0 3.832345 -3.354190 -3.117469 16 1 0 3.926009 -1.871480 -4.140490 17 1 0 2.196479 -3.933269 0.234665 18 1 0 3.085474 -4.217934 -1.305532 19 8 0 -0.591035 -2.527734 -1.655220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409981 0.000000 3 H 1.090419 2.164651 0.000000 4 H 2.170851 1.084438 2.494175 0.000000 5 C 2.401980 1.392888 3.387853 2.161065 0.000000 6 H 3.397341 2.167257 4.296906 2.513221 1.091719 7 C 1.387272 2.418916 2.156175 3.400378 2.750644 8 H 2.155575 3.411194 2.493351 4.306563 3.837208 9 C 2.866697 2.489403 3.953043 3.462691 1.487703 10 C 2.478409 2.883524 3.454860 3.964501 2.511143 11 S 2.835013 3.136073 3.525248 3.939129 2.944913 12 O 2.897285 2.482883 3.738920 3.155448 1.917599 13 C 3.660782 4.203930 4.514234 5.277322 3.774704 14 C 4.184132 3.658770 5.262118 4.507387 2.458632 15 H 4.886108 4.575687 5.947136 5.483404 3.467699 16 H 4.831360 4.021777 5.889249 4.681851 2.722741 17 H 4.031824 4.855187 4.696766 5.909229 4.645601 18 H 4.574555 4.901918 5.488690 5.958838 4.232259 19 O 3.937316 4.401752 4.617337 5.295035 4.025348 6 7 8 9 10 6 H 0.000000 7 C 3.828184 0.000000 8 H 4.908607 1.090445 0.000000 9 C 2.211475 2.505235 3.481561 0.000000 10 C 3.488121 1.479421 2.191999 1.486976 0.000000 11 S 3.630473 2.325966 2.796979 3.042604 2.730244 12 O 2.297244 2.871266 3.717559 2.498272 2.945617 13 C 4.668935 2.460892 2.668792 2.490611 1.341369 14 C 2.688208 3.771403 4.664056 1.339979 2.498396 15 H 3.767762 4.232328 4.959210 2.135776 2.789076 16 H 2.505412 4.640752 5.604537 2.135892 3.495988 17 H 5.607451 2.729081 2.483662 3.488870 2.134569 18 H 4.965500 3.466968 3.747682 2.778983 2.138091 19 O 4.694809 2.994163 3.114350 3.642030 3.050722 11 12 13 14 15 11 S 0.000000 12 O 1.471566 0.000000 13 C 3.636461 4.085503 0.000000 14 C 4.105300 3.439465 2.975980 0.000000 15 H 4.682469 4.265858 2.746682 1.081562 0.000000 16 H 4.739841 3.790318 4.056543 1.080623 1.803822 17 H 4.032776 4.776089 1.080034 4.056005 3.774678 18 H 4.381114 4.646844 1.079601 2.745492 2.141725 19 O 1.426324 2.633760 3.441627 4.452211 4.731542 16 17 18 19 16 H 0.000000 17 H 5.136558 0.000000 18 H 3.774829 1.800987 0.000000 19 O 5.197203 3.649305 4.061499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217333 -1.282740 1.585653 2 6 0 -0.393937 -2.055893 0.577372 3 1 0 0.747498 -1.783472 2.396336 4 1 0 -0.329769 -3.138185 0.600463 5 6 0 -0.903241 -1.391898 -0.536116 6 1 0 -1.195158 -1.941508 -1.433092 7 6 0 0.270059 0.097514 1.456636 8 1 0 0.820552 0.699430 2.180325 9 6 0 -1.419606 -0.004331 -0.390216 10 6 0 -0.776448 0.800224 0.682228 11 16 0 1.619948 0.123448 -0.437366 12 8 0 0.794983 -0.815026 -1.214673 13 6 0 -1.117851 2.067668 0.958453 14 6 0 -2.404927 0.445619 -1.179033 15 1 0 -2.824801 1.439185 -1.099603 16 1 0 -2.860383 -0.145460 -1.960654 17 1 0 -0.648442 2.652162 1.735947 18 1 0 -1.881181 2.612431 0.423571 19 8 0 1.883045 1.511685 -0.632241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954148 1.1016225 0.9365052 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 349.5557323194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000056 0.000305 -0.001662 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540832387E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009405 0.000010708 -0.000007484 2 6 -0.000018086 0.000016920 0.000019014 3 1 -0.000003028 0.000000771 -0.000000946 4 1 0.000009950 0.000000988 0.000004143 5 6 -0.000016691 -0.000025074 -0.000021698 6 1 0.000000542 0.000000651 0.000000486 7 6 -0.000023340 -0.000025568 -0.000003345 8 1 0.000002098 0.000000790 0.000000031 9 6 -0.000007563 -0.000000118 -0.000002236 10 6 0.000005822 0.000014743 0.000003002 11 16 0.000017168 -0.000006513 0.000018965 12 8 0.000015475 0.000017729 -0.000017816 13 6 -0.000004352 -0.000006012 -0.000000213 14 6 0.000006959 0.000000940 0.000002077 15 1 0.000000331 -0.000000535 -0.000000438 16 1 -0.000000844 -0.000000493 -0.000000672 17 1 0.000000794 0.000000061 0.000000137 18 1 -0.000001424 -0.000000956 -0.000000334 19 8 0.000006783 0.000000967 0.000007325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025568 RMS 0.000010312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114336 RMS 0.000015094 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05615 0.00213 0.00999 0.01147 0.01607 Eigenvalues --- 0.01706 0.01787 0.01876 0.01956 0.02127 Eigenvalues --- 0.02466 0.02903 0.04347 0.04422 0.05011 Eigenvalues --- 0.05511 0.07082 0.08086 0.08555 0.08626 Eigenvalues --- 0.08871 0.10280 0.10530 0.10767 0.10863 Eigenvalues --- 0.10955 0.14088 0.15078 0.15399 0.16224 Eigenvalues --- 0.18488 0.21967 0.26181 0.26508 0.26875 Eigenvalues --- 0.26919 0.27396 0.27962 0.28077 0.28133 Eigenvalues --- 0.36928 0.37701 0.38574 0.39774 0.47240 Eigenvalues --- 0.52288 0.62270 0.66539 0.74984 0.76277 Eigenvalues --- 0.80656 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D8 1 -0.71641 -0.24386 -0.23086 0.21943 0.19906 D10 D13 D16 D15 R14 1 -0.19691 -0.17915 0.17385 0.15713 0.14261 RFO step: Lambda0=3.336585875D-08 Lambda=-5.19679142D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047039 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 0.00000 0.00000 0.00006 0.00006 2.66454 R2 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R3 2.62156 0.00002 0.00000 -0.00003 -0.00003 2.62153 R4 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R5 2.63218 0.00002 0.00000 -0.00003 -0.00003 2.63215 R6 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R7 2.81135 0.00000 0.00000 -0.00004 -0.00004 2.81132 R8 3.62374 -0.00004 0.00000 0.00056 0.00056 3.62430 R9 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R10 2.79570 0.00000 0.00000 -0.00002 -0.00002 2.79568 R11 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R13 2.53482 0.00001 0.00000 0.00002 0.00002 2.53484 R14 2.78086 0.00001 0.00000 -0.00007 -0.00007 2.78079 R15 2.69536 0.00000 0.00000 -0.00002 -0.00002 2.69534 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08361 0.00000 0.00000 -0.00005 -0.00005 2.08356 A2 2.08925 0.00001 0.00000 0.00004 0.00004 2.08930 A3 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A4 2.10178 0.00000 0.00000 -0.00003 -0.00003 2.10175 A5 2.05871 -0.00001 0.00000 0.00002 0.00002 2.05873 A6 2.11112 0.00001 0.00000 0.00006 0.00006 2.11118 A7 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A8 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A9 1.67344 -0.00002 0.00000 -0.00004 -0.00004 1.67340 A10 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 A11 1.66847 0.00002 0.00000 -0.00007 -0.00007 1.66839 A12 1.63234 -0.00001 0.00000 0.00001 0.00001 1.63235 A13 2.10211 0.00000 0.00000 0.00003 0.00003 2.10213 A14 2.08792 0.00000 0.00000 0.00005 0.00005 2.08797 A15 2.02897 0.00000 0.00000 0.00002 0.00002 2.02900 A16 2.01004 0.00000 0.00000 0.00004 0.00004 2.01007 A17 2.10677 0.00000 0.00000 -0.00002 -0.00002 2.10675 A18 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A19 2.01140 0.00000 0.00000 0.00004 0.00004 2.01144 A20 2.11889 0.00000 0.00000 -0.00002 -0.00002 2.11887 A21 2.15278 0.00000 0.00000 -0.00002 -0.00002 2.15276 A22 2.28095 0.00001 0.00000 0.00018 0.00018 2.28112 A23 2.09602 -0.00011 0.00000 -0.00024 -0.00024 2.09578 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A25 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A26 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -0.01107 0.00000 0.00000 0.00037 0.00037 -0.01070 D2 -2.99131 0.00000 0.00000 0.00005 0.00005 -2.99127 D3 3.00264 0.00000 0.00000 0.00026 0.00026 3.00290 D4 0.02239 0.00000 0.00000 -0.00006 -0.00006 0.02234 D5 -3.04095 0.00000 0.00000 0.00002 0.00002 -3.04093 D6 0.49183 0.00000 0.00000 -0.00028 -0.00028 0.49155 D7 -0.02870 0.00000 0.00000 -0.00008 -0.00008 -0.02879 D8 -2.77911 0.00000 0.00000 -0.00038 -0.00038 -2.77949 D9 2.91655 0.00000 0.00000 0.00002 0.00002 2.91656 D10 -0.53195 0.00000 0.00000 0.00014 0.00014 -0.53181 D11 1.16868 -0.00002 0.00000 0.00013 0.00013 1.16880 D12 -0.06279 0.00000 0.00000 -0.00030 -0.00030 -0.06309 D13 2.77190 0.00000 0.00000 -0.00018 -0.00018 2.77172 D14 -1.81066 -0.00002 0.00000 -0.00019 -0.00019 -1.81085 D15 0.51180 0.00000 0.00000 0.00013 0.00013 0.51193 D16 -2.61786 0.00000 0.00000 0.00042 0.00042 -2.61744 D17 -2.92536 0.00001 0.00000 0.00024 0.00024 -2.92511 D18 0.22817 0.00000 0.00000 0.00053 0.00053 0.22870 D19 -1.21254 0.00003 0.00000 0.00017 0.00017 -1.21236 D20 1.94099 0.00002 0.00000 0.00046 0.00046 1.94145 D21 -1.12047 0.00001 0.00000 0.00009 0.00009 -1.12038 D22 3.03346 0.00001 0.00000 0.00010 0.00010 3.03355 D23 0.97743 0.00001 0.00000 0.00007 0.00007 0.97750 D24 -0.47678 0.00000 0.00000 0.00053 0.00053 -0.47626 D25 2.64891 0.00000 0.00000 0.00074 0.00074 2.64965 D26 3.04008 0.00000 0.00000 0.00024 0.00024 3.04032 D27 -0.11741 0.00000 0.00000 0.00045 0.00045 -0.11696 D28 -0.01249 0.00000 0.00000 -0.00043 -0.00043 -0.01292 D29 -3.13784 0.00000 0.00000 -0.00065 -0.00065 -3.13849 D30 3.11671 0.00001 0.00000 -0.00073 -0.00073 3.11598 D31 -0.00864 0.00000 0.00000 -0.00094 -0.00094 -0.00958 D32 3.12237 0.00000 0.00000 -0.00023 -0.00023 3.12214 D33 -0.02130 0.00000 0.00000 -0.00028 -0.00028 -0.02158 D34 -0.00618 0.00000 0.00000 0.00008 0.00008 -0.00610 D35 3.13334 0.00000 0.00000 0.00003 0.00003 3.13337 D36 0.02002 0.00000 0.00000 -0.00019 -0.00019 0.01982 D37 -3.13190 0.00000 0.00000 -0.00021 -0.00021 -3.13211 D38 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D39 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D40 -1.84494 0.00002 0.00000 -0.00005 -0.00005 -1.84499 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001703 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-9.301071D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3873 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3929 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4877 -DE/DX = 0.0 ! ! R8 R(5,12) 1.9176 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4794 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,14) 1.34 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4716 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4263 -DE/DX = 0.0 ! ! R16 R(13,17) 1.08 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3819 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7054 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.5008 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.4229 -DE/DX = 0.0 ! ! A5 A(1,2,5) 117.9552 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.9586 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.9701 -DE/DX = 0.0 ! ! A8 A(2,5,9) 119.5465 -DE/DX = 0.0 ! ! A9 A(2,5,12) 95.8813 -DE/DX = 0.0 ! ! A10 A(6,5,9) 117.2142 -DE/DX = 0.0 ! ! A11 A(6,5,12) 95.5961 -DE/DX = 0.0 ! ! A12 A(9,5,12) 93.5261 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.4419 -DE/DX = 0.0 ! ! A14 A(1,7,10) 119.6291 -DE/DX = 0.0 ! ! A15 A(8,7,10) 116.2516 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.1668 -DE/DX = 0.0 ! ! A17 A(5,9,14) 120.709 -DE/DX = 0.0 ! ! A18 A(10,9,14) 124.1204 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.2447 -DE/DX = 0.0 ! ! A20 A(7,10,13) 121.4033 -DE/DX = 0.0 ! ! A21 A(9,10,13) 123.3452 -DE/DX = 0.0 ! ! A22 A(12,11,19) 130.6886 -DE/DX = 0.0 ! ! A23 A(5,12,11) 120.0931 -DE/DX = -0.0001 ! ! A24 A(10,13,17) 123.297 -DE/DX = 0.0 ! ! A25 A(10,13,18) 123.6914 -DE/DX = 0.0 ! ! A26 A(17,13,18) 113.0094 -DE/DX = 0.0 ! ! A27 A(9,14,15) 123.4149 -DE/DX = 0.0 ! ! A28 A(9,14,16) 123.5076 -DE/DX = 0.0 ! ! A29 A(15,14,16) 113.0775 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.6341 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -171.3895 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 172.0386 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 1.2831 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -174.2338 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 28.1796 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -1.6445 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -159.2311 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 167.1059 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) -30.4783 -DE/DX = 0.0 ! ! D11 D(1,2,5,12) 66.9602 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) -3.5977 -DE/DX = 0.0 ! ! D13 D(4,2,5,9) 158.8182 -DE/DX = 0.0 ! ! D14 D(4,2,5,12) -103.7434 -DE/DX = 0.0 ! ! D15 D(2,5,9,10) 29.324 -DE/DX = 0.0 ! ! D16 D(2,5,9,14) -149.9924 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) -167.6106 -DE/DX = 0.0 ! ! D18 D(6,5,9,14) 13.0729 -DE/DX = 0.0 ! ! D19 D(12,5,9,10) -69.4732 -DE/DX = 0.0 ! ! D20 D(12,5,9,14) 111.2104 -DE/DX = 0.0 ! ! D21 D(2,5,12,11) -64.198 -DE/DX = 0.0 ! ! D22 D(6,5,12,11) 173.8044 -DE/DX = 0.0 ! ! D23 D(9,5,12,11) 56.0024 -DE/DX = 0.0 ! ! D24 D(1,7,10,9) -27.3178 -DE/DX = 0.0 ! ! D25 D(1,7,10,13) 151.7715 -DE/DX = 0.0 ! ! D26 D(8,7,10,9) 174.1838 -DE/DX = 0.0 ! ! D27 D(8,7,10,13) -6.7269 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) -0.7155 -DE/DX = 0.0 ! ! D29 D(5,9,10,13) -179.785 -DE/DX = 0.0 ! ! D30 D(14,9,10,7) 178.5745 -DE/DX = 0.0 ! ! D31 D(14,9,10,13) -0.4949 -DE/DX = 0.0 ! ! D32 D(5,9,14,15) 178.8986 -DE/DX = 0.0 ! ! D33 D(5,9,14,16) -1.2203 -DE/DX = 0.0 ! ! D34 D(10,9,14,15) -0.354 -DE/DX = 0.0 ! ! D35 D(10,9,14,16) 179.5271 -DE/DX = 0.0 ! ! D36 D(7,10,13,17) 1.147 -DE/DX = 0.0 ! ! D37 D(7,10,13,18) -179.4446 -DE/DX = 0.0 ! ! D38 D(9,10,13,17) -179.8391 -DE/DX = 0.0 ! ! D39 D(9,10,13,18) -0.4308 -DE/DX = 0.0 ! ! D40 D(19,11,12,5) -105.7071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968654 0.071355 -0.173603 2 6 0 2.449656 0.642149 -1.369797 3 1 0 1.726646 0.719704 0.669065 4 1 0 2.568727 1.716535 -1.456526 5 6 0 2.575816 -0.184958 -2.483401 6 1 0 2.739572 0.233518 -3.478344 7 6 0 1.664838 -1.281571 -0.131039 8 1 0 1.204720 -1.716836 0.756602 9 6 0 2.880023 -1.628874 -2.294118 10 6 0 2.378025 -2.219828 -1.025312 11 16 0 -0.068919 -1.200629 -1.679474 12 8 0 0.696894 -0.489746 -2.715660 13 6 0 2.563620 -3.504229 -0.685990 14 6 0 3.572138 -2.309225 -3.218047 15 1 0 3.832345 -3.354190 -3.117469 16 1 0 3.926009 -1.871480 -4.140490 17 1 0 2.196479 -3.933269 0.234665 18 1 0 3.085474 -4.217934 -1.305532 19 8 0 -0.591035 -2.527734 -1.655220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409981 0.000000 3 H 1.090419 2.164651 0.000000 4 H 2.170851 1.084438 2.494175 0.000000 5 C 2.401980 1.392888 3.387853 2.161065 0.000000 6 H 3.397341 2.167257 4.296906 2.513221 1.091719 7 C 1.387272 2.418916 2.156175 3.400378 2.750644 8 H 2.155575 3.411194 2.493351 4.306563 3.837208 9 C 2.866697 2.489403 3.953043 3.462691 1.487703 10 C 2.478409 2.883524 3.454860 3.964501 2.511143 11 S 2.835013 3.136073 3.525248 3.939129 2.944913 12 O 2.897285 2.482883 3.738920 3.155448 1.917599 13 C 3.660782 4.203930 4.514234 5.277322 3.774704 14 C 4.184132 3.658770 5.262118 4.507387 2.458632 15 H 4.886108 4.575687 5.947136 5.483404 3.467699 16 H 4.831360 4.021777 5.889249 4.681851 2.722741 17 H 4.031824 4.855187 4.696766 5.909229 4.645601 18 H 4.574555 4.901918 5.488690 5.958838 4.232259 19 O 3.937316 4.401752 4.617337 5.295035 4.025348 6 7 8 9 10 6 H 0.000000 7 C 3.828184 0.000000 8 H 4.908607 1.090445 0.000000 9 C 2.211475 2.505235 3.481561 0.000000 10 C 3.488121 1.479421 2.191999 1.486976 0.000000 11 S 3.630473 2.325966 2.796979 3.042604 2.730244 12 O 2.297244 2.871266 3.717559 2.498272 2.945617 13 C 4.668935 2.460892 2.668792 2.490611 1.341369 14 C 2.688208 3.771403 4.664056 1.339979 2.498396 15 H 3.767762 4.232328 4.959210 2.135776 2.789076 16 H 2.505412 4.640752 5.604537 2.135892 3.495988 17 H 5.607451 2.729081 2.483662 3.488870 2.134569 18 H 4.965500 3.466968 3.747682 2.778983 2.138091 19 O 4.694809 2.994163 3.114350 3.642030 3.050722 11 12 13 14 15 11 S 0.000000 12 O 1.471566 0.000000 13 C 3.636461 4.085503 0.000000 14 C 4.105300 3.439465 2.975980 0.000000 15 H 4.682469 4.265858 2.746682 1.081562 0.000000 16 H 4.739841 3.790318 4.056543 1.080623 1.803822 17 H 4.032776 4.776089 1.080034 4.056005 3.774678 18 H 4.381114 4.646844 1.079601 2.745492 2.141725 19 O 1.426324 2.633760 3.441627 4.452211 4.731542 16 17 18 19 16 H 0.000000 17 H 5.136558 0.000000 18 H 3.774829 1.800987 0.000000 19 O 5.197203 3.649305 4.061499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217333 -1.282740 1.585653 2 6 0 -0.393937 -2.055893 0.577372 3 1 0 0.747498 -1.783472 2.396336 4 1 0 -0.329769 -3.138185 0.600463 5 6 0 -0.903241 -1.391898 -0.536116 6 1 0 -1.195158 -1.941508 -1.433092 7 6 0 0.270059 0.097514 1.456636 8 1 0 0.820552 0.699430 2.180325 9 6 0 -1.419606 -0.004331 -0.390216 10 6 0 -0.776448 0.800224 0.682228 11 16 0 1.619948 0.123448 -0.437366 12 8 0 0.794983 -0.815026 -1.214673 13 6 0 -1.117851 2.067668 0.958453 14 6 0 -2.404927 0.445619 -1.179033 15 1 0 -2.824801 1.439185 -1.099603 16 1 0 -2.860383 -0.145460 -1.960654 17 1 0 -0.648442 2.652162 1.735947 18 1 0 -1.881181 2.612431 0.423571 19 8 0 1.883045 1.511685 -0.632241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954148 1.1016225 0.9365052 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07129 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74857 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42617 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35012 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10157 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23895 0.27501 0.28500 Alpha virt. eigenvalues -- 0.29040 0.29768 0.32656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339846 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863397 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.833271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877129 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856835 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345908 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021898 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930361 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830028 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610835 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.358067 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319845 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838872 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843404 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841047 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612430 Mulliken charges: 1 1 C -0.005605 2 C -0.339846 3 H 0.136603 4 H 0.166729 5 C 0.122871 6 H 0.143165 7 C -0.345908 8 H 0.167764 9 C -0.021898 10 C 0.069639 11 S 1.169972 12 O -0.610835 13 C -0.358067 14 C -0.319845 15 H 0.161128 16 H 0.156596 17 H 0.161016 18 H 0.158953 19 O -0.612430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130997 2 C -0.173117 5 C 0.266036 7 C -0.178144 9 C -0.021898 10 C 0.069639 11 S 1.169972 12 O -0.610835 13 C -0.038099 14 C -0.002122 19 O -0.612430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0785 Z= 1.4841 Tot= 1.9350 N-N= 3.495557323194D+02 E-N=-6.274452293908D+02 KE=-3.453928058233D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|ST3515|25-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,1.9686537832,0.0713552525,-0.1 736032949|C,2.4496558838,0.6421485945,-1.3697965046|H,1.7266462163,0.7 19704306,0.669065336|H,2.5687271326,1.7165353287,-1.4565257169|C,2.575 816171,-0.1849584705,-2.4834006127|H,2.7395721417,0.2335180276,-3.4783 441612|C,1.6648380957,-1.2815707735,-0.1310394557|H,1.2047204202,-1.71 68364059,0.7566016741|C,2.8800232131,-1.6288737538,-2.2941177321|C,2.3 780248107,-2.219828021,-1.0253120988|S,-0.0689192841,-1.2006292723,-1. 6794742587|O,0.6968944516,-0.4897457652,-2.7156602409|C,2.5636203018,- 3.5042288465,-0.6859896016|C,3.5721377911,-2.3092249092,-3.2180466137| H,3.832344849,-3.3541901886,-3.117468728|H,3.9260089941,-1.8714804053, -4.1404896256|H,2.1964786174,-3.9332690664,0.2346654992|H,3.0854736512 ,-4.2179341624,-1.3055316909|O,-0.5910348405,-2.5277336086,-1.65521990 33||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.191e-009|RM SF=1.031e-005|Dipole=0.4348519,0.415046,0.4671079|PG=C01 [X(C8H8O2S1)] ||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:20:11 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9686537832,0.0713552525,-0.1736032949 C,0,2.4496558838,0.6421485945,-1.3697965046 H,0,1.7266462163,0.719704306,0.669065336 H,0,2.5687271326,1.7165353287,-1.4565257169 C,0,2.575816171,-0.1849584705,-2.4834006127 H,0,2.7395721417,0.2335180276,-3.4783441612 C,0,1.6648380957,-1.2815707735,-0.1310394557 H,0,1.2047204202,-1.7168364059,0.7566016741 C,0,2.8800232131,-1.6288737538,-2.2941177321 C,0,2.3780248107,-2.219828021,-1.0253120988 S,0,-0.0689192841,-1.2006292723,-1.6794742587 O,0,0.6968944516,-0.4897457652,-2.7156602409 C,0,2.5636203018,-3.5042288465,-0.6859896016 C,0,3.5721377911,-2.3092249092,-3.2180466137 H,0,3.832344849,-3.3541901886,-3.117468728 H,0,3.9260089941,-1.8714804053,-4.1404896256 H,0,2.1964786174,-3.9332690664,0.2346654992 H,0,3.0854736512,-4.2179341624,-1.3055316909 O,0,-0.5910348405,-2.5277336086,-1.6552199033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3873 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0844 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.9176 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4794 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4716 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4263 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.08 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3819 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7054 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.5008 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.4229 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 117.9552 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.9586 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.9701 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 119.5465 calculate D2E/DX2 analytically ! ! A9 A(2,5,12) 95.8813 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 117.2142 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 95.5961 calculate D2E/DX2 analytically ! ! A12 A(9,5,12) 93.5261 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.4419 calculate D2E/DX2 analytically ! ! A14 A(1,7,10) 119.6291 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 116.2516 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 115.1668 calculate D2E/DX2 analytically ! ! A17 A(5,9,14) 120.709 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 124.1204 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.2447 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 121.4033 calculate D2E/DX2 analytically ! ! A21 A(9,10,13) 123.3452 calculate D2E/DX2 analytically ! ! A22 A(12,11,19) 130.6886 calculate D2E/DX2 analytically ! ! A23 A(5,12,11) 120.0931 calculate D2E/DX2 analytically ! ! A24 A(10,13,17) 123.297 calculate D2E/DX2 analytically ! ! A25 A(10,13,18) 123.6914 calculate D2E/DX2 analytically ! ! A26 A(17,13,18) 113.0094 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 123.4149 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 123.5076 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 113.0775 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.6341 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -171.3895 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 172.0386 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 1.2831 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -174.2338 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 28.1796 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -1.6445 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -159.2311 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 167.1059 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) -30.4783 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,12) 66.9602 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) -3.5977 calculate D2E/DX2 analytically ! ! D13 D(4,2,5,9) 158.8182 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,12) -103.7434 calculate D2E/DX2 analytically ! ! D15 D(2,5,9,10) 29.324 calculate D2E/DX2 analytically ! ! D16 D(2,5,9,14) -149.9924 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) -167.6106 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,14) 13.0729 calculate D2E/DX2 analytically ! ! D19 D(12,5,9,10) -69.4732 calculate D2E/DX2 analytically ! ! D20 D(12,5,9,14) 111.2104 calculate D2E/DX2 analytically ! ! D21 D(2,5,12,11) -64.198 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,11) 173.8044 calculate D2E/DX2 analytically ! ! D23 D(9,5,12,11) 56.0024 calculate D2E/DX2 analytically ! ! D24 D(1,7,10,9) -27.3178 calculate D2E/DX2 analytically ! ! D25 D(1,7,10,13) 151.7715 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,9) 174.1838 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,13) -6.7269 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) -0.7155 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,13) -179.785 calculate D2E/DX2 analytically ! ! D30 D(14,9,10,7) 178.5745 calculate D2E/DX2 analytically ! ! D31 D(14,9,10,13) -0.4949 calculate D2E/DX2 analytically ! ! D32 D(5,9,14,15) 178.8986 calculate D2E/DX2 analytically ! ! D33 D(5,9,14,16) -1.2203 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,15) -0.354 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,16) 179.5271 calculate D2E/DX2 analytically ! ! D36 D(7,10,13,17) 1.147 calculate D2E/DX2 analytically ! ! D37 D(7,10,13,18) -179.4446 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,17) -179.8391 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,18) -0.4308 calculate D2E/DX2 analytically ! ! D40 D(19,11,12,5) -105.7071 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 1.968654 0.071355 -0.173603 2 6 0 2.449656 0.642149 -1.369797 3 1 0 1.726646 0.719704 0.669065 4 1 0 2.568727 1.716535 -1.456526 5 6 0 2.575816 -0.184958 -2.483401 6 1 0 2.739572 0.233518 -3.478344 7 6 0 1.664838 -1.281571 -0.131039 8 1 0 1.204720 -1.716836 0.756602 9 6 0 2.880023 -1.628874 -2.294118 10 6 0 2.378025 -2.219828 -1.025312 11 16 0 -0.068919 -1.200629 -1.679474 12 8 0 0.696894 -0.489746 -2.715660 13 6 0 2.563620 -3.504229 -0.685990 14 6 0 3.572138 -2.309225 -3.218047 15 1 0 3.832345 -3.354190 -3.117469 16 1 0 3.926009 -1.871480 -4.140490 17 1 0 2.196479 -3.933269 0.234665 18 1 0 3.085474 -4.217934 -1.305532 19 8 0 -0.591035 -2.527734 -1.655220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409981 0.000000 3 H 1.090419 2.164651 0.000000 4 H 2.170851 1.084438 2.494175 0.000000 5 C 2.401980 1.392888 3.387853 2.161065 0.000000 6 H 3.397341 2.167257 4.296906 2.513221 1.091719 7 C 1.387272 2.418916 2.156175 3.400378 2.750644 8 H 2.155575 3.411194 2.493351 4.306563 3.837208 9 C 2.866697 2.489403 3.953043 3.462691 1.487703 10 C 2.478409 2.883524 3.454860 3.964501 2.511143 11 S 2.835013 3.136073 3.525248 3.939129 2.944913 12 O 2.897285 2.482883 3.738920 3.155448 1.917599 13 C 3.660782 4.203930 4.514234 5.277322 3.774704 14 C 4.184132 3.658770 5.262118 4.507387 2.458632 15 H 4.886108 4.575687 5.947136 5.483404 3.467699 16 H 4.831360 4.021777 5.889249 4.681851 2.722741 17 H 4.031824 4.855187 4.696766 5.909229 4.645601 18 H 4.574555 4.901918 5.488690 5.958838 4.232259 19 O 3.937316 4.401752 4.617337 5.295035 4.025348 6 7 8 9 10 6 H 0.000000 7 C 3.828184 0.000000 8 H 4.908607 1.090445 0.000000 9 C 2.211475 2.505235 3.481561 0.000000 10 C 3.488121 1.479421 2.191999 1.486976 0.000000 11 S 3.630473 2.325966 2.796979 3.042604 2.730244 12 O 2.297244 2.871266 3.717559 2.498272 2.945617 13 C 4.668935 2.460892 2.668792 2.490611 1.341369 14 C 2.688208 3.771403 4.664056 1.339979 2.498396 15 H 3.767762 4.232328 4.959210 2.135776 2.789076 16 H 2.505412 4.640752 5.604537 2.135892 3.495988 17 H 5.607451 2.729081 2.483662 3.488870 2.134569 18 H 4.965500 3.466968 3.747682 2.778983 2.138091 19 O 4.694809 2.994163 3.114350 3.642030 3.050722 11 12 13 14 15 11 S 0.000000 12 O 1.471566 0.000000 13 C 3.636461 4.085503 0.000000 14 C 4.105300 3.439465 2.975980 0.000000 15 H 4.682469 4.265858 2.746682 1.081562 0.000000 16 H 4.739841 3.790318 4.056543 1.080623 1.803822 17 H 4.032776 4.776089 1.080034 4.056005 3.774678 18 H 4.381114 4.646844 1.079601 2.745492 2.141725 19 O 1.426324 2.633760 3.441627 4.452211 4.731542 16 17 18 19 16 H 0.000000 17 H 5.136558 0.000000 18 H 3.774829 1.800987 0.000000 19 O 5.197203 3.649305 4.061499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217333 -1.282740 1.585653 2 6 0 -0.393937 -2.055893 0.577372 3 1 0 0.747498 -1.783472 2.396336 4 1 0 -0.329769 -3.138185 0.600463 5 6 0 -0.903241 -1.391898 -0.536116 6 1 0 -1.195158 -1.941508 -1.433092 7 6 0 0.270059 0.097514 1.456636 8 1 0 0.820552 0.699430 2.180325 9 6 0 -1.419606 -0.004331 -0.390216 10 6 0 -0.776448 0.800224 0.682228 11 16 0 1.619948 0.123448 -0.437366 12 8 0 0.794983 -0.815026 -1.214673 13 6 0 -1.117851 2.067668 0.958453 14 6 0 -2.404927 0.445619 -1.179033 15 1 0 -2.824801 1.439185 -1.099603 16 1 0 -2.860383 -0.145460 -1.960654 17 1 0 -0.648442 2.652162 1.735947 18 1 0 -1.881181 2.612431 0.423571 19 8 0 1.883045 1.511685 -0.632241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954148 1.1016225 0.9365052 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 349.5557323194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Exo TS 2.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) = 0.953540832484E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.39 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 -- -1.16841 -1.10720 -1.07129 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74857 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42617 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35012 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10157 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23895 0.27501 0.28500 Alpha virt. eigenvalues -- 0.29040 0.29768 0.32656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339846 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863397 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.833271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877129 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856835 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345908 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021898 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930361 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830028 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610835 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.358067 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319845 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838872 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843404 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841047 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612430 Mulliken charges: 1 1 C -0.005605 2 C -0.339846 3 H 0.136603 4 H 0.166729 5 C 0.122871 6 H 0.143165 7 C -0.345908 8 H 0.167764 9 C -0.021898 10 C 0.069639 11 S 1.169972 12 O -0.610835 13 C -0.358067 14 C -0.319845 15 H 0.161128 16 H 0.156596 17 H 0.161016 18 H 0.158953 19 O -0.612430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130997 2 C -0.173117 5 C 0.266035 7 C -0.178144 9 C -0.021898 10 C 0.069639 11 S 1.169972 12 O -0.610835 13 C -0.038099 14 C -0.002122 19 O -0.612430 APT charges: 1 1 C 0.316149 2 C -0.749366 3 H 0.156098 4 H 0.217145 5 C 0.317726 6 H 0.142581 7 C -0.604976 8 H 0.180097 9 C -0.021341 10 C 0.124674 11 S 1.197420 12 O -0.518569 13 C -0.441981 14 C -0.384165 15 H 0.162698 16 H 0.211944 17 H 0.213617 18 H 0.158404 19 O -0.678150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472247 2 C -0.532221 5 C 0.460307 7 C -0.424879 9 C -0.021341 10 C 0.124674 11 S 1.197420 12 O -0.518569 13 C -0.069959 14 C -0.009524 19 O -0.678150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0785 Z= 1.4841 Tot= 1.9350 N-N= 3.495557323194D+02 E-N=-6.274452293522D+02 KE=-3.453928058630D+01 Exact polarizability: 93.842 11.190 130.078 19.054 6.231 92.242 Approx polarizability: 69.742 17.900 123.299 17.762 5.513 75.242 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 --- -483.1392 -0.9251 -0.2629 -0.0272 0.5312 0.7603 Low frequencies --- 1.4438 53.3848 97.5882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9126016 14.0377036 46.6068707 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 -- -483.1392 53.3848 97.5882 Red. masses -- 9.3148 4.0841 6.4762 Frc consts -- 1.2811 0.0069 0.0363 IR Inten -- 36.8359 0.2381 1.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 2 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 3 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 4 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 5 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 6 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 7 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 8 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 9 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 11 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 12 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 13 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 14 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 15 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 16 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 17 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 18 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.7064 181.2872 222.2138 Red. masses -- 6.8155 10.3075 5.5516 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2107 0.3196 14.9370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 2 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 3 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 4 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 5 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 6 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 7 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 10 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 11 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 12 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 13 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 14 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 15 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 16 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 17 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 18 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8309 296.6010 327.8772 Red. masses -- 4.6280 11.4159 3.0646 Frc consts -- 0.1743 0.5917 0.1941 IR Inten -- 13.9467 40.6170 16.0779 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 2 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 3 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 4 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 6 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 7 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 -0.01 0.03 -0.04 9 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 10 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 11 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 12 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 13 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 15 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 16 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 17 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.28 0.37 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 335.0409 401.4634 427.4550 Red. masses -- 7.3124 2.5836 3.0214 Frc consts -- 0.4836 0.2453 0.3253 IR Inten -- 72.2338 0.0319 2.6919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 3 1 -0.19 0.06 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 4 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 5 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 7 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 8 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 10 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 11 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 12 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 13 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 14 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 15 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 16 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 17 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 18 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3314 491.0133 550.1011 Red. masses -- 2.7439 3.6151 3.3722 Frc consts -- 0.3352 0.5135 0.6012 IR Inten -- 7.1838 3.2601 3.2861 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 2 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 3 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 4 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 6 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 7 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 8 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 9 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 10 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 11 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 12 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 13 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 14 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 15 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 16 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 17 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8312 603.7379 720.9745 Red. masses -- 1.1844 1.4060 3.5501 Frc consts -- 0.2486 0.3019 1.0873 IR Inten -- 5.4624 5.3189 5.5922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.01 -0.05 0.03 -0.02 -0.02 0.07 2 6 0.02 0.02 -0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 3 1 -0.11 0.02 0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 4 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 5 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 6 1 -0.09 -0.02 0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 7 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 8 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 0.27 0.03 -0.31 9 6 0.00 -0.01 0.01 0.05 0.06 -0.07 0.24 0.09 -0.20 10 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 -0.22 -0.08 0.20 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 13 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 14 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 15 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 0.06 0.00 0.00 16 1 0.24 0.09 -0.20 0.37 0.21 -0.38 -0.30 -0.16 0.31 17 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 18 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 -0.03 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3005 823.6114 840.7379 Red. masses -- 1.4038 5.1090 2.8422 Frc consts -- 0.5023 2.0419 1.1837 IR Inten -- 112.2449 0.7771 1.6359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 3 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 4 1 0.44 0.01 -0.22 -0.26 0.26 -0.07 0.30 0.07 -0.31 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 7 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 10 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 11 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 13 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 14 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 15 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 16 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 17 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 18 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.0621 916.8274 947.1517 Red. masses -- 2.6345 1.4186 1.5577 Frc consts -- 1.1375 0.7025 0.8233 IR Inten -- 6.6454 2.7838 7.9058 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 2 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 3 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 4 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 5 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 6 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 7 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.47 -0.18 0.02 0.04 9 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 10 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 11 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 12 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 13 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 14 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 15 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 16 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 17 1 0.06 -0.16 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 18 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8950 980.5448 989.4176 Red. masses -- 1.5537 1.5748 1.5622 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4833 2.6564 47.8844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 0.02 0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 3 1 0.23 0.15 -0.10 0.53 -0.09 -0.39 0.24 -0.01 -0.14 4 1 -0.06 0.03 0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 5 6 0.01 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 6 1 -0.16 -0.02 0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 7 6 -0.08 -0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 8 1 -0.19 0.03 -0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 10 6 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 11 16 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 12 8 0.01 0.02 0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 13 6 0.11 -0.03 0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 14 6 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 15 1 0.15 0.02 0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 16 1 -0.10 0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 17 1 -0.30 0.45 -0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 18 1 -0.04 -0.56 -0.33 0.07 0.21 0.04 0.03 0.05 0.00 19 8 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5550 1039.6168 1138.6429 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0893 102.8684 7.8793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 3 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 4 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 8 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 10 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 6 -0.11 -0.05 0.11 -0.04 -0.02 0.03 0.01 0.01 0.02 14 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 15 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 16 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 17 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 18 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1715 1168.0149 1182.6594 Red. masses -- 1.4813 9.6081 1.0941 Frc consts -- 1.1465 7.7230 0.9016 IR Inten -- 32.0598 180.9623 7.8036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 3 1 0.14 0.45 0.20 0.02 -0.04 0.00 0.21 0.62 0.26 4 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 5 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 -0.02 0.00 -0.03 6 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 7 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 10 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 11 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 12 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 13 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 14 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 15 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 16 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 17 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9430 1305.8574 1328.8522 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3016 IR Inten -- 0.6729 15.7731 19.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.04 -0.02 0.02 -0.01 0.03 2 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 -0.01 -0.04 -0.01 3 1 0.02 0.04 0.02 0.13 0.39 0.15 0.02 -0.01 0.03 4 1 -0.02 0.02 -0.02 0.19 0.01 0.40 0.02 -0.03 0.02 5 6 0.01 0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 -0.04 6 1 -0.25 0.55 -0.21 0.07 -0.14 0.10 0.06 -0.16 0.04 7 6 0.03 0.01 0.02 0.05 -0.05 0.05 0.02 0.03 0.02 8 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 0.09 -0.11 0.08 9 6 0.01 -0.11 -0.06 -0.02 -0.04 -0.04 -0.02 0.08 0.02 10 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 -0.06 0.03 -0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 0.03 0.02 14 6 0.01 0.03 0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 15 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 0.32 0.12 0.40 16 1 0.11 -0.11 0.05 0.24 -0.30 0.09 0.25 -0.34 0.09 17 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 0.25 -0.32 0.11 18 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 -0.10 -0.41 -0.31 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5159 1371.1200 1433.9610 Red. masses -- 1.3757 2.4256 4.2655 Frc consts -- 1.4652 2.6867 5.1677 IR Inten -- 4.7691 26.3642 10.2399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.18 2 6 -0.02 0.00 -0.05 -0.01 -0.04 -0.02 -0.04 -0.21 -0.04 3 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 4 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 5 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 7 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 8 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 10 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 14 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 15 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 16 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 17 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 18 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2094 1600.3089 1761.2024 Red. masses -- 9.6986 8.6308 9.9172 Frc consts -- 12.7068 13.0230 18.1242 IR Inten -- 233.3206 50.8904 3.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.41 -0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.26 0.06 0.51 0.13 -0.21 0.28 0.01 0.00 0.02 3 1 0.06 -0.01 -0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 4 1 0.07 0.00 -0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 5 6 -0.21 0.10 -0.22 -0.16 0.22 -0.26 0.00 -0.02 -0.01 6 1 -0.09 0.15 -0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 7 6 0.00 0.22 0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 8 1 0.07 0.28 -0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 6 0.03 -0.01 0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 10 6 -0.02 -0.02 -0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 11 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.01 0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 14 6 0.02 -0.02 0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 15 1 -0.02 -0.03 -0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 16 1 0.00 0.02 -0.01 0.00 0.02 0.02 0.06 0.02 0.07 17 1 -0.01 0.05 -0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 18 1 -0.01 -0.07 -0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6557 2723.0417 2728.1462 Red. masses -- 9.8019 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6876 37.0244 40.8633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.03 4 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 -0.04 0.01 -0.03 0.01 0.01 0.01 0.06 0.07 0.08 9 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 -0.17 -0.03 0.01 0.00 0.01 0.06 0.00 0.06 14 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 -0.01 0.00 15 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 -0.03 0.07 0.00 16 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 0.03 0.04 0.05 17 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 -0.26 -0.40 -0.47 18 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 -0.50 0.40 -0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1103 2743.3532 2753.0289 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1771 23.7476 127.2391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 4 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 7 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 16 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0485 2779.5119 2788.2690 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3831 220.4714 122.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 4 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 7 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.01 0.03 0.01 0.01 -0.05 -0.01 14 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 15 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 16 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 17 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 18 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 -0.43 0.30 -0.30 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.176351638.257461927.10220 X 0.99024 -0.11598 0.07725 Y 0.11446 0.99314 0.02386 Z -0.07948 -0.01478 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29541 1.10162 0.93651 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.9 (Joules/Mol) 82.37018 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.41 211.08 260.83 319.72 (Kelvin) 363.77 426.74 471.74 482.05 577.62 615.01 655.12 706.46 791.47 858.71 868.64 1037.32 1121.24 1184.99 1209.63 1231.68 1319.11 1362.74 1366.69 1410.78 1423.55 1479.86 1495.77 1638.25 1649.08 1680.51 1701.58 1789.75 1878.84 1911.92 1934.46 1972.73 2063.15 2145.52 2302.48 2533.97 2543.26 3917.84 3925.19 3936.65 3947.07 3960.99 3986.92 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.670 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115893D-43 -43.935942 -101.166245 Total V=0 0.276535D+17 16.441750 37.858529 Vib (Bot) 0.180323D-57 -57.743949 -132.960356 Vib (Bot) 1 0.387101D+01 0.587824 1.353515 Vib (Bot) 2 0.210397D+01 0.323039 0.743825 Vib (Bot) 3 0.138344D+01 0.140961 0.324574 Vib (Bot) 4 0.110742D+01 0.044313 0.102034 Vib (Bot) 5 0.889321D+00 -0.050941 -0.117297 Vib (Bot) 6 0.770905D+00 -0.112999 -0.260190 Vib (Bot) 7 0.642409D+00 -0.192189 -0.442531 Vib (Bot) 8 0.570609D+00 -0.243662 -0.561051 Vib (Bot) 9 0.555944D+00 -0.254969 -0.587087 Vib (Bot) 10 0.443491D+00 -0.353116 -0.813079 Vib (Bot) 11 0.408427D+00 -0.388886 -0.895442 Vib (Bot) 12 0.374987D+00 -0.425984 -0.980865 Vib (Bot) 13 0.337383D+00 -0.471877 -1.086538 Vib (Bot) 14 0.285252D+00 -0.544772 -1.254383 Vib (Bot) 15 0.251003D+00 -0.600322 -1.382292 Vib (Bot) 16 0.246374D+00 -0.608405 -1.400904 Vib (V=0) 0.430272D+03 2.633743 6.064418 Vib (V=0) 1 0.440316D+01 0.643765 1.482324 Vib (V=0) 2 0.266256D+01 0.425300 0.979289 Vib (V=0) 3 0.197102D+01 0.294692 0.678553 Vib (V=0) 4 0.171506D+01 0.234280 0.539451 Vib (V=0) 5 0.152024D+01 0.181912 0.418869 Vib (V=0) 6 0.141886D+01 0.151938 0.349850 Vib (V=0) 7 0.131406D+01 0.118614 0.273119 Vib (V=0) 8 0.125868D+01 0.099915 0.230063 Vib (V=0) 9 0.124771D+01 0.096115 0.221312 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059037 0.135937 Vib (V=0) 12 0.112499D+01 0.051149 0.117776 Vib (V=0) 13 0.110318D+01 0.042647 0.098198 Vib (V=0) 14 0.107565D+01 0.031669 0.072922 Vib (V=0) 15 0.105947D+01 0.025087 0.057765 Vib (V=0) 16 0.105740D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750746D+06 5.875493 13.528822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009403 0.000010706 -0.000007482 2 6 -0.000018085 0.000016919 0.000019009 3 1 -0.000003028 0.000000770 -0.000000946 4 1 0.000009950 0.000000989 0.000004143 5 6 -0.000016689 -0.000025074 -0.000021696 6 1 0.000000543 0.000000651 0.000000487 7 6 -0.000023338 -0.000025565 -0.000003342 8 1 0.000002097 0.000000790 0.000000032 9 6 -0.000007565 -0.000000117 -0.000002236 10 6 0.000005824 0.000014743 0.000003000 11 16 0.000017173 -0.000006510 0.000018959 12 8 0.000015471 0.000017726 -0.000017814 13 6 -0.000004352 -0.000006012 -0.000000213 14 6 0.000006959 0.000000939 0.000002077 15 1 0.000000331 -0.000000535 -0.000000438 16 1 -0.000000845 -0.000000493 -0.000000672 17 1 0.000000795 0.000000061 0.000000138 18 1 -0.000001424 -0.000000956 -0.000000335 19 8 0.000006781 0.000000966 0.000007329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025565 RMS 0.000010311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114335 RMS 0.000015094 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 --- -0.07509 0.00215 0.01082 0.01162 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02976 0.04214 0.04429 0.04713 Eigenvalues --- 0.05448 0.07221 0.07904 0.08497 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10662 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18495 0.22375 0.25906 0.26451 0.26827 Eigenvalues --- 0.26896 0.27040 0.27594 0.27924 0.28068 Eigenvalues --- 0.28523 0.36632 0.37090 0.39171 0.44801 Eigenvalues --- 0.50192 0.53855 0.62495 0.75612 0.76645 Eigenvalues --- 0.81645 Eigenvectors required to have negative eigenvalues: R8 R14 D24 D6 R1 1 -0.76450 0.23272 -0.18909 0.18344 -0.16947 D8 R5 R3 D10 D25 1 0.16458 0.16236 0.15573 -0.15011 -0.14108 Angle between quadratic step and forces= 87.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045711 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 0.00000 0.00000 0.00006 0.00006 2.66454 R2 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R3 2.62156 0.00002 0.00000 -0.00004 -0.00004 2.62153 R4 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R5 2.63218 0.00002 0.00000 -0.00003 -0.00003 2.63214 R6 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R7 2.81135 0.00000 0.00000 -0.00003 -0.00003 2.81132 R8 3.62374 -0.00004 0.00000 0.00051 0.00051 3.62425 R9 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06064 R10 2.79570 0.00000 0.00000 -0.00002 -0.00002 2.79568 R11 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R13 2.53482 0.00001 0.00000 0.00002 0.00002 2.53484 R14 2.78086 0.00001 0.00000 -0.00007 -0.00007 2.78079 R15 2.69536 0.00000 0.00000 -0.00002 -0.00002 2.69534 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08361 0.00000 0.00000 -0.00005 -0.00005 2.08356 A2 2.08925 0.00001 0.00000 0.00004 0.00004 2.08930 A3 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A4 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A5 2.05871 -0.00001 0.00000 0.00001 0.00001 2.05872 A6 2.11112 0.00001 0.00000 0.00004 0.00004 2.11117 A7 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A8 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A9 1.67344 -0.00002 0.00000 -0.00005 -0.00005 1.67340 A10 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A11 1.66847 0.00002 0.00000 -0.00006 -0.00006 1.66841 A12 1.63234 -0.00001 0.00000 0.00002 0.00002 1.63235 A13 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A14 2.08792 0.00000 0.00000 0.00006 0.00006 2.08798 A15 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A16 2.01004 0.00000 0.00000 0.00003 0.00003 2.01007 A17 2.10677 0.00000 0.00000 -0.00002 -0.00002 2.10675 A18 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A19 2.01140 0.00000 0.00000 0.00004 0.00004 2.01144 A20 2.11889 0.00000 0.00000 -0.00002 -0.00002 2.11887 A21 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A22 2.28095 0.00001 0.00000 0.00014 0.00014 2.28108 A23 2.09602 -0.00011 0.00000 -0.00019 -0.00019 2.09583 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A26 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -0.01107 0.00000 0.00000 0.00027 0.00027 -0.01080 D2 -2.99131 0.00000 0.00000 0.00000 0.00000 -2.99131 D3 3.00264 0.00000 0.00000 0.00020 0.00020 3.00284 D4 0.02239 0.00000 0.00000 -0.00006 -0.00006 0.02233 D5 -3.04095 0.00000 0.00000 0.00001 0.00001 -3.04095 D6 0.49183 0.00000 0.00000 -0.00027 -0.00027 0.49156 D7 -0.02870 0.00000 0.00000 -0.00006 -0.00006 -0.02877 D8 -2.77911 0.00000 0.00000 -0.00034 -0.00034 -2.77944 D9 2.91655 0.00000 0.00000 0.00002 0.00002 2.91657 D10 -0.53195 0.00000 0.00000 0.00013 0.00013 -0.53181 D11 1.16868 -0.00002 0.00000 0.00012 0.00012 1.16880 D12 -0.06279 0.00000 0.00000 -0.00024 -0.00024 -0.06303 D13 2.77190 0.00000 0.00000 -0.00013 -0.00013 2.77177 D14 -1.81066 -0.00002 0.00000 -0.00014 -0.00014 -1.81080 D15 0.51180 0.00000 0.00000 0.00015 0.00015 0.51195 D16 -2.61786 0.00000 0.00000 0.00038 0.00038 -2.61748 D17 -2.92536 0.00001 0.00000 0.00025 0.00025 -2.92510 D18 0.22817 0.00000 0.00000 0.00049 0.00049 0.22865 D19 -1.21254 0.00003 0.00000 0.00020 0.00020 -1.21234 D20 1.94099 0.00002 0.00000 0.00043 0.00043 1.94142 D21 -1.12047 0.00001 0.00000 0.00009 0.00009 -1.12037 D22 3.03346 0.00001 0.00000 0.00009 0.00009 3.03355 D23 0.97743 0.00001 0.00000 0.00008 0.00008 0.97750 D24 -0.47678 0.00000 0.00000 0.00053 0.00053 -0.47625 D25 2.64891 0.00000 0.00000 0.00072 0.00072 2.64963 D26 3.04008 0.00000 0.00000 0.00027 0.00027 3.04035 D27 -0.11741 0.00000 0.00000 0.00046 0.00046 -0.11695 D28 -0.01249 0.00000 0.00000 -0.00045 -0.00045 -0.01294 D29 -3.13784 0.00000 0.00000 -0.00064 -0.00064 -3.13848 D30 3.11671 0.00001 0.00000 -0.00069 -0.00069 3.11602 D31 -0.00864 0.00000 0.00000 -0.00088 -0.00088 -0.00952 D32 3.12237 0.00000 0.00000 -0.00019 -0.00019 3.12218 D33 -0.02130 0.00000 0.00000 -0.00023 -0.00023 -0.02153 D34 -0.00618 0.00000 0.00000 0.00006 0.00006 -0.00612 D35 3.13334 0.00000 0.00000 0.00002 0.00002 3.13336 D36 0.02002 0.00000 0.00000 -0.00017 -0.00017 0.01985 D37 -3.13190 0.00000 0.00000 -0.00018 -0.00018 -3.13208 D38 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D39 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D40 -1.84494 0.00002 0.00000 -0.00001 -0.00001 -1.84495 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-7.352663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3873 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3929 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4877 -DE/DX = 0.0 ! ! R8 R(5,12) 1.9176 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4794 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,14) 1.34 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4716 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4263 -DE/DX = 0.0 ! ! R16 R(13,17) 1.08 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3819 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7054 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.5008 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.4229 -DE/DX = 0.0 ! ! A5 A(1,2,5) 117.9552 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.9586 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.9701 -DE/DX = 0.0 ! ! A8 A(2,5,9) 119.5465 -DE/DX = 0.0 ! ! A9 A(2,5,12) 95.8813 -DE/DX = 0.0 ! ! A10 A(6,5,9) 117.2142 -DE/DX = 0.0 ! ! A11 A(6,5,12) 95.5961 -DE/DX = 0.0 ! ! A12 A(9,5,12) 93.5261 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.4419 -DE/DX = 0.0 ! ! A14 A(1,7,10) 119.6291 -DE/DX = 0.0 ! ! A15 A(8,7,10) 116.2516 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.1668 -DE/DX = 0.0 ! ! A17 A(5,9,14) 120.709 -DE/DX = 0.0 ! ! A18 A(10,9,14) 124.1204 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.2447 -DE/DX = 0.0 ! ! A20 A(7,10,13) 121.4033 -DE/DX = 0.0 ! ! A21 A(9,10,13) 123.3452 -DE/DX = 0.0 ! ! A22 A(12,11,19) 130.6886 -DE/DX = 0.0 ! ! A23 A(5,12,11) 120.0931 -DE/DX = -0.0001 ! ! A24 A(10,13,17) 123.297 -DE/DX = 0.0 ! ! A25 A(10,13,18) 123.6914 -DE/DX = 0.0 ! ! A26 A(17,13,18) 113.0094 -DE/DX = 0.0 ! ! A27 A(9,14,15) 123.4149 -DE/DX = 0.0 ! ! A28 A(9,14,16) 123.5076 -DE/DX = 0.0 ! ! A29 A(15,14,16) 113.0775 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.6341 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -171.3895 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 172.0386 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 1.2831 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -174.2338 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 28.1796 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -1.6445 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -159.2311 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 167.1059 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) -30.4783 -DE/DX = 0.0 ! ! D11 D(1,2,5,12) 66.9602 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) -3.5977 -DE/DX = 0.0 ! ! D13 D(4,2,5,9) 158.8182 -DE/DX = 0.0 ! ! D14 D(4,2,5,12) -103.7434 -DE/DX = 0.0 ! ! D15 D(2,5,9,10) 29.324 -DE/DX = 0.0 ! ! D16 D(2,5,9,14) -149.9924 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) -167.6106 -DE/DX = 0.0 ! ! D18 D(6,5,9,14) 13.0729 -DE/DX = 0.0 ! ! D19 D(12,5,9,10) -69.4732 -DE/DX = 0.0 ! ! D20 D(12,5,9,14) 111.2104 -DE/DX = 0.0 ! ! D21 D(2,5,12,11) -64.198 -DE/DX = 0.0 ! ! D22 D(6,5,12,11) 173.8044 -DE/DX = 0.0 ! ! D23 D(9,5,12,11) 56.0024 -DE/DX = 0.0 ! ! D24 D(1,7,10,9) -27.3178 -DE/DX = 0.0 ! ! D25 D(1,7,10,13) 151.7715 -DE/DX = 0.0 ! ! D26 D(8,7,10,9) 174.1838 -DE/DX = 0.0 ! ! D27 D(8,7,10,13) -6.7269 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) -0.7155 -DE/DX = 0.0 ! ! D29 D(5,9,10,13) -179.785 -DE/DX = 0.0 ! ! D30 D(14,9,10,7) 178.5745 -DE/DX = 0.0 ! ! D31 D(14,9,10,13) -0.4949 -DE/DX = 0.0 ! ! D32 D(5,9,14,15) 178.8986 -DE/DX = 0.0 ! ! D33 D(5,9,14,16) -1.2203 -DE/DX = 0.0 ! ! D34 D(10,9,14,15) -0.354 -DE/DX = 0.0 ! ! D35 D(10,9,14,16) 179.5271 -DE/DX = 0.0 ! ! D36 D(7,10,13,17) 1.147 -DE/DX = 0.0 ! ! D37 D(7,10,13,18) -179.4446 -DE/DX = 0.0 ! ! D38 D(9,10,13,17) -179.8391 -DE/DX = 0.0 ! ! D39 D(9,10,13,18) -0.4308 -DE/DX = 0.0 ! ! D40 D(19,11,12,5) -105.7071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|ST3515|25-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,1.9686537832,0.0713552525,-0.1736032949|C,2. 4496558838,0.6421485945,-1.3697965046|H,1.7266462163,0.719704306,0.669 065336|H,2.5687271326,1.7165353287,-1.4565257169|C,2.575816171,-0.1849 584705,-2.4834006127|H,2.7395721417,0.2335180276,-3.4783441612|C,1.664 8380957,-1.2815707735,-0.1310394557|H,1.2047204202,-1.7168364059,0.756 6016741|C,2.8800232131,-1.6288737538,-2.2941177321|C,2.3780248107,-2.2 19828021,-1.0253120988|S,-0.0689192841,-1.2006292723,-1.6794742587|O,0 .6968944516,-0.4897457652,-2.7156602409|C,2.5636203018,-3.5042288465,- 0.6859896016|C,3.5721377911,-2.3092249092,-3.2180466137|H,3.832344849, -3.3541901886,-3.117468728|H,3.9260089941,-1.8714804053,-4.1404896256| H,2.1964786174,-3.9332690664,0.2346654992|H,3.0854736512,-4.2179341624 ,-1.3055316909|O,-0.5910348405,-2.5277336086,-1.6552199033||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=1.708e-009|RMSF=1.031e-005| ZeroPoint=0.1312652|Thermal=0.1415189|Dipole=0.4348519,0.415046,0.4671 079|DipoleDeriv=0.1924503,0.2941994,-0.2155144,0.4711199,0.4273201,-0. 4084907,-0.2708509,-0.3232036,0.3286758,-0.6897731,-0.1569546,0.214122 7,-0.0004737,-0.5717768,-0.1904757,0.344403,0.2691221,-0.9865488,0.122 3527,-0.0153343,-0.0365808,-0.0055112,0.1536136,0.0956428,0.0242017,0. 141963,0.1923287,0.1980429,0.0522044,-0.0007092,0.0647172,0.3617141,0. 0268421,0.0190462,-0.0311091,0.0916776,0.4425364,0.0027644,0.3891513,- 0.3968306,0.1549423,0.5361315,-0.0754576,-0.0214412,0.3556996,0.077885 4,0.0068179,0.0053254,0.0370422,0.1006102,-0.0830991,-0.0581653,-0.107 5114,0.249247,-0.7997679,-0.2753518,0.0731872,-0.3395036,-0.655864,0.2 445414,-0.3083748,-0.2958368,-0.3592952,0.1714976,0.0405688,-0.0893373 ,0.0113861,0.0973581,-0.0812418,0.0058718,-0.0356711,0.2714342,-0.0358 893,0.0356922,-0.0103604,0.0662631,0.056397,-0.0877457,0.1184694,-0.14 96944,-0.0845317,0.2787724,-0.0740719,-0.0435405,-0.1121018,0.1011363, 0.0348374,-0.1119061,0.3649172,-0.0058878,1.1756096,0.3383415,0.013627 9,0.8841414,1.267228,0.1964064,0.4984671,-0.060424,1.1494227,-0.346837 3,-0.0877793,-0.2994073,0.1983971,-0.5480647,-0.1324226,-0.1253874,0.3 702335,-0.6608041,-0.4156226,0.1059682,-0.0579615,0.0455586,-0.5118452 ,0.0757582,0.0004236,-0.0009674,-0.398474,-0.4148105,0.0009059,0.08063 93,0.0610735,-0.3511512,-0.067746,-0.0028385,0.0320013,-0.3865333,0.19 53182,-0.025114,-0.0099739,-0.1032542,0.2029379,0.1534962,0.0451504,0. 0182691,0.0898369,0.19763,0.0131668,-0.0572546,0.0545037,0.1238986,-0. 0761206,-0.0907493,-0.0032384,0.3143022,0.1609267,0.0556566,-0.0373339 ,0.0146599,0.1986564,-0.067991,0.0035414,-0.1431384,0.2812686,0.165524 ,-0.1059445,0.0790564,-0.0235036,0.2372211,-0.0163871,0.0078085,0.1004 837,0.0724679,-0.6758352,-0.2057102,0.0029165,-0.9276934,-0.8443609,-0 .1519383,-0.023647,-0.1247264,-0.514255|Polar=89.3483614,13.8882463,12 4.2415703,-20.2658362,-8.4288951,102.5719611|HyperPolar=-566.3194142,- 71.476083,161.8249931,210.4124534,-199.9744013,-5.2846403,38.6898294,- 74.4380388,-135.4071335,-77.3443245|PG=C01 [X(C8H8O2S1)]|NImag=1||0.21 833723,0.08870896,0.66134458,-0.14081486,0.00523030,0.55440662,-0.0920 1577,-0.01454323,0.08177553,0.19003170,-0.04920554,-0.12401824,0.12961 286,0.06582759,0.60752491,0.06366611,0.02132081,-0.23929504,-0.1170656 7,0.04184753,0.61210546,-0.05346085,0.02106189,0.03168618,0.00240814,0 .00435997,0.01140625,0.03867427,0.02496777,-0.09844589,-0.08501371,-0. 00247121,0.00667211,0.00504578,-0.02347844,0.12963974,0.02848729,-0.08 607171,-0.14373886,0.01418412,-0.00890868,-0.03541685,-0.04625786,0.10 189224,0.17986596,0.00063143,-0.01356648,0.00845221,-0.03801294,-0.020 70170,-0.00547641,-0.00096459,-0.00005200,-0.00006013,0.02707253,-0.00 802499,-0.02199499,0.01516311,-0.01980725,-0.21815139,0.01545575,0.000 08152,0.00062295,0.00035811,0.02899313,0.27052571,0.00663938,0.0275565 8,-0.00852663,-0.00025646,0.01446689,-0.03747822,-0.00006955,0.0007352 2,-0.00038817,-0.00951710,-0.01587691,0.05215708,0.01868691,0.04206709 ,-0.01537400,-0.07299895,0.03802804,0.09662549,0.00520370,-0.00108897, 0.00266424,0.00840473,-0.00185483,0.00081911,0.10349536,0.01763213,0.0 5396343,-0.03726730,0.00144906,-0.19121016,-0.11145085,0.00046397,-0.0 0124792,0.00133567,0.00445304,-0.03135177,-0.02579589,-0.09161870,0.55 900137,0.03336904,0.03351263,-0.08781941,0.00915755,-0.17750510,-0.246 53242,0.00406545,0.00049882,-0.00124059,0.00413526,-0.01398311,-0.0015 0495,-0.12630378,0.06311874,0.61039019,0.00532786,-0.00120650,0.001506 79,0.00542258,0.00102667,0.00552360,-0.00047094,0.00019480,-0.00033546 ,-0.00132319,0.00025620,-0.00031400,-0.03873965,-0.01031204,0.02518998 ,0.03543663,0.00024853,-0.00234328,-0.00056267,0.00329779,0.00555106,- 0.01621178,0.00015434,0.00022715,-0.00025311,-0.00008035,0.00043753,-0 .00086794,-0.01044325,-0.05988659,0.06564929,0.00988461,0.08428489,0.0 0166877,0.00002579,-0.00301748,0.00621766,0.00024519,-0.03410788,0.000 20899,0.00011066,-0.00032798,-0.00015982,-0.00062482,-0.00021324,0.023 66967,0.06332405,-0.18798105,-0.03438980,-0.07535361,0.23141802,-0.054 65028,-0.03770804,-0.01934095,-0.01302525,-0.01790295,0.05664432,0.009 39942,0.00300651,0.00212956,0.00412536,-0.00004612,0.00232774,-0.03503 928,-0.02181288,-0.02176466,0.00063803,0.00067800,-0.00110153,0.212392 01,-0.06061753,-0.38127557,-0.03281728,-0.03583492,-0.03010475,0.08722 051,-0.00026403,-0.03431042,-0.00850645,0.00103218,0.00084476,0.001123 41,-0.02485316,-0.03147810,-0.02416384,-0.00039974,0.00085678,-0.00147 924,0.02361730,0.70823198,0.02525771,0.05530888,-0.08460382,-0.0002324 7,0.03454185,0.02774709,-0.00077387,-0.02282402,0.00065232,0.00305576, 0.00093943,-0.00180548,-0.01800878,-0.01410839,-0.02476504,0.00041904, 0.00042899,-0.00040608,-0.19572960,-0.02344203,0.39840032,-0.00320203, -0.01390907,0.01065275,0.00515380,-0.00207287,-0.00230605,-0.00128208, 0.00012433,-0.00093682,-0.00015138,-0.00009330,0.00023926,0.00283178,0 .00152430,0.00128343,-0.00058119,-0.00018023,0.00014273,-0.06553839,-0 .02896070,0.06337332,0.07362142,-0.01594361,-0.02554173,0.02466084,-0. 00079623,-0.00275402,-0.00062519,-0.00023303,-0.00066213,0.00025560,-0 .00017993,-0.00016059,0.00037424,0.00005113,0.00013369,0.00002854,0.00 007487,-0.00002858,0.00004730,-0.03112145,-0.06319289,0.05901868,0.037 56271,0.08874845,0.00547676,0.01169200,-0.00250699,0.00242487,-0.00078 953,0.00103565,-0.00106159,0.00011287,0.00043632,0.00001950,0.00006484 ,0.00014677,0.00078253,-0.00011036,0.00014352,-0.00041522,0.00003205,- 0.00016100,0.06507849,0.06105675,-0.15716095,-0.08696168,-0.06993318,0 .19055394,-0.00457200,-0.00267633,0.00348844,0.00522643,0.00666058,-0. 00423025,-0.00033060,0.00000428,-0.00011024,0.00458474,-0.00058535,0.0 0131132,-0.05331742,0.03513005,-0.00249088,0.00670405,-0.00069295,0.00 013969,-0.00210881,0.00397647,0.02433406,0.00013222,0.00101823,0.00124 815,0.35542401,0.00058986,-0.00386256,-0.00175954,0.01021222,-0.038486 69,-0.02053023,-0.00023797,0.00012863,0.00008709,0.00125022,-0.0009708 1,-0.00086339,0.02046678,-0.22860651,0.03198272,0.00329313,-0.02287105 ,0.01253593,0.00341648,0.00839714,-0.01003703,0.00198618,-0.00123605,- 0.00073639,-0.17668277,0.61628600,0.00008296,-0.00620286,0.00026957,0. 00589196,-0.02549038,-0.00494793,-0.00032815,0.00023133,0.00007599,0.0 0061194,-0.00095738,-0.00187320,-0.00762195,0.03685347,-0.05954291,-0. 00332789,0.02570453,-0.00614388,0.02171414,0.00041075,-0.03005777,0.00 041817,-0.00129445,-0.00072252,-0.28091691,0.08307536,0.64271828,0.003 38590,0.00359668,0.00046315,-0.00110654,0.00015030,-0.00263586,0.00367 500,-0.00187092,0.00163548,-0.00019164,0.00011133,-0.00001067,0.010227 51,-0.00075719,0.00266404,0.00009548,0.00092138,-0.00009400,-0.0968260 8,0.06237905,0.06886120,-0.00699573,0.00713650,0.01749978,-0.08333008, -0.03088857,0.04718648,0.26280906,0.00876117,-0.05355301,-0.01488181,0 .00352577,-0.00481257,-0.00794926,-0.00145520,-0.00208463,-0.00007488, -0.00047135,0.00001084,-0.00019428,-0.00588819,-0.02115392,0.03119823, 0.00103277,-0.00272551,0.00025369,0.05122635,-0.11717827,-0.07586172,0 .00139118,0.00545527,-0.00273615,-0.02272349,-0.08718225,0.04706329,-0 .12753613,0.85802241,-0.00528423,-0.03001945,0.00982132,0.00229433,-0. 00107957,-0.01410831,0.00296088,-0.00059859,0.00068327,-0.00043001,-0. 00012937,-0.00018641,0.00582392,0.02809067,-0.00320738,0.00120094,-0.0 0043369,0.00087341,0.06131311,-0.06179387,-0.12943469,0.01929065,-0.01 312270,-0.02308635,0.04481224,0.06556158,-0.18651282,-0.14257115,-0.12 338690,0.48802405,-0.01349967,-0.01596061,-0.00488289,0.00021061,0.001 68164,-0.00270436,-0.00071800,0.00003085,-0.00049029,-0.00037017,-0.00 077007,-0.00005790,-0.01574239,-0.00764955,0.00841695,-0.00275375,-0.0 0032087,-0.00035188,-0.00495874,0.00352730,0.00017226,0.00097835,0.001 21167,-0.00374766,-0.00320209,-0.00090167,0.00179467,-0.01562684,0.010 24235,0.00063652,0.25380074,-0.00180981,0.00560750,-0.00951534,-0.0023 3279,0.00191979,0.01358677,0.00027219,-0.00083632,-0.00064317,0.000036 04,-0.00088665,0.00005845,-0.02831202,-0.00425264,-0.00639932,-0.00001 915,-0.00018905,0.00048354,-0.00395674,-0.01344774,-0.00134219,0.00336 295,0.00166265,0.00086682,0.00328250,-0.00094218,-0.00144669,0.0041421 9,0.00064387,0.00478119,0.26622760,0.53185616,-0.02591448,-0.05032802, 0.02555792,0.01119023,-0.00700290,-0.05274353,-0.00211729,-0.00043247, -0.00165074,-0.00164293,-0.00037343,-0.00037465,0.05222579,0.03092807, 0.02666255,0.00095965,-0.00063155,0.00184552,0.04069022,0.03142901,0.0 1810687,-0.00717870,0.00162484,-0.00831401,-0.00447814,0.00219522,-0.0 0153935,-0.01269371,0.00633830,-0.00045431,-0.12781061,-0.14334041,0.1 7054080,-0.02398715,-0.05646262,0.03931279,0.00795362,-0.02732057,-0.0 9625508,-0.00219791,0.00028970,-0.00083697,-0.00348408,0.00112227,-0.0 0126145,0.07069757,0.04594098,0.04933350,-0.00981284,-0.00388593,0.003 99149,0.04791309,0.03614045,0.02711904,-0.00377087,-0.00000590,-0.0014 2792,-0.02964960,0.01815634,-0.00365030,-0.00590332,0.00147183,-0.0069 7371,-0.11963818,-0.08327803,0.06833591,0.07402108,-0.00989960,-0.0237 1978,0.01541263,-0.00204607,-0.00815372,-0.03953176,-0.00052198,0.0001 2298,-0.00014700,-0.00078258,-0.00022950,-0.00016559,0.03851633,0.0078 7989,0.02234866,-0.00506751,-0.00136405,0.00122230,0.01871338,0.016418 84,0.01682109,-0.00072151,0.00001227,-0.00038537,0.00452759,0.00114926 ,0.00049998,-0.00116099,-0.00089699,-0.00092465,-0.09133948,-0.1051233 1,0.09184947,0.06409025,0.12302696,0.00419427,0.01542105,-0.01621492,- 0.01321036,-0.00209630,0.01654184,0.00060447,0.00039184,0.00093189,0.0 0091428,0.00002351,-0.00006228,-0.02961186,-0.01172262,-0.02077601,0.0 0439424,0.00170191,-0.00168249,-0.01523880,-0.00845006,-0.01907356,0.0 0014573,-0.00018098,0.00037166,-0.00140954,0.00015473,0.00168289,0.001 29560,0.00037138,-0.00037632,0.12960598,0.13741978,-0.16755182,-0.0855 7507,-0.12521781,0.21105434,-0.00145486,-0.00102441,0.00284703,0.00095 700,-0.00034814,-0.00208135,0.00018859,0.00020925,-0.00020085,-0.00014 693,-0.00006785,-0.00004089,0.00009933,0.00108270,0.00227810,0.0000584 8,-0.00037651,0.00013112,-0.00060332,0.02437551,0.00331377,-0.00086741 ,0.00066938,0.00028120,0.00552776,-0.00832977,0.00274181,-0.07019706,0 .06965312,-0.01438399,-0.00097191,-0.00051877,0.00038993,-0.00006939,- 0.00013566,-0.00053582,0.21508813,0.00270229,0.00547978,-0.00478581,-0 .00176518,0.00010549,0.00475650,-0.00017806,-0.00024702,0.00021346,0.0 0018887,0.00020656,0.00001603,-0.00046270,-0.00315671,-0.00069444,0.00 007651,-0.00010885,-0.00022712,0.02358788,-0.05413571,-0.01356331,0.00 065668,-0.00095700,-0.00032452,-0.00937611,-0.02473691,0.03536022,0.06 782846,-0.52376496,0.12415902,-0.00088697,-0.00289225,-0.00121166,0.00 051329,0.00061527,0.00022321,-0.11743198,0.78424086,0.00259710,0.00046 159,-0.00266554,-0.00073509,0.00081761,0.00314934,-0.00043424,-0.00015 601,-0.00004645,-0.00005412,-0.00009275,0.00003798,0.00020815,-0.00095 442,-0.00395915,-0.00035058,0.00065524,-0.00013806,0.00362274,-0.01799 609,0.00566057,0.00054616,-0.00060458,-0.00084215,0.00368528,0.0315730 0,-0.01876604,-0.01404480,0.12370627,-0.09567516,0.00000068,-0.0013062 2,-0.00025181,0.00125513,0.00104581,0.00002918,-0.10235207,-0.13118539 ,0.39319607,-0.00007199,-0.00064555,0.00020357,0.00144567,0.00078853,- 0.00126090,-0.00005663,-0.00000826,-0.00010355,-0.00023388,-0.00008660 ,0.00017068,-0.00669080,0.02240523,0.00833125,-0.00045759,0.00031724,- 0.00011727,-0.00006213,0.00022801,0.00129187,-0.00009250,0.00013750,-0 .00005264,-0.19606293,0.13620658,0.18476941,-0.00844213,-0.00249267,0. 02583011,0.00033489,-0.00055966,-0.00004182,0.00034040,0.00138434,0.00 007376,-0.00004802,0.00203137,0.00132584,0.32081137,-0.00070905,-0.000 71499,0.00101940,0.00030188,-0.00324571,0.00021176,-0.00006177,0.00003 934,-0.00006123,-0.00029540,0.00004911,-0.00057411,0.02514608,-0.04113 142,-0.01996964,0.00068767,-0.00159169,0.00017339,0.00056652,0.0002726 7,0.00199711,-0.00042448,0.00016592,0.00025392,0.13569576,-0.19449379, -0.17569634,0.00004221,0.01289948,-0.00487266,0.00026757,-0.00100067,- 0.00073490,-0.00049117,-0.00094123,0.00023911,-0.00124258,-0.00295315, 0.00409815,-0.17394193,0.51231084,0.00091899,0.00267626,-0.00198876,-0 .00152748,0.00122310,0.00451572,0.00004385,-0.00002778,0.00011653,0.00 018781,0.00005750,0.00008346,0.00853510,-0.02085743,0.00053606,0.00002 362,0.00044023,-0.00002768,0.00160349,-0.00108975,-0.00296494,0.000295 98,-0.00035774,-0.00023604,0.18423794,-0.17452404,-0.30581056,0.025013 17,0.00058533,-0.04119888,-0.00063767,0.00046805,-0.00114931,-0.001482 35,-0.00062979,0.00096905,0.00299061,-0.00198238,-0.00361724,-0.262557 60,0.10892069,0.56270950,0.00038553,0.00046115,-0.00024501,-0.00060283 ,0.00073006,0.00045223,0.00002123,0.00000622,0.00003936,-0.00029592,0. 00016941,0.00002538,0.00491231,0.00260404,0.00400002,-0.00008986,-0.00 015924,0.00005404,-0.00014884,-0.00037758,-0.00034826,-0.00004231,-0.0 0002227,0.00000406,-0.00284441,0.02130924,0.00502037,-0.00298292,-0.00 024642,-0.00061625,-0.00025221,0.00010558,0.00060031,0.00131097,-0.000 25791,-0.00016245,-0.00046029,0.00010469,0.00060776,-0.05082862,0.0413 2130,-0.00725034,0.04319111,0.00045748,0.00085763,-0.00078163,-0.00060 119,0.00056293,0.00140041,0.00007623,-0.00003640,-0.00000427,-0.000141 68,-0.00011664,0.00000269,0.00220922,-0.00156939,-0.00046758,-0.000049 91,0.00000309,0.00008413,-0.00063064,-0.00072544,-0.00022074,0.0000704 8,0.00005633,-0.00005218,0.01493320,-0.02573121,-0.00938802,-0.0001181 5,-0.00020947,-0.00087113,0.00037989,0.00032960,0.00067983,0.00045236, 0.00044713,-0.00042587,0.00014083,-0.00029547,0.00010343,0.04212533,-0 .21240005,0.01649931,-0.06154202,0.25288708,-0.00007171,-0.00020205,0. 00035540,-0.00012693,-0.00018668,-0.00026162,-0.00000597,0.00000101,-0 .00002871,-0.00021584,0.00006914,-0.00007714,0.00407921,0.00065762,0.0 0040621,-0.00004869,0.00001763,-0.00003208,-0.00006516,0.00027347,0.00 021726,-0.00007223,0.00001652,0.00001644,0.00991525,-0.02299990,0.0006 2766,-0.00079200,-0.00115566,-0.00157581,0.00004162,-0.00010308,0.0003 0995,0.00067684,-0.00022773,-0.00005465,0.00052875,-0.00002919,-0.0012 1773,-0.00809988,0.01831899,-0.03731039,-0.00585924,-0.01499555,0.0412 3013,-0.00031261,-0.00059441,0.00043494,0.00027242,-0.00056900,-0.0010 2075,0.00000333,0.00002007,0.00003359,0.00019618,0.00004038,-0.0000340 2,-0.00249935,0.00063909,-0.00031168,0.00010423,0.00054803,0.00002845, -0.00033321,0.00027522,0.00024439,0.00008455,0.00001963,0.00015817,-0. 00535410,-0.00192468,0.02368464,0.00557310,0.00271951,0.00371751,-0.00 024685,0.00015245,0.00008263,-0.00049913,-0.00033309,-0.00008128,-0.00 024918,0.00002215,-0.00025397,-0.05926120,-0.02644068,0.04937547,0.008 02632,0.00217302,0.00019721,0.05456665,0.00005057,0.00007019,0.0000055 2,-0.00001013,-0.00032499,0.00006069,-0.00001962,0.00000281,0.00002359 ,0.00011814,0.00004172,-0.00003218,-0.00012060,0.00030733,-0.00180128, 0.00038803,-0.00053268,-0.00029309,0.00005917,-0.00004030,-0.00033603, 0.00005847,-0.00003563,-0.00000276,0.00585670,0.00679240,-0.01151756,0 .00228409,-0.00022545,0.00044943,-0.00026975,0.00017892,-0.00013433,0. 00008568,-0.00029452,0.00034511,-0.00019670,0.00005459,0.00006453,-0.0 2803013,-0.06724013,0.06828147,-0.00372129,-0.01426815,0.02005150,0.02 338267,0.07569088,0.00009385,0.00032778,-0.00038294,-0.00022451,0.0005 6800,0.00045664,0.00006583,-0.00003709,-0.00002014,0.00006876,-0.00016 647,0.00009136,-0.00058679,-0.00223808,-0.00141803,0.00022767,-0.00033 638,0.00033432,-0.00049866,-0.00004713,-0.00043322,0.00018752,-0.00002 370,-0.00002076,0.01914469,0.00239684,-0.03063562,0.00449157,-0.000246 32,0.00041761,0.00033528,0.00030518,0.00057992,-0.00038864,0.00037631, -0.00053752,-0.00014308,-0.00030630,0.00020730,0.05011124,0.06556426,- 0.17412981,0.00355358,0.00909914,-0.00301696,-0.07610616,-0.07511528,0 .20880490,-0.00024660,-0.00072308,0.00037122,-0.00004527,-0.00003876,- 0.00067153,0.00015587,-0.00007519,0.00003775,0.00001025,-0.00000933,0. 00001099,0.00001006,0.00024870,-0.00001342,0.00022413,0.00005184,0.000 04774,-0.00285581,0.00030567,-0.00101572,0.00014730,0.00047089,0.00016 012,0.00594392,0.00180713,0.00365998,0.00705018,-0.00087404,-0.0007124 3,0.00040421,0.00142043,-0.00049399,-0.00062918,-0.00023559,0.00022015 ,-0.06191573,-0.02768514,0.05434768,-0.00017216,-0.00009195,-0.0002469 6,0.00023616,0.00021402,0.00007533,-0.00047581,-0.00019768,-0.00015683 ,0.05149985,-0.00045079,-0.00059270,0.00060891,0.00018898,-0.00004496, -0.00083530,0.00007495,-0.00003177,-0.00005843,-0.00002130,-0.00003995 ,-0.00000295,0.00005407,0.00017757,0.00069503,0.00010877,-0.00011448,0 .00008267,-0.00058501,-0.00081207,0.00015845,0.00051839,-0.00074544,-0 .00034353,0.00213669,-0.00201461,0.00144702,-0.00745070,-0.02486728,0. 03087504,0.00047251,0.00048973,0.00023648,-0.00042069,-0.00013874,-0.0 0006944,-0.02647335,-0.06293129,0.06163232,0.00009020,0.00007454,-0.00 034790,0.00001088,0.00009035,0.00009956,-0.00016371,-0.00007083,-0.000 00096,0.02633649,0.08647514,0.00027776,-0.00012849,-0.00039614,-0.0000 2816,-0.00011007,0.00012283,0.00009033,-0.00002946,0.00021177,0.000025 35,0.00006700,-0.00001790,-0.00028129,0.00000034,-0.00023545,0.0001064 9,0.00003972,-0.00004445,-0.00147489,-0.00028575,-0.00103958,0.0000948 8,-0.00034155,0.00043572,0.00321711,0.00192747,0.00133250,0.00422343,0 .01781613,-0.01005840,-0.00085368,-0.00024277,-0.00001870,0.00018266,- 0.00008528,0.00005894,0.05352910,0.06420089,-0.17609166,-0.00038252,0. 00009697,0.00017198,0.00018938,-0.00030691,0.00017558,-0.00014972,0.00 008714,-0.00034828,-0.07143464,-0.08468887,0.20168568,0.00062803,0.001 95469,-0.00069981,-0.00040317,0.00013190,0.00163705,-0.00029878,0.0002 3180,-0.00002816,0.00007018,0.00004958,0.00000560,-0.00036109,-0.00085 292,-0.00061051,-0.00009037,0.00003217,-0.00009874,0.00518869,0.000441 62,0.00169812,0.00006195,-0.00003589,-0.00002902,-0.00239757,-0.000321 10,-0.00169331,0.00067143,0.01200817,0.00479257,-0.00011867,-0.0000503 0,0.00066441,0.00088330,0.00031765,-0.00018987,-0.08398876,0.05981581, 0.05042859,-0.00019623,-0.00009760,0.00024998,0.00031635,-0.00005052,- 0.00008150,0.00028699,0.00020848,-0.00004201,0.00055377,0.00582432,0.0 1228793,0.07887372,0.00021368,0.00015324,-0.00019840,-0.00006470,0.000 14422,0.00018368,-0.00019562,-0.00001818,-0.00013349,-0.00001278,-0.00 005001,0.00001628,0.00015971,-0.00010386,-0.00029329,-0.00004393,0.000 04895,0.00005012,0.00161141,-0.00201508,0.00150815,-0.00004444,0.00005 795,0.00002048,-0.00063320,-0.00158940,0.00025845,0.01944720,-0.036613 51,-0.01411787,0.00063637,0.00036830,0.00032401,-0.00001448,0.00010376 ,-0.00011395,0.05889977,-0.11638749,-0.07263864,-0.00001527,-0.0010013 3,0.00060260,-0.00033557,0.00059653,0.00042763,-0.00001366,-0.00004846 ,0.00021746,0.00003908,0.00562075,0.00156589,-0.07942314,0.15127827,-0 .00032411,0.00019674,0.00065407,0.00014971,-0.00015121,-0.00045084,-0. 00018547,0.00011307,-0.00016188,-0.00000039,0.00000435,-0.00000170,0.0 0019629,0.00042220,0.00023090,-0.00004751,-0.00002823,0.00004503,0.002 69076,0.00176576,0.00148144,-0.00001409,0.00002498,-0.00011716,-0.0016 1811,-0.00020661,-0.00036703,-0.00026370,-0.00070959,0.00605774,0.0006 1625,0.00076223,0.00053039,-0.00003082,-0.00015890,-0.00014834,0.05122 745,-0.07466582,-0.09942849,0.00029172,0.00084718,-0.00085956,0.000018 45,-0.00019860,0.00024103,0.00010400,-0.00016870,0.00022637,0.01545317 ,-0.00944192,-0.01573157,-0.06824569,0.08232208,0.10785481,0.00008901, 0.00116592,0.00016545,-0.00086922,-0.00122577,-0.00025181,0.00005086,- 0.00004041,0.00014931,0.00007932,0.00052178,0.00001256,0.00082244,-0.0 0056701,-0.00072683,0.00030819,0.00000534,0.00001278,-0.00350416,-0.00 498867,-0.00302978,-0.00048736,-0.00001426,0.00056181,-0.00037396,0.00 059194,-0.00003843,-0.00188613,-0.00034549,-0.00170080,-0.07763056,-0. 15816546,0.00722838,-0.00348200,-0.01505028,0.00456918,-0.00094689,0.0 0025794,-0.00040078,-0.00025613,-0.00023217,0.00022639,0.00014798,-0.0 0009807,-0.00007519,0.00011830,0.00007409,-0.00013304,0.00010540,-0.00 025067,0.00038052,0.00031991,-0.00021026,-0.00001815,0.08739601,0.0023 2840,0.00858633,-0.00413006,-0.00453057,-0.00117304,0.00604447,0.00010 049,0.00046515,0.00069673,0.00023403,0.00121309,0.00002347,-0.00205539 ,-0.00631447,-0.00375503,0.00007480,0.00034644,-0.00066112,-0.01272012 ,-0.00630574,-0.00898804,-0.00084888,-0.00097854,0.00131412,0.00014761 ,-0.00002959,0.00109039,0.00174359,-0.00176441,-0.00256706,-0.16657869 ,-0.41348697,0.03858456,0.00361560,-0.00891457,-0.00801398,0.00111553, 0.00186451,0.00077643,0.00006586,0.00090205,0.00006166,-0.00016049,-0. 00047841,-0.00003339,0.00004706,-0.00005743,-0.00033722,-0.00096340,-0 .00052380,0.00041756,-0.00018476,-0.00054460,-0.00072867,0.17857231,0. 42719511,-0.00032061,-0.00077816,0.00009221,0.00012008,-0.00000210,-0. 00033221,0.00010142,-0.00001373,0.00004624,0.00008595,0.00000186,-0.00 000620,0.00215937,-0.00022649,0.00061266,-0.00032246,0.00000938,-0.000 23288,-0.00260031,-0.00320835,-0.00052088,0.00079926,0.00043267,0.0000 2829,-0.00028016,0.00016761,0.00021272,-0.00022767,-0.00013629,-0.0000 0378,-0.00008335,0.00560537,-0.01008768,0.00767400,0.01789760,-0.00516 040,-0.00052085,0.00004691,0.00041946,0.00021634,0.00016797,0.00019090 ,-0.00008357,-0.00015661,-0.00000454,-0.00010322,0.00003226,-0.0001752 1,0.00036156,-0.00004602,-0.00021269,-0.00004555,-0.00000146,-0.000055 23,-0.00693041,-0.01979274,0.01518967||-0.00000940,-0.00001071,0.00000 748,0.00001808,-0.00001692,-0.00001901,0.00000303,-0.00000077,0.000000 95,-0.00000995,-0.00000099,-0.00000414,0.00001669,0.00002507,0.0000217 0,-0.00000054,-0.00000065,-0.00000049,0.00002334,0.00002557,0.00000334 ,-0.00000210,-0.00000079,-0.00000003,0.00000756,0.00000012,0.00000224, -0.00000582,-0.00001474,-0.00000300,-0.00001717,0.00000651,-0.00001896 ,-0.00001547,-0.00001773,0.00001781,0.00000435,0.00000601,0.00000021,- 0.00000696,-0.00000094,-0.00000208,-0.00000033,0.00000053,0.00000044,0 .00000084,0.00000049,0.00000067,-0.00000079,-0.00000006,-0.00000014,0. 00000142,0.00000096,0.00000033,-0.00000678,-0.00000097,-0.00000733|||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:20:15 2018.