Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7484. 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 17-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43344 -0.17028 0. C -0.30706 1.19075 -0.06747 C -1.6713 -0.1655 -2.07068 C -1.13806 -0.87613 -1.0299 H 0.09149 -0.74997 0.75937 H -1.112 -1.96163 -1.03657 H -2.03077 -0.66283 -2.97267 H 0.30447 1.73513 0.65481 C -1.98518 1.27683 -1.93543 C -1.25486 2.00189 -0.86221 C -1.4463 3.30175 -0.58926 C -2.89056 1.85539 -2.73831 H -2.14082 3.93007 -1.12747 H -0.91473 3.83046 0.18852 H -3.16933 2.89754 -2.67178 H -3.41429 1.32677 -3.52173 O 0.20587 0.35305 -2.82926 S 1.08514 1.15179 -2.00973 O 1.5653 2.48469 -2.11443 Add virtual bond connecting atoms O17 and C3 Dist= 3.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4337 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4792 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0909 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4823 calculate D2E/DX2 analytically ! ! R9 R(3,17) 2.09 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0858 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3413 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0803 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4432 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9737 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.2482 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3784 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.9968 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.8426 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.1628 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3658 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.2277 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 93.1476 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 116.6958 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 96.2554 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 88.9622 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.8301 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.9993 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.5898 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.8702 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.534 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 123.5905 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.7939 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 120.8846 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.3041 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 123.6292 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 123.3886 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.9807 calculate D2E/DX2 analytically ! ! A25 A(9,12,15) 123.5841 calculate D2E/DX2 analytically ! ! A26 A(9,12,16) 123.3777 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0378 calculate D2E/DX2 analytically ! ! A28 A(3,17,18) 118.5825 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 133.1072 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.1788 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 22.5158 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.5536 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -164.8591 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.1727 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.5765 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.6623 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.2585 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -21.7884 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 156.742 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 174.1352 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) -7.3345 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.1677 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -4.0041 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -22.8109 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 166.0173 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,1) 67.884 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,6) -103.2878 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 22.0088 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -157.1858 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -167.524 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 13.2814 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) -71.0431 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,12) 109.7623 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,18) -62.2558 calculate D2E/DX2 analytically ! ! D26 D(7,3,17,18) 175.7092 calculate D2E/DX2 analytically ! ! D27 D(9,3,17,18) 58.9634 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) 0.0611 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) -178.4298 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) 179.2283 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) 0.7374 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,15) 178.9151 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,16) -1.311 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,15) -0.2149 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,16) 179.5589 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,13) -178.7439 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,14) 1.7385 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,13) -0.3272 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,14) -179.8448 calculate D2E/DX2 analytically ! ! D40 D(3,17,18,19) -111.6168 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433437 -0.170279 0.000000 2 6 0 -0.307056 1.190745 -0.067468 3 6 0 -1.671298 -0.165496 -2.070675 4 6 0 -1.138060 -0.876126 -1.029903 5 1 0 0.091494 -0.749970 0.759372 6 1 0 -1.112004 -1.961634 -1.036567 7 1 0 -2.030771 -0.662833 -2.972671 8 1 0 0.304469 1.735133 0.654812 9 6 0 -1.985181 1.276830 -1.935434 10 6 0 -1.254861 2.001885 -0.862214 11 6 0 -1.446304 3.301746 -0.589258 12 6 0 -2.890560 1.855394 -2.738312 13 1 0 -2.140823 3.930072 -1.127474 14 1 0 -0.914727 3.830462 0.188522 15 1 0 -3.169331 2.897537 -2.671782 16 1 0 -3.414287 1.326773 -3.521730 17 8 0 0.205868 0.353051 -2.829264 18 16 0 1.085142 1.151791 -2.009727 19 8 0 1.565304 2.484685 -2.114428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368543 0.000000 3 C 2.412471 2.777298 0.000000 4 C 1.433671 2.426686 1.368409 0.000000 5 H 1.090064 2.146831 3.384998 2.174678 0.000000 6 H 2.178044 3.394788 2.146695 1.085841 2.478293 7 H 3.410404 3.853200 1.090945 2.148668 4.294153 8 H 2.145665 1.091792 3.865789 3.426051 2.496403 9 C 2.871922 2.512531 1.482268 2.484516 3.960111 10 C 2.477185 1.479156 2.516215 2.885257 3.466254 11 C 3.664435 2.454888 3.777166 4.212339 4.538725 12 C 4.199900 3.774872 2.452822 3.667577 5.283404 13 H 4.582493 3.462691 4.228919 4.910661 5.517809 14 H 4.033994 2.720827 4.652317 4.866868 4.724268 15 H 4.902553 4.229445 3.462312 4.589375 5.975793 16 H 4.850692 4.648152 2.714855 4.030282 5.910262 17 O 2.947426 2.931269 2.090000 2.560218 3.756068 18 S 2.844812 2.390001 3.055638 3.164669 3.503133 19 O 3.938858 3.061055 4.183416 4.447406 4.570978 6 7 8 9 10 6 H 0.000000 7 H 2.505896 0.000000 8 H 4.305026 4.935810 0.000000 9 C 3.472470 2.200053 3.487393 0.000000 10 C 3.969923 3.486658 2.191811 1.486901 0.000000 11 C 5.292921 4.662633 2.658419 2.490555 1.341937 12 C 4.541905 2.671260 4.662184 1.341291 2.493334 13 H 5.981549 4.950923 3.738148 2.777898 2.138503 14 H 5.923524 5.606103 2.468657 3.489713 2.136219 15 H 5.524316 3.750078 4.948201 2.138016 2.782431 16 H 4.721246 2.484777 5.607085 2.135690 3.491693 17 O 3.210657 2.460719 3.749488 2.540275 2.953247 18 S 3.932926 3.732162 2.837165 3.073766 2.741361 19 O 5.300898 4.855431 3.133724 3.754583 3.123214 11 12 13 14 15 11 C 0.000000 12 C 2.965846 0.000000 13 H 1.080198 2.731519 0.000000 14 H 1.080304 4.046130 1.801410 0.000000 15 H 2.732968 1.080834 2.123404 3.759645 0.000000 16 H 4.046340 1.080497 3.759167 5.126620 1.802696 17 O 4.054886 3.442844 4.604142 4.738687 4.229796 18 S 3.612237 4.102694 4.347881 4.000882 4.646126 19 O 3.473257 4.543123 4.098609 3.642149 4.785171 16 17 18 19 16 H 0.000000 17 O 3.812239 0.000000 18 S 4.749909 1.443173 0.000000 19 O 5.302602 2.627341 1.420607 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 0.107642 -1.328964 1.559003 2 6 0 0.234022 0.032060 1.491535 3 6 0 -1.130219 -1.324182 -0.511672 4 6 0 -0.596981 -2.034811 0.529100 5 1 0 0.632573 -1.908655 2.318375 6 1 0 -0.570924 -3.120319 0.522436 7 1 0 -1.489692 -1.821519 -1.413668 8 1 0 0.845547 0.576449 2.213815 9 6 0 -1.444103 0.118144 -0.376431 10 6 0 -0.713783 0.843200 0.696789 11 6 0 -0.905227 2.143060 0.969745 12 6 0 -2.349482 0.696708 -1.179309 13 1 0 -1.599747 2.771386 0.431529 14 1 0 -0.373650 2.671777 1.747525 15 1 0 -2.628254 1.738850 -1.112779 16 1 0 -2.873209 0.168086 -1.962727 17 8 0 0.746947 -0.805634 -1.270261 18 16 0 1.626220 -0.006893 -0.450724 19 8 0 2.106381 1.326001 -0.555425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963836 1.0751769 0.9196159 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 348.1940939216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669060839488E-02 A.U. after 21 cycles NFock= 20 Conv=0.34D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.09D-05 Max=9.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.00D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.22D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=2.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.37D-07 Max=4.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.15D-07 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.36D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=3.63D-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 -- -1.17288 -1.10736 -1.08096 -1.01491 -0.99128 Alpha occ. eigenvalues -- -0.90189 -0.84462 -0.77006 -0.74042 -0.71799 Alpha occ. eigenvalues -- -0.63255 -0.60682 -0.59743 -0.58050 -0.54154 Alpha occ. eigenvalues -- -0.53800 -0.52757 -0.52282 -0.50959 -0.49010 Alpha occ. eigenvalues -- -0.47317 -0.45284 -0.43953 -0.43297 -0.42713 Alpha occ. eigenvalues -- -0.40210 -0.37640 -0.34598 -0.31305 Alpha virt. eigenvalues -- -0.03216 -0.01044 0.02403 0.02995 0.04247 Alpha virt. eigenvalues -- 0.08736 0.10728 0.13658 0.13812 0.15212 Alpha virt. eigenvalues -- 0.16465 0.17896 0.19085 0.19659 0.20716 Alpha virt. eigenvalues -- 0.21201 0.21389 0.21588 0.21948 0.22380 Alpha virt. eigenvalues -- 0.22627 0.22707 0.23752 0.29103 0.30018 Alpha virt. eigenvalues -- 0.30506 0.31284 0.34153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.040749 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.293234 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.283659 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860423 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838540 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853157 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834640 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.991963 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.949644 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.347445 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.333064 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840317 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839631 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840524 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842309 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.608821 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.835471 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.606144 Mulliken charges: 1 1 C -0.040749 2 C -0.293234 3 C 0.039736 4 C -0.283659 5 H 0.139577 6 H 0.161460 7 H 0.146843 8 H 0.165360 9 C 0.008037 10 C 0.050356 11 C -0.347445 12 C -0.333064 13 H 0.159683 14 H 0.160369 15 H 0.159476 16 H 0.157691 17 O -0.608821 18 S 1.164529 19 O -0.606144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098828 2 C -0.127874 3 C 0.186579 4 C -0.122199 9 C 0.008037 10 C 0.050356 11 C -0.027393 12 C -0.015897 17 O -0.608821 18 S 1.164529 19 O -0.606144 APT charges: 1 1 C -0.040749 2 C -0.293234 3 C 0.039736 4 C -0.283659 5 H 0.139577 6 H 0.161460 7 H 0.146843 8 H 0.165360 9 C 0.008037 10 C 0.050356 11 C -0.347445 12 C -0.333064 13 H 0.159683 14 H 0.160369 15 H 0.159476 16 H 0.157691 17 O -0.608821 18 S 1.164529 19 O -0.606144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098828 2 C -0.127874 3 C 0.186579 4 C -0.122199 9 C 0.008037 10 C 0.050356 11 C -0.027393 12 C -0.015897 17 O -0.608821 18 S 1.164529 19 O -0.606144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6136 Y= -0.8985 Z= 1.6284 Tot= 1.9584 N-N= 3.481940939216D+02 E-N=-6.247306179657D+02 KE=-3.453926262683D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.473 17.248 119.636 25.990 4.592 69.382 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 -0.000015505 -0.000012036 -0.000015098 2 6 -0.005313943 0.000171399 0.007443113 3 6 -0.009121375 -0.002496901 0.003649053 4 6 0.000016769 0.000009487 0.000025518 5 1 0.000004831 -0.000002914 0.000015892 6 1 0.000001218 -0.000014186 -0.000008839 7 1 0.000008020 0.000003423 0.000012191 8 1 -0.000008481 -0.000014201 -0.000003317 9 6 -0.000013415 -0.000006397 -0.000004921 10 6 0.000012720 0.000000159 0.000010414 11 6 -0.000003855 0.000011390 -0.000002514 12 6 -0.000003923 -0.000000447 0.000001322 13 1 -0.000001006 0.000000093 0.000002152 14 1 -0.000000606 -0.000000621 -0.000004057 15 1 -0.000002840 0.000000029 0.000003790 16 1 0.000003668 0.000001383 -0.000001581 17 8 0.009126490 0.002496198 -0.003670242 18 16 0.005317015 -0.000118494 -0.007464740 19 8 -0.000005781 -0.000027365 0.000011863 ------------------------------------------------------------------- Cartesian Forces: Max 0.009126490 RMS 0.002559546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024690994 RMS 0.004146239 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 --- -0.00910 0.00141 0.00486 0.01032 0.01192 Eigenvalues --- 0.01681 0.01796 0.01923 0.02003 0.02103 Eigenvalues --- 0.02269 0.02804 0.03164 0.03809 0.04440 Eigenvalues --- 0.04507 0.06501 0.07922 0.08183 0.08543 Eigenvalues --- 0.08597 0.10184 0.10495 0.10694 0.10811 Eigenvalues --- 0.10940 0.13614 0.14163 0.14939 0.15525 Eigenvalues --- 0.17940 0.18427 0.26039 0.26386 0.26849 Eigenvalues --- 0.26894 0.27300 0.27930 0.27979 0.28050 Eigenvalues --- 0.33947 0.37155 0.37565 0.39545 0.46342 Eigenvalues --- 0.50360 0.58851 0.61630 0.73838 0.75579 Eigenvalues --- 0.77507 Eigenvectors required to have negative eigenvalues: R9 D15 D9 D2 D19 1 -0.74943 -0.22686 -0.22673 0.21954 0.20300 D10 D4 D20 D16 D40 1 -0.20124 0.18345 0.17890 -0.17720 0.10635 RFO step: Lambda0=9.335674181D-03 Lambda=-3.80272908D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.05845949 RMS(Int)= 0.00855886 Iteration 2 RMS(Cart)= 0.01190266 RMS(Int)= 0.00068381 Iteration 3 RMS(Cart)= 0.00003106 RMS(Int)= 0.00068353 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58617 -0.00021 0.00000 0.01943 0.01949 2.60566 R2 2.70925 0.00114 0.00000 -0.02549 -0.02550 2.68375 R3 2.05992 0.00001 0.00000 0.00040 0.00040 2.06032 R4 2.06319 -0.00001 0.00000 -0.00225 -0.00225 2.06094 R5 2.79520 0.00065 0.00000 0.00033 0.00037 2.79557 R6 2.58592 0.00138 0.00000 0.02659 0.02653 2.61245 R7 2.06159 -0.00001 0.00000 -0.00095 -0.00095 2.06064 R8 2.80108 0.00081 0.00000 0.00822 0.00818 2.80926 R9 3.94953 0.01759 0.00000 -0.27259 -0.27259 3.67694 R10 2.05194 0.00001 0.00000 -0.00161 -0.00161 2.05033 R11 2.80983 0.00168 0.00000 0.00033 0.00033 2.81017 R12 2.53467 0.00000 0.00000 -0.00169 -0.00169 2.53298 R13 2.53589 0.00001 0.00000 -0.00112 -0.00112 2.53477 R14 2.04128 0.00000 0.00000 -0.00085 -0.00085 2.04043 R15 2.04148 0.00000 0.00000 -0.00053 -0.00053 2.04095 R16 2.04248 0.00000 0.00000 0.00101 0.00101 2.04349 R17 2.04184 0.00000 0.00000 0.00015 0.00015 2.04200 R18 2.72720 -0.00108 0.00000 0.02831 0.02831 2.75551 R19 2.68456 -0.00003 0.00000 0.00617 0.00617 2.69073 A1 2.09394 0.00036 0.00000 -0.00375 -0.00527 2.08867 A2 2.11618 -0.00001 0.00000 -0.00772 -0.00700 2.10918 A3 2.06609 -0.00015 0.00000 0.01006 0.01077 2.07687 A4 2.11179 0.00070 0.00000 -0.00391 -0.00435 2.10744 A5 2.10910 -0.00107 0.00000 -0.01977 -0.02228 2.08682 A6 2.02742 0.00060 0.00000 0.00235 0.00183 2.02926 A7 2.11823 0.00092 0.00000 0.00263 0.00217 2.12040 A8 2.11582 -0.00302 0.00000 -0.02726 -0.03068 2.08515 A9 1.62573 0.00645 0.00000 0.03902 0.04024 1.66597 A10 2.03673 0.00158 0.00000 0.01010 0.00959 2.04632 A11 1.67997 -0.00896 0.00000 -0.02774 -0.02823 1.65174 A12 1.55268 0.00528 0.00000 0.07357 0.07450 1.62718 A13 2.07398 0.00211 0.00000 -0.00987 -0.01161 2.06236 A14 2.07693 -0.00043 0.00000 0.01507 0.01575 2.09268 A15 2.12214 -0.00135 0.00000 -0.00888 -0.00818 2.11396 A16 2.02232 0.00107 0.00000 -0.00640 -0.00790 2.01442 A17 2.10371 -0.00048 0.00000 0.00066 0.00141 2.10513 A18 2.15706 -0.00061 0.00000 0.00572 0.00646 2.16352 A19 2.02098 0.00091 0.00000 -0.00855 -0.00995 2.01103 A20 2.10984 -0.00048 0.00000 0.00692 0.00762 2.11746 A21 2.15206 -0.00047 0.00000 0.00158 0.00228 2.15434 A22 2.15774 0.00000 0.00000 0.00063 0.00063 2.15837 A23 2.15354 0.00000 0.00000 -0.00114 -0.00114 2.15239 A24 1.97188 0.00000 0.00000 0.00051 0.00051 1.97239 A25 2.15695 0.00000 0.00000 -0.00217 -0.00217 2.15478 A26 2.15335 0.00000 0.00000 0.00163 0.00163 2.15498 A27 1.97288 0.00000 0.00000 0.00054 0.00054 1.97342 A28 2.06965 0.02469 0.00000 0.03551 0.03551 2.10517 A29 2.32316 0.00003 0.00000 -0.02690 -0.02690 2.29626 D1 -3.03999 -0.00079 0.00000 0.00648 0.00655 -3.03344 D2 0.39297 -0.00187 0.00000 0.09315 0.09286 0.48583 D3 -0.02712 0.00106 0.00000 -0.00574 -0.00557 -0.03268 D4 -2.87733 -0.00003 0.00000 0.08093 0.08074 -2.79659 D5 0.00301 0.00115 0.00000 0.02580 0.02593 0.02894 D6 2.99457 0.00349 0.00000 -0.00204 -0.00215 2.99243 D7 -3.01353 -0.00065 0.00000 0.03894 0.03909 -2.97443 D8 -0.02197 0.00170 0.00000 0.01110 0.01102 -0.01095 D9 -0.38028 0.00211 0.00000 -0.10217 -0.10191 -0.48219 D10 2.73566 0.00049 0.00000 -0.10403 -0.10391 2.63176 D11 3.03923 0.00104 0.00000 -0.01871 -0.01860 3.02063 D12 -0.12801 -0.00058 0.00000 -0.02058 -0.02059 -0.14861 D13 2.91763 0.00319 0.00000 -0.02913 -0.02919 2.88844 D14 -0.06988 0.00068 0.00000 -0.00267 -0.00289 -0.07278 D15 -0.39813 -0.00032 0.00000 -0.12936 -0.12863 -0.52675 D16 2.89755 -0.00282 0.00000 -0.10291 -0.10233 2.79522 D17 1.18480 0.00959 0.00000 -0.02122 -0.02150 1.16330 D18 -1.80271 0.00709 0.00000 0.00524 0.00480 -1.79791 D19 0.38413 0.00045 0.00000 0.11246 0.11164 0.49576 D20 -2.74341 0.00218 0.00000 0.11399 0.11323 -2.63018 D21 -2.92384 -0.00294 0.00000 0.01621 0.01587 -2.90798 D22 0.23180 -0.00121 0.00000 0.01774 0.01746 0.24927 D23 -1.23994 -0.01025 0.00000 0.02262 0.02320 -1.21673 D24 1.91571 -0.00852 0.00000 0.02415 0.02480 1.94051 D25 -1.08657 0.00056 0.00000 -0.07005 -0.07104 -1.15761 D26 3.06670 -0.00023 0.00000 -0.07540 -0.07548 2.99122 D27 1.02910 -0.00210 0.00000 -0.09296 -0.09188 0.93722 D28 0.00107 -0.00171 0.00000 0.00168 0.00157 0.00263 D29 -3.11419 -0.00006 0.00000 0.00352 0.00353 -3.11066 D30 3.12812 -0.00351 0.00000 0.00006 -0.00014 3.12799 D31 0.01287 -0.00185 0.00000 0.00189 0.00182 0.01469 D32 3.12266 -0.00093 0.00000 -0.00386 -0.00391 3.11875 D33 -0.02288 -0.00093 0.00000 -0.00116 -0.00121 -0.02409 D34 -0.00375 0.00093 0.00000 -0.00210 -0.00205 -0.00580 D35 3.13389 0.00093 0.00000 0.00059 0.00065 3.13454 D36 -3.11967 0.00086 0.00000 -0.00173 -0.00164 -3.12131 D37 0.03034 0.00086 0.00000 -0.00093 -0.00084 0.02950 D38 -0.00571 -0.00086 0.00000 -0.00389 -0.00398 -0.00969 D39 -3.13888 -0.00086 0.00000 -0.00308 -0.00318 3.14113 D40 -1.94808 0.00000 0.00000 0.12363 0.12363 -1.82445 Item Value Threshold Converged? Maximum Force 0.024691 0.000450 NO RMS Force 0.004146 0.000300 NO Maximum Displacement 0.212699 0.001800 NO RMS Displacement 0.059783 0.001200 NO Predicted change in Energy= 3.170017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456958 -0.164537 0.009635 2 6 0 -0.265581 1.196665 -0.098763 3 6 0 -1.591379 -0.140995 -2.110273 4 6 0 -1.154755 -0.860041 -1.013236 5 1 0 0.029590 -0.736276 0.800261 6 1 0 -1.188135 -1.944479 -1.004069 7 1 0 -1.919149 -0.638405 -3.023629 8 1 0 0.352335 1.732074 0.622992 9 6 0 -1.951310 1.292347 -1.949181 10 6 0 -1.236023 2.011756 -0.861886 11 6 0 -1.461210 3.297663 -0.553766 12 6 0 -2.876591 1.856623 -2.737921 13 1 0 -2.173101 3.921758 -1.072973 14 1 0 -0.940924 3.818288 0.236616 15 1 0 -3.188154 2.888190 -2.647639 16 1 0 -3.387099 1.327912 -3.530068 17 8 0 0.187845 0.267725 -2.783525 18 16 0 1.086098 1.134465 -2.029790 19 8 0 1.478086 2.489039 -2.226984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378857 0.000000 3 C 2.404470 2.755586 0.000000 4 C 1.420180 2.420110 1.382447 0.000000 5 H 1.090277 2.152122 3.384244 2.169507 0.000000 6 H 2.174950 3.396686 2.153798 1.084990 2.489622 7 H 3.400477 3.828396 1.090444 2.162198 4.292936 8 H 2.151348 1.090602 3.841504 3.415790 2.495664 9 C 2.862265 2.504972 1.486598 2.478562 3.949520 10 C 2.470374 1.479354 2.513780 2.876931 3.451984 11 C 3.648667 2.459827 3.776775 4.194225 4.508718 12 C 4.181958 3.770686 2.456866 3.649592 5.261914 13 H 4.562346 3.466101 4.233245 4.889397 5.482530 14 H 4.018537 2.727907 4.648323 4.847125 4.690805 15 H 4.882590 4.230776 3.466182 4.566752 5.947995 16 H 4.831420 4.640577 2.719947 4.013096 5.889515 17 O 2.899028 2.876886 1.945754 2.491657 3.725129 18 S 2.868394 2.357917 2.966844 3.167469 3.553177 19 O 3.973453 3.039725 4.043800 4.429602 4.654568 6 7 8 9 10 6 H 0.000000 7 H 2.513729 0.000000 8 H 4.305510 4.906797 0.000000 9 C 3.457270 2.209814 3.480835 0.000000 10 C 3.959079 3.487571 2.192251 1.487076 0.000000 11 C 5.268528 4.669321 2.669227 2.491720 1.341344 12 C 4.506162 2.687655 4.662318 1.340396 2.497005 13 H 5.948752 4.966351 3.748178 2.780420 2.137939 14 H 5.899991 5.607873 2.484772 3.489837 2.134794 15 H 5.482343 3.766778 4.956682 2.136432 2.787089 16 H 4.682377 2.505546 5.603090 2.135874 3.494848 17 O 3.154938 2.306110 3.711567 2.514352 2.960023 18 S 3.962844 3.627988 2.816522 3.042577 2.743335 19 O 5.316045 4.685804 3.156370 3.642802 3.075333 11 12 13 14 15 11 C 0.000000 12 C 2.974967 0.000000 13 H 1.079750 2.744400 0.000000 14 H 1.080024 4.054973 1.801108 0.000000 15 H 2.744869 1.081366 2.139666 3.772804 0.000000 16 H 4.055531 1.080579 3.773479 5.135528 1.803532 17 O 4.107521 3.452165 4.674613 4.796026 4.275823 18 S 3.653335 4.089727 4.393960 4.055653 4.661172 19 O 3.477498 4.429923 4.088471 3.699707 4.702134 16 17 18 19 16 H 0.000000 17 O 3.802833 0.000000 18 S 4.722049 1.458154 0.000000 19 O 5.168778 2.628440 1.423872 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 0.145472 -1.306825 1.583551 2 6 0 0.226762 0.065568 1.477830 3 6 0 -0.921960 -1.376887 -0.569855 4 6 0 -0.460922 -2.057520 0.541604 5 1 0 0.653376 -1.836467 2.389911 6 1 0 -0.404712 -3.141001 0.552287 7 1 0 -1.179494 -1.899556 -1.491572 8 1 0 0.775998 0.650161 2.216751 9 6 0 -1.404004 0.021710 -0.423108 10 6 0 -0.784126 0.797664 0.683707 11 6 0 -1.124225 2.060458 0.981847 12 6 0 -2.348371 0.507594 -1.240879 13 1 0 -1.869186 2.623573 0.439820 14 1 0 -0.673103 2.622223 1.786435 15 1 0 -2.746832 1.509811 -1.162504 16 1 0 -2.789029 -0.061419 -2.046916 17 8 0 0.837002 -0.822153 -1.189758 18 16 0 1.637094 0.115834 -0.411140 19 8 0 1.921463 1.498246 -0.599512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885353 1.0939371 0.9341583 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 349.1982758607 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999082 0.004746 0.011330 -0.041034 Ang= 4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.951976184427E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.000239294 -0.002785361 -0.001858516 2 6 -0.002105373 0.002751494 0.003302489 3 6 -0.005297987 0.000651128 0.000546665 4 6 0.002996001 -0.001769825 0.003010759 5 1 -0.000145590 -0.000059127 -0.000033522 6 1 -0.000001838 0.000014368 0.000290960 7 1 -0.000820468 -0.000384300 -0.000101270 8 1 0.000157858 -0.000018580 -0.000169188 9 6 -0.000186046 0.001008489 -0.001064460 10 6 0.000283486 -0.000059103 -0.000424676 11 6 0.000127958 0.000011207 -0.000233554 12 6 0.000145803 -0.000045309 0.000110006 13 1 0.000037382 -0.000003645 -0.000002417 14 1 -0.000019016 -0.000023124 -0.000013469 15 1 0.000018672 0.000005101 -0.000003291 16 1 0.000006524 0.000002548 0.000001477 17 8 0.002515368 -0.000092229 -0.004125237 18 16 0.002480295 0.000728472 0.000551721 19 8 0.000046263 0.000067797 0.000215522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297987 RMS 0.001439366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005920197 RMS 0.001063246 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 --- -0.02278 0.00148 0.00621 0.01047 0.01273 Eigenvalues --- 0.01686 0.01794 0.01924 0.02002 0.02125 Eigenvalues --- 0.02282 0.02802 0.03162 0.03839 0.04440 Eigenvalues --- 0.04509 0.06493 0.07909 0.08195 0.08542 Eigenvalues --- 0.08596 0.10175 0.10477 0.10692 0.10807 Eigenvalues --- 0.10925 0.13580 0.14159 0.14938 0.15511 Eigenvalues --- 0.17936 0.18402 0.26039 0.26386 0.26849 Eigenvalues --- 0.26894 0.27296 0.27930 0.27974 0.28049 Eigenvalues --- 0.33996 0.37124 0.37535 0.39546 0.46338 Eigenvalues --- 0.50363 0.58792 0.61606 0.73842 0.75579 Eigenvalues --- 0.77509 Eigenvectors required to have negative eigenvalues: R9 D9 D15 D2 D19 1 0.76141 0.21724 0.21218 -0.21129 -0.18985 D10 D4 D16 D20 R18 1 0.18923 -0.18390 0.17663 -0.16814 -0.11908 RFO step: Lambda0=1.045871384D-03 Lambda=-3.04057939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668501 RMS(Int)= 0.00057818 Iteration 2 RMS(Cart)= 0.00089884 RMS(Int)= 0.00018111 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00018111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60566 0.00247 0.00000 0.02072 0.02078 2.62644 R2 2.68375 -0.00105 0.00000 -0.02581 -0.02577 2.65799 R3 2.06032 -0.00006 0.00000 0.00055 0.00055 2.06088 R4 2.06094 -0.00003 0.00000 -0.00045 -0.00045 2.06049 R5 2.79557 0.00032 0.00000 0.00134 0.00138 2.79695 R6 2.61245 0.00373 0.00000 0.02533 0.02532 2.63777 R7 2.06064 0.00051 0.00000 0.00217 0.00217 2.06281 R8 2.80926 0.00092 0.00000 0.00525 0.00517 2.81443 R9 3.67694 0.00592 0.00000 -0.15174 -0.15174 3.52520 R10 2.05033 -0.00001 0.00000 -0.00190 -0.00190 2.04843 R11 2.81017 0.00044 0.00000 -0.00012 -0.00017 2.81000 R12 2.53298 -0.00020 0.00000 -0.00150 -0.00150 2.53148 R13 2.53477 -0.00010 0.00000 -0.00060 -0.00060 2.53418 R14 2.04043 -0.00003 0.00000 -0.00052 -0.00052 2.03992 R15 2.04095 -0.00003 0.00000 -0.00004 -0.00004 2.04091 R16 2.04349 0.00000 0.00000 0.00058 0.00058 2.04407 R17 2.04200 -0.00001 0.00000 0.00002 0.00002 2.04201 R18 2.75551 0.00243 0.00000 0.03044 0.03044 2.78595 R19 2.69073 0.00005 0.00000 0.00693 0.00693 2.69766 A1 2.08867 0.00042 0.00000 -0.00112 -0.00133 2.08734 A2 2.10918 -0.00004 0.00000 -0.00787 -0.00777 2.10142 A3 2.07687 -0.00029 0.00000 0.00956 0.00966 2.08653 A4 2.10744 0.00015 0.00000 -0.00596 -0.00609 2.10135 A5 2.08682 0.00007 0.00000 -0.00687 -0.00729 2.07953 A6 2.02926 0.00009 0.00000 -0.00045 -0.00067 2.02859 A7 2.12040 0.00032 0.00000 -0.00561 -0.00614 2.11426 A8 2.08515 -0.00028 0.00000 -0.01215 -0.01322 2.07193 A9 1.66597 0.00056 0.00000 0.02841 0.02864 1.69461 A10 2.04632 -0.00013 0.00000 0.00160 0.00106 2.04737 A11 1.65174 -0.00133 0.00000 0.00805 0.00803 1.65977 A12 1.62718 0.00112 0.00000 0.02401 0.02419 1.65138 A13 2.06236 -0.00012 0.00000 -0.00982 -0.01011 2.05225 A14 2.09268 0.00002 0.00000 0.01378 0.01392 2.10660 A15 2.11396 0.00024 0.00000 -0.00298 -0.00285 2.11111 A16 2.01442 0.00023 0.00000 -0.00766 -0.00807 2.00635 A17 2.10513 -0.00004 0.00000 0.00212 0.00232 2.10745 A18 2.16352 -0.00019 0.00000 0.00547 0.00566 2.16919 A19 2.01103 0.00043 0.00000 -0.00465 -0.00494 2.00609 A20 2.11746 -0.00012 0.00000 0.00453 0.00467 2.12213 A21 2.15434 -0.00032 0.00000 0.00028 0.00042 2.15476 A22 2.15837 0.00001 0.00000 0.00048 0.00048 2.15884 A23 2.15239 -0.00001 0.00000 -0.00085 -0.00085 2.15154 A24 1.97239 0.00000 0.00000 0.00035 0.00035 1.97275 A25 2.15478 -0.00001 0.00000 -0.00159 -0.00159 2.15319 A26 2.15498 0.00000 0.00000 0.00131 0.00131 2.15629 A27 1.97342 0.00001 0.00000 0.00028 0.00028 1.97370 A28 2.10517 0.00281 0.00000 0.00703 0.00703 2.11220 A29 2.29626 0.00054 0.00000 -0.02240 -0.02240 2.27386 D1 -3.03344 -0.00021 0.00000 -0.00240 -0.00227 -3.03571 D2 0.48583 -0.00120 0.00000 0.03806 0.03806 0.52390 D3 -0.03268 0.00056 0.00000 0.00311 0.00319 -0.02949 D4 -2.79659 -0.00043 0.00000 0.04357 0.04352 -2.75307 D5 0.02894 0.00031 0.00000 0.00157 0.00159 0.03053 D6 2.99243 0.00118 0.00000 0.00731 0.00734 2.99977 D7 -2.97443 -0.00046 0.00000 -0.00244 -0.00242 -2.97685 D8 -0.01095 0.00041 0.00000 0.00330 0.00333 -0.00762 D9 -0.48219 0.00113 0.00000 -0.02048 -0.02037 -0.50256 D10 2.63176 0.00076 0.00000 -0.01413 -0.01405 2.61770 D11 3.02063 0.00017 0.00000 0.01930 0.01939 3.04002 D12 -0.14861 -0.00020 0.00000 0.02565 0.02571 -0.12290 D13 2.88844 0.00106 0.00000 0.01247 0.01233 2.90077 D14 -0.07278 0.00020 0.00000 0.00489 0.00478 -0.06800 D15 -0.52675 0.00064 0.00000 -0.05641 -0.05621 -0.58296 D16 2.79522 -0.00022 0.00000 -0.06399 -0.06376 2.73146 D17 1.16330 0.00222 0.00000 -0.01405 -0.01411 1.14919 D18 -1.79791 0.00136 0.00000 -0.02163 -0.02166 -1.81958 D19 0.49576 -0.00054 0.00000 0.07044 0.07031 0.56608 D20 -2.63018 -0.00011 0.00000 0.07570 0.07559 -2.55459 D21 -2.90798 -0.00088 0.00000 0.00344 0.00338 -2.90460 D22 0.24927 -0.00044 0.00000 0.00870 0.00866 0.25792 D23 -1.21673 -0.00181 0.00000 0.02535 0.02543 -1.19130 D24 1.94051 -0.00137 0.00000 0.03061 0.03071 1.97122 D25 -1.15761 0.00078 0.00000 0.05243 0.05241 -1.10520 D26 2.99122 0.00058 0.00000 0.05238 0.05233 3.04355 D27 0.93722 0.00072 0.00000 0.04699 0.04707 0.98429 D28 0.00263 -0.00036 0.00000 -0.03071 -0.03068 -0.02805 D29 -3.11066 0.00001 0.00000 -0.03728 -0.03721 3.13532 D30 3.12799 -0.00081 0.00000 -0.03620 -0.03621 3.09177 D31 0.01469 -0.00044 0.00000 -0.04277 -0.04274 -0.02804 D32 3.11875 -0.00022 0.00000 -0.00458 -0.00462 3.11413 D33 -0.02409 -0.00024 0.00000 -0.00505 -0.00508 -0.02918 D34 -0.00580 0.00025 0.00000 0.00127 0.00130 -0.00450 D35 3.13454 0.00023 0.00000 0.00080 0.00084 3.13538 D36 -3.12131 0.00017 0.00000 -0.00954 -0.00953 -3.13084 D37 0.02950 0.00018 0.00000 -0.00671 -0.00669 0.02281 D38 -0.00969 -0.00022 0.00000 -0.00273 -0.00274 -0.01243 D39 3.14113 -0.00020 0.00000 0.00011 0.00010 3.14122 D40 -1.82445 0.00022 0.00000 0.00959 0.00959 -1.81485 Item Value Threshold Converged? Maximum Force 0.005920 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.154100 0.001800 NO RMS Displacement 0.036817 0.001200 NO Predicted change in Energy= 3.902688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461517 -0.166088 -0.003768 2 6 0 -0.247207 1.201693 -0.125993 3 6 0 -1.546243 -0.124732 -2.140760 4 6 0 -1.143956 -0.856012 -1.021929 5 1 0 0.002101 -0.726952 0.808534 6 1 0 -1.207340 -1.938083 -1.010723 7 1 0 -1.874807 -0.624845 -3.053727 8 1 0 0.364152 1.731850 0.604804 9 6 0 -1.946348 1.298345 -1.959422 10 6 0 -1.224423 2.020128 -0.878226 11 6 0 -1.444820 3.307354 -0.573545 12 6 0 -2.907499 1.841564 -2.718127 13 1 0 -2.155534 3.932394 -1.092660 14 1 0 -0.918923 3.828612 0.212670 15 1 0 -3.248257 2.862047 -2.606259 16 1 0 -3.420731 1.307327 -3.504800 17 8 0 0.159965 0.279002 -2.777768 18 16 0 1.090321 1.105244 -1.987064 19 8 0 1.474651 2.470924 -2.145437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389854 0.000000 3 C 2.396889 2.739742 0.000000 4 C 1.406545 2.416818 1.395847 0.000000 5 H 1.090570 2.157583 3.385022 2.163492 0.000000 6 H 2.170294 3.400410 2.163349 1.083983 2.497855 7 H 3.392653 3.815357 1.091593 2.171586 4.295378 8 H 2.157373 1.090362 3.825523 3.408471 2.493650 9 C 2.858999 2.501577 1.489334 2.482736 3.944599 10 C 2.475125 1.480082 2.509578 2.880852 3.449054 11 C 3.654632 2.463410 3.774344 4.198236 4.503260 12 C 4.169082 3.769052 2.460222 3.641989 5.244081 13 H 4.566502 3.468845 4.234386 4.894602 5.475348 14 H 4.026623 2.732508 4.643392 4.849801 4.685776 15 H 4.869136 4.232588 3.469062 4.556550 5.925078 16 H 4.815094 4.636674 2.724904 4.003547 5.870172 17 O 2.877399 2.837086 1.865456 2.464030 3.728060 18 S 2.820984 2.293876 2.913405 3.125701 3.515186 19 O 3.910157 2.941750 3.982870 4.380397 4.595733 6 7 8 9 10 6 H 0.000000 7 H 2.518724 0.000000 8 H 4.306729 4.894057 0.000000 9 C 3.452626 2.213884 3.478734 0.000000 10 C 3.960464 3.485926 2.192271 1.486987 0.000000 11 C 5.268978 4.668874 2.672657 2.491648 1.341029 12 C 4.482354 2.694857 4.664505 1.339601 2.499973 13 H 5.947124 4.969207 3.751346 2.780873 2.137688 14 H 5.902087 5.605028 2.489269 3.489389 2.134010 15 H 5.454569 3.774257 4.963645 2.135071 2.791205 16 H 4.653193 2.515281 5.603070 2.135902 3.497247 17 O 3.147608 2.243522 3.687038 2.478973 2.925117 18 S 3.936283 3.594852 2.763645 3.042928 2.724807 19 O 5.283937 4.650553 3.056675 3.621157 3.015633 11 12 13 14 15 11 C 0.000000 12 C 2.981142 0.000000 13 H 1.079477 2.753029 0.000000 14 H 1.080005 4.061080 1.801073 0.000000 15 H 2.753654 1.081673 2.151899 3.782381 0.000000 16 H 4.061600 1.080587 3.782872 5.141546 1.803962 17 O 4.074905 3.443036 4.642025 4.765128 4.279897 18 S 3.643386 4.130277 4.396397 4.036412 4.721548 19 O 3.419616 4.464001 4.052465 3.623973 4.761428 16 17 18 19 16 H 0.000000 17 O 3.795709 0.000000 18 S 4.763816 1.474262 0.000000 19 O 5.212157 2.633013 1.427541 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 0.243851 -1.240986 1.600847 2 6 0 0.298775 0.136964 1.427850 3 6 0 -0.859912 -1.401447 -0.520718 4 6 0 -0.365243 -2.040861 0.617193 5 1 0 0.776832 -1.715354 2.425619 6 1 0 -0.304099 -3.121966 0.667123 7 1 0 -1.138172 -1.968657 -1.410898 8 1 0 0.852677 0.759662 2.130937 9 6 0 -1.418608 -0.027703 -0.383605 10 6 0 -0.773307 0.810601 0.661366 11 6 0 -1.136678 2.074474 0.923942 12 6 0 -2.443259 0.374299 -1.147160 13 1 0 -1.919520 2.595006 0.393400 14 1 0 -0.666093 2.680594 1.683928 15 1 0 -2.897566 1.352600 -1.066230 16 1 0 -2.899779 -0.243278 -1.907329 17 8 0 0.782298 -0.829005 -1.195539 18 16 0 1.619753 0.126238 -0.447455 19 8 0 1.843446 1.520197 -0.658907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077518 1.1082342 0.9388567 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 350.2353993917 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.016834 -0.016978 -0.014270 Ang= 3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.925409021323E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.002145999 -0.006534383 -0.001553659 2 6 0.003446094 0.003926034 -0.003012088 3 6 0.003432953 0.004627263 -0.006634309 4 6 0.004285121 -0.002000872 0.006968336 5 1 -0.000375785 0.000015212 0.000194415 6 1 -0.000307210 -0.000055583 0.000226775 7 1 -0.001004056 -0.000560239 -0.000070019 8 1 -0.000309953 0.000104240 0.000526737 9 6 -0.001584036 0.001232018 -0.000009429 10 6 -0.000984969 0.000081747 0.000638547 11 6 0.000095737 -0.000051854 -0.000231893 12 6 0.000302321 0.000044870 0.000033380 13 1 0.000065177 0.000030774 -0.000060114 14 1 0.000004975 -0.000014130 0.000007831 15 1 0.000076915 0.000035138 -0.000080950 16 1 -0.000032473 -0.000008810 0.000043141 17 8 -0.007284058 -0.005666940 -0.002778122 18 16 0.001481081 0.003884065 0.006368833 19 8 0.000838167 0.000911448 -0.000577410 ------------------------------------------------------------------- Cartesian Forces: Max 0.007284058 RMS 0.002630618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007257378 RMS 0.001709810 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 --- -0.06304 0.00376 0.00838 0.01074 0.01283 Eigenvalues --- 0.01684 0.01820 0.01925 0.01988 0.02148 Eigenvalues --- 0.02263 0.02835 0.03305 0.04025 0.04442 Eigenvalues --- 0.04513 0.06485 0.07871 0.08278 0.08543 Eigenvalues --- 0.08596 0.10154 0.10459 0.10692 0.10804 Eigenvalues --- 0.10910 0.13539 0.14133 0.14937 0.15501 Eigenvalues --- 0.17929 0.18378 0.26038 0.26383 0.26849 Eigenvalues --- 0.26894 0.27292 0.27929 0.27970 0.28049 Eigenvalues --- 0.33344 0.37017 0.37484 0.39505 0.46281 Eigenvalues --- 0.50364 0.58715 0.61485 0.73826 0.75578 Eigenvalues --- 0.77506 Eigenvectors required to have negative eigenvalues: R9 D2 D15 R18 D19 1 -0.76899 0.18916 -0.18096 0.17985 0.17786 D9 D4 D16 D20 R2 1 -0.17628 0.17558 -0.17198 0.16039 -0.14256 RFO step: Lambda0=1.286708164D-03 Lambda=-6.74785215D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02114888 RMS(Int)= 0.00023928 Iteration 2 RMS(Cart)= 0.00035613 RMS(Int)= 0.00009228 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62644 0.00482 0.00000 -0.00569 -0.00568 2.62076 R2 2.65799 -0.00380 0.00000 0.00732 0.00732 2.66531 R3 2.06088 -0.00002 0.00000 -0.00033 -0.00033 2.06055 R4 2.06049 0.00023 0.00000 0.00012 0.00012 2.06061 R5 2.79695 0.00103 0.00000 -0.00094 -0.00093 2.79602 R6 2.63777 0.00620 0.00000 -0.00659 -0.00661 2.63116 R7 2.06281 0.00062 0.00000 0.00035 0.00035 2.06317 R8 2.81443 0.00090 0.00000 -0.00283 -0.00285 2.81159 R9 3.52520 -0.00576 0.00000 0.10485 0.10485 3.63005 R10 2.04843 0.00008 0.00000 0.00075 0.00075 2.04918 R11 2.81000 -0.00002 0.00000 0.00008 0.00008 2.81008 R12 2.53148 -0.00022 0.00000 0.00055 0.00055 2.53203 R13 2.53418 -0.00013 0.00000 0.00064 0.00064 2.53482 R14 2.03992 0.00000 0.00000 0.00029 0.00029 2.04021 R15 2.04091 0.00000 0.00000 0.00011 0.00011 2.04102 R16 2.04407 0.00000 0.00000 -0.00028 -0.00028 2.04379 R17 2.04201 -0.00001 0.00000 0.00004 0.00004 2.04205 R18 2.78595 0.00726 0.00000 -0.00720 -0.00720 2.77875 R19 2.69766 0.00116 0.00000 -0.00270 -0.00270 2.69496 A1 2.08734 -0.00045 0.00000 0.00301 0.00276 2.09010 A2 2.10142 0.00023 0.00000 0.00135 0.00145 2.10287 A3 2.08653 0.00018 0.00000 -0.00336 -0.00326 2.08327 A4 2.10135 -0.00036 0.00000 0.00101 0.00097 2.10232 A5 2.07953 0.00042 0.00000 0.00958 0.00923 2.08876 A6 2.02859 -0.00031 0.00000 0.00045 0.00040 2.02899 A7 2.11426 -0.00071 0.00000 -0.00184 -0.00184 2.11242 A8 2.07193 0.00097 0.00000 0.01229 0.01189 2.08382 A9 1.69461 -0.00171 0.00000 -0.02098 -0.02087 1.67374 A10 2.04737 -0.00014 0.00000 -0.00179 -0.00178 2.04559 A11 1.65977 0.00248 0.00000 0.00930 0.00925 1.66903 A12 1.65138 -0.00112 0.00000 -0.01420 -0.01406 1.63732 A13 2.05225 -0.00054 0.00000 0.00649 0.00620 2.05845 A14 2.10660 0.00002 0.00000 -0.00525 -0.00515 2.10145 A15 2.11111 0.00048 0.00000 0.00090 0.00100 2.11211 A16 2.00635 -0.00103 0.00000 0.00409 0.00384 2.01018 A17 2.10745 0.00062 0.00000 -0.00113 -0.00100 2.10644 A18 2.16919 0.00042 0.00000 -0.00293 -0.00280 2.16639 A19 2.00609 0.00040 0.00000 0.00557 0.00534 2.01143 A20 2.12213 -0.00010 0.00000 -0.00322 -0.00311 2.11902 A21 2.15476 -0.00029 0.00000 -0.00225 -0.00214 2.15262 A22 2.15884 0.00002 0.00000 -0.00006 -0.00006 2.15878 A23 2.15154 -0.00002 0.00000 0.00045 0.00045 2.15199 A24 1.97275 0.00001 0.00000 -0.00038 -0.00038 1.97237 A25 2.15319 0.00001 0.00000 0.00089 0.00089 2.15408 A26 2.15629 0.00000 0.00000 -0.00068 -0.00068 2.15561 A27 1.97370 -0.00001 0.00000 -0.00021 -0.00021 1.97349 A28 2.11220 -0.00708 0.00000 -0.01719 -0.01719 2.09501 A29 2.27386 -0.00007 0.00000 0.00900 0.00900 2.28286 D1 -3.03571 -0.00012 0.00000 -0.00517 -0.00517 -3.04088 D2 0.52390 0.00065 0.00000 -0.03508 -0.03513 0.48877 D3 -0.02949 -0.00040 0.00000 0.00302 0.00303 -0.02646 D4 -2.75307 0.00036 0.00000 -0.02689 -0.02692 -2.77999 D5 0.03053 -0.00055 0.00000 -0.00946 -0.00946 0.02107 D6 2.99977 -0.00076 0.00000 0.00448 0.00445 3.00422 D7 -2.97685 -0.00028 0.00000 -0.01794 -0.01794 -2.99479 D8 -0.00762 -0.00049 0.00000 -0.00401 -0.00402 -0.01164 D9 -0.50256 -0.00082 0.00000 0.03946 0.03951 -0.46305 D10 2.61770 -0.00027 0.00000 0.04447 0.04451 2.66221 D11 3.04002 -0.00006 0.00000 0.01075 0.01075 3.05078 D12 -0.12290 0.00048 0.00000 0.01576 0.01575 -0.10714 D13 2.90077 -0.00044 0.00000 0.01801 0.01803 2.91880 D14 -0.06800 -0.00018 0.00000 0.00467 0.00467 -0.06333 D15 -0.58296 -0.00006 0.00000 0.04661 0.04671 -0.53625 D16 2.73146 0.00020 0.00000 0.03328 0.03334 2.76480 D17 1.14919 -0.00214 0.00000 0.02071 0.02066 1.16985 D18 -1.81958 -0.00188 0.00000 0.00737 0.00729 -1.81228 D19 0.56608 -0.00003 0.00000 -0.03930 -0.03940 0.52668 D20 -2.55459 -0.00051 0.00000 -0.04110 -0.04118 -2.59577 D21 -2.90460 0.00021 0.00000 -0.01193 -0.01195 -2.91655 D22 0.25792 -0.00027 0.00000 -0.01373 -0.01373 0.24419 D23 -1.19130 0.00241 0.00000 -0.00922 -0.00919 -1.20049 D24 1.97122 0.00193 0.00000 -0.01101 -0.01097 1.96025 D25 -1.10520 -0.00099 0.00000 -0.01712 -0.01717 -1.12237 D26 3.04355 -0.00045 0.00000 -0.01327 -0.01327 3.03027 D27 0.98429 -0.00050 0.00000 -0.01070 -0.01065 0.97364 D28 -0.02805 0.00038 0.00000 -0.00303 -0.00303 -0.03108 D29 3.13532 -0.00018 0.00000 -0.00813 -0.00812 3.12719 D30 3.09177 0.00088 0.00000 -0.00114 -0.00115 3.09063 D31 -0.02804 0.00032 0.00000 -0.00624 -0.00624 -0.03429 D32 3.11413 0.00035 0.00000 0.00230 0.00229 3.11641 D33 -0.02918 0.00030 0.00000 0.00182 0.00180 -0.02737 D34 -0.00450 -0.00015 0.00000 0.00024 0.00025 -0.00425 D35 3.13538 -0.00021 0.00000 -0.00025 -0.00023 3.13515 D36 -3.13084 -0.00038 0.00000 -0.00235 -0.00233 -3.13317 D37 0.02281 -0.00030 0.00000 -0.00340 -0.00338 0.01943 D38 -0.01243 0.00022 0.00000 0.00319 0.00317 -0.00926 D39 3.14122 0.00030 0.00000 0.00214 0.00212 -3.13984 D40 -1.81485 -0.00148 0.00000 -0.03849 -0.03849 -1.85335 Item Value Threshold Converged? Maximum Force 0.007257 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.070409 0.001800 NO RMS Displacement 0.021094 0.001200 NO Predicted change in Energy= 3.157682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457855 -0.173154 -0.000270 2 6 0 -0.268785 1.196987 -0.101841 3 6 0 -1.571216 -0.132791 -2.127948 4 6 0 -1.135578 -0.864179 -1.026164 5 1 0 0.013541 -0.738492 0.804179 6 1 0 -1.178985 -1.947681 -1.022156 7 1 0 -1.912066 -0.633050 -3.036544 8 1 0 0.333439 1.727999 0.635982 9 6 0 -1.955605 1.293697 -1.951854 10 6 0 -1.233221 2.014602 -0.870319 11 6 0 -1.439459 3.308114 -0.581245 12 6 0 -2.906156 1.845449 -2.718234 13 1 0 -2.138757 3.936302 -1.112253 14 1 0 -0.913305 3.831562 0.203421 15 1 0 -3.235663 2.870193 -2.613217 16 1 0 -3.420880 1.313673 -3.505626 17 8 0 0.181797 0.288263 -2.791027 18 16 0 1.088174 1.127986 -1.993800 19 8 0 1.494164 2.484291 -2.165284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386849 0.000000 3 C 2.401711 2.751317 0.000000 4 C 1.410419 2.419526 1.392349 0.000000 5 H 1.090395 2.155612 3.387580 2.164816 0.000000 6 H 2.170997 3.400645 2.161122 1.084379 2.493944 7 H 3.397822 3.829085 1.091781 2.167483 4.297701 8 H 2.155306 1.090426 3.837910 3.411763 2.492831 9 C 2.864190 2.505447 1.487827 2.487122 3.950070 10 C 2.478801 1.479591 2.511408 2.884650 3.455125 11 C 3.663373 2.461131 3.774848 4.206938 4.517260 12 C 4.178070 3.771173 2.458442 3.652415 5.254406 13 H 4.577069 3.467214 4.232169 4.904936 5.491703 14 H 4.035675 2.729391 4.645882 4.859143 4.701633 15 H 4.879105 4.231902 3.467532 4.568876 5.937890 16 H 4.824696 4.640589 2.722409 4.014147 5.880566 17 O 2.900066 2.874114 1.920941 2.485627 3.742733 18 S 2.838544 2.329294 2.946168 3.138489 3.530902 19 O 3.944575 3.003821 4.030765 4.407424 4.625612 6 7 8 9 10 6 H 0.000000 7 H 2.514641 0.000000 8 H 4.306678 4.909612 0.000000 9 C 3.460348 2.211516 3.482131 0.000000 10 C 3.965563 3.487610 2.192146 1.487031 0.000000 11 C 5.280685 4.667401 2.668627 2.490553 1.341369 12 C 4.499738 2.689330 4.664712 1.339894 2.498423 13 H 5.962427 4.963191 3.747622 2.778819 2.138096 14 H 5.913737 5.606038 2.483235 3.488891 2.134621 15 H 5.474789 3.768796 4.959877 2.135717 2.789176 16 H 4.672275 2.507247 5.605309 2.135798 3.495997 17 O 3.159127 2.300730 3.720246 2.506710 2.944765 18 S 3.942567 3.631804 2.800963 3.048575 2.727118 19 O 5.300457 4.698863 3.125116 3.655677 3.055515 11 12 13 14 15 11 C 0.000000 12 C 2.976124 0.000000 13 H 1.079632 2.745859 0.000000 14 H 1.080063 4.056127 1.801027 0.000000 15 H 2.747187 1.081527 2.143055 3.775053 0.000000 16 H 4.056578 1.080607 3.774951 5.136606 1.803732 17 O 4.078126 3.459130 4.638043 4.766648 4.286841 18 S 3.624528 4.122406 4.367705 4.017838 4.702608 19 O 3.434241 4.480702 4.051583 3.636181 4.766637 16 17 18 19 16 H 0.000000 17 O 3.813318 0.000000 18 S 4.759376 1.470451 0.000000 19 O 5.227286 2.633705 1.426113 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 0.186630 -1.288475 1.584714 2 6 0 0.266483 0.090336 1.458813 3 6 0 -0.927078 -1.373943 -0.541448 4 6 0 -0.434508 -2.048991 0.572248 5 1 0 0.701594 -1.800427 2.398150 6 1 0 -0.391904 -3.132288 0.595328 7 1 0 -1.227486 -1.915564 -1.440552 8 1 0 0.824953 0.680311 2.186185 9 6 0 -1.423260 0.020481 -0.389741 10 6 0 -0.759954 0.815298 0.677757 11 6 0 -1.067972 2.093292 0.944456 12 6 0 -2.414785 0.481595 -1.164060 13 1 0 -1.815019 2.654643 0.403704 14 1 0 -0.584719 2.670525 1.718927 15 1 0 -2.824438 1.478698 -1.076468 16 1 0 -2.885984 -0.103081 -1.941130 17 8 0 0.786847 -0.827054 -1.214789 18 16 0 1.624064 0.095759 -0.433951 19 8 0 1.921232 1.476737 -0.629881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2986865 1.0989748 0.9326723 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 349.4381081426 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.009669 0.004696 0.016396 Ang= -2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954448528228E-02 A.U. after 16 cycles NFock= 15 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 0.000091153 0.000283885 0.000242674 2 6 -0.000345977 0.000078178 0.000007711 3 6 -0.000740561 -0.000188128 0.000272742 4 6 -0.000000036 0.000017608 -0.000203855 5 1 0.000089355 -0.000040788 -0.000049685 6 1 0.000126332 -0.000027208 -0.000088494 7 1 0.000200748 0.000049892 0.000013525 8 1 0.000031715 -0.000021489 -0.000059605 9 6 0.000275244 -0.000058334 0.000002942 10 6 0.000074939 -0.000196387 0.000065376 11 6 0.000010523 0.000053519 -0.000006208 12 6 0.000095381 0.000052420 -0.000140174 13 1 -0.000001820 -0.000002119 0.000010746 14 1 -0.000001734 0.000002548 -0.000006013 15 1 -0.000001992 0.000004259 0.000001328 16 1 -0.000007015 -0.000001256 -0.000004248 17 8 -0.000136421 0.000162057 0.000011913 18 16 0.000410687 -0.000056515 -0.000227306 19 8 -0.000170522 -0.000112144 0.000156631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740561 RMS 0.000165196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378293 RMS 0.000101904 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06562 0.00388 0.00886 0.01103 0.01284 Eigenvalues --- 0.01686 0.01849 0.01927 0.02006 0.02143 Eigenvalues --- 0.02352 0.02846 0.03464 0.04149 0.04451 Eigenvalues --- 0.04514 0.06518 0.07890 0.08372 0.08547 Eigenvalues --- 0.08596 0.10159 0.10477 0.10693 0.10807 Eigenvalues --- 0.10922 0.13569 0.14133 0.14937 0.15516 Eigenvalues --- 0.17934 0.18399 0.26038 0.26388 0.26849 Eigenvalues --- 0.26894 0.27294 0.27930 0.27974 0.28050 Eigenvalues --- 0.33613 0.37054 0.37492 0.39513 0.46272 Eigenvalues --- 0.50361 0.58777 0.61491 0.73833 0.75578 Eigenvalues --- 0.77506 Eigenvectors required to have negative eigenvalues: R9 D2 D15 D19 D9 1 -0.76277 0.19197 -0.18731 0.18345 -0.17946 D4 R18 D16 D20 D10 1 0.17761 0.17695 -0.17629 0.16840 -0.14516 RFO step: Lambda0=2.671053659D-06 Lambda=-1.95711361D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00672595 RMS(Int)= 0.00002937 Iteration 2 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62076 -0.00009 0.00000 0.00077 0.00077 2.62153 R2 2.66531 0.00027 0.00000 -0.00098 -0.00098 2.66432 R3 2.06055 0.00002 0.00000 0.00008 0.00008 2.06063 R4 2.06061 -0.00003 0.00000 0.00008 0.00008 2.06069 R5 2.79602 -0.00024 0.00000 -0.00050 -0.00050 2.79552 R6 2.63116 -0.00008 0.00000 0.00119 0.00119 2.63235 R7 2.06317 -0.00010 0.00000 -0.00009 -0.00009 2.06308 R8 2.81159 -0.00010 0.00000 0.00006 0.00006 2.81165 R9 3.63005 0.00011 0.00000 -0.01136 -0.01136 3.61870 R10 2.04918 0.00002 0.00000 0.00001 0.00001 2.04919 R11 2.81008 -0.00007 0.00000 -0.00002 -0.00002 2.81007 R12 2.53203 0.00004 0.00000 0.00003 0.00003 2.53207 R13 2.53482 0.00005 0.00000 0.00005 0.00005 2.53487 R14 2.04021 -0.00001 0.00000 -0.00006 -0.00006 2.04015 R15 2.04102 0.00000 0.00000 -0.00002 -0.00002 2.04100 R16 2.04379 0.00000 0.00000 0.00002 0.00002 2.04381 R17 2.04205 0.00001 0.00000 -0.00001 -0.00001 2.04204 R18 2.77875 0.00001 0.00000 0.00206 0.00206 2.78081 R19 2.69496 -0.00017 0.00000 0.00032 0.00032 2.69528 A1 2.09010 -0.00004 0.00000 -0.00070 -0.00070 2.08940 A2 2.10287 0.00004 0.00000 0.00009 0.00009 2.10296 A3 2.08327 0.00000 0.00000 0.00041 0.00041 2.08367 A4 2.10232 -0.00004 0.00000 -0.00046 -0.00046 2.10186 A5 2.08876 0.00010 0.00000 -0.00002 -0.00003 2.08873 A6 2.02899 -0.00002 0.00000 -0.00017 -0.00017 2.02882 A7 2.11242 0.00007 0.00000 -0.00109 -0.00109 2.11133 A8 2.08382 0.00004 0.00000 0.00162 0.00161 2.08543 A9 1.67374 -0.00006 0.00000 0.00264 0.00265 1.67639 A10 2.04559 -0.00005 0.00000 0.00057 0.00056 2.04615 A11 1.66903 -0.00012 0.00000 -0.00104 -0.00104 1.66798 A12 1.63732 -0.00003 0.00000 -0.00530 -0.00531 1.63201 A13 2.05845 -0.00006 0.00000 0.00007 0.00007 2.05852 A14 2.10145 0.00006 0.00000 0.00058 0.00058 2.10202 A15 2.11211 0.00000 0.00000 -0.00085 -0.00085 2.11126 A16 2.01018 0.00008 0.00000 -0.00062 -0.00063 2.00955 A17 2.10644 -0.00005 0.00000 0.00033 0.00033 2.10678 A18 2.16639 -0.00003 0.00000 0.00037 0.00037 2.16676 A19 2.01143 -0.00001 0.00000 0.00023 0.00022 2.01165 A20 2.11902 0.00001 0.00000 -0.00003 -0.00003 2.11899 A21 2.15262 0.00001 0.00000 -0.00016 -0.00016 2.15246 A22 2.15878 0.00000 0.00000 0.00002 0.00002 2.15880 A23 2.15199 0.00000 0.00000 -0.00004 -0.00004 2.15195 A24 1.97237 -0.00001 0.00000 0.00002 0.00002 1.97239 A25 2.15408 0.00000 0.00000 -0.00009 -0.00009 2.15399 A26 2.15561 0.00001 0.00000 0.00002 0.00002 2.15563 A27 1.97349 0.00000 0.00000 0.00006 0.00006 1.97356 A28 2.09501 0.00030 0.00000 0.00329 0.00329 2.09831 A29 2.28286 0.00010 0.00000 -0.00135 -0.00135 2.28151 D1 -3.04088 0.00003 0.00000 0.00003 0.00003 -3.04085 D2 0.48877 -0.00010 0.00000 0.00199 0.00199 0.49076 D3 -0.02646 0.00000 0.00000 -0.00179 -0.00179 -0.02825 D4 -2.77999 -0.00013 0.00000 0.00017 0.00017 -2.77982 D5 0.02107 0.00000 0.00000 -0.00049 -0.00049 0.02058 D6 3.00422 -0.00002 0.00000 -0.00203 -0.00203 3.00219 D7 -2.99479 0.00004 0.00000 0.00133 0.00133 -2.99346 D8 -0.01164 0.00001 0.00000 -0.00021 -0.00021 -0.01184 D9 -0.46305 0.00005 0.00000 -0.00591 -0.00591 -0.46896 D10 2.66221 0.00009 0.00000 -0.00369 -0.00369 2.65852 D11 3.05078 -0.00007 0.00000 -0.00396 -0.00396 3.04682 D12 -0.10714 -0.00003 0.00000 -0.00174 -0.00174 -0.10888 D13 2.91880 -0.00005 0.00000 -0.00167 -0.00167 2.91714 D14 -0.06333 -0.00004 0.00000 -0.00026 -0.00026 -0.06359 D15 -0.53625 0.00017 0.00000 0.00247 0.00247 -0.53378 D16 2.76480 0.00019 0.00000 0.00388 0.00388 2.76868 D17 1.16985 0.00011 0.00000 -0.00186 -0.00186 1.16799 D18 -1.81228 0.00012 0.00000 -0.00045 -0.00045 -1.81273 D19 0.52668 -0.00016 0.00000 -0.00635 -0.00635 0.52033 D20 -2.59577 -0.00018 0.00000 -0.01079 -0.01079 -2.60656 D21 -2.91655 0.00008 0.00000 -0.00267 -0.00267 -2.91922 D22 0.24419 0.00006 0.00000 -0.00711 -0.00711 0.23708 D23 -1.20049 -0.00008 0.00000 -0.00658 -0.00658 -1.20707 D24 1.96025 -0.00010 0.00000 -0.01102 -0.01102 1.94923 D25 -1.12237 0.00022 0.00000 0.01471 0.01471 -1.10767 D26 3.03027 0.00018 0.00000 0.01553 0.01554 3.04581 D27 0.97364 0.00026 0.00000 0.01587 0.01586 0.98950 D28 -0.03108 0.00006 0.00000 0.00762 0.00762 -0.02346 D29 3.12719 0.00002 0.00000 0.00535 0.00535 3.13254 D30 3.09063 0.00008 0.00000 0.01223 0.01223 3.10285 D31 -0.03429 0.00004 0.00000 0.00996 0.00996 -0.02433 D32 3.11641 0.00001 0.00000 0.00353 0.00353 3.11994 D33 -0.02737 0.00001 0.00000 0.00356 0.00356 -0.02382 D34 -0.00425 -0.00001 0.00000 -0.00131 -0.00131 -0.00556 D35 3.13515 -0.00001 0.00000 -0.00128 -0.00129 3.13386 D36 -3.13317 -0.00001 0.00000 -0.00043 -0.00043 -3.13360 D37 0.01943 -0.00002 0.00000 -0.00092 -0.00092 0.01850 D38 -0.00926 0.00003 0.00000 0.00198 0.00198 -0.00728 D39 -3.13984 0.00002 0.00000 0.00148 0.00148 -3.13836 D40 -1.85335 0.00038 0.00000 0.00183 0.00183 -1.85152 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.025538 0.001800 NO RMS Displacement 0.006730 0.001200 NO Predicted change in Energy=-8.466974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453801 -0.172136 -0.000713 2 6 0 -0.266059 1.198395 -0.105005 3 6 0 -1.574532 -0.133543 -2.124709 4 6 0 -1.134276 -0.864114 -1.023422 5 1 0 0.022044 -0.736275 0.802017 6 1 0 -1.175942 -1.947695 -1.019849 7 1 0 -1.916444 -0.635742 -3.031780 8 1 0 0.338343 1.730558 0.630267 9 6 0 -1.956988 1.293823 -1.951256 10 6 0 -1.234901 2.014292 -0.869243 11 6 0 -1.443459 3.306964 -0.577958 12 6 0 -2.901703 1.847782 -2.723271 13 1 0 -2.145771 3.934104 -1.106154 14 1 0 -0.916640 3.830559 0.206146 15 1 0 -3.227152 2.874226 -2.622209 16 1 0 -3.415239 1.316290 -3.511623 17 8 0 0.168283 0.292653 -2.793972 18 16 0 1.086180 1.120787 -1.995795 19 8 0 1.491644 2.478845 -2.155673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387256 0.000000 3 C 2.401851 2.750521 0.000000 4 C 1.409899 2.418933 1.392980 0.000000 5 H 1.090439 2.156071 3.387929 2.164635 0.000000 6 H 2.170883 3.400398 2.161189 1.084387 2.494374 7 H 3.397296 3.828034 1.091735 2.167358 4.297190 8 H 2.155428 1.090469 3.837167 3.411102 2.492951 9 C 2.865871 2.505392 1.487861 2.488860 3.952009 10 C 2.478896 1.479325 2.510924 2.884288 3.455233 11 C 3.662891 2.460898 3.774481 4.206178 4.516616 12 C 4.181460 3.771424 2.458720 3.656182 5.258640 13 H 4.576676 3.466947 4.231963 4.904372 5.491173 14 H 4.034672 2.729168 4.645408 4.857897 4.700230 15 H 4.883035 4.232351 3.467756 4.572903 5.942922 16 H 4.828252 4.640720 2.722820 4.018470 5.885187 17 O 2.899191 2.870464 1.914931 2.483871 3.743155 18 S 2.832586 2.325867 2.944376 3.133012 3.522615 19 O 3.931451 2.989032 4.028271 4.399185 4.609192 6 7 8 9 10 6 H 0.000000 7 H 2.513450 0.000000 8 H 4.306446 4.908566 0.000000 9 C 3.461934 2.211876 3.481887 0.000000 10 C 3.965286 3.487656 2.191833 1.487023 0.000000 11 C 5.279988 4.667964 2.668274 2.490461 1.341397 12 C 4.503947 2.689573 4.664532 1.339912 2.498675 13 H 5.961843 4.964284 3.747212 2.778654 2.138104 14 H 5.912573 5.606391 2.482915 3.488802 2.134614 15 H 5.479593 3.769029 4.959771 2.135690 2.789524 16 H 4.677284 2.507402 5.605020 2.135825 3.496177 17 O 3.158102 2.294462 3.717782 2.495854 2.938971 18 S 3.935130 3.629656 2.797728 3.048408 2.730364 19 O 5.291537 4.699285 3.106686 3.652277 3.050371 11 12 13 14 15 11 C 0.000000 12 C 2.976249 0.000000 13 H 1.079601 2.745767 0.000000 14 H 1.080050 4.056275 1.801004 0.000000 15 H 2.747323 1.081535 2.142696 3.775266 0.000000 16 H 4.056734 1.080603 3.775020 5.136765 1.803774 17 O 4.073636 3.442127 4.632898 4.763880 4.268841 18 S 3.631626 4.118367 4.376267 4.025257 4.698061 19 O 3.433628 4.474585 4.055868 3.633890 4.758259 16 17 18 19 16 H 0.000000 17 O 3.795325 0.000000 18 S 4.753812 1.471539 0.000000 19 O 5.221843 2.634036 1.426283 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 0.211779 -1.278507 1.587347 2 6 0 0.275121 0.100861 1.453893 3 6 0 -0.916361 -1.385195 -0.530389 4 6 0 -0.407806 -2.050060 0.583038 5 1 0 0.739621 -1.780704 2.398666 6 1 0 -0.351866 -3.132690 0.609060 7 1 0 -1.215357 -1.934950 -1.424959 8 1 0 0.832162 0.700428 2.174551 9 6 0 -1.424903 0.005374 -0.383984 10 6 0 -0.766199 0.810273 0.678788 11 6 0 -1.088969 2.084807 0.944739 12 6 0 -2.418674 0.455969 -1.161639 13 1 0 -1.846926 2.635144 0.407928 14 1 0 -0.608230 2.669898 1.714848 15 1 0 -2.834685 1.450928 -1.079726 16 1 0 -2.885491 -0.135882 -1.935910 17 8 0 0.778390 -0.818312 -1.218448 18 16 0 1.621295 0.105437 -0.442802 19 8 0 1.902375 1.490774 -0.632850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992747 1.1004556 0.9346368 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 349.5700536332 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001547 -0.002096 -0.004884 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954019526137E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.000147372 -0.000255727 -0.000020444 2 6 0.000140315 0.000024930 -0.000080070 3 6 0.000068915 0.000286172 -0.000254248 4 6 0.000110215 -0.000059221 0.000270022 5 1 0.000005546 -0.000010284 -0.000003838 6 1 0.000013699 -0.000004624 -0.000003638 7 1 -0.000023018 0.000015923 -0.000010271 8 1 0.000008228 0.000014002 -0.000005446 9 6 -0.000086570 -0.000031817 0.000151017 10 6 -0.000015332 0.000043054 -0.000055247 11 6 -0.000030713 -0.000003462 0.000028179 12 6 0.000040623 0.000026935 -0.000039228 13 1 -0.000001332 0.000002126 0.000001096 14 1 0.000003509 0.000000203 -0.000000835 15 1 0.000002688 0.000004722 -0.000005932 16 1 -0.000004740 -0.000000368 0.000002982 17 8 -0.000078211 -0.000488887 -0.000120550 18 16 -0.000105742 0.000392137 0.000221371 19 8 0.000099292 0.000044186 -0.000074921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488887 RMS 0.000124882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320962 RMS 0.000083402 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06407 0.00217 0.01009 0.01174 0.01273 Eigenvalues --- 0.01692 0.01850 0.01924 0.02008 0.02161 Eigenvalues --- 0.02351 0.02855 0.03789 0.04394 0.04516 Eigenvalues --- 0.04651 0.06522 0.07892 0.08502 0.08582 Eigenvalues --- 0.08597 0.10159 0.10479 0.10693 0.10807 Eigenvalues --- 0.10923 0.13570 0.14149 0.14937 0.15517 Eigenvalues --- 0.17935 0.18479 0.26038 0.26395 0.26849 Eigenvalues --- 0.26894 0.27295 0.27930 0.27975 0.28050 Eigenvalues --- 0.34045 0.37084 0.37491 0.39526 0.46284 Eigenvalues --- 0.50355 0.58794 0.61498 0.73827 0.75577 Eigenvalues --- 0.77505 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D15 R18 1 -0.76792 0.19198 -0.18282 -0.18135 0.17598 D4 D19 D16 D20 D10 1 0.17543 0.17438 -0.16970 0.15401 -0.14669 RFO step: Lambda0=8.054180748D-07 Lambda=-6.19901349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347627 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00012 0.00000 -0.00033 -0.00033 2.62121 R2 2.66432 -0.00022 0.00000 0.00025 0.00025 2.66458 R3 2.06063 0.00000 0.00000 -0.00001 -0.00001 2.06062 R4 2.06069 0.00001 0.00000 -0.00007 -0.00007 2.06062 R5 2.79552 0.00010 0.00000 0.00008 0.00008 2.79560 R6 2.63235 0.00023 0.00000 -0.00029 -0.00029 2.63206 R7 2.06308 0.00001 0.00000 -0.00006 -0.00006 2.06302 R8 2.81165 -0.00001 0.00000 -0.00014 -0.00014 2.81151 R9 3.61870 -0.00010 0.00000 0.00271 0.00271 3.62141 R10 2.04919 0.00000 0.00000 0.00005 0.00005 2.04924 R11 2.81007 0.00001 0.00000 0.00002 0.00002 2.81009 R12 2.53207 0.00001 0.00000 0.00004 0.00004 2.53211 R13 2.53487 0.00001 0.00000 0.00000 0.00000 2.53487 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04100 0.00000 0.00000 -0.00001 -0.00001 2.04099 R16 2.04381 0.00000 0.00000 0.00001 0.00001 2.04382 R17 2.04204 0.00000 0.00000 0.00002 0.00002 2.04206 R18 2.78081 0.00032 0.00000 -0.00048 -0.00048 2.78033 R19 2.69528 0.00008 0.00000 -0.00018 -0.00018 2.69511 A1 2.08940 -0.00006 0.00000 -0.00016 -0.00016 2.08924 A2 2.10296 0.00003 0.00000 0.00017 0.00017 2.10313 A3 2.08367 0.00002 0.00000 -0.00005 -0.00005 2.08362 A4 2.10186 -0.00001 0.00000 0.00027 0.00027 2.10212 A5 2.08873 0.00002 0.00000 -0.00031 -0.00031 2.08842 A6 2.02882 -0.00002 0.00000 0.00012 0.00012 2.02895 A7 2.11133 -0.00008 0.00000 -0.00017 -0.00017 2.11116 A8 2.08543 0.00001 0.00000 -0.00016 -0.00016 2.08527 A9 1.67639 0.00004 0.00000 -0.00007 -0.00007 1.67631 A10 2.04615 0.00007 0.00000 0.00030 0.00030 2.04645 A11 1.66798 0.00003 0.00000 -0.00055 -0.00055 1.66743 A12 1.63201 -0.00005 0.00000 0.00075 0.00075 1.63276 A13 2.05852 0.00005 0.00000 0.00016 0.00016 2.05868 A14 2.10202 -0.00004 0.00000 -0.00017 -0.00017 2.10186 A15 2.11126 -0.00002 0.00000 -0.00007 -0.00007 2.11119 A16 2.00955 -0.00007 0.00000 0.00011 0.00011 2.00966 A17 2.10678 0.00005 0.00000 0.00005 0.00005 2.10683 A18 2.16676 0.00002 0.00000 -0.00015 -0.00015 2.16661 A19 2.01165 0.00002 0.00000 -0.00009 -0.00009 2.01156 A20 2.11899 -0.00002 0.00000 -0.00004 -0.00004 2.11895 A21 2.15246 0.00000 0.00000 0.00012 0.00012 2.15257 A22 2.15880 0.00000 0.00000 0.00002 0.00002 2.15882 A23 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A24 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A25 2.15399 0.00000 0.00000 0.00003 0.00003 2.15402 A26 2.15563 0.00000 0.00000 -0.00003 -0.00003 2.15561 A27 1.97356 0.00000 0.00000 0.00000 0.00000 1.97356 A28 2.09831 -0.00021 0.00000 -0.00156 -0.00156 2.09674 A29 2.28151 -0.00002 0.00000 0.00038 0.00038 2.28188 D1 -3.04085 0.00002 0.00000 0.00064 0.00064 -3.04021 D2 0.49076 0.00005 0.00000 0.00039 0.00039 0.49115 D3 -0.02825 -0.00003 0.00000 0.00025 0.00025 -0.02799 D4 -2.77982 0.00001 0.00000 0.00000 0.00000 -2.77982 D5 0.02058 -0.00003 0.00000 0.00106 0.00106 0.02164 D6 3.00219 -0.00006 0.00000 0.00049 0.00049 3.00269 D7 -2.99346 0.00001 0.00000 0.00142 0.00142 -2.99203 D8 -0.01184 -0.00002 0.00000 0.00086 0.00086 -0.01098 D9 -0.46896 -0.00004 0.00000 -0.00224 -0.00224 -0.47120 D10 2.65852 -0.00005 0.00000 -0.00307 -0.00307 2.65545 D11 3.04682 -0.00002 0.00000 -0.00252 -0.00252 3.04429 D12 -0.10888 -0.00002 0.00000 -0.00335 -0.00335 -0.11223 D13 2.91714 -0.00004 0.00000 -0.00059 -0.00059 2.91655 D14 -0.06359 -0.00001 0.00000 -0.00001 -0.00001 -0.06360 D15 -0.53378 -0.00003 0.00000 -0.00065 -0.00065 -0.53443 D16 2.76868 0.00000 0.00000 -0.00008 -0.00008 2.76860 D17 1.16799 -0.00007 0.00000 0.00015 0.00015 1.16814 D18 -1.81273 -0.00004 0.00000 0.00072 0.00072 -1.81201 D19 0.52033 0.00002 0.00000 -0.00124 -0.00124 0.51909 D20 -2.60656 -0.00001 0.00000 -0.00218 -0.00218 -2.60874 D21 -2.91922 0.00000 0.00000 -0.00138 -0.00138 -2.92060 D22 0.23708 -0.00003 0.00000 -0.00233 -0.00233 0.23476 D23 -1.20707 0.00001 0.00000 -0.00157 -0.00157 -1.20863 D24 1.94923 -0.00002 0.00000 -0.00251 -0.00251 1.94672 D25 -1.10767 -0.00029 0.00000 -0.00617 -0.00617 -1.11384 D26 3.04581 -0.00022 0.00000 -0.00588 -0.00588 3.03993 D27 0.98950 -0.00029 0.00000 -0.00622 -0.00622 0.98328 D28 -0.02346 -0.00001 0.00000 0.00248 0.00248 -0.02098 D29 3.13254 -0.00001 0.00000 0.00333 0.00333 3.13587 D30 3.10285 0.00002 0.00000 0.00346 0.00346 3.10631 D31 -0.02433 0.00002 0.00000 0.00431 0.00431 -0.02002 D32 3.11994 0.00002 0.00000 0.00064 0.00064 3.12058 D33 -0.02382 0.00002 0.00000 0.00083 0.00083 -0.02299 D34 -0.00556 -0.00001 0.00000 -0.00039 -0.00039 -0.00596 D35 3.13386 -0.00001 0.00000 -0.00021 -0.00021 3.13366 D36 -3.13360 0.00000 0.00000 0.00070 0.00070 -3.13290 D37 0.01850 0.00000 0.00000 0.00057 0.00057 0.01907 D38 -0.00728 0.00000 0.00000 -0.00020 -0.00020 -0.00748 D39 -3.13836 0.00000 0.00000 -0.00033 -0.00033 -3.13869 D40 -1.85152 -0.00022 0.00000 -0.00122 -0.00122 -1.85274 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.018976 0.001800 NO RMS Displacement 0.003479 0.001200 NO Predicted change in Energy=-2.696793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454020 -0.172121 0.000404 2 6 0 -0.265629 1.198101 -0.104471 3 6 0 -1.574879 -0.133861 -2.123642 4 6 0 -1.135550 -0.863971 -1.021874 5 1 0 0.022202 -0.736440 0.802774 6 1 0 -1.178169 -1.947539 -1.017643 7 1 0 -1.916949 -0.636542 -3.030347 8 1 0 0.339908 1.730340 0.629756 9 6 0 -1.956189 1.293832 -1.951016 10 6 0 -1.235024 2.013955 -0.868140 11 6 0 -1.445407 3.305906 -0.574969 12 6 0 -2.898516 1.848912 -2.725179 13 1 0 -2.148600 3.932840 -1.102238 14 1 0 -0.919412 3.829059 0.209977 15 1 0 -3.222676 2.875876 -2.625177 16 1 0 -3.411327 1.317814 -3.514280 17 8 0 0.169809 0.289498 -2.793934 18 16 0 1.084352 1.123497 -1.998489 19 8 0 1.489662 2.480617 -2.165714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387083 0.000000 3 C 2.401949 2.750510 0.000000 4 C 1.410033 2.418787 1.392825 0.000000 5 H 1.090431 2.156012 3.387872 2.164716 0.000000 6 H 2.170926 3.400244 2.161028 1.084414 2.494307 7 H 3.397249 3.827992 1.091703 2.167088 4.296871 8 H 2.155404 1.090433 3.837037 3.411057 2.493166 9 C 2.865933 2.505371 1.487785 2.488547 3.952138 10 C 2.478561 1.479370 2.510955 2.883745 3.455031 11 C 3.662045 2.460911 3.774539 4.205188 4.515818 12 C 4.181978 3.771440 2.458709 3.656368 5.259381 13 H 4.575820 3.466975 4.232076 4.903277 5.490321 14 H 4.033603 2.729148 4.645443 4.856820 4.699130 15 H 4.883587 4.232377 3.467750 4.573088 5.943813 16 H 4.828932 4.640749 2.722825 4.018885 5.886089 17 O 2.900100 2.871999 1.916367 2.484884 3.743080 18 S 2.835628 2.327084 2.944168 3.135566 3.526273 19 O 3.937891 2.995767 4.028483 4.402997 4.616797 6 7 8 9 10 6 H 0.000000 7 H 2.513063 0.000000 8 H 4.306423 4.908349 0.000000 9 C 3.461645 2.211977 3.481807 0.000000 10 C 3.964721 3.487878 2.191926 1.487036 0.000000 11 C 5.278831 4.668418 2.668542 2.490551 1.341397 12 C 4.504255 2.689625 4.664444 1.339934 2.498607 13 H 5.960515 4.964929 3.747463 2.778814 2.138116 14 H 5.911267 5.606814 2.483288 3.488863 2.134607 15 H 5.479919 3.769107 4.959723 2.135731 2.789417 16 H 4.677898 2.507363 5.604907 2.135837 3.496136 17 O 3.158573 2.295212 3.718416 2.497812 2.942107 18 S 3.938568 3.629088 2.798236 3.045678 2.729489 19 O 5.295654 4.697794 3.114402 3.650814 3.053750 11 12 13 14 15 11 C 0.000000 12 C 2.976199 0.000000 13 H 1.079602 2.745736 0.000000 14 H 1.080045 4.056226 1.800994 0.000000 15 H 2.747174 1.081543 2.142465 3.775139 0.000000 16 H 4.056711 1.080611 3.775021 5.136738 1.803788 17 O 4.078167 3.442546 4.637973 4.768477 4.269285 18 S 3.631666 4.113095 4.375803 4.026469 4.691915 19 O 3.438925 4.468575 4.059173 3.642230 4.751155 16 17 18 19 16 H 0.000000 17 O 3.794848 0.000000 18 S 4.748317 1.471285 0.000000 19 O 5.214445 2.633947 1.426189 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 0.205623 -1.283650 1.586219 2 6 0 0.270813 0.095822 1.456575 3 6 0 -0.915149 -1.383707 -0.535860 4 6 0 -0.411851 -2.051806 0.577827 5 1 0 0.730719 -1.788716 2.397529 6 1 0 -0.357504 -3.134599 0.601439 7 1 0 -1.211364 -1.931095 -1.432764 8 1 0 0.826723 0.693083 2.179960 9 6 0 -1.422387 0.007091 -0.387898 10 6 0 -0.767936 0.808028 0.680497 11 6 0 -1.092750 2.081073 0.951049 12 6 0 -2.410888 0.461837 -1.169881 13 1 0 -1.849377 2.633154 0.414149 14 1 0 -0.615230 2.663091 1.725471 15 1 0 -2.825442 1.457375 -1.087514 16 1 0 -2.874569 -0.126990 -1.948344 17 8 0 0.784439 -0.818309 -1.217174 18 16 0 1.621192 0.108151 -0.438588 19 8 0 1.903576 1.492829 -0.630786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975414 1.1002985 0.9350632 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 349.5314661331 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001292 0.001408 0.000113 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953724349313E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000021712 -0.000136787 -0.000032167 2 6 0.000039078 0.000148340 -0.000040819 3 6 -0.000162999 0.000089812 -0.000074793 4 6 0.000126811 -0.000083322 0.000092781 5 1 -0.000001527 -0.000007404 -0.000005654 6 1 0.000029282 -0.000006250 -0.000003229 7 1 -0.000029371 0.000040484 -0.000026696 8 1 0.000003643 0.000004414 0.000001904 9 6 0.000027517 0.000014137 0.000025371 10 6 -0.000012710 0.000024908 -0.000030871 11 6 -0.000013513 -0.000006239 0.000011880 12 6 0.000026424 0.000013198 -0.000016397 13 1 -0.000000837 0.000000681 0.000000778 14 1 -0.000000282 0.000000494 -0.000001169 15 1 -0.000000148 0.000001023 -0.000001223 16 1 -0.000000843 -0.000000721 0.000000227 17 8 -0.000071936 -0.000251164 -0.000012094 18 16 0.000096253 0.000144564 0.000072515 19 8 -0.000033131 0.000009831 0.000039656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251164 RMS 0.000063930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229525 RMS 0.000051715 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06050 -0.00136 0.00942 0.01068 0.01165 Eigenvalues --- 0.01688 0.01802 0.01919 0.01989 0.02185 Eigenvalues --- 0.02386 0.02840 0.03872 0.04395 0.04513 Eigenvalues --- 0.04791 0.06531 0.07904 0.08496 0.08578 Eigenvalues --- 0.08597 0.10158 0.10478 0.10694 0.10808 Eigenvalues --- 0.10923 0.13570 0.14202 0.14937 0.15522 Eigenvalues --- 0.17938 0.18639 0.26039 0.26395 0.26849 Eigenvalues --- 0.26894 0.27294 0.27930 0.27978 0.28050 Eigenvalues --- 0.33992 0.37091 0.37483 0.39520 0.46265 Eigenvalues --- 0.50352 0.58806 0.61498 0.73826 0.75577 Eigenvalues --- 0.77505 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 0.76422 0.20436 -0.19913 0.19060 -0.17833 D10 D16 D19 R18 D20 1 0.17435 0.17350 -0.16859 -0.16683 -0.14067 RFO step: Lambda0=1.149627316D-07 Lambda=-1.36884311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14862007 RMS(Int)= 0.01036133 Iteration 2 RMS(Cart)= 0.01769352 RMS(Int)= 0.00106970 Iteration 3 RMS(Cart)= 0.00028860 RMS(Int)= 0.00105409 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00105409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62121 0.00016 0.00000 0.00511 0.00573 2.62694 R2 2.66458 -0.00003 0.00000 -0.00151 -0.00041 2.66417 R3 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R4 2.06062 0.00001 0.00000 0.00000 0.00000 2.06062 R5 2.79560 0.00001 0.00000 0.00021 -0.00023 2.79537 R6 2.63206 0.00012 0.00000 0.00195 0.00239 2.63445 R7 2.06302 0.00001 0.00000 0.00218 0.00218 2.06520 R8 2.81151 0.00002 0.00000 -0.00147 -0.00198 2.80952 R9 3.62141 -0.00006 0.00000 0.00811 0.00811 3.62952 R10 2.04924 0.00001 0.00000 -0.00054 -0.00054 2.04871 R11 2.81009 -0.00003 0.00000 -0.00180 -0.00288 2.80721 R12 2.53211 0.00000 0.00000 0.00138 0.00138 2.53349 R13 2.53487 0.00000 0.00000 -0.00122 -0.00122 2.53365 R14 2.04015 0.00000 0.00000 -0.00033 -0.00033 2.03982 R15 2.04099 0.00000 0.00000 -0.00054 -0.00054 2.04045 R16 2.04382 0.00000 0.00000 0.00092 0.00092 2.04474 R17 2.04206 0.00000 0.00000 0.00036 0.00036 2.04242 R18 2.78033 0.00019 0.00000 0.00861 0.00861 2.78894 R19 2.69511 0.00000 0.00000 0.00546 0.00546 2.70057 A1 2.08924 0.00001 0.00000 0.00062 -0.00041 2.08883 A2 2.10313 0.00000 0.00000 -0.00124 -0.00076 2.10237 A3 2.08362 -0.00001 0.00000 0.00132 0.00187 2.08549 A4 2.10212 -0.00001 0.00000 0.00257 0.00356 2.10568 A5 2.08842 0.00002 0.00000 -0.01589 -0.01857 2.06985 A6 2.02895 -0.00001 0.00000 0.00193 0.00307 2.03202 A7 2.11116 0.00002 0.00000 -0.00292 -0.00154 2.10962 A8 2.08527 0.00004 0.00000 0.02129 0.01905 2.10432 A9 1.67631 -0.00016 0.00000 -0.05354 -0.05328 1.62303 A10 2.04645 -0.00005 0.00000 -0.01766 -0.01675 2.02970 A11 1.66743 0.00008 0.00000 0.04752 0.04748 1.71491 A12 1.63276 0.00002 0.00000 0.00491 0.00534 1.63810 A13 2.05868 -0.00005 0.00000 -0.00398 -0.00509 2.05359 A14 2.10186 0.00002 0.00000 0.00265 0.00322 2.10508 A15 2.11119 0.00004 0.00000 0.00184 0.00240 2.11359 A16 2.00966 0.00002 0.00000 0.00476 -0.00039 2.00926 A17 2.10683 0.00000 0.00000 0.00065 0.00275 2.10958 A18 2.16661 -0.00002 0.00000 -0.00484 -0.00272 2.16389 A19 2.01156 -0.00002 0.00000 -0.00383 -0.00864 2.00292 A20 2.11895 0.00001 0.00000 -0.00142 0.00082 2.11976 A21 2.15257 0.00001 0.00000 0.00488 0.00711 2.15969 A22 2.15882 0.00000 0.00000 0.00020 0.00020 2.15902 A23 2.15194 0.00000 0.00000 -0.00076 -0.00076 2.15119 A24 1.97238 0.00000 0.00000 0.00056 0.00056 1.97294 A25 2.15402 0.00000 0.00000 -0.00121 -0.00121 2.15280 A26 2.15561 0.00000 0.00000 0.00061 0.00061 2.15622 A27 1.97356 0.00000 0.00000 0.00061 0.00061 1.97417 A28 2.09674 -0.00023 0.00000 -0.00612 -0.00612 2.09062 A29 2.28188 0.00003 0.00000 -0.02389 -0.02389 2.25799 D1 -3.04021 -0.00001 0.00000 -0.00985 -0.01024 -3.05045 D2 0.49115 -0.00002 0.00000 0.02315 0.02242 0.51357 D3 -0.02799 0.00000 0.00000 -0.00353 -0.00365 -0.03164 D4 -2.77982 -0.00001 0.00000 0.02947 0.02901 -2.75081 D5 0.02164 0.00000 0.00000 0.03673 0.03658 0.05821 D6 3.00269 -0.00001 0.00000 0.04037 0.04052 3.04321 D7 -2.99203 0.00000 0.00000 0.03067 0.03025 -2.96178 D8 -0.01098 -0.00001 0.00000 0.03431 0.03420 0.02321 D9 -0.47120 -0.00001 0.00000 -0.14599 -0.14565 -0.61685 D10 2.65545 0.00001 0.00000 -0.17286 -0.17259 2.48286 D11 3.04429 -0.00002 0.00000 -0.11469 -0.11472 2.92957 D12 -0.11223 0.00000 0.00000 -0.14157 -0.14166 -0.25390 D13 2.91655 -0.00002 0.00000 0.02177 0.02216 2.93871 D14 -0.06360 -0.00001 0.00000 0.01803 0.01811 -0.04549 D15 -0.53443 0.00004 0.00000 0.02140 0.02209 -0.51234 D16 2.76860 0.00005 0.00000 0.01766 0.01805 2.78665 D17 1.16814 -0.00002 0.00000 -0.00030 -0.00037 1.16777 D18 -1.81201 -0.00001 0.00000 -0.00404 -0.00441 -1.81642 D19 0.51909 -0.00005 0.00000 -0.14330 -0.14350 0.37558 D20 -2.60874 -0.00006 0.00000 -0.18810 -0.18844 -2.79718 D21 -2.92060 0.00002 0.00000 -0.14140 -0.14126 -3.06186 D22 0.23476 0.00001 0.00000 -0.18621 -0.18620 0.04856 D23 -1.20863 0.00012 0.00000 -0.08736 -0.08734 -1.29597 D24 1.94672 0.00010 0.00000 -0.13216 -0.13228 1.81445 D25 -1.11384 -0.00003 0.00000 -0.12168 -0.12108 -1.23491 D26 3.03993 -0.00004 0.00000 -0.11785 -0.11728 2.92265 D27 0.98328 0.00000 0.00000 -0.10645 -0.10762 0.87566 D28 -0.02098 0.00005 0.00000 0.19747 0.19722 0.17624 D29 3.13587 0.00003 0.00000 0.22499 0.22492 -2.92239 D30 3.10631 0.00006 0.00000 0.24406 0.24378 -2.93309 D31 -0.02002 0.00004 0.00000 0.27158 0.27149 0.25147 D32 3.12058 0.00001 0.00000 0.04011 0.04011 -3.12249 D33 -0.02299 0.00001 0.00000 0.03977 0.03977 0.01678 D34 -0.00596 -0.00001 0.00000 -0.00897 -0.00898 -0.01493 D35 3.13366 -0.00001 0.00000 -0.00932 -0.00932 3.12433 D36 -3.13290 -0.00001 0.00000 0.02427 0.02446 -3.10844 D37 0.01907 -0.00001 0.00000 0.02441 0.02461 0.04367 D38 -0.00748 0.00001 0.00000 -0.00491 -0.00510 -0.01258 D39 -3.13869 0.00001 0.00000 -0.00477 -0.00496 3.13953 D40 -1.85274 0.00010 0.00000 0.24419 0.24419 -1.60855 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.487530 0.001800 NO RMS Displacement 0.159902 0.001200 NO Predicted change in Energy=-4.641814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388192 -0.141650 -0.009707 2 6 0 -0.197655 1.227228 -0.159002 3 6 0 -1.627710 -0.140004 -2.063865 4 6 0 -1.151150 -0.848212 -0.961677 5 1 0 0.139514 -0.691336 0.770300 6 1 0 -1.234184 -1.927981 -0.911288 7 1 0 -2.058403 -0.661715 -2.922152 8 1 0 0.458131 1.774352 0.518971 9 6 0 -1.928151 1.312149 -1.957240 10 6 0 -1.244824 2.017373 -0.842582 11 6 0 -1.567007 3.253201 -0.434489 12 6 0 -2.732815 1.915052 -2.844035 13 1 0 -2.344340 3.849843 -0.887183 14 1 0 -1.066096 3.757802 0.378127 15 1 0 -2.964686 2.971535 -2.814583 16 1 0 -3.214300 1.397680 -3.661732 17 8 0 0.135514 0.144417 -2.770321 18 16 0 1.057792 1.072674 -2.087785 19 8 0 1.272148 2.467364 -2.313959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390115 0.000000 3 C 2.399160 2.746430 0.000000 4 C 1.409816 2.420927 1.394090 0.000000 5 H 1.090431 2.158280 3.385194 2.165679 0.000000 6 H 2.172448 3.405241 2.163367 1.084128 2.498815 7 H 3.397412 3.829554 1.092857 2.168261 4.297199 8 H 2.160284 1.090435 3.832301 3.414666 2.498860 9 C 2.877132 2.497096 1.486735 2.502406 3.965938 10 C 2.467565 1.479248 2.508467 2.869588 3.443092 11 C 3.618708 2.460809 3.764623 4.156013 4.463530 12 C 4.214343 3.756267 2.460320 3.698724 5.301598 13 H 4.530838 3.466499 4.221021 4.847780 5.434987 14 H 3.976895 2.728828 4.633748 4.797674 4.626243 15 H 4.919102 4.213215 3.468827 4.616562 5.992000 16 H 4.867618 4.625831 2.726704 4.073195 5.937588 17 O 2.824374 2.846483 1.920660 2.431462 3.637924 18 S 2.807821 2.306563 2.946706 3.136454 3.481898 19 O 3.856587 2.888269 3.907696 4.323666 4.557729 6 7 8 9 10 6 H 0.000000 7 H 2.515222 0.000000 8 H 4.314723 4.910060 0.000000 9 C 3.474773 2.200945 3.469812 0.000000 10 C 3.945966 3.487697 2.193842 1.485509 0.000000 11 C 5.213708 4.664386 2.682771 2.493367 1.340750 12 C 4.555250 2.664706 4.638075 1.340664 2.496077 13 H 5.883560 4.957521 3.760156 2.785342 2.137492 14 H 5.832578 5.604342 2.505430 3.489742 2.133347 15 H 5.533753 3.746122 4.925597 2.136119 2.785164 16 H 4.748244 2.474708 5.577356 2.137004 3.494346 17 O 3.102725 2.342258 3.685133 2.506673 3.021502 18 S 3.954898 3.662642 2.765343 2.998374 2.782989 19 O 5.250547 4.610163 3.027933 3.421065 2.950015 11 12 13 14 15 11 C 0.000000 12 C 2.992601 0.000000 13 H 1.079426 2.779137 0.000000 14 H 1.079759 4.068908 1.800941 0.000000 15 H 2.774471 1.082030 2.207063 3.796874 0.000000 16 H 4.070826 1.080800 3.803690 5.148341 1.804713 17 O 4.244905 3.371631 4.840048 4.940965 4.195927 18 S 3.791787 3.956036 4.552869 4.219186 4.507132 19 O 3.494387 4.077470 4.126248 3.792089 4.295995 16 17 18 19 16 H 0.000000 17 O 3.685992 0.000000 18 S 4.564395 1.475843 0.000000 19 O 4.805094 2.626079 1.429079 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 0.559221 -1.133812 1.593713 2 6 0 0.208510 0.202750 1.441979 3 6 0 -0.453448 -1.586604 -0.533598 4 6 0 0.193160 -2.068339 0.603643 5 1 0 1.210684 -1.444972 2.410913 6 1 0 0.535722 -3.095363 0.660281 7 1 0 -0.592341 -2.222559 -1.411440 8 1 0 0.555301 0.952647 2.153624 9 6 0 -1.303378 -0.368906 -0.461410 10 6 0 -1.019940 0.530916 0.686074 11 6 0 -1.823858 1.536623 1.060082 12 6 0 -2.223433 -0.115399 -1.403012 13 1 0 -2.743076 1.788729 0.553483 14 1 0 -1.610979 2.184923 1.896902 15 1 0 -2.851029 0.766021 -1.399345 16 1 0 -2.413168 -0.767790 -2.243556 17 8 0 1.098292 -0.625770 -1.131794 18 16 0 1.540629 0.578967 -0.403056 19 8 0 1.206437 1.949711 -0.630306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2725955 1.1219336 0.9703821 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 350.5654080582 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987660 -0.002857 0.022240 -0.155002 Ang= -18.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108079315015E-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 -0.001193060 -0.001368966 0.000602662 2 6 0.001889505 -0.002196619 0.000700046 3 6 0.000470527 -0.000828770 -0.001133601 4 6 -0.000422478 0.001088611 0.003241524 5 1 -0.000051051 -0.000086930 -0.000107734 6 1 0.000279555 0.000008609 -0.000244069 7 1 0.001842765 -0.000567133 -0.000140819 8 1 -0.000403165 0.000057933 0.000277924 9 6 0.000785654 0.000646162 -0.001484301 10 6 -0.000315694 0.000682250 0.000480135 11 6 0.000311553 -0.000116436 -0.000957822 12 6 -0.000640736 -0.000228958 0.001054419 13 1 0.000049941 -0.000112130 -0.000015639 14 1 0.000033882 -0.000005375 -0.000014573 15 1 0.000072662 -0.000055248 0.000089572 16 1 0.000091475 0.000003531 -0.000043505 17 8 -0.001640202 0.001314903 -0.003488631 18 16 -0.003976860 0.000742438 0.003989831 19 8 0.002815728 0.001022128 -0.002805418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989831 RMS 0.001345224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007630313 RMS 0.001437801 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06047 0.00080 0.01039 0.01140 0.01217 Eigenvalues --- 0.01689 0.01803 0.01919 0.01989 0.02182 Eigenvalues --- 0.02401 0.02842 0.03872 0.04408 0.04518 Eigenvalues --- 0.04987 0.06533 0.07908 0.08510 0.08593 Eigenvalues --- 0.08603 0.10152 0.10458 0.10694 0.10804 Eigenvalues --- 0.10909 0.13588 0.14253 0.14916 0.15448 Eigenvalues --- 0.17938 0.18884 0.26030 0.26394 0.26849 Eigenvalues --- 0.26894 0.27280 0.27930 0.27981 0.28049 Eigenvalues --- 0.34005 0.37066 0.37468 0.39479 0.46244 Eigenvalues --- 0.50345 0.58801 0.61491 0.73855 0.75572 Eigenvalues --- 0.77508 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D10 1 0.76331 0.21267 -0.19728 0.19070 0.18376 D4 D16 R18 D19 R2 1 -0.17750 0.17427 -0.16711 -0.16142 0.13568 RFO step: Lambda0=4.333927016D-05 Lambda=-2.30896608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05040018 RMS(Int)= 0.00342407 Iteration 2 RMS(Cart)= 0.00667945 RMS(Int)= 0.00017327 Iteration 3 RMS(Cart)= 0.00008967 RMS(Int)= 0.00015604 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62694 -0.00077 0.00000 -0.00469 -0.00464 2.62229 R2 2.66417 -0.00183 0.00000 0.00040 0.00047 2.66464 R3 2.06062 -0.00006 0.00000 -0.00046 -0.00046 2.06016 R4 2.06062 -0.00004 0.00000 -0.00070 -0.00070 2.05992 R5 2.79537 0.00197 0.00000 0.00272 0.00269 2.79807 R6 2.63445 0.00245 0.00000 -0.00187 -0.00185 2.63260 R7 2.06520 -0.00034 0.00000 -0.00224 -0.00224 2.06297 R8 2.80952 -0.00041 0.00000 0.00074 0.00070 2.81022 R9 3.62952 -0.00127 0.00000 0.01527 0.01527 3.64479 R10 2.04871 -0.00004 0.00000 0.00127 0.00127 2.04997 R11 2.80721 0.00115 0.00000 0.00386 0.00379 2.81100 R12 2.53349 -0.00057 0.00000 -0.00098 -0.00098 2.53251 R13 2.53365 -0.00061 0.00000 -0.00003 -0.00003 2.53362 R14 2.03982 -0.00009 0.00000 0.00022 0.00022 2.04004 R15 2.04045 0.00000 0.00000 0.00017 0.00017 2.04062 R16 2.04474 -0.00007 0.00000 -0.00058 -0.00058 2.04416 R17 2.04242 -0.00001 0.00000 -0.00003 -0.00003 2.04239 R18 2.78894 0.00093 0.00000 -0.00647 -0.00647 2.78247 R19 2.70057 0.00186 0.00000 -0.00432 -0.00432 2.69625 A1 2.08883 -0.00100 0.00000 -0.00213 -0.00224 2.08659 A2 2.10237 0.00054 0.00000 0.00297 0.00301 2.10537 A3 2.08549 0.00038 0.00000 -0.00169 -0.00164 2.08385 A4 2.10568 0.00022 0.00000 0.00126 0.00132 2.10700 A5 2.06985 -0.00033 0.00000 0.00448 0.00428 2.07412 A6 2.03202 0.00000 0.00000 -0.00116 -0.00109 2.03093 A7 2.10962 -0.00133 0.00000 -0.00231 -0.00209 2.10753 A8 2.10432 -0.00092 0.00000 -0.00630 -0.00633 2.09799 A9 1.62303 0.00460 0.00000 0.04578 0.04576 1.66878 A10 2.02970 0.00225 0.00000 0.01528 0.01484 2.04454 A11 1.71491 -0.00138 0.00000 -0.03674 -0.03658 1.67834 A12 1.63810 -0.00349 0.00000 -0.03386 -0.03371 1.60439 A13 2.05359 0.00218 0.00000 0.00940 0.00927 2.06286 A14 2.10508 -0.00118 0.00000 -0.00575 -0.00570 2.09938 A15 2.11359 -0.00103 0.00000 -0.00469 -0.00463 2.10895 A16 2.00926 -0.00118 0.00000 0.00036 -0.00004 2.00923 A17 2.10958 0.00090 0.00000 0.00115 0.00129 2.11088 A18 2.16389 0.00028 0.00000 -0.00106 -0.00092 2.16297 A19 2.00292 0.00124 0.00000 0.00715 0.00680 2.00972 A20 2.11976 -0.00007 0.00000 -0.00122 -0.00104 2.11872 A21 2.15969 -0.00119 0.00000 -0.00585 -0.00568 2.15401 A22 2.15902 -0.00010 0.00000 -0.00047 -0.00048 2.15854 A23 2.15119 0.00003 0.00000 0.00094 0.00094 2.15212 A24 1.97294 0.00007 0.00000 -0.00044 -0.00044 1.97250 A25 2.15280 -0.00013 0.00000 0.00086 0.00086 2.15366 A26 2.15622 0.00004 0.00000 -0.00104 -0.00104 2.15518 A27 1.97417 0.00009 0.00000 0.00017 0.00017 1.97434 A28 2.09062 0.00079 0.00000 -0.01134 -0.01134 2.07928 A29 2.25799 -0.00027 0.00000 0.02056 0.02056 2.27856 D1 -3.05045 0.00017 0.00000 0.00617 0.00614 -3.04430 D2 0.51357 0.00047 0.00000 -0.00573 -0.00580 0.50777 D3 -0.03164 -0.00059 0.00000 -0.00194 -0.00196 -0.03360 D4 -2.75081 -0.00029 0.00000 -0.01384 -0.01391 -2.76472 D5 0.05821 -0.00100 0.00000 -0.01638 -0.01641 0.04181 D6 3.04321 -0.00125 0.00000 -0.02419 -0.02419 3.01902 D7 -2.96178 -0.00026 0.00000 -0.00868 -0.00873 -2.97052 D8 0.02321 -0.00051 0.00000 -0.01649 -0.01651 0.00670 D9 -0.61685 0.00022 0.00000 0.04031 0.04033 -0.57653 D10 2.48286 -0.00018 0.00000 0.04236 0.04238 2.52524 D11 2.92957 0.00046 0.00000 0.02840 0.02839 2.95796 D12 -0.25390 0.00006 0.00000 0.03045 0.03044 -0.22346 D13 2.93871 -0.00049 0.00000 -0.02349 -0.02338 2.91532 D14 -0.04549 -0.00023 0.00000 -0.01556 -0.01547 -0.06095 D15 -0.51234 -0.00007 0.00000 0.00459 0.00460 -0.50774 D16 2.78665 0.00019 0.00000 0.01253 0.01252 2.79917 D17 1.16777 -0.00149 0.00000 -0.00821 -0.00828 1.15949 D18 -1.81642 -0.00123 0.00000 -0.00027 -0.00037 -1.81679 D19 0.37558 0.00052 0.00000 0.02897 0.02891 0.40449 D20 -2.79718 0.00077 0.00000 0.04458 0.04454 -2.75265 D21 -3.06186 0.00034 0.00000 0.05301 0.05318 -3.00868 D22 0.04856 0.00059 0.00000 0.06863 0.06881 0.11737 D23 -1.29597 -0.00264 0.00000 -0.00339 -0.00356 -1.29953 D24 1.81445 -0.00239 0.00000 0.01223 0.01207 1.82652 D25 -1.23491 -0.00209 0.00000 0.06950 0.06957 -1.16535 D26 2.92265 -0.00146 0.00000 0.06813 0.06886 2.99151 D27 0.87566 -0.00286 0.00000 0.06476 0.06395 0.93961 D28 0.17624 -0.00137 0.00000 -0.05086 -0.05088 0.12536 D29 -2.92239 -0.00099 0.00000 -0.05310 -0.05311 -2.97551 D30 -2.93309 -0.00164 0.00000 -0.06707 -0.06708 -3.00016 D31 0.25147 -0.00126 0.00000 -0.06931 -0.06931 0.18216 D32 -3.12249 -0.00013 0.00000 -0.01106 -0.01106 -3.13355 D33 0.01678 -0.00021 0.00000 -0.01327 -0.01327 0.00351 D34 -0.01493 0.00012 0.00000 0.00602 0.00601 -0.00892 D35 3.12433 0.00004 0.00000 0.00381 0.00381 3.12814 D36 -3.10844 0.00019 0.00000 -0.00130 -0.00129 -3.10973 D37 0.04367 0.00021 0.00000 -0.00392 -0.00391 0.03977 D38 -0.01258 -0.00019 0.00000 0.00127 0.00126 -0.01132 D39 3.13953 -0.00016 0.00000 -0.00135 -0.00136 3.13817 D40 -1.60855 -0.00763 0.00000 -0.22859 -0.22859 -1.83715 Item Value Threshold Converged? Maximum Force 0.007630 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.267088 0.001800 NO RMS Displacement 0.053164 0.001200 NO Predicted change in Energy=-1.253269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414210 -0.154618 0.008883 2 6 0 -0.219974 1.212354 -0.129861 3 6 0 -1.620460 -0.146668 -2.071995 4 6 0 -1.152359 -0.854832 -0.967395 5 1 0 0.096912 -0.711330 0.794594 6 1 0 -1.216059 -1.937216 -0.933076 7 1 0 -2.008301 -0.670716 -2.947612 8 1 0 0.421766 1.756802 0.562947 9 6 0 -1.935772 1.301775 -1.953359 10 6 0 -1.242570 2.010159 -0.844141 11 6 0 -1.538759 3.262746 -0.468816 12 6 0 -2.774066 1.897186 -2.812855 13 1 0 -2.296604 3.866781 -0.944447 14 1 0 -1.036461 3.774260 0.338728 15 1 0 -3.025489 2.948323 -2.767826 16 1 0 -3.264685 1.377823 -3.623813 17 8 0 0.122304 0.226585 -2.809216 18 16 0 1.034887 1.119192 -2.075419 19 8 0 1.413485 2.471166 -2.329522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387657 0.000000 3 C 2.405235 2.753214 0.000000 4 C 1.410065 2.417450 1.393110 0.000000 5 H 1.090190 2.157683 3.389032 2.164688 0.000000 6 H 2.169770 3.399578 2.160264 1.084800 2.492295 7 H 3.398286 3.831943 1.091674 2.165131 4.293911 8 H 2.158558 1.090063 3.838855 3.411811 2.500173 9 C 2.878650 2.505415 1.487105 2.497362 3.966817 10 C 2.469837 1.480672 2.510444 2.869060 3.447632 11 C 3.629214 2.461340 3.768417 4.165614 4.479387 12 C 4.212011 3.767073 2.461102 3.689074 5.297222 13 H 4.541354 3.467264 4.223305 4.858339 5.450897 14 H 3.991501 2.729393 4.639646 4.811225 4.648964 15 H 4.914991 4.224140 3.469474 4.605883 5.986090 16 H 4.865190 4.637386 2.726846 4.062417 5.931881 17 O 2.893933 2.875385 1.928740 2.487274 3.723947 18 S 2.840210 2.317013 2.941646 3.147782 3.530947 19 O 3.962746 3.015179 4.015495 4.416017 4.649919 6 7 8 9 10 6 H 0.000000 7 H 2.507992 0.000000 8 H 4.308866 4.911425 0.000000 9 C 3.471315 2.210095 3.478050 0.000000 10 C 3.948466 3.492567 2.194106 1.487515 0.000000 11 C 5.230610 4.673011 2.678818 2.491365 1.340736 12 C 4.545723 2.683036 4.650709 1.340144 2.496814 13 H 5.903735 4.968367 3.756832 2.779813 2.137310 14 H 5.854118 5.612692 2.499368 3.489356 2.133943 15 H 5.523480 3.763567 4.939366 2.135874 2.785590 16 H 4.735654 2.496450 5.591289 2.135933 3.495050 17 O 3.161195 2.315984 3.715202 2.474711 2.984214 18 S 3.964006 3.636687 2.782704 2.978766 2.738006 19 O 5.319624 4.686372 3.140096 3.567421 3.077907 11 12 13 14 15 11 C 0.000000 12 C 2.980815 0.000000 13 H 1.079542 2.756487 0.000000 14 H 1.079850 4.058960 1.800849 0.000000 15 H 2.755844 1.081725 2.167844 3.780090 0.000000 16 H 4.060267 1.080786 3.783000 5.139029 1.804549 17 O 4.177904 3.343633 4.751789 4.882446 4.161510 18 S 3.714789 3.956920 4.463986 4.143425 4.506861 19 O 3.578348 4.254251 4.198920 3.849655 4.486009 16 17 18 19 16 H 0.000000 17 O 3.668870 0.000000 18 S 4.577198 1.472418 0.000000 19 O 4.975527 2.633515 1.426793 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 0.298947 -1.302208 1.570282 2 6 0 0.217685 0.079736 1.474270 3 6 0 -0.742028 -1.466394 -0.591794 4 6 0 -0.213334 -2.103044 0.528883 5 1 0 0.859842 -1.770749 2.379220 6 1 0 -0.055980 -3.176347 0.536098 7 1 0 -0.955042 -2.027258 -1.503830 8 1 0 0.686624 0.718507 2.222805 9 6 0 -1.354701 -0.117182 -0.466331 10 6 0 -0.896837 0.677867 0.704549 11 6 0 -1.467787 1.830314 1.083305 12 6 0 -2.238100 0.325397 -1.371712 13 1 0 -2.299955 2.284214 0.566698 14 1 0 -1.135904 2.404531 1.935481 15 1 0 -2.702053 1.301372 -1.323246 16 1 0 -2.556743 -0.254011 -2.226610 17 8 0 0.932375 -0.721539 -1.193129 18 16 0 1.591706 0.311470 -0.376923 19 8 0 1.701230 1.720204 -0.574941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2679585 1.1065074 0.9589677 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 349.6216377974 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995109 -0.018661 -0.000026 0.096999 Ang= -11.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.985917625565E-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 0.000634648 0.000728472 -0.000354978 2 6 -0.000763521 0.000272468 -0.000063997 3 6 0.000335500 -0.000586367 0.000890938 4 6 -0.000630556 0.000198473 -0.001277803 5 1 -0.000021517 0.000054291 0.000069282 6 1 -0.000098969 0.000011125 -0.000020167 7 1 0.000073142 0.000057729 -0.000022401 8 1 -0.000068752 -0.000090832 0.000148743 9 6 -0.000082841 -0.000062062 0.000226017 10 6 -0.000391278 -0.000151098 0.000278554 11 6 0.000450027 0.000251126 -0.000488224 12 6 -0.000530315 -0.000070039 0.000363841 13 1 0.000020472 0.000020788 -0.000026182 14 1 -0.000013813 -0.000007497 0.000044065 15 1 -0.000018913 -0.000021650 -0.000008258 16 1 -0.000011839 -0.000005932 0.000007189 17 8 0.000708930 0.001254748 0.000780192 18 16 0.001283464 -0.001512073 -0.001160802 19 8 -0.000873867 -0.000341672 0.000613989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512073 RMS 0.000522650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849452 RMS 0.000520654 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06075 0.00025 0.01018 0.01146 0.01177 Eigenvalues --- 0.01690 0.01811 0.01919 0.01989 0.02190 Eigenvalues --- 0.02412 0.02846 0.03884 0.04422 0.04526 Eigenvalues --- 0.05527 0.06535 0.07920 0.08528 0.08596 Eigenvalues --- 0.08725 0.10156 0.10466 0.10694 0.10807 Eigenvalues --- 0.10914 0.13592 0.14417 0.14933 0.15487 Eigenvalues --- 0.17951 0.19510 0.26038 0.26400 0.26849 Eigenvalues --- 0.26894 0.27289 0.27930 0.27991 0.28050 Eigenvalues --- 0.34298 0.37089 0.37480 0.39526 0.46270 Eigenvalues --- 0.50357 0.58919 0.61520 0.73873 0.75577 Eigenvalues --- 0.77515 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D10 1 0.76570 0.21034 -0.19663 0.18950 0.17979 D4 D16 R18 D19 R2 1 -0.17752 0.17369 -0.17001 -0.16120 0.13667 RFO step: Lambda0=1.635341822D-05 Lambda=-1.27792923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17858465 RMS(Int)= 0.01785679 Iteration 2 RMS(Cart)= 0.03527741 RMS(Int)= 0.00161696 Iteration 3 RMS(Cart)= 0.00065386 RMS(Int)= 0.00157988 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00157988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62229 -0.00010 0.00000 0.00060 0.00150 2.62379 R2 2.66464 0.00070 0.00000 -0.00375 -0.00219 2.66245 R3 2.06016 0.00001 0.00000 0.00092 0.00092 2.06108 R4 2.05992 0.00001 0.00000 0.00218 0.00218 2.06211 R5 2.79807 -0.00057 0.00000 -0.00400 -0.00439 2.79368 R6 2.63260 -0.00149 0.00000 -0.00050 0.00010 2.63269 R7 2.06297 -0.00004 0.00000 0.00070 0.00070 2.06367 R8 2.81022 0.00028 0.00000 0.00339 0.00244 2.81266 R9 3.64479 0.00081 0.00000 -0.03687 -0.03687 3.60792 R10 2.04997 -0.00001 0.00000 -0.00119 -0.00119 2.04878 R11 2.81100 -0.00054 0.00000 -0.00173 -0.00327 2.80773 R12 2.53251 0.00007 0.00000 -0.00053 -0.00053 2.53197 R13 2.53362 0.00001 0.00000 0.00190 0.00190 2.53552 R14 2.04004 0.00001 0.00000 0.00019 0.00019 2.04023 R15 2.04062 0.00002 0.00000 0.00080 0.00080 2.04142 R16 2.04416 -0.00002 0.00000 -0.00076 -0.00076 2.04340 R17 2.04239 0.00000 0.00000 -0.00053 -0.00053 2.04186 R18 2.78247 -0.00114 0.00000 -0.00035 -0.00035 2.78212 R19 2.69625 -0.00066 0.00000 -0.00175 -0.00175 2.69450 A1 2.08659 0.00032 0.00000 0.00399 0.00262 2.08921 A2 2.10537 -0.00018 0.00000 -0.00492 -0.00425 2.10113 A3 2.08385 -0.00010 0.00000 0.00117 0.00193 2.08578 A4 2.10700 -0.00008 0.00000 -0.01088 -0.00938 2.09762 A5 2.07412 0.00012 0.00000 0.02595 0.02232 2.09644 A6 2.03093 0.00000 0.00000 -0.00552 -0.00374 2.02719 A7 2.10753 0.00047 0.00000 0.00413 0.00547 2.11300 A8 2.09799 0.00007 0.00000 -0.01623 -0.02010 2.07788 A9 1.66878 -0.00111 0.00000 0.01839 0.01902 1.68781 A10 2.04454 -0.00059 0.00000 0.00155 0.00322 2.04775 A11 1.67834 -0.00008 0.00000 -0.01941 -0.01967 1.65867 A12 1.60439 0.00142 0.00000 0.03926 0.03929 1.64368 A13 2.06286 -0.00055 0.00000 -0.00744 -0.00907 2.05379 A14 2.09938 0.00040 0.00000 0.00563 0.00655 2.10593 A15 2.10895 0.00016 0.00000 0.00302 0.00378 2.11274 A16 2.00923 0.00054 0.00000 0.00424 -0.00348 2.00575 A17 2.11088 -0.00027 0.00000 -0.00820 -0.00473 2.10615 A18 2.16297 -0.00027 0.00000 0.00454 0.00803 2.17100 A19 2.00972 -0.00052 0.00000 0.00598 -0.00116 2.00856 A20 2.11872 0.00031 0.00000 -0.00119 0.00195 2.12067 A21 2.15401 0.00022 0.00000 -0.00321 -0.00006 2.15395 A22 2.15854 0.00001 0.00000 0.00052 0.00052 2.15906 A23 2.15212 -0.00001 0.00000 -0.00046 -0.00046 2.15166 A24 1.97250 0.00000 0.00000 -0.00008 -0.00008 1.97241 A25 2.15366 0.00003 0.00000 0.00098 0.00097 2.15463 A26 2.15518 -0.00002 0.00000 0.00047 0.00047 2.15565 A27 1.97434 -0.00001 0.00000 -0.00143 -0.00144 1.97290 A28 2.07928 0.00096 0.00000 0.02925 0.02925 2.10853 A29 2.27856 -0.00004 0.00000 0.00244 0.00244 2.28100 D1 -3.04430 -0.00004 0.00000 0.00834 0.00755 -3.03675 D2 0.50777 -0.00013 0.00000 -0.01682 -0.01801 0.48976 D3 -0.03360 0.00024 0.00000 0.01050 0.01039 -0.02322 D4 -2.76472 0.00014 0.00000 -0.01466 -0.01517 -2.77989 D5 0.04181 0.00034 0.00000 -0.04193 -0.04185 -0.00004 D6 3.01902 0.00043 0.00000 -0.03343 -0.03271 2.98632 D7 -2.97052 0.00008 0.00000 -0.04360 -0.04419 -3.01471 D8 0.00670 0.00017 0.00000 -0.03510 -0.03505 -0.02835 D9 -0.57653 0.00020 0.00000 0.16844 0.16859 -0.40793 D10 2.52524 0.00042 0.00000 0.21125 0.21172 2.73697 D11 2.95796 0.00013 0.00000 0.14602 0.14566 3.10362 D12 -0.22346 0.00035 0.00000 0.18883 0.18879 -0.03466 D13 2.91532 0.00015 0.00000 0.00161 0.00254 2.91786 D14 -0.06095 0.00004 0.00000 -0.00719 -0.00691 -0.06786 D15 -0.50774 -0.00017 0.00000 -0.04201 -0.04060 -0.54834 D16 2.79917 -0.00028 0.00000 -0.05081 -0.05004 2.74912 D17 1.15949 0.00084 0.00000 0.01223 0.01272 1.17220 D18 -1.81679 0.00073 0.00000 0.00343 0.00327 -1.81352 D19 0.40449 0.00026 0.00000 0.19076 0.19051 0.59500 D20 -2.75265 0.00028 0.00000 0.23107 0.23081 -2.52184 D21 -3.00868 0.00011 0.00000 0.14921 0.14951 -2.85917 D22 0.11737 0.00013 0.00000 0.18952 0.18981 0.30718 D23 -1.29953 0.00070 0.00000 0.14797 0.14836 -1.15116 D24 1.82652 0.00072 0.00000 0.18828 0.18866 2.01518 D25 -1.16535 0.00129 0.00000 0.14938 0.15064 -1.01471 D26 2.99151 0.00104 0.00000 0.14525 0.14527 3.13678 D27 0.93961 0.00144 0.00000 0.14005 0.13876 1.07837 D28 0.12536 -0.00002 0.00000 -0.24169 -0.24097 -0.11562 D29 -2.97551 -0.00024 0.00000 -0.28553 -0.28508 3.02260 D30 -3.00016 -0.00004 0.00000 -0.28324 -0.28284 3.00018 D31 0.18216 -0.00026 0.00000 -0.32707 -0.32695 -0.14479 D32 -3.13355 -0.00003 0.00000 -0.04045 -0.04055 3.10909 D33 0.00351 0.00000 0.00000 -0.03593 -0.03603 -0.03252 D34 -0.00892 0.00000 0.00000 0.00352 0.00362 -0.00530 D35 3.12814 0.00003 0.00000 0.00804 0.00814 3.13628 D36 -3.10973 -0.00014 0.00000 -0.03803 -0.03810 3.13536 D37 0.03977 -0.00014 0.00000 -0.03501 -0.03507 0.00469 D38 -0.01132 0.00008 0.00000 0.00861 0.00868 -0.00265 D39 3.13817 0.00007 0.00000 0.01164 0.01170 -3.13331 D40 -1.83715 0.00185 0.00000 -0.06777 -0.06777 -1.90492 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.625440 0.001800 NO RMS Displacement 0.200416 0.001200 NO Predicted change in Energy=-1.112918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475183 -0.175142 -0.014522 2 6 0 -0.294278 1.198641 -0.102752 3 6 0 -1.550205 -0.117655 -2.156983 4 6 0 -1.118458 -0.863296 -1.062216 5 1 0 -0.019839 -0.740395 0.799558 6 1 0 -1.141793 -1.947074 -1.079532 7 1 0 -1.863630 -0.605169 -3.082541 8 1 0 0.287723 1.725205 0.655379 9 6 0 -1.980952 1.291512 -1.947161 10 6 0 -1.237970 2.022183 -0.888080 11 6 0 -1.392989 3.332979 -0.647146 12 6 0 -2.987960 1.812008 -2.661480 13 1 0 -2.066989 3.968457 -1.201693 14 1 0 -0.846207 3.863688 0.118603 15 1 0 -3.356457 2.819522 -2.525894 16 1 0 -3.515657 1.268883 -3.432225 17 8 0 0.183242 0.360860 -2.798342 18 16 0 1.128835 1.093885 -1.940438 19 8 0 1.592356 2.440677 -2.006733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388449 0.000000 3 C 2.397731 2.744058 0.000000 4 C 1.408908 2.418972 1.393162 0.000000 5 H 1.090676 2.156232 3.386880 2.165241 0.000000 6 H 2.172178 3.401162 2.162053 1.084168 2.499166 7 H 3.394915 3.820437 1.092046 2.168784 4.299831 8 H 2.154556 1.091219 3.831905 3.409959 2.488889 9 C 2.855434 2.501067 1.488395 2.483992 3.939425 10 C 2.484590 1.478350 2.507292 2.893198 3.458873 11 C 3.680964 2.461490 3.769775 4.225680 4.535512 12 C 4.155623 3.765532 2.458710 3.634547 5.225254 13 H 4.594849 3.467284 4.227997 4.925952 5.510818 14 H 4.058020 2.730586 4.639504 4.879839 4.726961 15 H 4.855589 4.227980 3.467802 4.551279 5.904630 16 H 4.796914 4.633315 2.722450 3.988696 5.845163 17 O 2.910408 2.862884 1.909229 2.491408 3.768141 18 S 2.809351 2.326653 2.948216 3.106792 3.491649 19 O 3.884087 2.954181 4.055037 4.376855 4.538024 6 7 8 9 10 6 H 0.000000 7 H 2.516705 0.000000 8 H 4.305702 4.902144 0.000000 9 C 3.456212 2.213651 3.479683 0.000000 10 C 3.975035 3.479955 2.190480 1.485784 0.000000 11 C 5.303680 4.654210 2.665765 2.490648 1.341740 12 C 4.476783 2.698917 4.662531 1.339863 2.500317 13 H 5.988691 4.949445 3.745072 2.780137 2.138599 14 H 5.940358 5.590452 2.479322 3.488712 2.134954 15 H 5.451342 3.777154 4.959645 2.135828 2.793953 16 H 4.638187 2.522606 5.602003 2.135708 3.496855 17 O 3.168057 2.281155 3.714909 2.504867 2.903263 18 S 3.891574 3.625746 2.800769 3.116068 2.751538 19 O 5.252393 4.730580 3.049723 3.754019 3.072014 11 12 13 14 15 11 C 0.000000 12 C 2.985771 0.000000 13 H 1.079643 2.762144 0.000000 14 H 1.080274 4.065139 1.801240 0.000000 15 H 2.765600 1.081322 2.176302 3.792757 0.000000 16 H 4.064834 1.080508 3.789672 5.144643 1.803125 17 O 3.993199 3.490141 4.541760 4.673129 4.318415 18 S 3.611889 4.240708 4.361444 3.976462 4.841325 19 O 3.399554 4.669391 4.046357 3.533922 4.990371 16 17 18 19 16 H 0.000000 17 O 3.861109 0.000000 18 S 4.881328 1.472234 0.000000 19 O 5.431107 2.633987 1.425866 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 0.183628 -1.231803 1.599337 2 6 0 0.289442 0.141929 1.427712 3 6 0 -0.978789 -1.350323 -0.494429 4 6 0 -0.465047 -2.009784 0.620057 5 1 0 0.700212 -1.726304 2.422856 6 1 0 -0.432920 -3.092601 0.663573 7 1 0 -1.303769 -1.904945 -1.377235 8 1 0 0.873617 0.739170 2.129710 9 6 0 -1.473068 0.045539 -0.344181 10 6 0 -0.726643 0.871496 0.639791 11 6 0 -0.939438 2.184677 0.814551 12 6 0 -2.533768 0.473867 -1.041809 13 1 0 -1.667334 2.753264 0.255528 14 1 0 -0.390313 2.784746 1.525445 15 1 0 -2.948142 1.468051 -0.946159 16 1 0 -3.063409 -0.137926 -1.757830 17 8 0 0.700168 -0.824261 -1.235724 18 16 0 1.640499 0.002530 -0.461344 19 8 0 2.030604 1.364570 -0.621847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3355147 1.0835765 0.9135765 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 349.3935323273 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995504 0.035239 -0.035912 0.080248 Ang= 10.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.995910525438E-02 A.U. after 17 cycles NFock= 16 Conv=0.93D-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 -0.000411506 0.000044146 0.000669979 2 6 0.000779146 -0.001398224 0.001411384 3 6 -0.000517508 0.000831213 -0.001449310 4 6 0.000065438 -0.000359285 0.000774608 5 1 0.000088978 -0.000063230 -0.000183752 6 1 0.000086008 0.000074356 0.000083722 7 1 -0.000070755 0.000111862 0.000047183 8 1 -0.000018445 0.000066103 -0.000223696 9 6 -0.000074370 0.000124192 -0.000753294 10 6 0.001042502 0.000398039 -0.000370148 11 6 -0.000449739 -0.000387318 0.000130125 12 6 0.000459466 0.000070570 0.000099973 13 1 -0.000011006 -0.000099606 0.000037419 14 1 0.000033852 -0.000017556 -0.000058581 15 1 0.000034277 -0.000019312 0.000103171 16 1 0.000044134 0.000010868 -0.000029361 17 8 0.000124176 -0.002445621 -0.000131044 18 16 -0.002143090 0.002429422 0.000376889 19 8 0.000938441 0.000629381 -0.000535265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445621 RMS 0.000724488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003104291 RMS 0.000832040 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 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06213 0.00221 0.01051 0.01154 0.01262 Eigenvalues --- 0.01689 0.01811 0.01919 0.01986 0.02196 Eigenvalues --- 0.02413 0.02845 0.03894 0.04423 0.04528 Eigenvalues --- 0.05555 0.06537 0.07902 0.08529 0.08596 Eigenvalues --- 0.08735 0.10166 0.10483 0.10695 0.10810 Eigenvalues --- 0.10926 0.13552 0.14450 0.14936 0.15527 Eigenvalues --- 0.17959 0.19678 0.26039 0.26400 0.26849 Eigenvalues --- 0.26895 0.27289 0.27930 0.27995 0.28052 Eigenvalues --- 0.34445 0.37115 0.37494 0.39521 0.46299 Eigenvalues --- 0.50369 0.58932 0.61552 0.73858 0.75573 Eigenvalues --- 0.77516 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 -0.76744 -0.20555 0.19830 -0.18648 0.17860 D10 R18 D16 D19 R2 1 -0.17489 0.17301 -0.17027 0.16212 -0.13832 RFO step: Lambda0=1.912383371D-06 Lambda=-7.59248128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06928391 RMS(Int)= 0.00142987 Iteration 2 RMS(Cart)= 0.00241216 RMS(Int)= 0.00015117 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00015116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62379 -0.00087 0.00000 -0.00300 -0.00292 2.62087 R2 2.66245 -0.00030 0.00000 0.00207 0.00220 2.66465 R3 2.06108 -0.00007 0.00000 -0.00050 -0.00050 2.06058 R4 2.06211 -0.00013 0.00000 -0.00173 -0.00173 2.06037 R5 2.79368 0.00114 0.00000 0.00202 0.00200 2.79567 R6 2.63269 0.00157 0.00000 -0.00047 -0.00041 2.63228 R7 2.06367 -0.00007 0.00000 -0.00080 -0.00080 2.06287 R8 2.81266 -0.00050 0.00000 -0.00060 -0.00070 2.81196 R9 3.60792 -0.00073 0.00000 0.00131 0.00131 3.60923 R10 2.04878 -0.00008 0.00000 0.00017 0.00017 2.04895 R11 2.80773 0.00111 0.00000 0.00317 0.00303 2.81076 R12 2.53197 -0.00047 0.00000 -0.00030 -0.00030 2.53167 R13 2.53552 -0.00042 0.00000 -0.00082 -0.00082 2.53470 R14 2.04023 -0.00007 0.00000 -0.00013 -0.00013 2.04010 R15 2.04142 -0.00003 0.00000 -0.00034 -0.00034 2.04108 R16 2.04340 -0.00002 0.00000 0.00035 0.00035 2.04376 R17 2.04186 -0.00001 0.00000 0.00016 0.00016 2.04203 R18 2.78212 0.00066 0.00000 -0.00199 -0.00199 2.78013 R19 2.69450 0.00092 0.00000 0.00032 0.00032 2.69481 A1 2.08921 -0.00050 0.00000 0.00060 0.00045 2.08966 A2 2.10113 0.00028 0.00000 0.00162 0.00170 2.10283 A3 2.08578 0.00016 0.00000 -0.00223 -0.00214 2.08363 A4 2.09762 0.00028 0.00000 0.00412 0.00427 2.10189 A5 2.09644 -0.00034 0.00000 -0.00628 -0.00659 2.08985 A6 2.02719 0.00008 0.00000 0.00138 0.00154 2.02873 A7 2.11300 -0.00076 0.00000 -0.00224 -0.00209 2.11091 A8 2.07788 -0.00037 0.00000 0.00500 0.00462 2.08251 A9 1.68781 0.00217 0.00000 -0.00836 -0.00829 1.67952 A10 2.04775 0.00118 0.00000 -0.00051 -0.00032 2.04743 A11 1.65867 -0.00002 0.00000 0.00902 0.00900 1.66767 A12 1.64368 -0.00237 0.00000 -0.00772 -0.00773 1.63596 A13 2.05379 0.00117 0.00000 0.00473 0.00457 2.05835 A14 2.10593 -0.00079 0.00000 -0.00375 -0.00365 2.10228 A15 2.11274 -0.00039 0.00000 -0.00141 -0.00133 2.11141 A16 2.00575 -0.00091 0.00000 0.00395 0.00323 2.00897 A17 2.10615 0.00080 0.00000 0.00115 0.00150 2.10765 A18 2.17100 0.00011 0.00000 -0.00495 -0.00460 2.16641 A19 2.00856 0.00097 0.00000 0.00374 0.00308 2.01164 A20 2.12067 -0.00021 0.00000 -0.00079 -0.00051 2.12016 A21 2.15395 -0.00076 0.00000 -0.00290 -0.00262 2.15132 A22 2.15906 -0.00007 0.00000 -0.00035 -0.00035 2.15871 A23 2.15166 0.00002 0.00000 0.00023 0.00023 2.15190 A24 1.97241 0.00005 0.00000 0.00012 0.00012 1.97253 A25 2.15463 -0.00012 0.00000 -0.00083 -0.00083 2.15380 A26 2.15565 0.00005 0.00000 0.00004 0.00004 2.15569 A27 1.97290 0.00007 0.00000 0.00079 0.00079 1.97369 A28 2.10853 -0.00058 0.00000 -0.00808 -0.00808 2.10045 A29 2.28100 0.00001 0.00000 0.00179 0.00179 2.28279 D1 -3.03675 0.00015 0.00000 -0.00329 -0.00334 -3.04009 D2 0.48976 0.00007 0.00000 -0.00125 -0.00135 0.48841 D3 -0.02322 -0.00032 0.00000 -0.00350 -0.00350 -0.02671 D4 -2.77989 -0.00041 0.00000 -0.00146 -0.00151 -2.78140 D5 -0.00004 -0.00063 0.00000 0.01982 0.01982 0.01978 D6 2.98632 -0.00070 0.00000 0.01670 0.01678 3.00310 D7 -3.01471 -0.00016 0.00000 0.01975 0.01970 -2.99501 D8 -0.02835 -0.00024 0.00000 0.01663 0.01665 -0.01170 D9 -0.40793 0.00018 0.00000 -0.04820 -0.04814 -0.45607 D10 2.73697 -0.00027 0.00000 -0.06254 -0.06248 2.67449 D11 3.10362 0.00005 0.00000 -0.04692 -0.04691 3.05671 D12 -0.03466 -0.00040 0.00000 -0.06125 -0.06125 -0.09591 D13 2.91786 -0.00017 0.00000 0.00059 0.00071 2.91857 D14 -0.06786 -0.00005 0.00000 0.00393 0.00398 -0.06388 D15 -0.54834 0.00022 0.00000 0.00845 0.00860 -0.53974 D16 2.74912 0.00033 0.00000 0.01180 0.01187 2.76100 D17 1.17220 -0.00135 0.00000 -0.00435 -0.00429 1.16791 D18 -1.81352 -0.00123 0.00000 -0.00101 -0.00102 -1.81454 D19 0.59500 -0.00027 0.00000 -0.05843 -0.05841 0.53659 D20 -2.52184 -0.00014 0.00000 -0.06457 -0.06456 -2.58640 D21 -2.85917 -0.00025 0.00000 -0.05123 -0.05117 -2.91034 D22 0.30718 -0.00012 0.00000 -0.05737 -0.05732 0.24985 D23 -1.15116 -0.00135 0.00000 -0.04516 -0.04511 -1.19627 D24 2.01518 -0.00123 0.00000 -0.05131 -0.05126 1.96392 D25 -1.01471 -0.00264 0.00000 -0.09313 -0.09299 -1.10770 D26 3.13678 -0.00224 0.00000 -0.09110 -0.09109 3.04569 D27 1.07837 -0.00310 0.00000 -0.09068 -0.09082 0.98756 D28 -0.11562 -0.00049 0.00000 0.07311 0.07319 -0.04242 D29 3.02260 -0.00002 0.00000 0.08775 0.08782 3.11042 D30 3.00018 -0.00061 0.00000 0.07961 0.07969 3.07986 D31 -0.14479 -0.00015 0.00000 0.09426 0.09431 -0.05048 D32 3.10909 -0.00012 0.00000 0.00686 0.00685 3.11593 D33 -0.03252 -0.00012 0.00000 0.00530 0.00528 -0.02723 D34 -0.00530 0.00003 0.00000 -0.00003 -0.00001 -0.00531 D35 3.13628 0.00003 0.00000 -0.00159 -0.00157 3.13471 D36 3.13536 0.00029 0.00000 0.01147 0.01144 -3.13639 D37 0.00469 0.00030 0.00000 0.01109 0.01106 0.01575 D38 -0.00265 -0.00021 0.00000 -0.00410 -0.00407 -0.00672 D39 -3.13331 -0.00020 0.00000 -0.00448 -0.00446 -3.13777 D40 -1.90492 -0.00172 0.00000 0.05037 0.05037 -1.85455 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.262100 0.001800 NO RMS Displacement 0.069932 0.001200 NO Predicted change in Energy=-4.123417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459865 -0.175492 -0.000832 2 6 0 -0.271601 1.194989 -0.100022 3 6 0 -1.566516 -0.131565 -2.132094 4 6 0 -1.133063 -0.865140 -1.030151 5 1 0 0.009835 -0.741530 0.804139 6 1 0 -1.175354 -1.948573 -1.029378 7 1 0 -1.903145 -0.631638 -3.042177 8 1 0 0.328022 1.725040 0.640423 9 6 0 -1.957587 1.292704 -1.951172 10 6 0 -1.232652 2.013874 -0.871030 11 6 0 -1.430901 3.310479 -0.590643 12 6 0 -2.913970 1.842502 -2.711341 13 1 0 -2.125746 3.939498 -1.126378 14 1 0 -0.902309 3.835551 0.191335 15 1 0 -3.247569 2.865359 -2.601177 16 1 0 -3.430150 1.310888 -3.497869 17 8 0 0.173361 0.299959 -2.791191 18 16 0 1.087834 1.127571 -1.989212 19 8 0 1.494961 2.485295 -2.145430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386903 0.000000 3 C 2.401850 2.750613 0.000000 4 C 1.410074 2.418964 1.392943 0.000000 5 H 1.090411 2.155648 3.387980 2.164744 0.000000 6 H 2.171093 3.400361 2.161136 1.084259 2.494676 7 H 3.397191 3.828156 1.091624 2.166979 4.297176 8 H 2.154993 1.090303 3.837071 3.410956 2.492390 9 C 2.864018 2.505764 1.488023 2.486847 3.949759 10 C 2.479469 1.479407 2.510908 2.885127 3.455751 11 C 3.666440 2.461703 3.773875 4.209236 4.521052 12 C 4.176337 3.770991 2.459288 3.650939 5.252091 13 H 4.579864 3.467504 4.230574 4.907058 5.495418 14 H 4.039944 2.730430 4.645159 4.862280 4.707144 15 H 4.876460 4.231110 3.468073 4.566824 5.934349 16 H 4.822985 4.640606 2.723810 4.012647 5.878196 17 O 2.900540 2.870795 1.909920 2.483034 3.746711 18 S 2.836723 2.328443 2.941328 3.134178 3.529650 19 O 3.937059 2.994883 4.027503 4.401792 4.617138 6 7 8 9 10 6 H 0.000000 7 H 2.513038 0.000000 8 H 4.306252 4.908521 0.000000 9 C 3.459403 2.212769 3.482426 0.000000 10 C 3.966024 3.487431 2.191716 1.487388 0.000000 11 C 5.283505 4.666189 2.668886 2.489951 1.341307 12 C 4.497114 2.693063 4.664615 1.339702 2.498588 13 H 5.965067 4.961362 3.747851 2.777423 2.137953 14 H 5.917836 5.604734 2.483879 3.488555 2.134538 15 H 5.471615 3.772392 4.959148 2.135369 2.788964 16 H 4.669223 2.512530 5.605430 2.135660 3.496208 17 O 3.158942 2.289703 3.718972 2.496420 2.932814 18 S 3.937760 3.626224 2.801654 3.050132 2.724063 19 O 5.294841 4.697505 3.114597 3.657882 3.047328 11 12 13 14 15 11 C 0.000000 12 C 2.975200 0.000000 13 H 1.079577 2.744230 0.000000 14 H 1.080092 4.055188 1.801102 0.000000 15 H 2.746026 1.081509 2.141796 3.773544 0.000000 16 H 4.055530 1.080593 3.772934 5.135575 1.803822 17 O 4.059470 3.452162 4.615597 4.748993 4.280203 18 S 3.614569 4.128805 4.356433 4.006072 4.710639 19 O 3.414522 4.491337 4.032703 3.609788 4.779513 16 17 18 19 16 H 0.000000 17 O 3.808761 0.000000 18 S 4.766742 1.471181 0.000000 19 O 5.240710 2.634261 1.426034 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 0.186580 -1.290054 1.583466 2 6 0 0.276139 0.088133 1.456666 3 6 0 -0.937362 -1.366285 -0.537814 4 6 0 -0.444076 -2.045647 0.573683 5 1 0 0.701739 -1.805552 2.394556 6 1 0 -0.409229 -3.129130 0.595306 7 1 0 -1.244837 -1.906619 -1.435110 8 1 0 0.842451 0.673711 2.181338 9 6 0 -1.427242 0.029917 -0.380167 10 6 0 -0.746817 0.821606 0.679348 11 6 0 -1.034499 2.106104 0.937047 12 6 0 -2.426325 0.495574 -1.141613 13 1 0 -1.776556 2.673692 0.396047 14 1 0 -0.538352 2.682489 1.704000 15 1 0 -2.830908 1.494147 -1.047666 16 1 0 -2.909664 -0.086544 -1.913108 17 8 0 0.762121 -0.825376 -1.221166 18 16 0 1.621812 0.080488 -0.443532 19 8 0 1.930127 1.460365 -0.629151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3017542 1.1011789 0.9331445 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 349.6006482674 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.016057 0.009093 -0.013055 Ang= -2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954935973084E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.000320937 -0.000713199 -0.000230472 2 6 0.000166496 0.000595136 -0.000468761 3 6 -0.000139281 0.000470957 -0.000483044 4 6 0.000453387 -0.000180227 0.000887852 5 1 0.000018163 -0.000036031 -0.000008842 6 1 0.000099521 -0.000046409 -0.000018637 7 1 -0.000072274 0.000080399 -0.000123116 8 1 0.000043767 0.000036894 0.000016704 9 6 0.000070184 0.000098100 0.000352681 10 6 -0.000071510 -0.000191567 -0.000162267 11 6 -0.000051813 0.000087527 0.000222073 12 6 -0.000000531 -0.000006132 -0.000184863 13 1 -0.000004814 0.000032171 0.000000740 14 1 -0.000003434 0.000008652 -0.000011319 15 1 -0.000012435 0.000019827 -0.000028891 16 1 -0.000004819 0.000006678 -0.000000956 17 8 -0.000470806 -0.000793922 -0.000381109 18 16 0.000219326 0.000420140 0.000635644 19 8 0.000081810 0.000111007 -0.000013418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887852 RMS 0.000288995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825172 RMS 0.000197184 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 1 2 3 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06276 0.00148 0.01051 0.01117 0.01249 Eigenvalues --- 0.01687 0.01823 0.01919 0.02004 0.02198 Eigenvalues --- 0.02418 0.02850 0.03953 0.04423 0.04536 Eigenvalues --- 0.05496 0.06562 0.07899 0.08525 0.08596 Eigenvalues --- 0.08677 0.10160 0.10480 0.10695 0.10809 Eigenvalues --- 0.10924 0.13569 0.14474 0.14944 0.15540 Eigenvalues --- 0.17962 0.19757 0.26041 0.26398 0.26849 Eigenvalues --- 0.26895 0.27293 0.27930 0.27994 0.28050 Eigenvalues --- 0.33851 0.37081 0.37489 0.39521 0.46253 Eigenvalues --- 0.50357 0.58961 0.61453 0.73867 0.75578 Eigenvalues --- 0.77518 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D10 D15 1 -0.75688 -0.21530 0.19776 -0.18980 -0.18493 D4 R18 D16 D19 R2 1 0.18334 0.17513 -0.17486 0.15141 -0.13928 RFO step: Lambda0=8.225592219D-06 Lambda=-5.16296183D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03446159 RMS(Int)= 0.00026178 Iteration 2 RMS(Cart)= 0.00045880 RMS(Int)= 0.00005278 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62087 0.00060 0.00000 0.00090 0.00094 2.62181 R2 2.66465 -0.00050 0.00000 -0.00064 -0.00058 2.66407 R3 2.06058 0.00002 0.00000 0.00007 0.00007 2.06065 R4 2.06037 0.00005 0.00000 0.00035 0.00035 2.06072 R5 2.79567 -0.00009 0.00000 -0.00002 -0.00004 2.79564 R6 2.63228 0.00065 0.00000 0.00002 0.00004 2.63232 R7 2.06287 0.00009 0.00000 0.00032 0.00032 2.06319 R8 2.81196 0.00009 0.00000 -0.00046 -0.00049 2.81147 R9 3.60923 -0.00030 0.00000 0.02360 0.02360 3.63283 R10 2.04895 0.00004 0.00000 0.00049 0.00049 2.04944 R11 2.81076 -0.00016 0.00000 -0.00110 -0.00116 2.80960 R12 2.53167 0.00014 0.00000 0.00067 0.00067 2.53234 R13 2.53470 0.00018 0.00000 0.00010 0.00010 2.53480 R14 2.04010 0.00002 0.00000 0.00003 0.00003 2.04013 R15 2.04108 -0.00001 0.00000 -0.00015 -0.00015 2.04093 R16 2.04376 0.00002 0.00000 0.00012 0.00012 2.04388 R17 2.04203 0.00000 0.00000 0.00010 0.00010 2.04212 R18 2.78013 0.00083 0.00000 0.00121 0.00121 2.78134 R19 2.69481 0.00013 0.00000 0.00057 0.00057 2.69538 A1 2.08966 0.00000 0.00000 -0.00048 -0.00052 2.08914 A2 2.10283 0.00003 0.00000 0.00042 0.00044 2.10327 A3 2.08363 -0.00003 0.00000 -0.00023 -0.00020 2.08343 A4 2.10189 -0.00007 0.00000 0.00066 0.00071 2.10260 A5 2.08985 0.00011 0.00000 -0.00278 -0.00290 2.08695 A6 2.02873 -0.00006 0.00000 0.00038 0.00044 2.02917 A7 2.11091 0.00007 0.00000 0.00071 0.00073 2.11164 A8 2.08251 0.00011 0.00000 0.00592 0.00576 2.08827 A9 1.67952 -0.00047 0.00000 -0.00883 -0.00880 1.67072 A10 2.04743 -0.00015 0.00000 -0.00248 -0.00245 2.04498 A11 1.66767 0.00019 0.00000 0.00076 0.00075 1.66841 A12 1.63596 0.00019 0.00000 -0.00527 -0.00525 1.63071 A13 2.05835 -0.00018 0.00000 0.00070 0.00064 2.05899 A14 2.10228 0.00006 0.00000 -0.00068 -0.00066 2.10163 A15 2.11141 0.00011 0.00000 -0.00062 -0.00059 2.11082 A16 2.00897 0.00001 0.00000 0.00165 0.00139 2.01036 A17 2.10765 -0.00014 0.00000 -0.00089 -0.00079 2.10686 A18 2.16641 0.00013 0.00000 -0.00057 -0.00046 2.16594 A19 2.01164 -0.00006 0.00000 -0.00007 -0.00030 2.01134 A20 2.12016 -0.00012 0.00000 -0.00172 -0.00161 2.11855 A21 2.15132 0.00018 0.00000 0.00170 0.00181 2.15313 A22 2.15871 0.00002 0.00000 0.00012 0.00012 2.15883 A23 2.15190 0.00000 0.00000 0.00006 0.00006 2.15196 A24 1.97253 -0.00002 0.00000 -0.00018 -0.00018 1.97235 A25 2.15380 0.00003 0.00000 0.00026 0.00026 2.15406 A26 2.15569 -0.00001 0.00000 -0.00015 -0.00015 2.15554 A27 1.97369 -0.00002 0.00000 -0.00011 -0.00011 1.97358 A28 2.10045 -0.00072 0.00000 -0.00830 -0.00830 2.09214 A29 2.28279 0.00007 0.00000 -0.00147 -0.00147 2.28132 D1 -3.04009 -0.00001 0.00000 0.00008 0.00006 -3.04003 D2 0.48841 0.00005 0.00000 0.00515 0.00512 0.49352 D3 -0.02671 -0.00004 0.00000 -0.00247 -0.00248 -0.02919 D4 -2.78140 0.00003 0.00000 0.00259 0.00258 -2.77882 D5 0.01978 0.00004 0.00000 0.00359 0.00359 0.02337 D6 3.00310 -0.00004 0.00000 -0.00074 -0.00072 3.00238 D7 -2.99501 0.00006 0.00000 0.00606 0.00604 -2.98897 D8 -0.01170 -0.00002 0.00000 0.00174 0.00174 -0.00996 D9 -0.45607 -0.00016 0.00000 -0.03060 -0.03059 -0.48666 D10 2.67449 -0.00009 0.00000 -0.03845 -0.03844 2.63605 D11 3.05671 -0.00009 0.00000 -0.02583 -0.02584 3.03087 D12 -0.09591 -0.00002 0.00000 -0.03369 -0.03369 -0.12960 D13 2.91857 -0.00010 0.00000 -0.00272 -0.00271 2.91586 D14 -0.06388 -0.00001 0.00000 0.00163 0.00163 -0.06225 D15 -0.53974 -0.00001 0.00000 0.01193 0.01198 -0.52776 D16 2.76100 0.00008 0.00000 0.01629 0.01632 2.77732 D17 1.16791 -0.00004 0.00000 0.00178 0.00178 1.16969 D18 -1.81454 0.00005 0.00000 0.00613 0.00612 -1.80842 D19 0.53659 -0.00005 0.00000 -0.03704 -0.03706 0.49953 D20 -2.58640 -0.00012 0.00000 -0.04833 -0.04835 -2.63475 D21 -2.91034 0.00007 0.00000 -0.02241 -0.02242 -2.93275 D22 0.24985 0.00000 0.00000 -0.03370 -0.03371 0.21615 D23 -1.19627 0.00036 0.00000 -0.02470 -0.02468 -1.22096 D24 1.96392 0.00030 0.00000 -0.03598 -0.03597 1.92795 D25 -1.10770 -0.00005 0.00000 -0.01192 -0.01188 -1.11958 D26 3.04569 -0.00008 0.00000 -0.01117 -0.01118 3.03452 D27 0.98756 0.00003 0.00000 -0.00800 -0.00803 0.97952 D28 -0.04242 0.00016 0.00000 0.04437 0.04436 0.00194 D29 3.11042 0.00010 0.00000 0.05241 0.05241 -3.12036 D30 3.07986 0.00023 0.00000 0.05608 0.05608 3.13594 D31 -0.05048 0.00016 0.00000 0.06412 0.06413 0.01365 D32 3.11593 0.00005 0.00000 0.01065 0.01064 3.12658 D33 -0.02723 0.00004 0.00000 0.01004 0.01003 -0.01720 D34 -0.00531 -0.00002 0.00000 -0.00172 -0.00171 -0.00702 D35 3.13471 -0.00004 0.00000 -0.00233 -0.00233 3.13238 D36 -3.13639 -0.00004 0.00000 0.00727 0.00728 -3.12911 D37 0.01575 -0.00003 0.00000 0.00679 0.00679 0.02254 D38 -0.00672 0.00003 0.00000 -0.00124 -0.00124 -0.00797 D39 -3.13777 0.00004 0.00000 -0.00173 -0.00173 -3.13950 D40 -1.85455 -0.00008 0.00000 0.00535 0.00535 -1.84920 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.099661 0.001800 NO RMS Displacement 0.034465 0.001200 NO Predicted change in Energy=-2.235676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446305 -0.168860 -0.000436 2 6 0 -0.258824 1.201436 -0.110070 3 6 0 -1.584578 -0.135577 -2.115413 4 6 0 -1.136963 -0.862705 -1.014837 5 1 0 0.038139 -0.731747 0.798031 6 1 0 -1.179220 -1.946374 -1.007864 7 1 0 -1.934222 -0.640353 -3.018164 8 1 0 0.353422 1.735731 0.617147 9 6 0 -1.955683 1.295678 -1.950384 10 6 0 -1.237888 2.014265 -0.864610 11 6 0 -1.461790 3.300734 -0.557831 12 6 0 -2.882200 1.857797 -2.738632 13 1 0 -2.174665 3.924580 -1.075657 14 1 0 -0.938388 3.822200 0.229919 15 1 0 -3.194830 2.889252 -2.648285 16 1 0 -3.392256 1.328404 -3.530705 17 8 0 0.164919 0.276994 -2.797101 18 16 0 1.080475 1.115840 -2.006937 19 8 0 1.484443 2.472478 -2.182372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387400 0.000000 3 C 2.402062 2.750751 0.000000 4 C 1.409765 2.418762 1.392962 0.000000 5 H 1.090448 2.156393 3.387741 2.164371 0.000000 6 H 2.170630 3.400275 2.161011 1.084515 2.493700 7 H 3.397482 3.828336 1.091791 2.167575 4.296732 8 H 2.156024 1.090487 3.837255 3.411230 2.494108 9 C 2.867994 2.504988 1.487765 2.490817 3.954689 10 C 2.477788 1.479387 2.511280 2.882657 3.454446 11 C 3.657865 2.460623 3.774834 4.201022 4.510992 12 C 4.187916 3.771240 2.458814 3.663121 5.267078 13 H 4.571605 3.466744 4.232514 4.898839 5.485307 14 H 4.027874 2.728700 4.645659 4.851513 4.691992 15 H 4.890557 4.232185 3.467919 4.580410 5.953220 16 H 4.835620 4.640609 2.722864 4.027021 5.894895 17 O 2.897191 2.873027 1.922409 2.484004 3.736121 18 S 2.829762 2.323608 2.946239 3.133039 3.516801 19 O 3.932594 2.991482 4.028067 4.399813 4.608867 6 7 8 9 10 6 H 0.000000 7 H 2.513369 0.000000 8 H 4.306687 4.908623 0.000000 9 C 3.464411 2.211070 3.481067 0.000000 10 C 3.963663 3.488506 2.192134 1.486776 0.000000 11 C 5.273947 4.669968 2.669232 2.490659 1.341361 12 C 4.513028 2.686551 4.663197 1.340055 2.498040 13 H 5.955133 4.966867 3.748048 2.779249 2.138082 14 H 5.904791 5.608575 2.484365 3.488828 2.134555 15 H 5.489714 3.766173 4.958200 2.135892 2.788678 16 H 4.688969 2.502912 5.603632 2.135937 3.495679 17 O 3.154591 2.301475 3.717598 2.500320 2.953049 18 S 3.934657 3.632518 2.792613 3.042005 2.736217 19 O 5.291580 4.698461 3.107943 3.643232 3.059010 11 12 13 14 15 11 C 0.000000 12 C 2.975823 0.000000 13 H 1.079592 2.745484 0.000000 14 H 1.080012 4.055808 1.800941 0.000000 15 H 2.746406 1.081573 2.141449 3.774385 0.000000 16 H 4.056447 1.080645 3.774907 5.136417 1.803854 17 O 4.099209 3.433263 4.662822 4.790472 4.258398 18 S 3.651956 4.097398 4.399118 4.050151 4.672746 19 O 3.464885 4.444641 4.089314 3.675732 4.720845 16 17 18 19 16 H 0.000000 17 O 3.781154 0.000000 18 S 4.729944 1.471823 0.000000 19 O 5.187398 2.634233 1.426336 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 0.238980 -1.269083 1.590392 2 6 0 0.266211 0.111382 1.454547 3 6 0 -0.881690 -1.409179 -0.529602 4 6 0 -0.359534 -2.057989 0.586974 5 1 0 0.780532 -1.756276 2.401836 6 1 0 -0.275269 -3.138859 0.615138 7 1 0 -1.164274 -1.968436 -1.423686 8 1 0 0.807301 0.727227 2.173656 9 6 0 -1.418110 -0.028086 -0.394393 10 6 0 -0.795991 0.789916 0.680011 11 6 0 -1.170260 2.047112 0.960415 12 6 0 -2.398691 0.406980 -1.197466 13 1 0 -1.947604 2.573554 0.427392 14 1 0 -0.716305 2.641012 1.739924 15 1 0 -2.829964 1.396468 -1.128794 16 1 0 -2.838439 -0.193317 -1.981084 17 8 0 0.812192 -0.808468 -1.211924 18 16 0 1.618622 0.146370 -0.434610 19 8 0 1.862880 1.537266 -0.635062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941926 1.0997186 0.9370931 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 349.4908918522 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.001306 0.004869 -0.022088 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954273478470E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.000195178 0.000307483 0.000276990 2 6 -0.000021185 -0.000302331 0.000210203 3 6 -0.000025034 -0.000101455 0.000301640 4 6 -0.000392286 0.000061347 -0.000662682 5 1 -0.000024394 0.000022694 0.000035165 6 1 -0.000056612 0.000009394 0.000018668 7 1 0.000055433 -0.000018746 0.000085492 8 1 -0.000050183 -0.000003922 0.000056902 9 6 0.000238551 -0.000209069 -0.000237949 10 6 0.000017252 0.000019138 0.000060909 11 6 0.000085043 -0.000000027 -0.000078850 12 6 -0.000070000 -0.000046193 0.000057175 13 1 -0.000002754 0.000000538 -0.000005069 14 1 0.000003579 -0.000000828 0.000007696 15 1 -0.000012206 -0.000005171 0.000015929 16 1 0.000004352 0.000000920 -0.000005323 17 8 0.000219569 0.000407508 0.000419366 18 16 -0.000072679 -0.000159313 -0.000551435 19 8 -0.000091622 0.000018033 -0.000004826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662682 RMS 0.000186669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744533 RMS 0.000173014 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 1 2 3 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06507 0.00204 0.00952 0.01124 0.01480 Eigenvalues --- 0.01701 0.01860 0.01919 0.02033 0.02218 Eigenvalues --- 0.02456 0.02859 0.03932 0.04424 0.04540 Eigenvalues --- 0.05524 0.06635 0.07901 0.08526 0.08596 Eigenvalues --- 0.08682 0.10149 0.10478 0.10694 0.10808 Eigenvalues --- 0.10923 0.13578 0.14493 0.14945 0.15548 Eigenvalues --- 0.17969 0.19759 0.26040 0.26397 0.26849 Eigenvalues --- 0.26895 0.27292 0.27930 0.27991 0.28049 Eigenvalues --- 0.33280 0.37050 0.37469 0.39517 0.46194 Eigenvalues --- 0.50357 0.58968 0.61403 0.73846 0.75578 Eigenvalues --- 0.77506 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R18 D4 1 -0.76670 -0.19936 0.19209 0.18720 0.17972 D15 D16 D10 D19 R2 1 -0.17273 -0.16810 -0.16360 0.15098 -0.14550 RFO step: Lambda0=3.440096427D-06 Lambda=-1.82581938D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054687 RMS(Int)= 0.00002501 Iteration 2 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62181 -0.00029 0.00000 -0.00036 -0.00036 2.62145 R2 2.66407 0.00035 0.00000 0.00046 0.00046 2.66453 R3 2.06065 0.00000 0.00000 -0.00005 -0.00005 2.06060 R4 2.06072 0.00001 0.00000 -0.00010 -0.00010 2.06062 R5 2.79564 0.00008 0.00000 0.00005 0.00005 2.79569 R6 2.63232 -0.00038 0.00000 -0.00017 -0.00016 2.63215 R7 2.06319 -0.00008 0.00000 -0.00014 -0.00014 2.06305 R8 2.81147 -0.00029 0.00000 -0.00019 -0.00019 2.81127 R9 3.63283 0.00016 0.00000 -0.00936 -0.00936 3.62347 R10 2.04944 -0.00001 0.00000 -0.00014 -0.00014 2.04929 R11 2.80960 0.00017 0.00000 0.00042 0.00041 2.81001 R12 2.53234 -0.00001 0.00000 -0.00012 -0.00012 2.53221 R13 2.53480 -0.00003 0.00000 0.00003 0.00003 2.53483 R14 2.04013 0.00000 0.00000 0.00001 0.00001 2.04015 R15 2.04093 0.00001 0.00000 0.00004 0.00004 2.04097 R16 2.04388 0.00000 0.00000 -0.00002 -0.00002 2.04386 R17 2.04212 0.00000 0.00000 -0.00004 -0.00004 2.04208 R18 2.78134 -0.00048 0.00000 -0.00050 -0.00050 2.78084 R19 2.69538 -0.00001 0.00000 -0.00004 -0.00004 2.69535 A1 2.08914 -0.00011 0.00000 0.00008 0.00007 2.08922 A2 2.10327 0.00002 0.00000 -0.00012 -0.00012 2.10315 A3 2.08343 0.00008 0.00000 0.00022 0.00022 2.08365 A4 2.10260 0.00004 0.00000 -0.00048 -0.00048 2.10213 A5 2.08695 -0.00008 0.00000 0.00089 0.00088 2.08782 A6 2.02917 0.00004 0.00000 -0.00022 -0.00021 2.02896 A7 2.11164 -0.00014 0.00000 -0.00073 -0.00073 2.11092 A8 2.08827 -0.00002 0.00000 -0.00154 -0.00155 2.08672 A9 1.67072 0.00060 0.00000 0.00312 0.00312 1.67384 A10 2.04498 0.00015 0.00000 0.00088 0.00088 2.04586 A11 1.66841 -0.00015 0.00000 0.00082 0.00082 1.66923 A12 1.63071 -0.00041 0.00000 0.00074 0.00074 1.63145 A13 2.05899 0.00018 0.00000 -0.00014 -0.00015 2.05884 A14 2.10163 -0.00009 0.00000 0.00013 0.00013 2.10176 A15 2.11082 -0.00008 0.00000 0.00027 0.00027 2.11108 A16 2.01036 -0.00003 0.00000 -0.00030 -0.00033 2.01003 A17 2.10686 -0.00001 0.00000 -0.00004 -0.00004 2.10682 A18 2.16594 0.00004 0.00000 0.00032 0.00033 2.16627 A19 2.01134 0.00008 0.00000 0.00019 0.00017 2.01151 A20 2.11855 -0.00004 0.00000 0.00028 0.00029 2.11884 A21 2.15313 -0.00003 0.00000 -0.00041 -0.00040 2.15273 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A24 1.97235 0.00001 0.00000 0.00002 0.00002 1.97237 A25 2.15406 0.00000 0.00000 -0.00006 -0.00006 2.15400 A26 2.15554 0.00000 0.00000 0.00006 0.00006 2.15560 A27 1.97358 0.00000 0.00000 0.00000 0.00000 1.97358 A28 2.09214 0.00074 0.00000 0.00398 0.00398 2.09613 A29 2.28132 -0.00016 0.00000 -0.00049 -0.00049 2.28083 D1 -3.04003 0.00000 0.00000 -0.00117 -0.00117 -3.04120 D2 0.49352 -0.00001 0.00000 -0.00167 -0.00167 0.49185 D3 -0.02919 -0.00002 0.00000 0.00045 0.00045 -0.02874 D4 -2.77882 -0.00003 0.00000 -0.00006 -0.00006 -2.77888 D5 0.02337 -0.00011 0.00000 -0.00096 -0.00096 0.02240 D6 3.00238 -0.00004 0.00000 0.00083 0.00083 3.00320 D7 -2.98897 -0.00009 0.00000 -0.00254 -0.00254 -2.99151 D8 -0.00996 -0.00002 0.00000 -0.00075 -0.00075 -0.01071 D9 -0.48666 0.00011 0.00000 0.00899 0.00899 -0.47767 D10 2.63605 0.00005 0.00000 0.01220 0.01220 2.64825 D11 3.03087 0.00010 0.00000 0.00858 0.00858 3.03945 D12 -0.12960 0.00003 0.00000 0.01179 0.01179 -0.11782 D13 2.91586 0.00008 0.00000 0.00172 0.00172 2.91757 D14 -0.06225 0.00001 0.00000 -0.00007 -0.00007 -0.06232 D15 -0.52776 0.00004 0.00000 -0.00347 -0.00347 -0.53123 D16 2.77732 -0.00003 0.00000 -0.00526 -0.00526 2.77206 D17 1.16969 -0.00009 0.00000 -0.00106 -0.00106 1.16863 D18 -1.80842 -0.00016 0.00000 -0.00284 -0.00284 -1.81127 D19 0.49953 0.00005 0.00000 0.01070 0.01070 0.51023 D20 -2.63475 0.00012 0.00000 0.01449 0.01448 -2.62026 D21 -2.93275 -0.00004 0.00000 0.00545 0.00545 -2.92731 D22 0.21615 0.00003 0.00000 0.00923 0.00923 0.22538 D23 -1.22096 -0.00041 0.00000 0.00688 0.00688 -1.21408 D24 1.92795 -0.00034 0.00000 0.01066 0.01066 1.93861 D25 -1.11958 -0.00020 0.00000 -0.00080 -0.00079 -1.12038 D26 3.03452 -0.00014 0.00000 -0.00076 -0.00076 3.03375 D27 0.97952 -0.00021 0.00000 -0.00185 -0.00185 0.97767 D28 0.00194 -0.00015 0.00000 -0.01287 -0.01287 -0.01094 D29 -3.12036 -0.00008 0.00000 -0.01616 -0.01616 -3.13652 D30 3.13594 -0.00022 0.00000 -0.01680 -0.01681 3.11913 D31 0.01365 -0.00015 0.00000 -0.02009 -0.02009 -0.00645 D32 3.12658 -0.00005 0.00000 -0.00364 -0.00364 3.12294 D33 -0.01720 -0.00004 0.00000 -0.00350 -0.00350 -0.02070 D34 -0.00702 0.00002 0.00000 0.00050 0.00050 -0.00652 D35 3.13238 0.00003 0.00000 0.00064 0.00064 3.13302 D36 -3.12911 0.00003 0.00000 -0.00281 -0.00281 -3.13192 D37 0.02254 0.00003 0.00000 -0.00264 -0.00264 0.01990 D38 -0.00797 -0.00004 0.00000 0.00067 0.00067 -0.00729 D39 -3.13950 -0.00004 0.00000 0.00084 0.00084 -3.13866 D40 -1.84920 0.00015 0.00000 0.00441 0.00441 -1.84479 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.032969 0.001800 NO RMS Displacement 0.010550 0.001200 NO Predicted change in Energy=-7.430231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450848 -0.171956 0.000413 2 6 0 -0.262531 1.198296 -0.105895 3 6 0 -1.578675 -0.134871 -2.120126 4 6 0 -1.136226 -0.864174 -1.019010 5 1 0 0.027970 -0.735921 0.801471 6 1 0 -1.179419 -1.947740 -1.013714 7 1 0 -1.924919 -0.638508 -3.024731 8 1 0 0.345024 1.730950 0.626366 9 6 0 -1.954953 1.294407 -1.950656 10 6 0 -1.235498 2.013370 -0.865929 11 6 0 -1.450731 3.303282 -0.567444 12 6 0 -2.889890 1.853144 -2.731219 13 1 0 -2.157218 3.929390 -1.091275 14 1 0 -0.925867 3.825484 0.218872 15 1 0 -3.208783 2.882153 -2.635168 16 1 0 -3.401296 1.323256 -3.522060 17 8 0 0.167043 0.283635 -2.793896 18 16 0 1.081293 1.123402 -2.003693 19 8 0 1.479110 2.482172 -2.176506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387211 0.000000 3 C 2.402093 2.750762 0.000000 4 C 1.410011 2.418864 1.392875 0.000000 5 H 1.090420 2.156130 3.387963 2.164706 0.000000 6 H 2.170870 3.400347 2.161029 1.084440 2.494231 7 H 3.397360 3.828445 1.091717 2.166998 4.296869 8 H 2.155523 1.090435 3.837332 3.411162 2.493318 9 C 2.866918 2.505328 1.487662 2.489528 3.953279 10 C 2.478281 1.479413 2.511119 2.883323 3.454732 11 C 3.660534 2.460856 3.774664 4.203631 4.513939 12 C 4.184706 3.771494 2.458642 3.659346 5.262799 13 H 4.574333 3.466943 4.232194 4.901623 5.488411 14 H 4.031488 2.729030 4.645587 4.854842 4.696343 15 H 4.886725 4.232375 3.467702 4.576290 5.947900 16 H 4.832041 4.640867 2.722775 4.022518 5.890076 17 O 2.897846 2.871670 1.917458 2.483183 3.739718 18 S 2.835815 2.326610 2.944866 3.136471 3.526402 19 O 3.938033 2.994843 4.025189 4.402024 4.618471 6 7 8 9 10 6 H 0.000000 7 H 2.512777 0.000000 8 H 4.306570 4.908918 0.000000 9 C 3.462778 2.211493 3.481594 0.000000 10 C 3.964263 3.488293 2.191975 1.486995 0.000000 11 C 5.276931 4.669135 2.668735 2.490601 1.341377 12 C 4.508021 2.688057 4.664008 1.339990 2.498397 13 H 5.958420 4.965673 3.747619 2.778954 2.138102 14 H 5.908779 5.607700 2.483603 3.488871 2.134577 15 H 5.484095 3.767641 4.959074 2.135787 2.789058 16 H 4.682729 2.505104 5.604513 2.135897 3.495994 17 O 3.156112 2.297811 3.718143 2.497114 2.945533 18 S 3.939897 3.630999 2.797931 3.041520 2.730215 19 O 5.295657 4.695269 3.115538 3.640684 3.050653 11 12 13 14 15 11 C 0.000000 12 C 2.975903 0.000000 13 H 1.079599 2.745363 0.000000 14 H 1.080033 4.055927 1.800975 0.000000 15 H 2.746558 1.081563 2.141518 3.774537 0.000000 16 H 4.056472 1.080624 3.774703 5.136484 1.803829 17 O 4.085652 3.436877 4.646788 4.776601 4.263062 18 S 3.636734 4.102695 4.381099 4.033576 4.679393 19 O 3.441986 4.448769 4.061410 3.650511 4.727230 16 17 18 19 16 H 0.000000 17 O 3.787358 0.000000 18 S 4.736981 1.471558 0.000000 19 O 5.193455 2.633678 1.426317 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 0.217260 -1.284355 1.585164 2 6 0 0.269714 0.095966 1.457419 3 6 0 -0.902848 -1.391933 -0.537061 4 6 0 -0.393630 -2.056699 0.575991 5 1 0 0.747182 -1.785707 2.395623 6 1 0 -0.329684 -3.139020 0.598377 7 1 0 -1.195190 -1.941365 -1.434004 8 1 0 0.819703 0.697375 2.181896 9 6 0 -1.418819 -0.004314 -0.390680 10 6 0 -0.776840 0.799026 0.683407 11 6 0 -1.119155 2.065892 0.961185 12 6 0 -2.402172 0.447126 -1.181117 13 1 0 -1.882534 2.610931 0.426659 14 1 0 -0.650570 2.649582 1.739777 15 1 0 -2.821332 1.441000 -1.101746 16 1 0 -2.856594 -0.142953 -1.964096 17 8 0 0.794900 -0.813702 -1.215252 18 16 0 1.619616 0.124466 -0.437328 19 8 0 1.881863 1.513007 -0.631133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947599 1.1018820 0.9369845 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 349.5605002977 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.002213 -0.001445 0.008355 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953565858117E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 0.000013265 -0.000019999 -0.000031526 2 6 -0.000015912 0.000045474 -0.000004807 3 6 -0.000037537 -0.000016928 0.000022598 4 6 0.000005461 -0.000007044 0.000026799 5 1 0.000007874 -0.000005239 -0.000010029 6 1 0.000003804 -0.000000969 0.000002420 7 1 0.000023871 0.000022375 -0.000028816 8 1 0.000013394 -0.000001051 -0.000013435 9 6 0.000001798 0.000031963 -0.000006332 10 6 0.000004765 0.000014317 -0.000017804 11 6 -0.000001018 0.000000072 0.000005818 12 6 -0.000020862 -0.000007114 0.000020994 13 1 -0.000000746 -0.000000255 0.000000030 14 1 0.000000374 -0.000000656 -0.000001287 15 1 -0.000000568 -0.000000250 -0.000000482 16 1 0.000001116 0.000000565 -0.000000088 17 8 0.000044621 -0.000040353 -0.000017283 18 16 -0.000041395 -0.000003774 0.000037954 19 8 -0.000002305 -0.000011133 0.000015275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045474 RMS 0.000018456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207809 RMS 0.000033178 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 1 2 3 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06571 0.00070 0.00973 0.01147 0.01419 Eigenvalues --- 0.01700 0.01851 0.01919 0.02055 0.02211 Eigenvalues --- 0.02515 0.02881 0.03950 0.04424 0.04542 Eigenvalues --- 0.05517 0.06634 0.07895 0.08526 0.08596 Eigenvalues --- 0.08685 0.10147 0.10479 0.10694 0.10808 Eigenvalues --- 0.10923 0.13580 0.14507 0.14946 0.15553 Eigenvalues --- 0.17969 0.19829 0.26040 0.26396 0.26849 Eigenvalues --- 0.26895 0.27292 0.27930 0.27992 0.28049 Eigenvalues --- 0.33206 0.37048 0.37467 0.39517 0.46189 Eigenvalues --- 0.50353 0.58972 0.61383 0.73841 0.75577 Eigenvalues --- 0.77504 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R18 D4 1 -0.76764 -0.19635 0.18975 0.18614 0.17956 D15 D16 D10 D19 R2 1 -0.17203 -0.17036 -0.15992 0.15092 -0.14463 RFO step: Lambda0=2.107819931D-08 Lambda=-1.52601037D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00905985 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62145 0.00004 0.00000 0.00001 0.00001 2.62146 R2 2.66453 -0.00001 0.00000 -0.00006 -0.00005 2.66448 R3 2.06060 0.00000 0.00000 0.00003 0.00003 2.06063 R4 2.06062 0.00000 0.00000 0.00002 0.00002 2.06064 R5 2.79569 -0.00001 0.00000 -0.00013 -0.00013 2.79556 R6 2.63215 0.00000 0.00000 0.00002 0.00002 2.63217 R7 2.06305 0.00001 0.00000 0.00001 0.00001 2.06306 R8 2.81127 0.00004 0.00000 0.00030 0.00030 2.81158 R9 3.62347 -0.00002 0.00000 -0.00005 -0.00005 3.62342 R10 2.04929 0.00000 0.00000 -0.00007 -0.00007 2.04923 R11 2.81001 -0.00002 0.00000 -0.00006 -0.00006 2.80995 R12 2.53221 0.00000 0.00000 -0.00010 -0.00010 2.53212 R13 2.53483 0.00000 0.00000 0.00003 0.00003 2.53487 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00003 0.00003 2.04099 R16 2.04386 0.00000 0.00000 -0.00003 -0.00003 2.04383 R17 2.04208 0.00000 0.00000 -0.00002 -0.00002 2.04207 R18 2.78084 -0.00001 0.00000 -0.00028 -0.00028 2.78056 R19 2.69535 -0.00001 0.00000 -0.00019 -0.00019 2.69516 A1 2.08922 0.00002 0.00000 0.00027 0.00027 2.08948 A2 2.10315 0.00000 0.00000 -0.00012 -0.00012 2.10303 A3 2.08365 -0.00002 0.00000 -0.00019 -0.00019 2.08346 A4 2.10213 0.00000 0.00000 -0.00005 -0.00005 2.10208 A5 2.08782 0.00001 0.00000 0.00089 0.00088 2.08871 A6 2.02896 0.00000 0.00000 0.00005 0.00006 2.02901 A7 2.11092 0.00003 0.00000 0.00089 0.00089 2.11181 A8 2.08672 0.00002 0.00000 -0.00125 -0.00126 2.08546 A9 1.67384 -0.00011 0.00000 0.00021 0.00021 1.67405 A10 2.04586 -0.00003 0.00000 -0.00001 -0.00001 2.04585 A11 1.66923 0.00004 0.00000 -0.00194 -0.00194 1.66729 A12 1.63145 0.00005 0.00000 0.00301 0.00301 1.63446 A13 2.05884 -0.00004 0.00000 -0.00042 -0.00043 2.05842 A14 2.10176 0.00001 0.00000 0.00018 0.00018 2.10194 A15 2.11108 0.00002 0.00000 0.00028 0.00028 2.11136 A16 2.01003 0.00001 0.00000 -0.00014 -0.00016 2.00988 A17 2.10682 0.00000 0.00000 -0.00008 -0.00008 2.10675 A18 2.16627 -0.00001 0.00000 0.00018 0.00019 2.16646 A19 2.01151 -0.00002 0.00000 -0.00009 -0.00011 2.01140 A20 2.11884 0.00001 0.00000 0.00017 0.00018 2.11901 A21 2.15273 0.00001 0.00000 -0.00007 -0.00006 2.15267 A22 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A23 2.15194 0.00000 0.00000 -0.00002 -0.00002 2.15192 A24 1.97237 0.00000 0.00000 0.00003 0.00003 1.97240 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A26 2.15560 0.00000 0.00000 0.00003 0.00003 2.15564 A27 1.97358 0.00000 0.00000 -0.00004 -0.00004 1.97354 A28 2.09613 -0.00021 0.00000 -0.00046 -0.00046 2.09566 A29 2.28083 0.00003 0.00000 0.00119 0.00119 2.28203 D1 -3.04120 0.00001 0.00000 0.00111 0.00110 -3.04010 D2 0.49185 -0.00001 0.00000 -0.00151 -0.00151 0.49034 D3 -0.02874 0.00001 0.00000 0.00068 0.00068 -0.02807 D4 -2.77888 -0.00001 0.00000 -0.00194 -0.00194 -2.78082 D5 0.02240 0.00002 0.00000 -0.00063 -0.00063 0.02177 D6 3.00320 0.00000 0.00000 -0.00038 -0.00038 3.00283 D7 -2.99151 0.00002 0.00000 -0.00021 -0.00021 -2.99172 D8 -0.01071 0.00000 0.00000 0.00004 0.00004 -0.01067 D9 -0.47767 -0.00001 0.00000 0.00756 0.00756 -0.47011 D10 2.64825 0.00000 0.00000 0.00818 0.00818 2.65643 D11 3.03945 -0.00002 0.00000 0.00509 0.00508 3.04453 D12 -0.11782 -0.00001 0.00000 0.00570 0.00570 -0.11211 D13 2.91757 -0.00003 0.00000 -0.00145 -0.00144 2.91613 D14 -0.06232 -0.00001 0.00000 -0.00169 -0.00169 -0.06401 D15 -0.53123 -0.00001 0.00000 -0.00286 -0.00286 -0.53408 D16 2.77206 0.00001 0.00000 -0.00310 -0.00310 2.76896 D17 1.16863 -0.00001 0.00000 0.00054 0.00054 1.16917 D18 -1.81127 0.00001 0.00000 0.00030 0.00030 -1.81097 D19 0.51023 0.00000 0.00000 0.00887 0.00887 0.51910 D20 -2.62026 -0.00001 0.00000 0.01245 0.01245 -2.60781 D21 -2.92731 0.00003 0.00000 0.00768 0.00768 -2.91963 D22 0.22538 0.00003 0.00000 0.01125 0.01126 0.23664 D23 -1.21408 0.00009 0.00000 0.00706 0.00706 -1.20701 D24 1.93861 0.00009 0.00000 0.01064 0.01064 1.94925 D25 -1.12038 0.00003 0.00000 0.00419 0.00419 -1.11618 D26 3.03375 0.00001 0.00000 0.00360 0.00360 3.03735 D27 0.97767 0.00004 0.00000 0.00342 0.00341 0.98108 D28 -0.01094 0.00002 0.00000 -0.01065 -0.01065 -0.02159 D29 -3.13652 0.00001 0.00000 -0.01129 -0.01129 3.13538 D30 3.11913 0.00003 0.00000 -0.01437 -0.01437 3.10476 D31 -0.00645 0.00001 0.00000 -0.01501 -0.01501 -0.02145 D32 3.12294 0.00000 0.00000 -0.00293 -0.00293 3.12002 D33 -0.02070 0.00000 0.00000 -0.00299 -0.00299 -0.02369 D34 -0.00652 0.00000 0.00000 0.00099 0.00099 -0.00553 D35 3.13302 0.00000 0.00000 0.00093 0.00093 3.13395 D36 -3.13192 -0.00001 0.00000 -0.00115 -0.00115 -3.13307 D37 0.01990 -0.00001 0.00000 -0.00082 -0.00082 0.01908 D38 -0.00729 0.00001 0.00000 -0.00048 -0.00048 -0.00777 D39 -3.13866 0.00001 0.00000 -0.00015 -0.00015 -3.13881 D40 -1.84479 0.00001 0.00000 -0.00473 -0.00473 -1.84952 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.029548 0.001800 NO RMS Displacement 0.009059 0.001200 NO Predicted change in Energy=-7.528511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453720 -0.172370 -0.000885 2 6 0 -0.265816 1.198121 -0.104918 3 6 0 -1.575207 -0.133307 -2.124379 4 6 0 -1.135345 -0.864031 -1.023158 5 1 0 0.023191 -0.737005 0.800861 6 1 0 -1.177628 -1.947605 -1.019422 7 1 0 -1.917210 -0.634877 -3.031752 8 1 0 0.339925 1.730016 0.629410 9 6 0 -1.956441 1.294365 -1.951090 10 6 0 -1.234979 2.014358 -0.868427 11 6 0 -1.444949 3.306361 -0.575203 12 6 0 -2.899875 1.849331 -2.723992 13 1 0 -2.147879 3.933563 -1.102503 14 1 0 -0.918724 3.829315 0.209722 15 1 0 -3.224419 2.876100 -2.623173 16 1 0 -3.413215 1.318390 -3.512860 17 8 0 0.171910 0.287281 -2.793125 18 16 0 1.085038 1.122028 -1.996609 19 8 0 1.488932 2.479740 -2.162698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387219 0.000000 3 C 2.401767 2.750532 0.000000 4 C 1.409982 2.419032 1.392883 0.000000 5 H 1.090438 2.156079 3.387677 2.164575 0.000000 6 H 2.170926 3.400487 2.161175 1.084405 2.494183 7 H 3.397333 3.827968 1.091725 2.167550 4.297035 8 H 2.155508 1.090446 3.837063 3.411229 2.493173 9 C 2.865795 2.505160 1.487821 2.488760 3.952043 10 C 2.478865 1.479347 2.511101 2.884266 3.455361 11 C 3.662505 2.460934 3.774682 4.205792 4.516392 12 C 4.181658 3.771193 2.458685 3.656328 5.259092 13 H 4.576289 3.466984 4.232211 4.903919 5.490952 14 H 4.034112 2.729188 4.645574 4.857408 4.699780 15 H 4.883271 4.232086 3.467740 4.573058 5.943527 16 H 4.828555 4.640545 2.722788 4.018740 5.885723 17 O 2.898153 2.871879 1.917429 2.483388 3.740056 18 S 2.833046 2.325745 2.944332 3.134028 3.522692 19 O 3.934593 2.992682 4.027212 4.400703 4.612866 6 7 8 9 10 6 H 0.000000 7 H 2.513902 0.000000 8 H 4.306566 4.908307 0.000000 9 C 3.461924 2.211637 3.481677 0.000000 10 C 3.965253 3.487672 2.191961 1.486962 0.000000 11 C 5.279483 4.668085 2.668657 2.490546 1.341395 12 C 4.504266 2.689169 4.664317 1.339938 2.498446 13 H 5.961243 4.964458 3.747574 2.778869 2.138113 14 H 5.911905 5.606525 2.483423 3.488830 2.134594 15 H 5.479917 3.768645 4.959572 2.135732 2.789194 16 H 4.677799 2.506940 5.604810 2.135859 3.496013 17 O 3.156261 2.296027 3.717991 2.500623 2.943908 18 S 3.936647 3.629287 2.796572 3.046698 2.729748 19 O 5.293298 4.696583 3.110976 3.649725 3.051461 11 12 13 14 15 11 C 0.000000 12 C 2.976079 0.000000 13 H 1.079601 2.745678 0.000000 14 H 1.080046 4.056103 1.801007 0.000000 15 H 2.746966 1.081549 2.142336 3.774936 0.000000 16 H 4.056591 1.080615 3.774920 5.136618 1.803786 17 O 4.080227 3.446831 4.640581 4.769966 4.273864 18 S 3.632154 4.115530 4.376746 4.026458 4.694760 19 O 3.436729 4.469239 4.057587 3.639580 4.752349 16 17 18 19 16 H 0.000000 17 O 3.799253 0.000000 18 S 4.750985 1.471408 0.000000 19 O 5.215623 2.634172 1.426219 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 0.212355 -1.279249 1.587078 2 6 0 0.271719 0.100406 1.455151 3 6 0 -0.911141 -1.387448 -0.532954 4 6 0 -0.403492 -2.051763 0.581094 5 1 0 0.740975 -1.780812 2.398281 6 1 0 -0.344727 -3.134276 0.606539 7 1 0 -1.206358 -1.936826 -1.428998 8 1 0 0.826442 0.701022 2.176686 9 6 0 -1.423342 0.001763 -0.386823 10 6 0 -0.770377 0.807403 0.678840 11 6 0 -1.099246 2.079910 0.947002 12 6 0 -2.415516 0.450881 -1.167411 13 1 0 -1.858309 2.628254 0.409711 14 1 0 -0.622784 2.665247 1.719572 15 1 0 -2.834068 1.444825 -1.085947 16 1 0 -2.878411 -0.141288 -1.943808 17 8 0 0.788220 -0.819699 -1.215864 18 16 0 1.620901 0.112242 -0.439225 19 8 0 1.896413 1.498021 -0.633675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981078 1.1005771 0.9347154 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 349.5379550919 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001915 -0.001242 0.003025 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953703772598E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.000059267 -0.000075669 0.000069973 2 6 0.000090710 -0.000007507 -0.000044646 3 6 -0.000061674 0.000075838 -0.000090066 4 6 0.000007339 -0.000011655 0.000037725 5 1 -0.000010566 0.000001916 0.000012231 6 1 0.000028001 -0.000005571 -0.000014177 7 1 -0.000011706 -0.000007094 0.000021594 8 1 -0.000021014 0.000010115 0.000028700 9 6 0.000053918 -0.000056754 0.000023413 10 6 -0.000018205 -0.000008054 0.000007037 11 6 -0.000006942 -0.000005104 0.000008470 12 6 0.000040941 0.000009031 -0.000049506 13 1 -0.000001774 0.000001961 0.000000769 14 1 0.000001541 0.000002024 0.000000695 15 1 -0.000000523 0.000001312 -0.000000588 16 1 -0.000002630 -0.000001128 0.000000572 17 8 -0.000143054 -0.000073137 0.000034448 18 16 0.000110292 0.000100072 -0.000022774 19 8 0.000004614 0.000049404 -0.000023871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143054 RMS 0.000044174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302438 RMS 0.000055983 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 1 2 3 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05929 0.00123 0.00761 0.01044 0.01147 Eigenvalues --- 0.01695 0.01832 0.01915 0.02019 0.02211 Eigenvalues --- 0.02516 0.02905 0.04028 0.04421 0.04558 Eigenvalues --- 0.05434 0.06795 0.07870 0.08463 0.08559 Eigenvalues --- 0.08599 0.10149 0.10484 0.10694 0.10808 Eigenvalues --- 0.10924 0.13590 0.14604 0.14947 0.15614 Eigenvalues --- 0.17975 0.20340 0.26038 0.26386 0.26849 Eigenvalues --- 0.26895 0.27285 0.27931 0.27995 0.28047 Eigenvalues --- 0.31987 0.37033 0.37475 0.39501 0.46122 Eigenvalues --- 0.50346 0.58989 0.61364 0.73901 0.75580 Eigenvalues --- 0.77517 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D16 D15 1 -0.75801 -0.20082 0.19081 -0.18946 -0.18814 D4 D10 R18 D19 D20 1 0.17704 -0.17415 0.17387 0.16339 0.14326 RFO step: Lambda0=1.433692963D-09 Lambda=-3.27640948D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00684789 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00003 0.00000 0.00006 0.00006 2.62152 R2 2.66448 -0.00002 0.00000 0.00004 0.00004 2.66452 R3 2.06063 0.00000 0.00000 -0.00003 -0.00003 2.06060 R4 2.06064 0.00001 0.00000 -0.00001 -0.00001 2.06064 R5 2.79556 0.00004 0.00000 0.00012 0.00012 2.79568 R6 2.63217 0.00008 0.00000 -0.00001 -0.00001 2.63216 R7 2.06306 -0.00001 0.00000 -0.00002 -0.00002 2.06304 R8 2.81158 -0.00009 0.00000 -0.00025 -0.00026 2.81132 R9 3.62342 0.00000 0.00000 0.00080 0.00080 3.62421 R10 2.04923 0.00000 0.00000 0.00006 0.00006 2.04929 R11 2.80995 0.00003 0.00000 0.00002 0.00002 2.80997 R12 2.53212 0.00001 0.00000 0.00009 0.00009 2.53220 R13 2.53487 0.00000 0.00000 -0.00003 -0.00003 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R16 2.04383 0.00000 0.00000 0.00002 0.00002 2.04385 R17 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R18 2.78056 0.00013 0.00000 0.00026 0.00026 2.78082 R19 2.69516 0.00005 0.00000 0.00019 0.00019 2.69535 A1 2.08948 -0.00005 0.00000 -0.00017 -0.00017 2.08931 A2 2.10303 0.00002 0.00000 0.00008 0.00008 2.10312 A3 2.08346 0.00003 0.00000 0.00010 0.00010 2.08356 A4 2.10208 0.00001 0.00000 0.00002 0.00003 2.10210 A5 2.08871 -0.00001 0.00000 -0.00067 -0.00068 2.08803 A6 2.02901 0.00000 0.00000 -0.00003 -0.00003 2.02898 A7 2.11181 -0.00005 0.00000 -0.00045 -0.00045 2.11136 A8 2.08546 -0.00001 0.00000 0.00098 0.00098 2.08643 A9 1.67405 0.00017 0.00000 -0.00074 -0.00074 1.67331 A10 2.04585 0.00005 0.00000 -0.00006 -0.00006 2.04580 A11 1.66729 -0.00004 0.00000 0.00115 0.00115 1.66844 A12 1.63446 -0.00013 0.00000 -0.00200 -0.00200 1.63246 A13 2.05842 0.00006 0.00000 0.00030 0.00030 2.05871 A14 2.10194 -0.00003 0.00000 -0.00018 -0.00018 2.10176 A15 2.11136 -0.00002 0.00000 -0.00019 -0.00019 2.11117 A16 2.00988 -0.00002 0.00000 0.00021 0.00020 2.01008 A17 2.10675 -0.00001 0.00000 -0.00002 -0.00001 2.10673 A18 2.16646 0.00002 0.00000 -0.00016 -0.00016 2.16630 A19 2.01140 0.00003 0.00000 0.00004 0.00004 2.01143 A20 2.11901 -0.00002 0.00000 -0.00015 -0.00014 2.11887 A21 2.15267 -0.00001 0.00000 0.00009 0.00010 2.15277 A22 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A23 2.15192 0.00000 0.00000 0.00001 0.00001 2.15194 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15564 0.00000 0.00000 -0.00002 -0.00002 2.15562 A27 1.97354 0.00000 0.00000 0.00002 0.00002 1.97356 A28 2.09566 0.00030 0.00000 0.00029 0.00029 2.09595 A29 2.28203 -0.00005 0.00000 -0.00100 -0.00100 2.28103 D1 -3.04010 -0.00001 0.00000 -0.00086 -0.00086 -3.04096 D2 0.49034 0.00002 0.00000 0.00116 0.00115 0.49149 D3 -0.02807 -0.00003 0.00000 -0.00073 -0.00073 -0.02880 D4 -2.78082 0.00000 0.00000 0.00129 0.00129 -2.77953 D5 0.02177 -0.00005 0.00000 0.00044 0.00044 0.02221 D6 3.00283 -0.00004 0.00000 -0.00010 -0.00010 3.00272 D7 -2.99172 -0.00003 0.00000 0.00031 0.00031 -2.99141 D8 -0.01067 -0.00002 0.00000 -0.00023 -0.00023 -0.01090 D9 -0.47011 0.00000 0.00000 -0.00576 -0.00576 -0.47587 D10 2.65643 -0.00002 0.00000 -0.00637 -0.00637 2.65006 D11 3.04453 0.00002 0.00000 -0.00384 -0.00384 3.04069 D12 -0.11211 0.00001 0.00000 -0.00445 -0.00445 -0.11656 D13 2.91613 0.00002 0.00000 0.00049 0.00050 2.91663 D14 -0.06401 0.00001 0.00000 0.00104 0.00104 -0.06297 D15 -0.53408 0.00003 0.00000 0.00227 0.00227 -0.53182 D16 2.76896 0.00002 0.00000 0.00281 0.00281 2.77177 D17 1.16917 -0.00003 0.00000 -0.00031 -0.00031 1.16886 D18 -1.81097 -0.00004 0.00000 0.00023 0.00023 -1.81074 D19 0.51910 -0.00001 0.00000 -0.00683 -0.00683 0.51227 D20 -2.60781 -0.00001 0.00000 -0.00916 -0.00916 -2.61698 D21 -2.91963 -0.00002 0.00000 -0.00520 -0.00520 -2.92483 D22 0.23664 -0.00002 0.00000 -0.00753 -0.00753 0.22910 D23 -1.20701 -0.00013 0.00000 -0.00496 -0.00496 -1.21197 D24 1.94925 -0.00013 0.00000 -0.00729 -0.00729 1.94196 D25 -1.11618 -0.00010 0.00000 -0.00448 -0.00448 -1.12067 D26 3.03735 -0.00008 0.00000 -0.00410 -0.00410 3.03325 D27 0.98108 -0.00011 0.00000 -0.00390 -0.00390 0.97718 D28 -0.02159 -0.00002 0.00000 0.00816 0.00816 -0.01343 D29 3.13538 0.00000 0.00000 0.00878 0.00878 -3.13902 D30 3.10476 -0.00002 0.00000 0.01058 0.01058 3.11534 D31 -0.02145 0.00000 0.00000 0.01121 0.01121 -0.01025 D32 3.12002 0.00000 0.00000 0.00203 0.00203 3.12205 D33 -0.02369 0.00000 0.00000 0.00202 0.00202 -0.02167 D34 -0.00553 0.00000 0.00000 -0.00052 -0.00052 -0.00605 D35 3.13395 0.00000 0.00000 -0.00054 -0.00054 3.13342 D36 -3.13307 0.00001 0.00000 0.00090 0.00090 -3.13217 D37 0.01908 0.00001 0.00000 0.00072 0.00072 0.01980 D38 -0.00777 -0.00001 0.00000 0.00024 0.00024 -0.00753 D39 -3.13881 -0.00001 0.00000 0.00006 0.00006 -3.13875 D40 -1.84952 0.00000 0.00000 0.00488 0.00488 -1.84464 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.022249 0.001800 NO RMS Displacement 0.006849 0.001200 NO Predicted change in Energy=-1.637484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451697 -0.172095 0.000082 2 6 0 -0.263306 1.198226 -0.105719 3 6 0 -1.577982 -0.134496 -2.121159 4 6 0 -1.136229 -0.864165 -1.020002 5 1 0 0.026719 -0.736274 0.801233 6 1 0 -1.178991 -1.947750 -1.015178 7 1 0 -1.922767 -0.637385 -3.026733 8 1 0 0.343844 1.730641 0.627061 9 6 0 -1.955203 1.294457 -1.950845 10 6 0 -1.235260 2.013671 -0.866642 11 6 0 -1.449206 3.304077 -0.569352 12 6 0 -2.892382 1.852234 -2.729392 13 1 0 -2.154779 3.930512 -1.094030 14 1 0 -0.924010 3.826403 0.216664 15 1 0 -3.212646 2.880706 -2.632186 16 1 0 -3.404383 1.322059 -3.519655 17 8 0 0.168938 0.283711 -2.793118 18 16 0 1.082323 1.123241 -2.001689 19 8 0 1.480603 2.481999 -2.173541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.401998 2.750730 0.000000 4 C 1.410005 2.418959 1.392878 0.000000 5 H 1.090424 2.156146 3.387857 2.164648 0.000000 6 H 2.170866 3.400405 2.161082 1.084439 2.494145 7 H 3.397374 3.828263 1.091714 2.167266 4.296930 8 H 2.155549 1.090442 3.837299 3.411224 2.493306 9 C 2.866604 2.505247 1.487686 2.489345 3.952951 10 C 2.478457 1.479408 2.511153 2.883620 3.454938 11 C 3.661017 2.460878 3.774714 4.204198 4.514564 12 C 4.183883 3.771396 2.458595 3.658540 5.261829 13 H 4.574817 3.466960 4.232254 4.902229 5.489066 14 H 4.032117 2.729061 4.645623 4.855492 4.697194 15 H 4.885823 4.232302 3.467668 4.575446 5.946797 16 H 4.831086 4.640760 2.722698 4.021488 5.888911 17 O 2.897397 2.871460 1.917851 2.482945 3.738978 18 S 2.835171 2.326165 2.945063 3.136154 3.525403 19 O 3.937338 2.994190 4.025386 4.401735 4.617395 6 7 8 9 10 6 H 0.000000 7 H 2.513287 0.000000 8 H 4.306569 4.908695 0.000000 9 C 3.462641 2.211470 3.481591 0.000000 10 C 3.964604 3.488088 2.191991 1.486971 0.000000 11 C 5.277637 4.668843 2.668733 2.490607 1.341380 12 C 4.507118 2.688264 4.664089 1.339983 2.498391 13 H 5.959223 4.965365 3.747626 2.778983 2.138107 14 H 5.909593 5.607365 2.483566 3.488868 2.134579 15 H 5.483106 3.767813 4.959230 2.135784 2.789077 16 H 4.681498 2.505509 5.604587 2.135895 3.495983 17 O 3.155534 2.297438 3.717771 2.498601 2.945478 18 S 3.939254 3.630576 2.797251 3.042773 2.729906 19 O 5.295084 4.694829 3.114503 3.642062 3.050119 11 12 13 14 15 11 C 0.000000 12 C 2.975967 0.000000 13 H 1.079602 2.745489 0.000000 14 H 1.080036 4.055994 1.800986 0.000000 15 H 2.746679 1.081561 2.141751 3.774671 0.000000 16 H 4.056525 1.080622 3.774810 5.136542 1.803814 17 O 4.084866 3.440349 4.646043 4.775352 4.266778 18 S 3.635419 4.106004 4.379891 4.031569 4.683265 19 O 3.439914 4.452929 4.059499 3.647282 4.732431 16 17 18 19 16 H 0.000000 17 O 3.791391 0.000000 18 S 4.740705 1.471544 0.000000 19 O 5.198131 2.633783 1.426318 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 0.216224 -1.283276 1.585437 2 6 0 0.270263 0.096936 1.456754 3 6 0 -0.904760 -1.390994 -0.536209 4 6 0 -0.395823 -2.055682 0.577022 5 1 0 0.746019 -1.784700 2.395940 6 1 0 -0.332718 -3.138040 0.599957 7 1 0 -1.197324 -1.940105 -1.433272 8 1 0 0.821355 0.698144 2.180571 9 6 0 -1.419823 -0.003012 -0.389833 10 6 0 -0.775288 0.800925 0.682241 11 6 0 -1.114559 2.069076 0.957902 12 6 0 -2.405607 0.447671 -1.177659 13 1 0 -1.876968 2.614893 0.422779 14 1 0 -0.644137 2.653137 1.735111 15 1 0 -2.824805 1.441477 -1.097681 16 1 0 -2.862124 -0.142983 -1.958980 17 8 0 0.794187 -0.815630 -1.214951 18 16 0 1.620004 0.122030 -0.437609 19 8 0 1.884171 1.510109 -0.632126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955157 1.1017057 0.9364017 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 349.5557532225 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001471 0.000940 -0.002406 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541226664E-02 A.U. after 13 cycles NFock= 12 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 0.000009171 0.000006937 0.000000871 2 6 0.000000044 0.000005626 -0.000000516 3 6 0.000007772 -0.000006778 0.000007399 4 6 -0.000007190 0.000001713 -0.000010140 5 1 0.000000016 -0.000000089 -0.000000263 6 1 -0.000000849 0.000000083 0.000000557 7 1 0.000002057 0.000000006 0.000000779 8 1 0.000001154 -0.000000378 -0.000001686 9 6 -0.000006996 -0.000000043 0.000002980 10 6 -0.000000974 0.000000202 0.000003731 11 6 -0.000001345 -0.000000495 0.000000220 12 6 0.000003828 0.000001185 -0.000002916 13 1 -0.000000225 -0.000000355 0.000000347 14 1 -0.000000212 -0.000000119 -0.000000109 15 1 0.000000137 -0.000000021 0.000000186 16 1 -0.000000007 -0.000000105 0.000000098 17 8 0.000008394 0.000010269 -0.000005094 18 16 -0.000015319 -0.000012280 0.000001077 19 8 0.000000545 -0.000005361 0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015319 RMS 0.000004621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032660 RMS 0.000005598 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 1 2 3 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06655 0.00136 0.00925 0.01123 0.01184 Eigenvalues --- 0.01698 0.01831 0.01916 0.02049 0.02126 Eigenvalues --- 0.02596 0.02905 0.03953 0.04422 0.04550 Eigenvalues --- 0.05424 0.06864 0.07817 0.08469 0.08560 Eigenvalues --- 0.08601 0.10152 0.10485 0.10694 0.10807 Eigenvalues --- 0.10924 0.13593 0.14632 0.14947 0.15635 Eigenvalues --- 0.17975 0.20515 0.26034 0.26376 0.26849 Eigenvalues --- 0.26895 0.27279 0.27931 0.27992 0.28044 Eigenvalues --- 0.30939 0.37018 0.37468 0.39496 0.46061 Eigenvalues --- 0.50345 0.58975 0.61318 0.73864 0.75580 Eigenvalues --- 0.77508 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D2 D4 1 -0.76560 0.19446 -0.19426 0.18719 0.17541 D16 D15 D10 R2 D19 1 -0.16936 -0.16846 -0.15651 -0.14985 0.14729 RFO step: Lambda0=2.636842134D-11 Lambda=-4.67619238D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096291 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66452 0.00001 0.00000 0.00001 0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00002 0.00002 2.79569 R6 2.63216 -0.00001 0.00000 -0.00002 -0.00002 2.63214 R7 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 R8 2.81132 0.00000 0.00000 0.00002 0.00002 2.81134 R9 3.62421 -0.00001 0.00000 0.00022 0.00022 3.62443 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00000 0.00000 0.00001 0.00001 2.80998 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78082 -0.00002 0.00000 -0.00004 -0.00004 2.78078 R19 2.69535 -0.00001 0.00000 -0.00002 -0.00002 2.69533 A1 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08929 A2 2.10312 0.00000 0.00000 0.00003 0.00003 2.10315 A3 2.08356 0.00000 0.00000 -0.00001 -0.00001 2.08355 A4 2.10210 0.00000 0.00000 0.00006 0.00006 2.10216 A5 2.08803 0.00000 0.00000 -0.00011 -0.00011 2.08792 A6 2.02898 0.00000 0.00000 0.00002 0.00002 2.02900 A7 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A8 2.08643 0.00000 0.00000 0.00009 0.00009 2.08652 A9 1.67331 -0.00001 0.00000 0.00013 0.00013 1.67344 A10 2.04580 0.00000 0.00000 -0.00002 -0.00002 2.04577 A11 1.66844 0.00000 0.00000 -0.00002 -0.00002 1.66842 A12 1.63246 0.00001 0.00000 -0.00024 -0.00024 1.63222 A13 2.05871 0.00000 0.00000 0.00001 0.00001 2.05873 A14 2.10176 0.00000 0.00000 -0.00002 -0.00002 2.10174 A15 2.11117 0.00000 0.00000 0.00001 0.00001 2.11118 A16 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A17 2.10673 0.00000 0.00000 0.00004 0.00004 2.10677 A18 2.16630 0.00000 0.00000 -0.00003 -0.00003 2.16628 A19 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A20 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A21 2.15277 0.00000 0.00000 0.00001 0.00001 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.09595 -0.00003 0.00000 -0.00031 -0.00031 2.09564 A29 2.28103 0.00001 0.00000 0.00010 0.00010 2.28113 D1 -3.04096 0.00000 0.00000 0.00003 0.00003 -3.04094 D2 0.49149 0.00000 0.00000 0.00011 0.00011 0.49160 D3 -0.02880 0.00000 0.00000 0.00006 0.00006 -0.02874 D4 -2.77953 0.00000 0.00000 0.00014 0.00014 -2.77938 D5 0.02221 0.00000 0.00000 0.00032 0.00032 0.02254 D6 3.00272 0.00000 0.00000 0.00033 0.00033 3.00306 D7 -2.99141 0.00000 0.00000 0.00029 0.00029 -2.99112 D8 -0.01090 0.00000 0.00000 0.00030 0.00030 -0.01060 D9 -0.47587 0.00000 0.00000 -0.00091 -0.00091 -0.47678 D10 2.65006 0.00000 0.00000 -0.00112 -0.00112 2.64894 D11 3.04069 0.00000 0.00000 -0.00084 -0.00084 3.03985 D12 -0.11656 0.00000 0.00000 -0.00105 -0.00105 -0.11761 D13 2.91663 0.00000 0.00000 -0.00014 -0.00014 2.91649 D14 -0.06297 0.00000 0.00000 -0.00014 -0.00014 -0.06312 D15 -0.53182 0.00000 0.00000 0.00001 0.00001 -0.53181 D16 2.77177 0.00000 0.00000 0.00000 0.00000 2.77177 D17 1.16886 0.00000 0.00000 -0.00018 -0.00018 1.16868 D18 -1.81074 0.00000 0.00000 -0.00019 -0.00019 -1.81093 D19 0.51227 0.00000 0.00000 -0.00081 -0.00081 0.51146 D20 -2.61698 0.00000 0.00000 -0.00113 -0.00113 -2.61811 D21 -2.92483 0.00000 0.00000 -0.00068 -0.00068 -2.92551 D22 0.22910 0.00000 0.00000 -0.00099 -0.00099 0.22811 D23 -1.21197 0.00001 0.00000 -0.00083 -0.00083 -1.21281 D24 1.94196 0.00001 0.00000 -0.00115 -0.00115 1.94081 D25 -1.12067 0.00001 0.00000 0.00045 0.00045 -1.12022 D26 3.03325 0.00001 0.00000 0.00046 0.00046 3.03371 D27 0.97718 0.00001 0.00000 0.00052 0.00052 0.97770 D28 -0.01343 0.00001 0.00000 0.00120 0.00120 -0.01223 D29 -3.13902 0.00000 0.00000 0.00142 0.00142 -3.13760 D30 3.11534 0.00001 0.00000 0.00153 0.00153 3.11688 D31 -0.01025 0.00000 0.00000 0.00175 0.00175 -0.00850 D32 3.12205 0.00000 0.00000 0.00024 0.00024 3.12229 D33 -0.02167 0.00000 0.00000 0.00025 0.00025 -0.02142 D34 -0.00605 0.00000 0.00000 -0.00010 -0.00010 -0.00615 D35 3.13342 0.00000 0.00000 -0.00010 -0.00010 3.13332 D36 -3.13217 0.00000 0.00000 0.00025 0.00025 -3.13192 D37 0.01980 0.00000 0.00000 0.00020 0.00020 0.02000 D38 -0.00753 0.00000 0.00000 0.00003 0.00003 -0.00751 D39 -3.13875 0.00000 0.00000 -0.00002 -0.00002 -3.13878 D40 -1.84464 0.00000 0.00000 -0.00051 -0.00051 -1.84515 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002934 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-2.336832D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451212 -0.171839 0.000030 2 6 0 -0.262863 1.198468 -0.106082 3 6 0 -1.578337 -0.134581 -2.120778 4 6 0 -1.136330 -0.864027 -1.019590 5 1 0 0.027606 -0.735929 0.801000 6 1 0 -1.179365 -1.947601 -1.014413 7 1 0 -1.923486 -0.637681 -3.026100 8 1 0 0.344713 1.731039 0.626234 9 6 0 -1.955158 1.294537 -1.950872 10 6 0 -1.235402 2.013700 -0.866502 11 6 0 -1.450156 3.303796 -0.568484 12 6 0 -2.891575 1.852622 -2.730112 13 1 0 -2.156332 3.930004 -1.092620 14 1 0 -0.925111 3.826073 0.217665 15 1 0 -3.211349 2.881289 -2.633346 16 1 0 -3.403389 1.322519 -3.520545 17 8 0 0.168426 0.283431 -2.793592 18 16 0 1.082045 1.122675 -2.002168 19 8 0 1.480860 2.481278 -2.173928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387254 0.000000 3 C 2.402004 2.750726 0.000000 4 C 1.410013 2.418952 1.392866 0.000000 5 H 1.090421 2.156168 3.387840 2.164649 0.000000 6 H 2.170859 3.400410 2.161079 1.084440 2.494123 7 H 3.397361 3.828266 1.091717 2.167240 4.296872 8 H 2.155590 1.090443 3.837282 3.411245 2.493397 9 C 2.866727 2.505262 1.487696 2.489410 3.953092 10 C 2.478388 1.479417 2.511159 2.883498 3.454882 11 C 3.660756 2.460871 3.774716 4.203895 4.514272 12 C 4.184195 3.771416 2.458629 3.658819 5.262221 13 H 4.574541 3.466954 4.232261 4.901884 5.488744 14 H 4.031779 2.729046 4.645621 4.855147 4.696787 15 H 4.886165 4.232318 3.467697 4.575730 5.947254 16 H 4.831449 4.640781 2.722738 4.021854 5.889371 17 O 2.897507 2.871587 1.917966 2.483170 3.738986 18 S 2.834685 2.325868 2.944892 3.135862 3.524769 19 O 3.936753 2.993687 4.025448 4.401506 4.616554 6 7 8 9 10 6 H 0.000000 7 H 2.513263 0.000000 8 H 4.306614 4.908676 0.000000 9 C 3.462696 2.211466 3.481582 0.000000 10 C 3.964457 3.488143 2.192013 1.486977 0.000000 11 C 5.277248 4.668957 2.668796 2.490612 1.341373 12 C 4.507436 2.688199 4.664055 1.339983 2.498379 13 H 5.958760 4.965512 3.747684 2.778985 2.138098 14 H 5.909143 5.607483 2.483657 3.488871 2.134571 15 H 5.483437 3.767757 4.959185 2.135783 2.789052 16 H 4.681951 2.505389 5.604546 2.135891 3.495975 17 O 3.155871 2.297522 3.717775 2.498424 2.945886 18 S 3.939064 3.630497 2.796830 3.042493 2.730243 19 O 5.294926 4.695070 3.113615 3.642022 3.050586 11 12 13 14 15 11 C 0.000000 12 C 2.975942 0.000000 13 H 1.079602 2.745447 0.000000 14 H 1.080035 4.055969 1.800987 0.000000 15 H 2.746628 1.081561 2.141658 3.774621 0.000000 16 H 4.056506 1.080624 3.774778 5.136522 1.803820 17 O 4.085771 3.439477 4.647074 4.776380 4.265844 18 S 3.636589 4.105165 4.381262 4.032951 4.682343 19 O 3.441634 4.452273 4.061674 3.649231 4.731585 16 17 18 19 16 H 0.000000 17 O 3.790255 0.000000 18 S 4.739676 1.471523 0.000000 19 O 5.197306 2.633818 1.426310 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 0.218093 -1.282135 1.585872 2 6 0 0.270219 0.098094 1.456543 3 6 0 -0.903007 -1.392351 -0.535593 4 6 0 -0.393206 -2.055807 0.577962 5 1 0 0.748766 -1.782497 2.396453 6 1 0 -0.328886 -3.138081 0.601541 7 1 0 -1.194928 -1.942334 -1.432335 8 1 0 0.820707 0.700435 2.179880 9 6 0 -1.419640 -0.004848 -0.390108 10 6 0 -0.776670 0.800182 0.682094 11 6 0 -1.118535 2.067558 0.958082 12 6 0 -2.405118 0.444646 -1.178994 13 1 0 -1.882139 2.611910 0.423172 14 1 0 -0.649261 2.652402 1.735395 15 1 0 -2.825238 1.438127 -1.099817 16 1 0 -2.860442 -0.146749 -1.960453 17 8 0 0.795180 -0.815038 -1.214902 18 16 0 1.619766 0.123696 -0.437588 19 8 0 1.882613 1.511990 -0.632295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954313 1.1016190 0.9365273 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 349.5551103758 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000086 -0.000645 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541654582E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.000009254 -0.000003150 0.000003789 2 6 0.000002961 -0.000005143 -0.000003027 3 6 -0.000006697 0.000007339 -0.000004190 4 6 0.000002975 0.000001714 -0.000000617 5 1 -0.000000522 0.000000632 0.000001678 6 1 0.000001670 -0.000000298 -0.000002623 7 1 0.000000801 0.000000363 0.000001422 8 1 -0.000003044 -0.000000043 0.000003998 9 6 0.000008907 -0.000006168 0.000001974 10 6 -0.000004762 -0.000003187 0.000001695 11 6 0.000004050 0.000002160 -0.000002032 12 6 -0.000003661 -0.000002414 0.000000152 13 1 0.000000581 0.000000662 -0.000000569 14 1 -0.000000244 0.000000038 0.000000389 15 1 0.000000039 0.000000447 -0.000000357 16 1 -0.000000291 0.000000033 -0.000000094 17 8 -0.000010702 -0.000004482 0.000010283 18 16 0.000018014 0.000006051 -0.000008694 19 8 -0.000000822 0.000005447 -0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018014 RMS 0.000004673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056035 RMS 0.000007573 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 1 2 3 4 5 6 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06747 0.00138 0.00986 0.01158 0.01208 Eigenvalues --- 0.01696 0.01825 0.01915 0.02041 0.02112 Eigenvalues --- 0.02596 0.02907 0.03922 0.04423 0.04548 Eigenvalues --- 0.05415 0.06864 0.07799 0.08486 0.08567 Eigenvalues --- 0.08603 0.10156 0.10487 0.10693 0.10807 Eigenvalues --- 0.10924 0.13596 0.14666 0.14949 0.15653 Eigenvalues --- 0.17973 0.20732 0.26033 0.26375 0.26849 Eigenvalues --- 0.26895 0.27277 0.27931 0.27993 0.28044 Eigenvalues --- 0.30770 0.37032 0.37470 0.39510 0.46041 Eigenvalues --- 0.50348 0.58981 0.61338 0.73888 0.75581 Eigenvalues --- 0.77515 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D2 D4 1 -0.76632 0.19623 -0.18864 0.18534 0.17302 D15 D16 D19 R2 D10 1 -0.16932 -0.16791 0.15197 -0.15087 -0.15013 RFO step: Lambda0=8.274103347D-10 Lambda=-3.21621536D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057694 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00000 0.00000 -0.00001 -0.00001 2.62152 R2 2.66454 -0.00001 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R6 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R7 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R8 2.81134 -0.00001 0.00000 -0.00001 -0.00001 2.81133 R9 3.62443 0.00001 0.00000 -0.00019 -0.00019 3.62424 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69533 0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A3 2.08355 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10216 0.00000 0.00000 -0.00004 -0.00004 2.10212 A5 2.08792 0.00000 0.00000 0.00007 0.00007 2.08798 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.11133 0.00000 0.00000 0.00002 0.00002 2.11135 A8 2.08652 0.00000 0.00000 -0.00006 -0.00006 2.08647 A9 1.67344 0.00002 0.00000 -0.00005 -0.00005 1.67339 A10 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A11 1.66842 -0.00001 0.00000 -0.00002 -0.00002 1.66840 A12 1.63222 -0.00001 0.00000 0.00015 0.00015 1.63237 A13 2.05873 0.00001 0.00000 -0.00001 -0.00001 2.05872 A14 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A15 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A16 2.01007 0.00000 0.00000 0.00001 0.00001 2.01007 A17 2.10677 0.00000 0.00000 -0.00003 -0.00003 2.10674 A18 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A19 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A20 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15277 0.00000 0.00000 -0.00001 -0.00001 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09564 0.00006 0.00000 0.00018 0.00018 2.09582 A29 2.28113 -0.00001 0.00000 -0.00004 -0.00004 2.28109 D1 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D2 0.49160 0.00000 0.00000 -0.00005 -0.00005 0.49155 D3 -0.02874 0.00000 0.00000 -0.00002 -0.00002 -0.02876 D4 -2.77938 0.00000 0.00000 -0.00006 -0.00006 -2.77945 D5 0.02254 -0.00001 0.00000 -0.00021 -0.00021 0.02233 D6 3.00306 0.00000 0.00000 -0.00023 -0.00023 3.00283 D7 -2.99112 0.00000 0.00000 -0.00020 -0.00020 -2.99132 D8 -0.01060 0.00000 0.00000 -0.00022 -0.00022 -0.01081 D9 -0.47678 0.00000 0.00000 0.00055 0.00055 -0.47623 D10 2.64894 0.00000 0.00000 0.00073 0.00073 2.64967 D11 3.03985 0.00000 0.00000 0.00052 0.00052 3.04037 D12 -0.11761 0.00000 0.00000 0.00069 0.00069 -0.11692 D13 2.91649 0.00000 0.00000 0.00009 0.00009 2.91658 D14 -0.06312 0.00000 0.00000 0.00010 0.00010 -0.06302 D15 -0.53181 0.00000 0.00000 0.00000 0.00000 -0.53181 D16 2.77177 0.00000 0.00000 0.00002 0.00002 2.77178 D17 1.16868 0.00001 0.00000 0.00014 0.00014 1.16882 D18 -1.81093 0.00000 0.00000 0.00015 0.00015 -1.81078 D19 0.51146 0.00000 0.00000 0.00050 0.00050 0.51196 D20 -2.61811 0.00000 0.00000 0.00062 0.00062 -2.61748 D21 -2.92551 0.00000 0.00000 0.00042 0.00042 -2.92509 D22 0.22811 0.00000 0.00000 0.00054 0.00054 0.22865 D23 -1.21281 -0.00001 0.00000 0.00048 0.00048 -1.21233 D24 1.94081 -0.00001 0.00000 0.00061 0.00061 1.94142 D25 -1.12022 -0.00001 0.00000 -0.00017 -0.00017 -1.12038 D26 3.03371 -0.00001 0.00000 -0.00017 -0.00017 3.03354 D27 0.97770 -0.00001 0.00000 -0.00021 -0.00021 0.97749 D28 -0.01223 -0.00001 0.00000 -0.00074 -0.00074 -0.01296 D29 -3.13760 0.00000 0.00000 -0.00092 -0.00092 -3.13852 D30 3.11688 -0.00001 0.00000 -0.00087 -0.00087 3.11601 D31 -0.00850 -0.00001 0.00000 -0.00105 -0.00105 -0.00955 D32 3.12229 0.00000 0.00000 -0.00011 -0.00011 3.12218 D33 -0.02142 0.00000 0.00000 -0.00010 -0.00010 -0.02152 D34 -0.00615 0.00000 0.00000 0.00003 0.00003 -0.00613 D35 3.13332 0.00000 0.00000 0.00003 0.00003 3.13336 D36 -3.13192 0.00000 0.00000 -0.00017 -0.00017 -3.13209 D37 0.02000 0.00000 0.00000 -0.00016 -0.00016 0.01984 D38 -0.00751 0.00000 0.00000 0.00002 0.00002 -0.00749 D39 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D40 -1.84515 0.00000 0.00000 0.00020 0.00020 -1.84495 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001734 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-1.566737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,17) 1.918 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,12) 1.34 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7074 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5015 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3789 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.445 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6289 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2532 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9705 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.549 -DE/DX = 0.0 ! ! A9 A(4,3,17) 95.8811 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2142 -DE/DX = 0.0 ! ! A11 A(7,3,17) 95.5933 -DE/DX = 0.0 ! ! A12 A(9,3,17) 93.5192 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9565 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4208 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9617 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.1684 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.7091 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.1186 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2469 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.4016 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3449 -DE/DX = 0.0 ! ! A22 A(10,11,13) 123.6916 -DE/DX = 0.0 ! ! A23 A(10,11,14) 123.2968 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0093 -DE/DX = 0.0 ! ! A25 A(9,12,15) 123.4154 -DE/DX = 0.0 ! ! A26 A(9,12,16) 123.5072 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0773 -DE/DX = 0.0 ! ! A28 A(3,17,18) 120.0713 -DE/DX = 0.0001 ! ! A29 A(17,18,19) 130.6991 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2329 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1668 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6467 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.247 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2913 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0626 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3786 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6073 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.3175 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 151.7731 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1706 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -6.7388 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1026 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6164 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.4705 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.8105 -DE/DX = 0.0 ! ! D17 D(17,3,4,1) 66.9602 -DE/DX = 0.0 ! ! D18 D(17,3,4,6) -103.7588 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.3046 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -150.0064 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.6194 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 13.0696 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) -69.4887 -DE/DX = 0.0 ! ! D24 D(17,3,9,12) 111.2003 -DE/DX = 0.0 ! ! D25 D(4,3,17,18) -64.1837 -DE/DX = 0.0 ! ! D26 D(7,3,17,18) 173.8188 -DE/DX = 0.0 ! ! D27 D(9,3,17,18) 56.0181 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.7006 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) -179.7714 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 178.5839 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -0.487 -DE/DX = 0.0 ! ! D32 D(3,9,12,15) 178.8942 -DE/DX = 0.0 ! ! D33 D(3,9,12,16) -1.227 -DE/DX = 0.0 ! ! D34 D(10,9,12,15) -0.3526 -DE/DX = 0.0 ! ! D35 D(10,9,12,16) 179.5262 -DE/DX = 0.0 ! ! D36 D(2,10,11,13) -179.4456 -DE/DX = 0.0 ! ! D37 D(2,10,11,14) 1.1459 -DE/DX = 0.0 ! ! D38 D(9,10,11,13) -0.4302 -DE/DX = 0.0 ! ! D39 D(9,10,11,14) -179.8387 -DE/DX = 0.0 ! ! D40 D(3,17,18,19) -105.7191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451212 -0.171839 0.000030 2 6 0 -0.262863 1.198468 -0.106082 3 6 0 -1.578337 -0.134581 -2.120778 4 6 0 -1.136330 -0.864027 -1.019590 5 1 0 0.027606 -0.735929 0.801000 6 1 0 -1.179365 -1.947601 -1.014413 7 1 0 -1.923486 -0.637681 -3.026100 8 1 0 0.344713 1.731039 0.626234 9 6 0 -1.955158 1.294537 -1.950872 10 6 0 -1.235402 2.013700 -0.866502 11 6 0 -1.450156 3.303796 -0.568484 12 6 0 -2.891575 1.852622 -2.730112 13 1 0 -2.156332 3.930004 -1.092620 14 1 0 -0.925111 3.826073 0.217665 15 1 0 -3.211349 2.881289 -2.633346 16 1 0 -3.403389 1.322519 -3.520545 17 8 0 0.168426 0.283431 -2.793592 18 16 0 1.082045 1.122675 -2.002168 19 8 0 1.480860 2.481278 -2.173928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387254 0.000000 3 C 2.402004 2.750726 0.000000 4 C 1.410013 2.418952 1.392866 0.000000 5 H 1.090421 2.156168 3.387840 2.164649 0.000000 6 H 2.170859 3.400410 2.161079 1.084440 2.494123 7 H 3.397361 3.828266 1.091717 2.167240 4.296872 8 H 2.155590 1.090443 3.837282 3.411245 2.493397 9 C 2.866727 2.505262 1.487696 2.489410 3.953092 10 C 2.478388 1.479417 2.511159 2.883498 3.454882 11 C 3.660756 2.460871 3.774716 4.203895 4.514272 12 C 4.184195 3.771416 2.458629 3.658819 5.262221 13 H 4.574541 3.466954 4.232261 4.901884 5.488744 14 H 4.031779 2.729046 4.645621 4.855147 4.696787 15 H 4.886165 4.232318 3.467697 4.575730 5.947254 16 H 4.831449 4.640781 2.722738 4.021854 5.889371 17 O 2.897507 2.871587 1.917966 2.483170 3.738986 18 S 2.834685 2.325868 2.944892 3.135862 3.524769 19 O 3.936753 2.993687 4.025448 4.401506 4.616554 6 7 8 9 10 6 H 0.000000 7 H 2.513263 0.000000 8 H 4.306614 4.908676 0.000000 9 C 3.462696 2.211466 3.481582 0.000000 10 C 3.964457 3.488143 2.192013 1.486977 0.000000 11 C 5.277248 4.668957 2.668796 2.490612 1.341373 12 C 4.507436 2.688199 4.664055 1.339983 2.498379 13 H 5.958760 4.965512 3.747684 2.778985 2.138098 14 H 5.909143 5.607483 2.483657 3.488871 2.134571 15 H 5.483437 3.767757 4.959185 2.135783 2.789052 16 H 4.681951 2.505389 5.604546 2.135891 3.495975 17 O 3.155871 2.297522 3.717775 2.498424 2.945886 18 S 3.939064 3.630497 2.796830 3.042493 2.730243 19 O 5.294926 4.695070 3.113615 3.642022 3.050586 11 12 13 14 15 11 C 0.000000 12 C 2.975942 0.000000 13 H 1.079602 2.745447 0.000000 14 H 1.080035 4.055969 1.800987 0.000000 15 H 2.746628 1.081561 2.141658 3.774621 0.000000 16 H 4.056506 1.080624 3.774778 5.136522 1.803820 17 O 4.085771 3.439477 4.647074 4.776380 4.265844 18 S 3.636589 4.105165 4.381262 4.032951 4.682343 19 O 3.441634 4.452273 4.061674 3.649231 4.731585 16 17 18 19 16 H 0.000000 17 O 3.790255 0.000000 18 S 4.739676 1.471523 0.000000 19 O 5.197306 2.633818 1.426310 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 0.218093 -1.282135 1.585872 2 6 0 0.270219 0.098094 1.456543 3 6 0 -0.903007 -1.392351 -0.535593 4 6 0 -0.393206 -2.055807 0.577962 5 1 0 0.748766 -1.782497 2.396453 6 1 0 -0.328886 -3.138081 0.601541 7 1 0 -1.194928 -1.942334 -1.432335 8 1 0 0.820707 0.700435 2.179880 9 6 0 -1.419640 -0.004848 -0.390108 10 6 0 -0.776670 0.800182 0.682094 11 6 0 -1.118535 2.067558 0.958082 12 6 0 -2.405118 0.444646 -1.178994 13 1 0 -1.882139 2.611910 0.423172 14 1 0 -0.649261 2.652402 1.735395 15 1 0 -2.825238 1.438127 -1.099817 16 1 0 -2.860442 -0.146749 -1.960453 17 8 0 0.795180 -0.815038 -1.214902 18 16 0 1.619766 0.123696 -0.437588 19 8 0 1.882613 1.511990 -0.632295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954313 1.1016190 0.9365273 ********************************************************************** 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 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58672 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42617 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27506 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005674 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877261 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339790 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863388 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833272 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856824 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832223 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358023 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.319848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843401 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610848 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830053 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612437 Mulliken charges: 1 1 C -0.005674 2 C -0.345781 3 C 0.122739 4 C -0.339790 5 H 0.136612 6 H 0.166728 7 H 0.143176 8 H 0.167777 9 C -0.021867 10 C 0.069598 11 C -0.358023 12 C -0.319848 13 H 0.158951 14 H 0.161016 15 H 0.161126 16 H 0.156599 17 O -0.610848 18 S 1.169947 19 O -0.612437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130939 2 C -0.178005 3 C 0.265915 4 C -0.173063 9 C -0.021867 10 C 0.069598 11 C -0.038056 12 C -0.002124 17 O -0.610848 18 S 1.169947 19 O -0.612437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -1.0781 Z= 1.4850 Tot= 1.9355 N-N= 3.495551103758D+02 E-N=-6.274439593104D+02 KE=-3.453927141090D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|MN915|17-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.4512123004,-0.1718385124,0.0 000299142|C,-0.2628627136,1.1984679177,-0.1060818851|C,-1.5783366391,- 0.1345806937,-2.1207781086|C,-1.1363304193,-0.8640270765,-1.0195901051 |H,0.027605866,-0.7359292102,0.8010002421|H,-1.1793649254,-1.947600536 ,-1.0144125816|H,-1.9234862217,-0.6376809823,-3.0260998475|H,0.3447131 459,1.7310385213,0.6262341195|C,-1.955157524,1.2945365424,-1.950871565 1|C,-1.2354024153,2.0136996881,-0.8665017196|C,-1.4501561551,3.3037961 767,-0.5684836871|C,-2.8915748391,1.8526223467,-2.7301123992|H,-2.1563 317466,3.9300040024,-1.0926203143|H,-0.9251107337,3.8260729076,0.21766 51711|H,-3.2113487258,2.8812891217,-2.6333457518|H,-3.4033890798,1.322 518823,-3.520544985|O,0.1684264282,0.283430794,-2.7935917838|S,1.08204 48646,1.1226745739,-2.0021676591|O,1.4808600642,2.4812784355,-2.173928 0538||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.340e-009| RMSF=4.673e-006|Dipole=-0.2827369,-0.4079924,0.5774702|PG=C01 [X(C8H8O 2S1)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 8 minutes 32.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 14:42:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4512123004,-0.1718385124,0.0000299142 C,0,-0.2628627136,1.1984679177,-0.1060818851 C,0,-1.5783366391,-0.1345806937,-2.1207781086 C,0,-1.1363304193,-0.8640270765,-1.0195901051 H,0,0.027605866,-0.7359292102,0.8010002421 H,0,-1.1793649254,-1.947600536,-1.0144125816 H,0,-1.9234862217,-0.6376809823,-3.0260998475 H,0,0.3447131459,1.7310385213,0.6262341195 C,0,-1.955157524,1.2945365424,-1.9508715651 C,0,-1.2354024153,2.0136996881,-0.8665017196 C,0,-1.4501561551,3.3037961767,-0.5684836871 C,0,-2.8915748391,1.8526223467,-2.7301123992 H,0,-2.1563317466,3.9300040024,-1.0926203143 H,0,-0.9251107337,3.8260729076,0.2176651711 H,0,-3.2113487258,2.8812891217,-2.6333457518 H,0,-3.4033890798,1.322518823,-3.520544985 O,0,0.1684264282,0.283430794,-2.7935917838 S,0,1.0820448646,1.1226745739,-2.0021676591 O,0,1.4808600642,2.4812784355,-2.1739280538 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.918 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7074 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5015 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3789 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.445 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.6289 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.2532 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9705 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.549 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 95.8811 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.2142 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 95.5933 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 93.5192 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9565 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4208 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9617 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.1684 calculate D2E/DX2 analytically ! ! A17 A(3,9,12) 120.7091 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 124.1186 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2469 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 121.4016 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 123.3449 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 123.6916 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 123.2968 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0093 calculate D2E/DX2 analytically ! ! A25 A(9,12,15) 123.4154 calculate D2E/DX2 analytically ! ! A26 A(9,12,16) 123.5072 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0773 calculate D2E/DX2 analytically ! ! A28 A(3,17,18) 120.0713 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6991 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.2329 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 28.1668 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.6467 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -159.247 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.2913 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.0626 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.3786 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.6073 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -27.3175 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 151.7731 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 174.1706 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,11) -6.7388 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.1026 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.6164 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -30.4705 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 158.8105 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,1) 66.9602 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,6) -103.7588 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 29.3046 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,12) -150.0064 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -167.6194 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,12) 13.0696 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,10) -69.4887 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,12) 111.2003 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,18) -64.1837 calculate D2E/DX2 analytically ! ! D26 D(7,3,17,18) 173.8188 calculate D2E/DX2 analytically ! ! D27 D(9,3,17,18) 56.0181 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -0.7006 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,11) -179.7714 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,2) 178.5839 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,11) -0.487 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,15) 178.8942 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,16) -1.227 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,15) -0.3526 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,16) 179.5262 calculate D2E/DX2 analytically ! ! D36 D(2,10,11,13) -179.4456 calculate D2E/DX2 analytically ! ! D37 D(2,10,11,14) 1.1459 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,13) -0.4302 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,14) -179.8387 calculate D2E/DX2 analytically ! ! D40 D(3,17,18,19) -105.7191 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451212 -0.171839 0.000030 2 6 0 -0.262863 1.198468 -0.106082 3 6 0 -1.578337 -0.134581 -2.120778 4 6 0 -1.136330 -0.864027 -1.019590 5 1 0 0.027606 -0.735929 0.801000 6 1 0 -1.179365 -1.947601 -1.014413 7 1 0 -1.923486 -0.637681 -3.026100 8 1 0 0.344713 1.731039 0.626234 9 6 0 -1.955158 1.294537 -1.950872 10 6 0 -1.235402 2.013700 -0.866502 11 6 0 -1.450156 3.303796 -0.568484 12 6 0 -2.891575 1.852622 -2.730112 13 1 0 -2.156332 3.930004 -1.092620 14 1 0 -0.925111 3.826073 0.217665 15 1 0 -3.211349 2.881289 -2.633346 16 1 0 -3.403389 1.322519 -3.520545 17 8 0 0.168426 0.283431 -2.793592 18 16 0 1.082045 1.122675 -2.002168 19 8 0 1.480860 2.481278 -2.173928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387254 0.000000 3 C 2.402004 2.750726 0.000000 4 C 1.410013 2.418952 1.392866 0.000000 5 H 1.090421 2.156168 3.387840 2.164649 0.000000 6 H 2.170859 3.400410 2.161079 1.084440 2.494123 7 H 3.397361 3.828266 1.091717 2.167240 4.296872 8 H 2.155590 1.090443 3.837282 3.411245 2.493397 9 C 2.866727 2.505262 1.487696 2.489410 3.953092 10 C 2.478388 1.479417 2.511159 2.883498 3.454882 11 C 3.660756 2.460871 3.774716 4.203895 4.514272 12 C 4.184195 3.771416 2.458629 3.658819 5.262221 13 H 4.574541 3.466954 4.232261 4.901884 5.488744 14 H 4.031779 2.729046 4.645621 4.855147 4.696787 15 H 4.886165 4.232318 3.467697 4.575730 5.947254 16 H 4.831449 4.640781 2.722738 4.021854 5.889371 17 O 2.897507 2.871587 1.917966 2.483170 3.738986 18 S 2.834685 2.325868 2.944892 3.135862 3.524769 19 O 3.936753 2.993687 4.025448 4.401506 4.616554 6 7 8 9 10 6 H 0.000000 7 H 2.513263 0.000000 8 H 4.306614 4.908676 0.000000 9 C 3.462696 2.211466 3.481582 0.000000 10 C 3.964457 3.488143 2.192013 1.486977 0.000000 11 C 5.277248 4.668957 2.668796 2.490612 1.341373 12 C 4.507436 2.688199 4.664055 1.339983 2.498379 13 H 5.958760 4.965512 3.747684 2.778985 2.138098 14 H 5.909143 5.607483 2.483657 3.488871 2.134571 15 H 5.483437 3.767757 4.959185 2.135783 2.789052 16 H 4.681951 2.505389 5.604546 2.135891 3.495975 17 O 3.155871 2.297522 3.717775 2.498424 2.945886 18 S 3.939064 3.630497 2.796830 3.042493 2.730243 19 O 5.294926 4.695070 3.113615 3.642022 3.050586 11 12 13 14 15 11 C 0.000000 12 C 2.975942 0.000000 13 H 1.079602 2.745447 0.000000 14 H 1.080035 4.055969 1.800987 0.000000 15 H 2.746628 1.081561 2.141658 3.774621 0.000000 16 H 4.056506 1.080624 3.774778 5.136522 1.803820 17 O 4.085771 3.439477 4.647074 4.776380 4.265844 18 S 3.636589 4.105165 4.381262 4.032951 4.682343 19 O 3.441634 4.452273 4.061674 3.649231 4.731585 16 17 18 19 16 H 0.000000 17 O 3.790255 0.000000 18 S 4.739676 1.471523 0.000000 19 O 5.197306 2.633818 1.426310 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 0.218093 -1.282135 1.585872 2 6 0 0.270219 0.098094 1.456543 3 6 0 -0.903007 -1.392351 -0.535593 4 6 0 -0.393206 -2.055807 0.577962 5 1 0 0.748766 -1.782497 2.396453 6 1 0 -0.328886 -3.138081 0.601541 7 1 0 -1.194928 -1.942334 -1.432335 8 1 0 0.820707 0.700435 2.179880 9 6 0 -1.419640 -0.004848 -0.390108 10 6 0 -0.776670 0.800182 0.682094 11 6 0 -1.118535 2.067558 0.958082 12 6 0 -2.405118 0.444646 -1.178994 13 1 0 -1.882139 2.611910 0.423172 14 1 0 -0.649261 2.652402 1.735395 15 1 0 -2.825238 1.438127 -1.099817 16 1 0 -2.860442 -0.146749 -1.960453 17 8 0 0.795180 -0.815038 -1.214902 18 16 0 1.619766 0.123696 -0.437588 19 8 0 1.882613 1.511990 -0.632295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954313 1.1016190 0.9365273 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 349.5551103758 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:\Labs\Year 3\Computational\Exercises\3\Extension\TS_exo_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541654764E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-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=9.82D-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=4.57D-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=6.44D-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=6.26D-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 105.38 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 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58672 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42617 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27506 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005674 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877261 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339790 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863388 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833272 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856824 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832223 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358023 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.319848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843401 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610848 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830053 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612437 Mulliken charges: 1 1 C -0.005674 2 C -0.345781 3 C 0.122739 4 C -0.339790 5 H 0.136612 6 H 0.166728 7 H 0.143176 8 H 0.167777 9 C -0.021867 10 C 0.069598 11 C -0.358023 12 C -0.319848 13 H 0.158951 14 H 0.161016 15 H 0.161126 16 H 0.156599 17 O -0.610848 18 S 1.169947 19 O -0.612437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130939 2 C -0.178005 3 C 0.265915 4 C -0.173063 9 C -0.021867 10 C 0.069598 11 C -0.038056 12 C -0.002124 17 O -0.610848 18 S 1.169947 19 O -0.612437 APT charges: 1 1 C 0.315962 2 C -0.604713 3 C 0.317541 4 C -0.749232 5 H 0.156108 6 H 0.217136 7 H 0.142620 8 H 0.180125 9 C -0.021345 10 C 0.124545 11 C -0.441904 12 C -0.384169 13 H 0.158400 14 H 0.213623 15 H 0.162699 16 H 0.211955 17 O -0.518494 18 S 1.197210 19 O -0.678061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472069 2 C -0.424589 3 C 0.460161 4 C -0.532096 9 C -0.021345 10 C 0.124545 11 C -0.069881 12 C -0.009515 17 O -0.518494 18 S 1.197210 19 O -0.678061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -1.0781 Z= 1.4850 Tot= 1.9355 N-N= 3.495551103758D+02 E-N=-6.274439593106D+02 KE=-3.453927141143D+01 Exact polarizability: 93.829 11.175 130.087 19.071 6.239 92.228 Approx polarizability: 69.724 17.877 123.312 17.776 5.521 75.234 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 --- -482.8385 -1.5143 -1.3814 -0.0378 0.0548 0.4186 Low frequencies --- 2.0885 53.3750 97.5706 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8992760 14.0392870 46.6108896 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 -- -482.8385 53.3750 97.5706 Red. masses -- 9.3134 4.0844 6.4762 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8377 0.2383 1.9931 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 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 3 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 4 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 5 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 6 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 7 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 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 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 13 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 14 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 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 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 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 -- 146.6931 181.2748 222.1871 Red. masses -- 6.8160 10.3178 5.5491 Frc consts -- 0.0864 0.1998 0.1614 IR Inten -- 5.2209 0.3203 14.8918 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 0.06 -0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 4 6 0.08 -0.05 0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 5 1 0.18 0.04 0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 6 1 0.10 -0.04 0.13 0.04 0.12 0.03 0.38 0.06 -0.21 7 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 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 6 0.14 0.02 -0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 6 0.20 0.00 -0.17 -0.11 0.03 0.06 0.06 0.00 0.04 13 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 14 1 0.21 0.07 -0.21 -0.11 0.05 0.02 -0.15 0.11 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 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 18 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 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 -- 252.8587 296.5349 327.8743 Red. masses -- 4.6267 11.4244 3.0687 Frc consts -- 0.1743 0.5919 0.1944 IR Inten -- 13.9097 40.6051 16.2205 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 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 5 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 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 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 12 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 13 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.19 0.28 0.37 14 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 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 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 18 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 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 -- 335.0174 401.4594 427.4340 Red. masses -- 7.2889 2.5834 3.0210 Frc consts -- 0.4820 0.2453 0.3252 IR Inten -- 72.1340 0.0318 2.6825 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 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 3 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 4 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 5 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 6 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 7 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 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 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 12 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 13 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 14 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 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 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 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 -- 455.3232 490.9903 550.0909 Red. masses -- 2.7433 3.6158 3.3718 Frc consts -- 0.3351 0.5136 0.6012 IR Inten -- 7.1881 3.2497 3.2749 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 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 5 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 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 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 12 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 13 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 14 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 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 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 18 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 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 -- 596.8350 603.7254 720.9646 Red. masses -- 1.1843 1.4060 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4643 5.3210 5.6000 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 0.06 0.02 -0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 3 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 4 6 0.02 0.02 -0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 5 1 -0.11 0.02 0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 6 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 7 1 -0.09 -0.02 0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 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 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 12 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 13 1 0.43 0.19 -0.42 -0.22 -0.07 0.19 -0.03 0.02 0.03 14 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 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 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 779.3187 823.6059 840.7391 Red. masses -- 1.4029 5.1098 2.8441 Frc consts -- 0.5020 2.0422 1.1845 IR Inten -- 112.2358 0.7709 1.6227 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 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 6 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 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 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 13 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 14 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 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 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 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 -- 856.1240 916.8362 947.1496 Red. masses -- 2.6353 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6239 2.7889 7.9072 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 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 4 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 5 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 6 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -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 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 12 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 13 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 14 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 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 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 18 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 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 -- 949.8944 980.5323 989.3677 Red. masses -- 1.5538 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4773 2.6717 47.8292 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 0.09 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 6 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 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 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 13 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 14 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 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 0.04 -0.03 0.00 -0.11 0.08 -0.01 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 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 -- 1028.5610 1039.6152 1138.6174 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0521 102.9294 7.8788 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 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 6 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 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 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 12 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 13 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 14 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 -- 1146.1809 1168.0701 1182.6643 Red. masses -- 1.4809 9.6191 1.0941 Frc consts -- 1.1463 7.7326 0.9017 IR Inten -- 31.9681 180.9372 7.8202 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 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 4 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 5 1 0.14 0.45 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 6 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 0.24 -0.09 -0.03 0.07 -0.20 0.07 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 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 12 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 13 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 14 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 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 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 18 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 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 -- 1243.9447 1305.8603 1328.8515 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6716 15.7618 19.1429 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 0.03 0.01 0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 3 6 0.01 0.02 0.04 -0.02 0.09 0.00 0.01 0.01 0.04 4 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 5 1 0.02 0.04 0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 6 1 -0.02 0.02 -0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 7 1 -0.25 0.55 -0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 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 -0.05 -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 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 12 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 13 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 0.10 0.41 0.31 14 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1344.5193 1371.1256 1433.9639 Red. masses -- 1.3758 2.4255 4.2645 Frc consts -- 1.4653 2.6866 5.1665 IR Inten -- 4.7557 26.3523 10.1507 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 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 6 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 7 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 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 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 13 1 0.09 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 14 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 1491.2133 1600.3681 1761.1774 Red. masses -- 9.7045 8.6313 9.9172 Frc consts -- 12.7146 13.0247 18.1237 IR Inten -- 233.3349 50.8422 3.2466 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 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 0.00 -0.02 -0.01 4 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 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 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 12 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 13 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 14 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 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 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1767.6353 2723.0406 2728.1419 Red. masses -- 9.8018 1.0945 1.0950 Frc consts -- 18.0444 4.7818 4.8015 IR Inten -- 3.6854 37.0235 40.8644 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 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 6 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 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 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 13 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 14 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2736.1126 2743.3523 2753.0314 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.2014 23.7629 127.2395 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 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 6 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.49 0.79 0.03 0.05 0.09 -0.01 -0.02 -0.03 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 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 14 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2771.0398 2779.5104 2788.2654 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.4013 220.4968 122.7695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 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 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 12 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 13 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 0.43 -0.30 0.30 14 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1393.158571638.262571927.05667 X 0.99024 -0.11598 0.07726 Y 0.11446 0.99314 0.02388 Z -0.07950 -0.01480 0.99672 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): 1.29543 1.10162 0.93653 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36998 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.79 140.38 211.06 260.81 319.68 (Kelvin) 363.81 426.65 471.74 482.01 577.61 614.98 655.11 706.42 791.46 858.71 868.63 1037.31 1121.26 1184.98 1209.63 1231.77 1319.12 1362.74 1366.68 1410.77 1423.48 1479.87 1495.77 1638.21 1649.10 1680.59 1701.59 1789.76 1878.84 1911.92 1934.46 1972.74 2063.15 2145.52 2302.57 2533.94 2543.23 3917.84 3925.18 3936.65 3947.07 3960.99 3986.90 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= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 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 1.411 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 0.115999D-43 -43.935544 -101.165329 Total V=0 0.276693D+17 16.441998 37.859100 Vib (Bot) 0.180491D-57 -57.743544 -132.959423 Vib (Bot) 1 0.387172D+01 0.587904 1.353700 Vib (Bot) 2 0.210435D+01 0.323119 0.744008 Vib (Bot) 3 0.138357D+01 0.141002 0.324669 Vib (Bot) 4 0.110750D+01 0.044344 0.102107 Vib (Bot) 5 0.889438D+00 -0.050884 -0.117166 Vib (Bot) 6 0.770811D+00 -0.113052 -0.260313 Vib (Bot) 7 0.642575D+00 -0.192076 -0.442271 Vib (Bot) 8 0.570615D+00 -0.243657 -0.561041 Vib (Bot) 9 0.555991D+00 -0.254932 -0.587003 Vib (Bot) 10 0.443496D+00 -0.353110 -0.813065 Vib (Bot) 11 0.408454D+00 -0.388857 -0.895377 Vib (Bot) 12 0.374996D+00 -0.425973 -0.980840 Vib (Bot) 13 0.337405D+00 -0.471848 -1.086471 Vib (Bot) 14 0.285260D+00 -0.544759 -1.254355 Vib (Bot) 15 0.251000D+00 -0.600326 -1.382302 Vib (Bot) 16 0.246382D+00 -0.608390 -1.400870 Vib (V=0) 0.430525D+03 2.633998 6.065005 Vib (V=0) 1 0.440388D+01 0.643835 1.482485 Vib (V=0) 2 0.266294D+01 0.425361 0.979430 Vib (V=0) 3 0.197115D+01 0.294719 0.678615 Vib (V=0) 4 0.171514D+01 0.234299 0.539493 Vib (V=0) 5 0.152034D+01 0.181942 0.418936 Vib (V=0) 6 0.141878D+01 0.151914 0.349794 Vib (V=0) 7 0.131419D+01 0.118658 0.273219 Vib (V=0) 8 0.125868D+01 0.099917 0.230067 Vib (V=0) 9 0.124775D+01 0.096127 0.221340 Vib (V=0) 10 0.116835D+01 0.067572 0.155591 Vib (V=0) 11 0.114563D+01 0.059043 0.135952 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110319D+01 0.042652 0.098209 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105946D+01 0.025087 0.057764 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750733D+06 5.875486 13.528806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009261 -0.000003165 0.000003782 2 6 0.000002967 -0.000005133 -0.000003037 3 6 -0.000006690 0.000007348 -0.000004201 4 6 0.000002984 0.000001714 -0.000000601 5 1 -0.000000522 0.000000632 0.000001678 6 1 0.000001669 -0.000000299 -0.000002623 7 1 0.000000801 0.000000363 0.000001422 8 1 -0.000003044 -0.000000043 0.000003998 9 6 0.000008910 -0.000006168 0.000001972 10 6 -0.000004766 -0.000003189 0.000001701 11 6 0.000004051 0.000002162 -0.000002034 12 6 -0.000003663 -0.000002415 0.000000153 13 1 0.000000582 0.000000662 -0.000000569 14 1 -0.000000246 0.000000038 0.000000390 15 1 0.000000039 0.000000447 -0.000000357 16 1 -0.000000290 0.000000033 -0.000000095 17 8 -0.000010714 -0.000004487 0.000010283 18 16 0.000018014 0.000006052 -0.000008685 19 8 -0.000000822 0.000005448 -0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018014 RMS 0.000004674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056017 RMS 0.000007571 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 --- -0.07492 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08497 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18494 0.22382 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27600 0.27924 0.28068 Eigenvalues --- 0.28524 0.36631 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53858 0.62498 0.75612 0.76647 Eigenvalues --- 0.81703 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D2 R2 1 -0.76468 0.23247 -0.18911 0.18351 -0.16934 D4 R6 R1 D15 D10 1 0.16463 0.16222 0.15554 -0.15016 -0.14114 Angle between quadratic step and forces= 80.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056380 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00000 0.00000 -0.00001 -0.00001 2.62153 R2 2.66454 -0.00001 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R6 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R7 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R8 2.81134 -0.00001 0.00000 -0.00001 -0.00001 2.81132 R9 3.62443 0.00001 0.00000 -0.00018 -0.00018 3.62425 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69533 0.00001 0.00000 0.00001 0.00001 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A3 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A4 2.10216 0.00000 0.00000 -0.00004 -0.00004 2.10212 A5 2.08792 0.00000 0.00000 0.00006 0.00006 2.08798 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A8 2.08652 0.00000 0.00000 -0.00006 -0.00006 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 1.66842 -0.00001 0.00000 -0.00001 -0.00001 1.66841 A12 1.63222 -0.00001 0.00000 0.00014 0.00014 1.63236 A13 2.05873 0.00001 0.00000 -0.00001 -0.00001 2.05872 A14 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A15 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A16 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A17 2.10677 0.00000 0.00000 -0.00003 -0.00003 2.10675 A18 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A19 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A20 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09564 0.00006 0.00000 0.00019 0.00019 2.09583 A29 2.28113 -0.00001 0.00000 -0.00005 -0.00005 2.28108 D1 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D2 0.49160 0.00000 0.00000 -0.00004 -0.00004 0.49156 D3 -0.02874 0.00000 0.00000 -0.00003 -0.00003 -0.02877 D4 -2.77938 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D5 0.02254 -0.00001 0.00000 -0.00021 -0.00021 0.02233 D6 3.00306 0.00000 0.00000 -0.00022 -0.00022 3.00284 D7 -2.99112 0.00000 0.00000 -0.00019 -0.00019 -2.99131 D8 -0.01060 0.00000 0.00000 -0.00020 -0.00020 -0.01080 D9 -0.47678 0.00000 0.00000 0.00053 0.00053 -0.47625 D10 2.64894 0.00000 0.00000 0.00069 0.00069 2.64963 D11 3.03985 0.00000 0.00000 0.00050 0.00050 3.04035 D12 -0.11761 0.00000 0.00000 0.00066 0.00066 -0.11695 D13 2.91649 0.00000 0.00000 0.00008 0.00008 2.91657 D14 -0.06312 0.00000 0.00000 0.00009 0.00009 -0.06303 D15 -0.53181 0.00000 0.00000 0.00000 0.00000 -0.53181 D16 2.77177 0.00000 0.00000 0.00001 0.00001 2.77177 D17 1.16868 0.00001 0.00000 0.00012 0.00012 1.16880 D18 -1.81093 0.00000 0.00000 0.00013 0.00013 -1.81080 D19 0.51146 0.00000 0.00000 0.00049 0.00049 0.51195 D20 -2.61811 0.00000 0.00000 0.00063 0.00063 -2.61748 D21 -2.92551 0.00000 0.00000 0.00041 0.00041 -2.92510 D22 0.22811 0.00000 0.00000 0.00054 0.00054 0.22865 D23 -1.21281 -0.00001 0.00000 0.00047 0.00047 -1.21234 D24 1.94081 -0.00001 0.00000 0.00061 0.00061 1.94142 D25 -1.12022 -0.00001 0.00000 -0.00016 -0.00016 -1.12037 D26 3.03371 -0.00001 0.00000 -0.00016 -0.00016 3.03355 D27 0.97770 -0.00001 0.00000 -0.00020 -0.00020 0.97750 D28 -0.01223 -0.00001 0.00000 -0.00071 -0.00071 -0.01294 D29 -3.13760 0.00000 0.00000 -0.00088 -0.00088 -3.13848 D30 3.11688 -0.00001 0.00000 -0.00086 -0.00086 3.11602 D31 -0.00850 -0.00001 0.00000 -0.00102 -0.00102 -0.00952 D32 3.12229 0.00000 0.00000 -0.00012 -0.00012 3.12218 D33 -0.02142 0.00000 0.00000 -0.00011 -0.00011 -0.02153 D34 -0.00615 0.00000 0.00000 0.00004 0.00004 -0.00612 D35 3.13332 0.00000 0.00000 0.00004 0.00004 3.13336 D36 -3.13192 0.00000 0.00000 -0.00017 -0.00017 -3.13208 D37 0.02000 0.00000 0.00000 -0.00015 -0.00015 0.01985 D38 -0.00751 0.00000 0.00000 0.00001 0.00001 -0.00750 D39 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D40 -1.84515 0.00000 0.00000 0.00020 0.00020 -1.84495 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001700 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.559261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,17) 1.918 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,12) 1.34 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7074 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5015 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3789 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.445 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6289 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2532 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9705 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.549 -DE/DX = 0.0 ! ! A9 A(4,3,17) 95.8811 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2142 -DE/DX = 0.0 ! ! A11 A(7,3,17) 95.5933 -DE/DX = 0.0 ! ! A12 A(9,3,17) 93.5192 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9565 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4208 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9617 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.1684 -DE/DX = 0.0 ! ! A17 A(3,9,12) 120.7091 -DE/DX = 0.0 ! ! A18 A(10,9,12) 124.1186 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2469 -DE/DX = 0.0 ! ! A20 A(2,10,11) 121.4016 -DE/DX = 0.0 ! ! A21 A(9,10,11) 123.3449 -DE/DX = 0.0 ! ! A22 A(10,11,13) 123.6916 -DE/DX = 0.0 ! ! A23 A(10,11,14) 123.2968 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0093 -DE/DX = 0.0 ! ! A25 A(9,12,15) 123.4154 -DE/DX = 0.0 ! ! A26 A(9,12,16) 123.5072 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0773 -DE/DX = 0.0 ! ! A28 A(3,17,18) 120.0713 -DE/DX = 0.0001 ! ! A29 A(17,18,19) 130.6991 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2329 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1668 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6467 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.247 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2913 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0626 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3786 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6073 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.3175 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 151.7731 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1706 -DE/DX = 0.0 ! ! D12 D(8,2,10,11) -6.7388 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1026 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6164 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.4705 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.8105 -DE/DX = 0.0 ! ! D17 D(17,3,4,1) 66.9602 -DE/DX = 0.0 ! ! D18 D(17,3,4,6) -103.7588 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.3046 -DE/DX = 0.0 ! ! D20 D(4,3,9,12) -150.0064 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.6194 -DE/DX = 0.0 ! ! D22 D(7,3,9,12) 13.0696 -DE/DX = 0.0 ! ! D23 D(17,3,9,10) -69.4887 -DE/DX = 0.0 ! ! D24 D(17,3,9,12) 111.2003 -DE/DX = 0.0 ! ! D25 D(4,3,17,18) -64.1837 -DE/DX = 0.0 ! ! D26 D(7,3,17,18) 173.8188 -DE/DX = 0.0 ! ! D27 D(9,3,17,18) 56.0181 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.7006 -DE/DX = 0.0 ! ! D29 D(3,9,10,11) -179.7714 -DE/DX = 0.0 ! ! D30 D(12,9,10,2) 178.5839 -DE/DX = 0.0 ! ! D31 D(12,9,10,11) -0.487 -DE/DX = 0.0 ! ! D32 D(3,9,12,15) 178.8942 -DE/DX = 0.0 ! ! D33 D(3,9,12,16) -1.227 -DE/DX = 0.0 ! ! D34 D(10,9,12,15) -0.3526 -DE/DX = 0.0 ! ! D35 D(10,9,12,16) 179.5262 -DE/DX = 0.0 ! ! D36 D(2,10,11,13) -179.4456 -DE/DX = 0.0 ! ! D37 D(2,10,11,14) 1.1459 -DE/DX = 0.0 ! ! D38 D(9,10,11,13) -0.4302 -DE/DX = 0.0 ! ! D39 D(9,10,11,14) -179.8387 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 14:43:09 2017.