Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1500. 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 01-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\XyleneTs otherpm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.68675 -1.20203 -0.41155 C -1.5052 -1.56069 0.14596 C -0.5571 -0.56526 0.63506 C -0.91617 0.84205 0.48676 C -2.19272 1.16176 -0.14702 C -3.04137 0.19345 -0.56509 H 1.2614 -0.34498 1.78362 H -3.40194 -1.9475 -0.76046 H -1.22994 -2.60821 0.26448 C 0.68976 -0.94722 1.07848 H -2.43707 2.21865 -0.26139 H -3.99926 0.42829 -1.02456 H -0.18797 2.86502 0.49952 O 1.46763 1.16025 -0.64118 S 1.98359 -0.19862 -0.57687 O 3.26815 -0.62079 -0.10349 C -0.02992 1.83522 0.79667 H 0.84128 1.70245 1.42668 H 0.96666 -1.99517 1.14377 Add virtual bond connecting atoms C10 and S15 Dist= 4.21D+00. Add virtual bond connecting atoms C17 and O14 Dist= 4.13D+00. Add virtual bond connecting atoms H18 and O14 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4591 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4599 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3774 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3667 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3537 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.088 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.2304 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.4549 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.183 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.2276 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4326 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8202 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5141 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6657 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6025 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3061 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0827 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6296 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.46 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5106 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0355 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.1963 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4018 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6898 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.9594 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3488 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2031 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.9305 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.8663 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.0123 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 101.135 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.1863 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 89.4527 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.1493 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 102.745 calculate D2E/DX2 analytically ! ! A25 A(15,14,17) 120.1942 calculate D2E/DX2 analytically ! ! A26 A(15,14,18) 106.6193 calculate D2E/DX2 analytically ! ! A27 A(10,15,14) 98.0804 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 100.1363 calculate D2E/DX2 analytically ! ! A29 A(14,15,16) 127.4305 calculate D2E/DX2 analytically ! ! A30 A(4,17,13) 122.2722 calculate D2E/DX2 analytically ! ! A31 A(4,17,14) 94.0598 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 124.3541 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 102.317 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 113.162 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1656 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9423 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8976 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0056 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1987 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6286 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8621 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.3105 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8421 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6944 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7789 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.3688 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.382 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -173.4589 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.3907 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,17) -0.6861 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -155.7454 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 107.8489 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -4.6065 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 31.6841 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -64.7217 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -177.177 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.3389 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -179.1736 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 174.4731 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,11) -6.0394 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,13) 166.5521 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,14) 59.2296 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,18) -19.0997 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,13) -6.3622 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,14) -113.6847 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,18) 167.9861 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.0726 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.107 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.4623 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.3581 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,14) 50.2332 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -179.2999 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,14) -72.3427 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,16) 58.1242 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,14) 176.0791 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,16) -53.454 calculate D2E/DX2 analytically ! ! D43 D(17,14,15,10) 3.9675 calculate D2E/DX2 analytically ! ! D44 D(17,14,15,16) -105.4539 calculate D2E/DX2 analytically ! ! D45 D(18,14,15,10) 31.3078 calculate D2E/DX2 analytically ! ! D46 D(18,14,15,16) -78.1135 calculate D2E/DX2 analytically ! ! D47 D(15,14,17,4) -56.6214 calculate D2E/DX2 analytically ! ! D48 D(15,14,17,13) 179.0877 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686749 -1.202029 -0.411552 2 6 0 -1.505204 -1.560686 0.145962 3 6 0 -0.557098 -0.565261 0.635064 4 6 0 -0.916166 0.842051 0.486755 5 6 0 -2.192718 1.161763 -0.147021 6 6 0 -3.041373 0.193453 -0.565086 7 1 0 1.261402 -0.344976 1.783616 8 1 0 -3.401937 -1.947497 -0.760462 9 1 0 -1.229942 -2.608207 0.264481 10 6 0 0.689755 -0.947223 1.078477 11 1 0 -2.437068 2.218646 -0.261386 12 1 0 -3.999256 0.428292 -1.024563 13 1 0 -0.187970 2.865019 0.499521 14 8 0 1.467634 1.160246 -0.641177 15 16 0 1.983589 -0.198621 -0.576873 16 8 0 3.268145 -0.620791 -0.103485 17 6 0 -0.029918 1.835222 0.796669 18 1 0 0.841275 1.702448 1.426676 19 1 0 0.966658 -1.995166 1.143766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354808 0.000000 3 C 2.456887 1.459108 0.000000 4 C 2.849593 2.497249 1.459949 0.000000 5 C 2.429312 2.823162 2.503901 1.460641 0.000000 6 C 1.447999 2.437705 2.861403 2.458364 1.353742 7 H 4.597956 3.437146 2.162091 2.798693 4.234214 8 H 1.090392 2.137481 3.457048 3.939059 3.392052 9 H 2.134630 1.089549 2.182585 3.471619 3.912665 10 C 3.699445 2.462472 1.377372 2.476009 3.776019 11 H 3.433061 3.913777 3.476787 2.183546 1.090774 12 H 2.180918 3.398008 3.948412 3.458428 2.138139 13 H 4.859509 4.631088 3.452745 2.150077 2.708895 14 O 4.784555 4.106193 2.950543 2.656310 3.693558 15 S 4.779772 3.814366 2.838716 3.259276 4.413271 16 O 5.991119 4.871395 3.896283 4.471772 5.744599 17 C 4.212297 3.759266 2.462997 1.366701 2.453936 18 H 4.925649 4.218321 2.779317 2.170791 3.460343 19 H 4.049131 2.700831 2.150637 3.467923 4.649085 6 7 8 9 10 6 C 0.000000 7 H 4.931549 0.000000 8 H 2.179873 5.548616 0.000000 9 H 3.437843 3.692801 2.490905 0.000000 10 C 4.233646 1.089359 4.596106 2.665838 0.000000 11 H 2.135140 4.942962 4.305438 5.003219 4.647040 12 H 1.088030 6.013180 2.463922 4.307094 5.319929 13 H 4.051242 3.748819 5.922622 5.576482 3.954590 14 O 4.612117 2.861441 5.777977 4.722115 2.829087 15 S 5.040248 2.472829 5.665348 4.103750 2.230380 16 O 6.378565 2.768437 6.832405 4.931329 2.855116 17 C 3.690345 2.719345 5.301333 4.633286 2.887792 18 H 4.617265 2.120344 6.009203 4.921624 2.676744 19 H 4.875914 1.794271 4.765814 2.444179 1.085874 11 12 13 14 15 11 H 0.000000 12 H 2.495644 0.000000 13 H 2.460736 4.773507 0.000000 14 O 4.063391 5.528981 2.635995 0.000000 15 S 5.048259 6.032237 3.906428 1.454945 0.000000 16 O 6.374699 7.400275 4.945626 2.589024 1.432623 17 C 2.657229 4.588244 1.083402 2.183038 3.174483 18 H 3.723378 5.573400 1.808461 2.227628 2.988838 19 H 5.596071 5.935916 5.036826 3.659730 2.687438 16 17 18 19 16 O 0.000000 17 C 4.209453 0.000000 18 H 3.691684 1.083289 0.000000 19 H 2.956583 3.973099 3.710540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686749 -1.202029 -0.411552 2 6 0 -1.505204 -1.560686 0.145962 3 6 0 -0.557098 -0.565261 0.635064 4 6 0 -0.916166 0.842051 0.486755 5 6 0 -2.192718 1.161763 -0.147021 6 6 0 -3.041373 0.193454 -0.565086 7 1 0 1.261402 -0.344976 1.783616 8 1 0 -3.401937 -1.947496 -0.760462 9 1 0 -1.229942 -2.608207 0.264481 10 6 0 0.689755 -0.947223 1.078477 11 1 0 -2.437068 2.218646 -0.261386 12 1 0 -3.999256 0.428293 -1.024563 13 1 0 -0.187969 2.865019 0.499521 14 8 0 1.467634 1.160246 -0.641177 15 16 0 1.983589 -0.198621 -0.576873 16 8 0 3.268145 -0.620792 -0.103485 17 6 0 -0.029918 1.835222 0.796669 18 1 0 0.841275 1.702448 1.426676 19 1 0 0.966658 -1.995166 1.143766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0360735 0.6895721 0.5887667 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 337.2922057006 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) = -0.274680076200E-02 A.U. after 22 cycles NFock= 21 Conv=0.28D-08 -V/T= 0.9999 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=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.55D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.09D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=6.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.52D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.13D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=4.70D-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 -- -1.16371 -1.10430 -1.07181 -1.02147 -0.99648 Alpha occ. eigenvalues -- -0.90918 -0.85282 -0.77960 -0.74621 -0.71516 Alpha occ. eigenvalues -- -0.63975 -0.61633 -0.59708 -0.55797 -0.54384 Alpha occ. eigenvalues -- -0.53683 -0.53517 -0.51748 -0.51495 -0.49699 Alpha occ. eigenvalues -- -0.48274 -0.46079 -0.43968 -0.43678 -0.42243 Alpha occ. eigenvalues -- -0.40456 -0.38431 -0.34528 -0.31137 Alpha virt. eigenvalues -- -0.04686 -0.00727 0.02453 0.03091 0.04207 Alpha virt. eigenvalues -- 0.08615 0.10217 0.13459 0.13621 0.15146 Alpha virt. eigenvalues -- 0.16144 0.17494 0.18162 0.18648 0.19885 Alpha virt. eigenvalues -- 0.20299 0.20674 0.20855 0.20939 0.21596 Alpha virt. eigenvalues -- 0.21751 0.21895 0.22998 0.28277 0.29180 Alpha virt. eigenvalues -- 0.29880 0.30245 0.33454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049550 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.263834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.789969 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218192 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.815134 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857618 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837835 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.551023 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854720 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851432 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.661647 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.780863 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.655181 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.102315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848025 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.819609 Mulliken charges: 1 1 C -0.049550 2 C -0.263834 3 C 0.210031 4 C -0.126517 5 C -0.072396 6 C -0.218192 7 H 0.184866 8 H 0.142382 9 H 0.162165 10 C -0.551023 11 H 0.145280 12 H 0.155861 13 H 0.148568 14 O -0.661647 15 S 1.219137 16 O -0.655181 17 C -0.102315 18 H 0.151975 19 H 0.180391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092832 2 C -0.101669 3 C 0.210031 4 C -0.126517 5 C 0.072885 6 C -0.062331 10 C -0.185767 14 O -0.661647 15 S 1.219137 16 O -0.655181 17 C 0.198228 APT charges: 1 1 C -0.049550 2 C -0.263834 3 C 0.210031 4 C -0.126517 5 C -0.072396 6 C -0.218192 7 H 0.184866 8 H 0.142382 9 H 0.162165 10 C -0.551023 11 H 0.145280 12 H 0.155861 13 H 0.148568 14 O -0.661647 15 S 1.219137 16 O -0.655181 17 C -0.102315 18 H 0.151975 19 H 0.180391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092832 2 C -0.101669 3 C 0.210031 4 C -0.126517 5 C 0.072885 6 C -0.062331 10 C -0.185767 14 O -0.661647 15 S 1.219137 16 O -0.655181 17 C 0.198228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5313 Y= 0.2829 Z= -0.0587 Tot= 3.5431 N-N= 3.372922057006D+02 E-N=-6.030925376036D+02 KE=-3.428727840461D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.932 -13.816 106.212 17.933 -2.103 37.504 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 0.000003195 0.000000087 -0.000001938 2 6 -0.000003367 0.000006387 0.000000314 3 6 -0.000010440 -0.000019623 0.000003954 4 6 -0.000000894 0.000013218 -0.000007913 5 6 0.000007361 -0.000004999 0.000004694 6 6 -0.000000911 -0.000000707 0.000003346 7 1 0.000006529 -0.000002658 0.000002664 8 1 -0.000000361 0.000000915 0.000001535 9 1 -0.000000845 -0.000001637 -0.000000884 10 6 -0.003928796 -0.002268607 0.005016505 11 1 -0.000001171 0.000001689 -0.000001661 12 1 0.000001661 -0.000000970 -0.000002639 13 1 0.000003031 0.000004945 -0.000004182 14 8 -0.001712455 0.000805712 0.001639446 15 16 0.003905935 0.002259622 -0.005037070 16 8 0.000033218 -0.000008684 0.000004835 17 6 0.001705100 -0.000786390 -0.001634499 18 1 -0.000002858 0.000002955 0.000000447 19 1 -0.000003931 -0.000001256 0.000013046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037070 RMS 0.001350444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006111965 RMS 0.000664509 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02081 0.00263 0.00599 0.00842 0.01059 Eigenvalues --- 0.01234 0.01476 0.01624 0.01909 0.02076 Eigenvalues --- 0.02141 0.02284 0.02349 0.02831 0.03035 Eigenvalues --- 0.03089 0.03213 0.03907 0.04450 0.05057 Eigenvalues --- 0.05965 0.06485 0.07110 0.08316 0.10328 Eigenvalues --- 0.10912 0.10950 0.11098 0.11166 0.13935 Eigenvalues --- 0.14799 0.15009 0.16438 0.24041 0.25780 Eigenvalues --- 0.26131 0.26219 0.27148 0.27267 0.27696 Eigenvalues --- 0.28008 0.32018 0.36351 0.39564 0.42043 Eigenvalues --- 0.44554 0.50498 0.60212 0.63140 0.64114 Eigenvalues --- 0.70750 Eigenvectors required to have negative eigenvalues: R18 R14 D29 D32 D20 1 0.70071 0.40658 0.26868 0.23311 -0.20186 R19 D17 A22 A33 R17 1 0.16019 -0.15794 -0.10419 0.09501 -0.09093 RFO step: Lambda0=4.835918244D-05 Lambda=-1.73407960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03667111 RMS(Int)= 0.00083738 Iteration 2 RMS(Cart)= 0.00075718 RMS(Int)= 0.00033754 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00033754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56022 -0.00001 0.00000 -0.00143 -0.00143 2.55879 R2 2.73632 -0.00001 0.00000 0.00068 0.00066 2.73698 R3 2.06054 0.00000 0.00000 -0.00035 -0.00035 2.06019 R4 2.75731 0.00000 0.00000 0.00414 0.00415 2.76147 R5 2.05895 0.00000 0.00000 -0.00045 -0.00045 2.05849 R6 2.75890 0.00001 0.00000 0.00053 0.00086 2.75977 R7 2.60286 -0.00015 0.00000 -0.01130 -0.01109 2.59177 R8 2.76021 0.00000 0.00000 -0.00222 -0.00222 2.75799 R9 2.58269 0.00013 0.00000 0.00409 0.00421 2.58690 R10 2.55820 0.00000 0.00000 0.00019 0.00018 2.55838 R11 2.06126 0.00000 0.00000 -0.00021 -0.00021 2.06105 R12 2.05608 0.00000 0.00000 -0.00053 -0.00053 2.05555 R13 2.05859 0.00000 0.00000 -0.00768 -0.00768 2.05090 R14 4.21481 0.00611 0.00000 0.18886 0.18865 4.40346 R15 2.05200 0.00000 0.00000 -0.00609 -0.00609 2.04591 R16 2.04733 0.00001 0.00000 0.00018 0.00018 2.04752 R17 2.74945 0.00011 0.00000 -0.00374 -0.00403 2.74542 R18 4.12534 -0.00160 0.00000 -0.16218 -0.16228 3.96306 R19 4.20961 -0.00027 0.00000 -0.03226 -0.03218 4.17742 R20 2.70726 0.00003 0.00000 -0.00831 -0.00831 2.69895 R21 2.04712 0.00006 0.00000 0.00073 0.00075 2.04787 A1 2.10871 0.00000 0.00000 0.00019 0.00021 2.10892 A2 2.12082 0.00000 0.00000 0.00039 0.00038 2.12120 A3 2.05365 0.00000 0.00000 -0.00058 -0.00059 2.05306 A4 2.12236 0.00000 0.00000 0.00026 0.00030 2.12267 A5 2.11719 0.00000 0.00000 0.00131 0.00129 2.11848 A6 2.04348 0.00000 0.00000 -0.00159 -0.00161 2.04187 A7 2.05302 0.00001 0.00000 -0.00204 -0.00213 2.05090 A8 2.10242 0.00014 0.00000 0.00089 0.00072 2.10314 A9 2.12076 -0.00015 0.00000 0.00117 0.00144 2.12221 A10 2.06011 -0.00002 0.00000 0.00155 0.00152 2.06163 A11 2.11527 0.00020 0.00000 -0.00433 -0.00415 2.11113 A12 2.10141 -0.00017 0.00000 0.00166 0.00147 2.10288 A13 2.12389 0.00001 0.00000 0.00010 0.00013 2.12402 A14 2.04133 -0.00001 0.00000 0.00021 0.00019 2.04152 A15 2.11794 -0.00001 0.00000 -0.00032 -0.00033 2.11760 A16 2.09794 0.00000 0.00000 -0.00010 -0.00009 2.09785 A17 2.05827 0.00000 0.00000 -0.00019 -0.00019 2.05808 A18 2.12697 0.00000 0.00000 0.00029 0.00028 2.12725 A19 2.12952 0.00008 0.00000 0.01758 0.01540 2.14491 A20 1.76514 -0.00070 0.00000 -0.04072 -0.04016 1.72498 A21 2.11510 0.00007 0.00000 0.01190 0.01111 2.12621 A22 1.56124 -0.00003 0.00000 -0.04709 -0.04675 1.51450 A23 1.93992 -0.00004 0.00000 0.00829 0.00747 1.94739 A24 1.79324 0.00057 0.00000 0.00848 0.00847 1.80171 A25 2.09778 0.00057 0.00000 0.02622 0.02549 2.12328 A26 1.86086 0.00034 0.00000 0.01253 0.01317 1.87403 A27 1.71183 -0.00075 0.00000 -0.02098 -0.02133 1.69049 A28 1.74771 0.00039 0.00000 -0.01090 -0.01040 1.73731 A29 2.22408 0.00007 0.00000 0.02035 0.02026 2.24434 A30 2.13405 -0.00004 0.00000 -0.00140 -0.00131 2.13275 A31 1.64165 0.00050 0.00000 0.02407 0.02442 1.66608 A32 2.17039 -0.00009 0.00000 -0.00385 -0.00436 2.16603 A33 1.78577 -0.00070 0.00000 -0.05022 -0.05059 1.73517 A34 1.97505 0.00009 0.00000 0.00224 0.00203 1.97708 D1 0.02034 0.00000 0.00000 0.00027 0.00023 0.02058 D2 -3.14059 -0.00009 0.00000 -0.00101 -0.00108 3.14152 D3 -3.12235 0.00005 0.00000 0.00043 0.00043 -3.12193 D4 -0.00010 -0.00004 0.00000 -0.00086 -0.00088 -0.00098 D5 -0.00347 0.00007 0.00000 -0.00080 -0.00079 -0.00425 D6 3.13511 0.00003 0.00000 -0.00003 0.00000 3.13511 D7 3.13919 0.00002 0.00000 -0.00095 -0.00097 3.13821 D8 -0.00542 -0.00002 0.00000 -0.00018 -0.00019 -0.00561 D9 -0.01470 -0.00014 0.00000 0.00237 0.00237 -0.01233 D10 -3.03154 -0.00015 0.00000 0.00213 0.00198 -3.02956 D11 -3.13773 -0.00006 0.00000 0.00357 0.00359 -3.13414 D12 0.12861 -0.00007 0.00000 0.00333 0.00321 0.13182 D13 -0.00667 0.00021 0.00000 -0.00438 -0.00433 -0.01100 D14 -3.02743 0.00021 0.00000 0.00602 0.00596 -3.02146 D15 3.00879 0.00024 0.00000 -0.00417 -0.00400 3.00478 D16 -0.01198 0.00025 0.00000 0.00623 0.00629 -0.00568 D17 -2.71827 0.00003 0.00000 -0.04859 -0.04888 -2.76715 D18 1.88232 0.00049 0.00000 0.03016 0.03020 1.91252 D19 -0.08040 0.00025 0.00000 0.04396 0.04414 -0.03625 D20 0.55299 0.00000 0.00000 -0.04860 -0.04902 0.50397 D21 -1.12961 0.00047 0.00000 0.03015 0.03006 -1.09954 D22 -3.09232 0.00023 0.00000 0.04395 0.04400 -3.04832 D23 0.02337 -0.00015 0.00000 0.00404 0.00397 0.02734 D24 -3.12717 -0.00007 0.00000 0.00238 0.00233 -3.12484 D25 3.04513 -0.00013 0.00000 -0.00671 -0.00668 3.03845 D26 -0.10541 -0.00004 0.00000 -0.00837 -0.00832 -0.11373 D27 2.90688 0.00030 0.00000 -0.00691 -0.00667 2.90021 D28 1.03375 0.00081 0.00000 0.03796 0.03840 1.07215 D29 -0.33335 -0.00023 0.00000 -0.04685 -0.04670 -0.38005 D30 -0.11104 0.00029 0.00000 0.00376 0.00388 -0.10716 D31 -1.98417 0.00080 0.00000 0.04863 0.04895 -1.93522 D32 2.93191 -0.00024 0.00000 -0.03618 -0.03615 2.89576 D33 -0.01872 0.00001 0.00000 -0.00143 -0.00139 -0.02011 D34 3.12601 0.00005 0.00000 -0.00223 -0.00221 3.12380 D35 3.13221 -0.00008 0.00000 0.00031 0.00032 3.13253 D36 -0.00625 -0.00003 0.00000 -0.00049 -0.00050 -0.00675 D37 0.87673 0.00008 0.00000 0.00729 0.00767 0.88441 D38 -3.12937 0.00001 0.00000 0.01792 0.01859 -3.11078 D39 -1.26262 0.00009 0.00000 0.00463 0.00374 -1.25888 D40 1.01446 0.00002 0.00000 0.01525 0.01466 1.02912 D41 3.07316 0.00009 0.00000 0.00671 0.00657 3.07973 D42 -0.93295 0.00002 0.00000 0.01733 0.01749 -0.91545 D43 0.06925 -0.00001 0.00000 -0.00893 -0.00895 0.06030 D44 -1.84052 0.00009 0.00000 0.01507 0.01529 -1.82523 D45 0.54642 0.00010 0.00000 0.00070 0.00067 0.54709 D46 -1.36334 0.00020 0.00000 0.02469 0.02490 -1.33844 D47 -0.98823 -0.00003 0.00000 0.00002 0.00014 -0.98809 D48 3.12567 0.00002 0.00000 0.00575 0.00613 3.13180 Item Value Threshold Converged? Maximum Force 0.006112 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.132497 0.001800 NO RMS Displacement 0.036793 0.001200 NO Predicted change in Energy=-9.212101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691252 -1.204904 -0.407565 2 6 0 -1.521760 -1.571459 0.168092 3 6 0 -0.565674 -0.581076 0.658455 4 6 0 -0.909209 0.828491 0.491453 5 6 0 -2.171723 1.155948 -0.163434 6 6 0 -3.026857 0.193243 -0.581540 7 1 0 1.266701 -0.361114 1.785253 8 1 0 -3.411651 -1.945029 -0.756547 9 1 0 -1.260359 -2.620245 0.303402 10 6 0 0.666599 -0.970804 1.117409 11 1 0 -2.401979 2.214152 -0.292770 12 1 0 -3.975952 0.434084 -1.055264 13 1 0 -0.148609 2.840943 0.481169 14 8 0 1.425094 1.215461 -0.612902 15 16 0 1.976788 -0.128521 -0.615750 16 8 0 3.262966 -0.564494 -0.173600 17 6 0 -0.008727 1.813614 0.795808 18 1 0 0.833119 1.681607 1.465322 19 1 0 0.955545 -2.013214 1.162390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354052 0.000000 3 C 2.458382 1.461306 0.000000 4 C 2.849317 2.497907 1.460405 0.000000 5 C 2.429637 2.823315 2.504425 1.459468 0.000000 6 C 1.448349 2.437507 2.862618 2.457497 1.353835 7 H 4.602806 3.443204 2.162326 2.797081 4.233393 8 H 1.090205 2.136866 3.458638 3.938544 3.391941 9 H 2.134508 1.089308 2.183314 3.471664 3.912564 10 C 3.695337 2.459858 1.371504 2.472337 3.770901 11 H 3.433191 3.913825 3.477088 2.182528 1.090661 12 H 2.180883 3.397331 3.949352 3.457283 2.138152 13 H 4.860429 4.631722 3.451896 2.151414 2.710666 14 O 4.779606 4.130474 2.967667 2.611190 3.625279 15 S 4.795054 3.864753 2.879673 3.235853 4.366302 16 O 5.993128 4.901462 3.918045 4.448566 5.700514 17 C 4.213728 3.760587 2.462437 1.368930 2.455855 18 H 4.925530 4.220272 2.779818 2.170699 3.458068 19 H 4.051821 2.705701 2.149204 3.464498 4.645557 6 7 8 9 10 6 C 0.000000 7 H 4.933930 0.000000 8 H 2.179656 5.554863 0.000000 9 H 3.437929 3.699403 2.491479 0.000000 10 C 4.228836 1.085292 4.592705 2.663912 0.000000 11 H 2.134932 4.940586 4.305033 5.003011 4.642060 12 H 1.087750 6.015504 2.463300 4.306896 5.314837 13 H 4.052651 3.735894 5.923252 5.576035 3.949529 14 O 4.567908 2.874339 5.779569 4.771153 2.889471 15 S 5.014097 2.514585 5.688128 4.187201 2.330209 16 O 6.348422 2.804201 6.840775 4.991403 2.927954 17 C 3.692128 2.708350 5.302555 4.633374 2.883136 18 H 4.615657 2.112595 6.008931 4.923275 2.680308 19 H 4.875374 1.792822 4.770678 2.452871 1.082651 11 12 13 14 15 11 H 0.000000 12 H 2.495482 0.000000 13 H 2.463641 4.775161 0.000000 14 O 3.968168 5.475174 2.513111 0.000000 15 S 4.976549 5.995399 3.812907 1.452811 0.000000 16 O 6.310838 7.360464 4.864624 2.595958 1.428224 17 C 2.659529 4.590039 1.083499 2.097163 3.115550 18 H 3.720262 5.571071 1.810085 2.210597 2.985866 19 H 5.591161 5.935227 5.024546 3.714361 2.785101 16 17 18 19 16 O 0.000000 17 C 4.159221 0.000000 18 H 3.692585 1.083687 0.000000 19 H 3.034444 3.963435 3.709239 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.709887 -1.152387 -0.445100 2 6 0 -1.552579 -1.556945 0.129726 3 6 0 -0.578665 -0.598686 0.648037 4 6 0 -0.890455 0.821372 0.510174 5 6 0 -2.141064 1.190625 -0.145322 6 6 0 -3.013949 0.256238 -0.590138 7 1 0 1.250271 -0.443608 1.791103 8 1 0 -3.443727 -1.868762 -0.815010 9 1 0 -1.314874 -2.613908 0.243390 10 6 0 0.641707 -1.025200 1.106077 11 1 0 -2.347469 2.256190 -0.252606 12 1 0 -3.954337 0.528091 -1.064443 13 1 0 -0.086420 2.816509 0.549410 14 8 0 1.459195 1.181639 -0.570411 15 16 0 1.981676 -0.173656 -0.599569 16 8 0 3.255053 -0.647197 -0.159011 17 6 0 0.029031 1.779687 0.842055 18 1 0 0.863211 1.614634 1.513829 19 1 0 0.907707 -2.074398 1.129753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129211 0.6914423 0.5921515 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 337.3480219618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\XyleneTsotherpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.015575 0.000357 0.006708 Ang= -1.94 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) = -0.369823370539E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 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 -0.000110195 0.000102517 -0.000055612 2 6 0.000172805 0.000087961 0.000151558 3 6 -0.000832923 0.000338751 -0.000431533 4 6 -0.000442221 -0.000474278 0.000049907 5 6 0.000165237 0.000006074 0.000074184 6 6 -0.000041655 -0.000131316 -0.000027889 7 1 0.000129233 0.000131402 0.000156887 8 1 0.000001790 0.000001493 -0.000004218 9 1 -0.000003819 0.000000815 0.000003002 10 6 -0.000120484 -0.000589733 0.000845110 11 1 -0.000003747 -0.000001370 0.000006913 12 1 0.000001830 -0.000002567 0.000002949 13 1 -0.000139485 0.000113788 0.000098948 14 8 -0.000240807 0.000537095 0.000039714 15 16 0.000817358 0.000136449 -0.001056685 16 8 0.000219340 -0.000118348 0.000062321 17 6 0.000510759 0.000131719 -0.000243393 18 1 -0.000011119 0.000013699 0.000109111 19 1 -0.000071896 -0.000284150 0.000218723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056685 RMS 0.000308784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281761 RMS 0.000182409 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.02053 0.00268 0.00599 0.00843 0.01059 Eigenvalues --- 0.01237 0.01440 0.01619 0.01905 0.02076 Eigenvalues --- 0.02143 0.02286 0.02352 0.02831 0.03034 Eigenvalues --- 0.03087 0.03201 0.03897 0.04435 0.05053 Eigenvalues --- 0.05963 0.06470 0.07030 0.08295 0.10327 Eigenvalues --- 0.10902 0.10947 0.11097 0.11164 0.13931 Eigenvalues --- 0.14799 0.15009 0.16438 0.24025 0.25779 Eigenvalues --- 0.26130 0.26218 0.27145 0.27264 0.27694 Eigenvalues --- 0.28008 0.32003 0.36331 0.39564 0.42039 Eigenvalues --- 0.44546 0.50492 0.60201 0.63117 0.64111 Eigenvalues --- 0.70747 Eigenvectors required to have negative eigenvalues: R18 R14 D29 D32 D20 1 -0.68789 -0.42316 -0.26476 -0.23051 0.21203 D17 R19 A22 R17 A33 1 0.16823 -0.15782 0.10801 0.09244 -0.09027 RFO step: Lambda0=5.495248573D-06 Lambda=-5.61704574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00687748 RMS(Int)= 0.00002981 Iteration 2 RMS(Cart)= 0.00002605 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00009 0.00000 0.00033 0.00033 2.55912 R2 2.73698 -0.00011 0.00000 -0.00055 -0.00055 2.73643 R3 2.06019 0.00000 0.00000 -0.00007 -0.00007 2.06012 R4 2.76147 -0.00015 0.00000 -0.00033 -0.00033 2.76113 R5 2.05849 0.00000 0.00000 -0.00008 -0.00008 2.05841 R6 2.75977 -0.00022 0.00000 -0.00162 -0.00161 2.75816 R7 2.59177 0.00076 0.00000 0.00057 0.00058 2.59235 R8 2.75799 -0.00011 0.00000 -0.00121 -0.00121 2.75678 R9 2.58690 0.00047 0.00000 0.00254 0.00255 2.58945 R10 2.55838 0.00007 0.00000 0.00055 0.00055 2.55892 R11 2.06105 0.00000 0.00000 -0.00004 -0.00004 2.06101 R12 2.05555 0.00000 0.00000 -0.00013 -0.00013 2.05542 R13 2.05090 0.00024 0.00000 -0.00032 -0.00032 2.05059 R14 4.40346 0.00128 0.00000 0.03073 0.03073 4.43418 R15 2.04591 0.00026 0.00000 -0.00017 -0.00017 2.04575 R16 2.04752 0.00010 0.00000 0.00043 0.00043 2.04794 R17 2.74542 0.00058 0.00000 0.00168 0.00167 2.74709 R18 3.96306 0.00004 0.00000 -0.03321 -0.03321 3.92986 R19 4.17742 0.00002 0.00000 -0.00570 -0.00570 4.17172 R20 2.69895 0.00025 0.00000 -0.00061 -0.00061 2.69834 R21 2.04787 0.00005 0.00000 0.00033 0.00034 2.04821 A1 2.10892 -0.00004 0.00000 -0.00012 -0.00012 2.10880 A2 2.12120 0.00002 0.00000 -0.00009 -0.00009 2.12111 A3 2.05306 0.00002 0.00000 0.00021 0.00021 2.05327 A4 2.12267 0.00001 0.00000 -0.00017 -0.00017 2.12249 A5 2.11848 -0.00001 0.00000 0.00001 0.00001 2.11849 A6 2.04187 0.00000 0.00000 0.00017 0.00017 2.04203 A7 2.05090 0.00004 0.00000 0.00010 0.00010 2.05100 A8 2.10314 -0.00001 0.00000 -0.00004 -0.00004 2.10310 A9 2.12221 -0.00002 0.00000 0.00017 0.00018 2.12238 A10 2.06163 0.00002 0.00000 0.00050 0.00050 2.06213 A11 2.11113 0.00003 0.00000 -0.00093 -0.00092 2.11021 A12 2.10288 -0.00004 0.00000 0.00015 0.00015 2.10303 A13 2.12402 0.00002 0.00000 -0.00013 -0.00013 2.12388 A14 2.04152 -0.00001 0.00000 0.00042 0.00042 2.04194 A15 2.11760 -0.00001 0.00000 -0.00029 -0.00029 2.11731 A16 2.09785 -0.00004 0.00000 -0.00020 -0.00020 2.09765 A17 2.05808 0.00002 0.00000 0.00028 0.00028 2.05836 A18 2.12725 0.00002 0.00000 -0.00008 -0.00008 2.12717 A19 2.14491 -0.00001 0.00000 0.00143 0.00139 2.14630 A20 1.72498 -0.00001 0.00000 -0.00538 -0.00537 1.71961 A21 2.12621 -0.00005 0.00000 0.00054 0.00055 2.12676 A22 1.51450 -0.00006 0.00000 -0.00845 -0.00845 1.50605 A23 1.94739 0.00000 0.00000 0.00062 0.00063 1.94802 A24 1.80171 0.00022 0.00000 0.00731 0.00730 1.80901 A25 2.12328 0.00006 0.00000 0.00462 0.00459 2.12787 A26 1.87403 0.00004 0.00000 0.00245 0.00248 1.87650 A27 1.69049 -0.00017 0.00000 -0.00415 -0.00416 1.68633 A28 1.73731 0.00005 0.00000 -0.00178 -0.00177 1.73553 A29 2.24434 0.00008 0.00000 0.00266 0.00265 2.24699 A30 2.13275 -0.00005 0.00000 -0.00129 -0.00130 2.13145 A31 1.66608 0.00022 0.00000 0.00623 0.00624 1.67232 A32 2.16603 -0.00001 0.00000 -0.00135 -0.00139 2.16463 A33 1.73517 -0.00003 0.00000 -0.00646 -0.00647 1.72871 A34 1.97708 0.00003 0.00000 0.00105 0.00102 1.97810 D1 0.02058 -0.00002 0.00000 -0.00043 -0.00044 0.02014 D2 3.14152 -0.00002 0.00000 -0.00022 -0.00022 3.14130 D3 -3.12193 0.00000 0.00000 -0.00038 -0.00038 -3.12231 D4 -0.00098 -0.00001 0.00000 -0.00017 -0.00017 -0.00115 D5 -0.00425 0.00001 0.00000 -0.00064 -0.00064 -0.00490 D6 3.13511 0.00001 0.00000 -0.00036 -0.00036 3.13476 D7 3.13821 -0.00001 0.00000 -0.00069 -0.00070 3.13752 D8 -0.00561 0.00000 0.00000 -0.00041 -0.00041 -0.00601 D9 -0.01233 0.00001 0.00000 0.00234 0.00234 -0.00999 D10 -3.02956 -0.00005 0.00000 0.00019 0.00018 -3.02937 D11 -3.13414 0.00001 0.00000 0.00213 0.00213 -3.13201 D12 0.13182 -0.00004 0.00000 -0.00002 -0.00002 0.13180 D13 -0.01100 0.00001 0.00000 -0.00315 -0.00315 -0.01414 D14 -3.02146 0.00000 0.00000 -0.00082 -0.00083 -3.02229 D15 3.00478 0.00007 0.00000 -0.00099 -0.00098 3.00380 D16 -0.00568 0.00006 0.00000 0.00134 0.00134 -0.00434 D17 -2.76715 0.00006 0.00000 -0.00469 -0.00469 -2.77185 D18 1.91252 0.00015 0.00000 0.00874 0.00874 1.92126 D19 -0.03625 -0.00010 0.00000 0.00333 0.00332 -0.03293 D20 0.50397 0.00000 0.00000 -0.00693 -0.00693 0.49703 D21 -1.09954 0.00008 0.00000 0.00651 0.00650 -1.09305 D22 -3.04832 -0.00016 0.00000 0.00109 0.00109 -3.04723 D23 0.02734 -0.00002 0.00000 0.00223 0.00223 0.02957 D24 -3.12484 -0.00001 0.00000 0.00163 0.00163 -3.12320 D25 3.03845 -0.00001 0.00000 -0.00017 -0.00017 3.03829 D26 -0.11373 0.00000 0.00000 -0.00076 -0.00076 -0.11449 D27 2.90021 0.00017 0.00000 0.00176 0.00176 2.90197 D28 1.07215 0.00007 0.00000 0.00571 0.00572 1.07787 D29 -0.38005 -0.00006 0.00000 -0.01306 -0.01305 -0.39311 D30 -0.10716 0.00016 0.00000 0.00411 0.00411 -0.10305 D31 -1.93522 0.00006 0.00000 0.00806 0.00807 -1.92715 D32 2.89576 -0.00007 0.00000 -0.01070 -0.01070 2.88505 D33 -0.02011 0.00001 0.00000 -0.00029 -0.00029 -0.02040 D34 3.12380 0.00001 0.00000 -0.00059 -0.00059 3.12321 D35 3.13253 0.00000 0.00000 0.00032 0.00032 3.13285 D36 -0.00675 0.00000 0.00000 0.00002 0.00002 -0.00672 D37 0.88441 -0.00004 0.00000 0.00053 0.00054 0.88495 D38 -3.11078 0.00000 0.00000 0.00144 0.00146 -3.10932 D39 -1.25888 -0.00003 0.00000 0.00052 0.00048 -1.25840 D40 1.02912 0.00002 0.00000 0.00142 0.00140 1.03052 D41 3.07973 -0.00002 0.00000 0.00160 0.00159 3.08133 D42 -0.91545 0.00003 0.00000 0.00250 0.00251 -0.91294 D43 0.06030 -0.00004 0.00000 -0.00140 -0.00140 0.05890 D44 -1.82523 0.00001 0.00000 0.00361 0.00361 -1.82162 D45 0.54709 -0.00002 0.00000 0.00047 0.00047 0.54756 D46 -1.33844 0.00003 0.00000 0.00548 0.00548 -1.33296 D47 -0.98809 0.00003 0.00000 0.00051 0.00050 -0.98759 D48 3.13180 0.00003 0.00000 0.00167 0.00169 3.13349 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.026008 0.001800 NO RMS Displacement 0.006877 0.001200 NO Predicted change in Energy=-2.541797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693590 -1.205286 -0.405828 2 6 0 -1.525446 -1.573320 0.172032 3 6 0 -0.567188 -0.583988 0.659743 4 6 0 -0.907827 0.825141 0.490573 5 6 0 -2.167632 1.154541 -0.167118 6 6 0 -3.025086 0.192999 -0.584085 7 1 0 1.268134 -0.364666 1.783665 8 1 0 -3.415587 -1.944549 -0.753209 9 1 0 -1.267060 -2.622352 0.310829 10 6 0 0.664011 -0.975606 1.120880 11 1 0 -2.395048 2.212968 -0.299460 12 1 0 -3.972809 0.435393 -1.059608 13 1 0 -0.142795 2.836601 0.478690 14 8 0 1.419191 1.227049 -0.606438 15 16 0 1.978251 -0.114758 -0.622000 16 8 0 3.264766 -0.551965 -0.183099 17 6 0 -0.003733 1.809122 0.793981 18 1 0 0.830749 1.677575 1.473027 19 1 0 0.951760 -2.018215 1.166809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354228 0.000000 3 C 2.458259 1.461129 0.000000 4 C 2.848704 2.497106 1.459554 0.000000 5 C 2.429485 2.822881 2.503519 1.458825 0.000000 6 C 1.448056 2.437318 2.862181 2.457087 1.354124 7 H 4.603887 3.444168 2.163263 2.796879 4.232970 8 H 1.090167 2.136941 3.458459 3.937898 3.391940 9 H 2.134634 1.089263 2.183229 3.470816 3.912082 10 C 3.695548 2.459938 1.371810 2.471974 3.770235 11 H 3.432914 3.913373 3.476220 2.182210 1.090642 12 H 2.180746 3.397271 3.948868 3.456744 2.138311 13 H 4.860635 4.631756 3.451567 2.152065 2.710417 14 O 4.782412 4.137508 2.971325 2.603839 3.614355 15 S 4.802299 3.877342 2.888305 3.232750 4.359631 16 O 5.998203 4.910745 3.923682 4.445311 5.694152 17 C 4.214443 3.760764 2.462210 1.370278 2.456552 18 H 4.925641 4.220492 2.780346 2.171291 3.457445 19 H 4.052483 2.706300 2.149727 3.464106 4.645035 6 7 8 9 10 6 C 0.000000 7 H 4.934467 0.000000 8 H 2.179497 5.555988 0.000000 9 H 3.437693 3.700486 2.491539 0.000000 10 C 4.228709 1.085125 4.592841 2.664017 0.000000 11 H 2.135001 4.939889 4.304920 5.002512 4.641359 12 H 1.087683 6.015960 2.463433 4.306852 5.314654 13 H 4.052866 3.733870 5.923524 5.576048 3.949211 14 O 4.563042 2.875581 5.784087 4.782803 2.899244 15 S 5.012936 2.520703 5.697266 4.205976 2.346469 16 O 6.346495 2.808875 6.847732 5.006786 2.940027 17 C 3.693168 2.706007 5.303263 4.633291 2.882266 18 H 4.615532 2.111527 6.008933 4.923502 2.681637 19 H 4.875490 1.792995 4.771333 2.453741 1.082563 11 12 13 14 15 11 H 0.000000 12 H 2.495381 0.000000 13 H 2.463144 4.775056 0.000000 14 O 3.951543 5.468615 2.491578 0.000000 15 S 4.964683 5.992435 3.797482 1.453697 0.000000 16 O 6.300150 7.357012 4.850960 2.598125 1.427902 17 C 2.660280 4.590913 1.083724 2.079590 3.103961 18 H 3.719425 5.570585 1.811031 2.207580 2.986361 19 H 5.590526 5.935360 5.024022 3.727551 2.806541 16 17 18 19 16 O 0.000000 17 C 4.148795 0.000000 18 H 3.692972 1.083867 0.000000 19 H 3.053217 3.962383 3.710428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717158 -1.141490 -0.450268 2 6 0 -1.563629 -1.555561 0.125795 3 6 0 -0.583703 -0.605274 0.646947 4 6 0 -0.886035 0.816376 0.513508 5 6 0 -2.131572 1.196398 -0.144057 6 6 0 -3.010562 0.269326 -0.593018 7 1 0 1.247809 -0.464644 1.789529 8 1 0 -3.455479 -1.851878 -0.822686 9 1 0 -1.333864 -2.614385 0.238020 10 6 0 0.633161 -1.041439 1.106146 11 1 0 -2.330183 2.263621 -0.249354 12 1 0 -3.947845 0.549289 -1.068599 13 1 0 -0.068597 2.806571 0.561518 14 8 0 1.459273 1.186130 -0.555507 15 16 0 1.983160 -0.169042 -0.603341 16 8 0 3.254303 -0.651624 -0.167204 17 6 0 0.041060 1.767690 0.849895 18 1 0 0.866438 1.596016 1.531105 19 1 0 0.893178 -2.092126 1.125925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111418 0.6911141 0.5921067 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 337.3303304135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\XyleneTsotherpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003287 0.000094 0.001407 Ang= -0.41 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) = -0.372695924295E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 -0.000019967 0.000024691 -0.000009419 2 6 0.000034055 0.000017994 0.000023009 3 6 -0.000134061 0.000049412 -0.000021721 4 6 -0.000115516 -0.000154697 -0.000033709 5 6 0.000040015 0.000002532 0.000032930 6 6 -0.000011908 -0.000033162 -0.000005963 7 1 0.000004154 0.000000149 0.000037266 8 1 0.000000632 0.000000410 -0.000000465 9 1 -0.000000764 0.000001202 -0.000001014 10 6 0.000027234 -0.000039174 0.000039679 11 1 -0.000000352 -0.000000967 0.000000059 12 1 0.000001722 -0.000000500 0.000000291 13 1 -0.000044884 0.000038757 0.000043045 14 8 -0.000056336 0.000151625 -0.000006887 15 16 0.000144888 -0.000062440 -0.000132366 16 8 0.000034811 -0.000005403 0.000003292 17 6 0.000145016 0.000066763 -0.000068243 18 1 0.000001161 -0.000000757 0.000034829 19 1 -0.000049901 -0.000056436 0.000065388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154697 RMS 0.000057460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186414 RMS 0.000035157 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02018 0.00273 0.00600 0.00844 0.01059 Eigenvalues --- 0.01244 0.01375 0.01621 0.01892 0.02076 Eigenvalues --- 0.02145 0.02286 0.02353 0.02831 0.03032 Eigenvalues --- 0.03083 0.03165 0.03876 0.04418 0.05052 Eigenvalues --- 0.05958 0.06445 0.06947 0.08283 0.10325 Eigenvalues --- 0.10894 0.10946 0.11097 0.11164 0.13928 Eigenvalues --- 0.14799 0.15007 0.16437 0.24017 0.25779 Eigenvalues --- 0.26129 0.26218 0.27144 0.27263 0.27690 Eigenvalues --- 0.28008 0.31964 0.36277 0.39563 0.42029 Eigenvalues --- 0.44536 0.50481 0.60199 0.63074 0.64106 Eigenvalues --- 0.70745 Eigenvectors required to have negative eigenvalues: R18 R14 D29 D32 D20 1 0.68060 0.42957 0.26222 0.22984 -0.21808 D17 R19 A22 R17 A33 1 -0.17367 0.15693 -0.11170 -0.09416 0.08606 RFO step: Lambda0=2.800043995D-08 Lambda=-1.58242135D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098158 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00001 0.00000 0.00004 0.00004 2.55916 R2 2.73643 -0.00003 0.00000 -0.00009 -0.00009 2.73634 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76113 -0.00003 0.00000 -0.00003 -0.00003 2.76110 R5 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R6 2.75816 -0.00005 0.00000 -0.00029 -0.00029 2.75787 R7 2.59235 0.00009 0.00000 0.00003 0.00003 2.59238 R8 2.75678 -0.00003 0.00000 -0.00020 -0.00020 2.75658 R9 2.58945 0.00015 0.00000 0.00046 0.00046 2.58991 R10 2.55892 0.00002 0.00000 0.00009 0.00009 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05542 0.00000 0.00000 -0.00003 -0.00003 2.05540 R13 2.05059 0.00003 0.00000 -0.00010 -0.00010 2.05049 R14 4.43418 0.00019 0.00000 0.00485 0.00485 4.43903 R15 2.04575 0.00004 0.00000 0.00004 0.00004 2.04578 R16 2.04794 0.00003 0.00000 0.00011 0.00011 2.04805 R17 2.74709 0.00016 0.00000 0.00040 0.00040 2.74749 R18 3.92986 0.00001 0.00000 -0.00358 -0.00358 3.92627 R19 4.17172 0.00001 0.00000 -0.00070 -0.00070 4.17102 R20 2.69834 0.00003 0.00000 -0.00008 -0.00008 2.69826 R21 2.04821 0.00002 0.00000 0.00009 0.00009 2.04830 A1 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A2 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12110 A3 2.05327 0.00000 0.00000 0.00003 0.00003 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11849 0.00000 0.00000 -0.00003 -0.00003 2.11846 A6 2.04203 0.00000 0.00000 0.00003 0.00003 2.04207 A7 2.05100 0.00001 0.00000 -0.00002 -0.00002 2.05098 A8 2.10310 -0.00001 0.00000 -0.00008 -0.00008 2.10302 A9 2.12238 0.00000 0.00000 0.00015 0.00015 2.12253 A10 2.06213 0.00001 0.00000 0.00011 0.00011 2.06224 A11 2.11021 0.00001 0.00000 -0.00004 -0.00004 2.11017 A12 2.10303 -0.00001 0.00000 -0.00005 -0.00005 2.10298 A13 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04194 0.00000 0.00000 0.00008 0.00008 2.04201 A15 2.11731 0.00000 0.00000 -0.00006 -0.00006 2.11724 A16 2.09765 -0.00001 0.00000 -0.00005 -0.00005 2.09759 A17 2.05836 0.00001 0.00000 0.00006 0.00006 2.05842 A18 2.12717 0.00001 0.00000 0.00000 0.00000 2.12717 A19 2.14630 0.00000 0.00000 0.00034 0.00034 2.14664 A20 1.71961 0.00002 0.00000 -0.00059 -0.00059 1.71902 A21 2.12676 -0.00003 0.00000 -0.00029 -0.00029 2.12646 A22 1.50605 -0.00001 0.00000 -0.00129 -0.00129 1.50476 A23 1.94802 0.00000 0.00000 -0.00003 -0.00003 1.94799 A24 1.80901 0.00006 0.00000 0.00192 0.00192 1.81093 A25 2.12787 -0.00001 0.00000 0.00041 0.00041 2.12828 A26 1.87650 0.00000 0.00000 -0.00016 -0.00016 1.87634 A27 1.68633 -0.00002 0.00000 -0.00049 -0.00049 1.68585 A28 1.73553 0.00002 0.00000 -0.00003 -0.00003 1.73551 A29 2.24699 0.00001 0.00000 0.00007 0.00007 2.24706 A30 2.13145 0.00000 0.00000 -0.00026 -0.00026 2.13119 A31 1.67232 0.00003 0.00000 0.00071 0.00071 1.67303 A32 2.16463 -0.00001 0.00000 -0.00023 -0.00024 2.16440 A33 1.72871 0.00002 0.00000 0.00051 0.00051 1.72922 A34 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 D1 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02012 D2 3.14130 -0.00001 0.00000 0.00002 0.00002 3.14132 D3 -3.12231 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D4 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D5 -0.00490 0.00000 0.00000 0.00006 0.00006 -0.00484 D6 3.13476 0.00000 0.00000 0.00006 0.00006 3.13482 D7 3.13752 0.00000 0.00000 0.00007 0.00007 3.13759 D8 -0.00601 0.00000 0.00000 0.00007 0.00007 -0.00594 D9 -0.00999 0.00000 0.00000 -0.00006 -0.00006 -0.01005 D10 -3.02937 -0.00001 0.00000 -0.00052 -0.00052 -3.02990 D11 -3.13201 0.00000 0.00000 -0.00009 -0.00009 -3.13210 D12 0.13180 -0.00001 0.00000 -0.00056 -0.00056 0.13124 D13 -0.01414 0.00001 0.00000 0.00010 0.00010 -0.01405 D14 -3.02229 0.00000 0.00000 -0.00011 -0.00011 -3.02240 D15 3.00380 0.00002 0.00000 0.00055 0.00055 3.00435 D16 -0.00434 0.00001 0.00000 0.00035 0.00035 -0.00399 D17 -2.77185 0.00003 0.00000 -0.00048 -0.00048 -2.77233 D18 1.92126 0.00003 0.00000 0.00140 0.00140 1.92266 D19 -0.03293 -0.00005 0.00000 -0.00044 -0.00044 -0.03337 D20 0.49703 0.00002 0.00000 -0.00095 -0.00095 0.49608 D21 -1.09305 0.00001 0.00000 0.00093 0.00093 -1.09212 D22 -3.04723 -0.00006 0.00000 -0.00091 -0.00091 -3.04814 D23 0.02957 -0.00001 0.00000 -0.00006 -0.00006 0.02951 D24 -3.12320 -0.00001 0.00000 -0.00004 -0.00004 -3.12324 D25 3.03829 0.00000 0.00000 0.00014 0.00014 3.03842 D26 -0.11449 0.00001 0.00000 0.00016 0.00016 -0.11433 D27 2.90197 0.00006 0.00000 0.00185 0.00185 2.90382 D28 1.07787 0.00001 0.00000 0.00082 0.00082 1.07869 D29 -0.39311 -0.00001 0.00000 -0.00116 -0.00116 -0.39426 D30 -0.10305 0.00004 0.00000 0.00163 0.00163 -0.10142 D31 -1.92715 0.00000 0.00000 0.00060 0.00060 -1.92655 D32 2.88505 -0.00002 0.00000 -0.00138 -0.00138 2.88368 D33 -0.02040 0.00000 0.00000 -0.00001 -0.00001 -0.02041 D34 3.12321 0.00000 0.00000 -0.00002 -0.00002 3.12319 D35 3.13285 0.00000 0.00000 -0.00004 -0.00004 3.13281 D36 -0.00672 0.00000 0.00000 -0.00004 -0.00004 -0.00676 D37 0.88495 -0.00001 0.00000 -0.00072 -0.00072 0.88422 D38 -3.10932 0.00000 0.00000 -0.00081 -0.00081 -3.11014 D39 -1.25840 -0.00001 0.00000 -0.00088 -0.00088 -1.25928 D40 1.03052 0.00000 0.00000 -0.00097 -0.00097 1.02954 D41 3.08133 -0.00001 0.00000 -0.00059 -0.00059 3.08073 D42 -0.91294 -0.00001 0.00000 -0.00068 -0.00068 -0.91363 D43 0.05890 0.00000 0.00000 0.00078 0.00078 0.05968 D44 -1.82162 0.00000 0.00000 0.00121 0.00121 -1.82040 D45 0.54756 0.00001 0.00000 0.00073 0.00073 0.54829 D46 -1.33296 0.00000 0.00000 0.00117 0.00117 -1.33179 D47 -0.98759 0.00002 0.00000 -0.00073 -0.00073 -0.98832 D48 3.13349 0.00001 0.00000 -0.00077 -0.00077 3.13272 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004885 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-7.772151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694035 -1.205295 -0.405566 2 6 0 -1.525924 -1.573547 0.172278 3 6 0 -0.567316 -0.584388 0.659607 4 6 0 -0.907497 0.824646 0.490024 5 6 0 -2.167181 1.154355 -0.167508 6 6 0 -3.025091 0.193005 -0.584126 7 1 0 1.268301 -0.365533 1.783463 8 1 0 -3.416276 -1.944436 -0.752684 9 1 0 -1.267865 -2.622622 0.311286 10 6 0 0.663571 -0.976424 1.121272 11 1 0 -2.394265 2.212816 -0.300124 12 1 0 -3.972788 0.435643 -1.059544 13 1 0 -0.142721 2.836335 0.478945 14 8 0 1.418707 1.228298 -0.606424 15 16 0 1.979286 -0.113098 -0.622725 16 8 0 3.265914 -0.549380 -0.183373 17 6 0 -0.002925 1.808588 0.793234 18 1 0 0.830859 1.677014 1.473206 19 1 0 0.950305 -2.019292 1.168140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458262 1.461114 0.000000 4 C 2.848589 2.496947 1.459403 0.000000 5 C 2.429443 2.822785 2.503381 1.458719 0.000000 6 C 1.448007 2.437284 2.862144 2.457025 1.354169 7 H 4.604036 3.444257 2.163432 2.797071 4.233070 8 H 1.090162 2.136948 3.458449 3.937780 3.391928 9 H 2.134632 1.089255 2.183230 3.470658 3.911978 10 C 3.695556 2.459885 1.371827 2.471959 3.770190 11 H 3.432851 3.913276 3.476087 2.182162 1.090639 12 H 2.180728 3.397260 3.948821 3.456659 2.138338 13 H 4.860693 4.631884 3.451705 2.152185 2.710239 14 O 4.783029 4.138546 2.972028 2.603144 3.613407 15 S 4.804163 3.879618 2.889926 3.232814 4.359685 16 O 6.000049 4.912954 3.924984 4.445084 5.693988 17 C 4.214580 3.760844 2.462261 1.370522 2.456635 18 H 4.925684 4.220543 2.780427 2.171419 3.457363 19 H 4.052203 2.705944 2.149587 3.463993 4.644858 6 7 8 9 10 6 C 0.000000 7 H 4.934638 0.000000 8 H 2.179471 5.556099 0.000000 9 H 3.437639 3.700526 2.491513 0.000000 10 C 4.228732 1.085073 4.592811 2.663924 0.000000 11 H 2.135002 4.940001 4.304888 5.002406 4.641334 12 H 1.087670 6.016110 2.463463 4.306829 5.314670 13 H 4.052822 3.734261 5.923584 5.576224 3.949661 14 O 4.562857 2.876539 5.784868 4.784291 2.901028 15 S 5.013879 2.521698 5.699367 4.208810 2.349034 16 O 6.347321 2.809396 6.849961 5.009808 2.942220 17 C 3.693334 2.706172 5.303397 4.633354 2.882381 18 H 4.615544 2.111780 6.008963 4.923573 2.681898 19 H 4.875291 1.792948 4.770974 2.453260 1.082582 11 12 13 14 15 11 H 0.000000 12 H 2.495355 0.000000 13 H 2.462758 4.774901 0.000000 14 O 3.949918 5.468257 2.490355 0.000000 15 S 4.964061 5.993256 3.796807 1.453911 0.000000 16 O 6.299285 7.357769 4.849797 2.598324 1.427860 17 C 2.660328 4.591032 1.083782 2.077695 3.102737 18 H 3.719302 5.570534 1.811197 2.207209 2.986019 19 H 5.590410 5.935160 5.024620 3.730323 2.810618 16 17 18 19 16 O 0.000000 17 C 4.147178 0.000000 18 H 3.691962 1.083913 0.000000 19 H 3.057659 3.962557 3.710796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718534 -1.139814 -0.451073 2 6 0 -1.565364 -1.555329 0.124724 3 6 0 -0.584537 -0.606286 0.646405 4 6 0 -0.885493 0.815574 0.513747 5 6 0 -2.130595 1.197254 -0.143446 6 6 0 -3.010583 0.271322 -0.592939 7 1 0 1.247233 -0.468277 1.789212 8 1 0 -3.457511 -1.849291 -0.823911 9 1 0 -1.336614 -2.614436 0.236270 10 6 0 0.631676 -1.044044 1.105863 11 1 0 -2.328182 2.264727 -0.248116 12 1 0 -3.947609 0.552531 -1.068261 13 1 0 -0.067051 2.805420 0.564356 14 8 0 1.459383 1.186503 -0.554113 15 16 0 1.983949 -0.168569 -0.603775 16 8 0 3.254876 -0.651426 -0.167451 17 6 0 0.042652 1.765963 0.850848 18 1 0 0.867147 1.593145 1.532911 19 1 0 0.889993 -2.095169 1.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112400 0.6908653 0.5919451 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 337.3153119887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\XyleneTsotherpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000495 0.000033 0.000192 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777426213E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9999 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 -0.000001086 -0.000000051 -0.000000217 2 6 0.000001785 0.000000778 -0.000000203 3 6 -0.000012582 -0.000000342 0.000007380 4 6 0.000005983 -0.000002888 -0.000006466 5 6 -0.000000795 0.000000419 0.000000809 6 6 -0.000000113 -0.000000016 0.000000079 7 1 -0.000002268 -0.000000314 0.000005442 8 1 0.000000003 -0.000000031 -0.000000077 9 1 0.000000060 -0.000000158 -0.000000327 10 6 0.000010506 0.000001906 -0.000007537 11 1 0.000000068 0.000000122 -0.000000092 12 1 -0.000000087 0.000000043 -0.000000106 13 1 0.000004260 -0.000001757 -0.000001488 14 8 0.000004922 0.000005235 -0.000006912 15 16 0.000000685 0.000003082 -0.000007734 16 8 0.000006481 0.000001848 -0.000000956 17 6 -0.000010274 0.000000012 0.000009726 18 1 0.000000654 -0.000000063 -0.000000635 19 1 -0.000008203 -0.000007826 0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012582 RMS 0.000004524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015794 RMS 0.000002739 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.01986 0.00277 0.00599 0.00843 0.01060 Eigenvalues --- 0.01228 0.01392 0.01616 0.01878 0.02076 Eigenvalues --- 0.02142 0.02286 0.02351 0.02833 0.03023 Eigenvalues --- 0.03099 0.03119 0.03873 0.04398 0.05051 Eigenvalues --- 0.05945 0.06398 0.06880 0.08282 0.10324 Eigenvalues --- 0.10889 0.10946 0.11096 0.11164 0.13925 Eigenvalues --- 0.14799 0.15007 0.16437 0.24016 0.25779 Eigenvalues --- 0.26128 0.26218 0.27144 0.27263 0.27685 Eigenvalues --- 0.28008 0.31938 0.36243 0.39563 0.42025 Eigenvalues --- 0.44533 0.50473 0.60197 0.63052 0.64104 Eigenvalues --- 0.70743 Eigenvectors required to have negative eigenvalues: R18 R14 D29 D32 D20 1 -0.67425 -0.43689 -0.25969 -0.22795 0.22381 D17 R19 A22 R17 A33 1 0.17692 -0.15527 0.11604 0.09459 -0.08906 RFO step: Lambda0=1.083225738D-09 Lambda=-1.51388003D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013122 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00002 -0.00002 2.75786 R7 2.59238 0.00001 0.00000 0.00002 0.00002 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58991 0.00000 0.00000 0.00001 0.00001 2.58992 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 4.43903 0.00002 0.00000 0.00025 0.00025 4.43928 R15 2.04578 0.00001 0.00000 0.00002 0.00002 2.04580 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.74749 0.00000 0.00000 0.00002 0.00002 2.74752 R18 3.92627 0.00000 0.00000 -0.00022 -0.00022 3.92606 R19 4.17102 0.00000 0.00000 0.00016 0.00016 4.17118 R20 2.69826 0.00000 0.00000 0.00001 0.00001 2.69827 R21 2.04830 0.00000 0.00000 0.00001 0.00001 2.04831 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14664 0.00000 0.00000 0.00001 0.00001 2.14665 A20 1.71902 0.00000 0.00000 -0.00001 -0.00001 1.71901 A21 2.12646 0.00000 0.00000 -0.00007 -0.00007 2.12639 A22 1.50476 0.00000 0.00000 -0.00005 -0.00005 1.50471 A23 1.94799 0.00000 0.00000 -0.00001 -0.00001 1.94798 A24 1.81093 0.00001 0.00000 0.00027 0.00027 1.81120 A25 2.12828 0.00000 0.00000 -0.00005 -0.00005 2.12823 A26 1.87634 0.00000 0.00000 -0.00011 -0.00011 1.87624 A27 1.68585 0.00000 0.00000 0.00002 0.00002 1.68587 A28 1.73551 0.00000 0.00000 0.00007 0.00007 1.73557 A29 2.24706 0.00000 0.00000 -0.00007 -0.00007 2.24699 A30 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A31 1.67303 0.00000 0.00000 0.00000 0.00000 1.67303 A32 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A33 1.72922 0.00000 0.00000 -0.00021 -0.00021 1.72901 A34 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 D1 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D2 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D5 -0.00484 0.00000 0.00000 -0.00001 -0.00001 -0.00485 D6 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D10 -3.02990 0.00000 0.00000 0.00007 0.00007 -3.02983 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 0.13124 0.00000 0.00000 0.00006 0.00006 0.13130 D13 -0.01405 0.00000 0.00000 -0.00003 -0.00003 -0.01408 D14 -3.02240 0.00000 0.00000 -0.00010 -0.00010 -3.02250 D15 3.00435 0.00000 0.00000 -0.00009 -0.00009 3.00426 D16 -0.00399 0.00000 0.00000 -0.00016 -0.00016 -0.00416 D17 -2.77233 0.00000 0.00000 0.00004 0.00004 -2.77229 D18 1.92266 0.00000 0.00000 0.00011 0.00011 1.92277 D19 -0.03337 -0.00001 0.00000 -0.00019 -0.00019 -0.03356 D20 0.49608 0.00000 0.00000 0.00011 0.00011 0.49619 D21 -1.09212 0.00000 0.00000 0.00018 0.00018 -1.09194 D22 -3.04814 -0.00001 0.00000 -0.00013 -0.00013 -3.04827 D23 0.02951 0.00000 0.00000 0.00003 0.00003 0.02954 D24 -3.12324 0.00000 0.00000 0.00003 0.00003 -3.12321 D25 3.03842 0.00000 0.00000 0.00010 0.00010 3.03852 D26 -0.11433 0.00000 0.00000 0.00010 0.00010 -0.11423 D27 2.90382 0.00000 0.00000 -0.00003 -0.00003 2.90379 D28 1.07869 0.00000 0.00000 0.00021 0.00021 1.07891 D29 -0.39426 0.00000 0.00000 -0.00001 -0.00001 -0.39427 D30 -0.10142 0.00000 0.00000 -0.00010 -0.00010 -0.10152 D31 -1.92655 0.00000 0.00000 0.00014 0.00014 -1.92641 D32 2.88368 0.00000 0.00000 -0.00008 -0.00008 2.88360 D33 -0.02041 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D34 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12318 D35 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D36 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D37 0.88422 0.00000 0.00000 -0.00010 -0.00010 0.88412 D38 -3.11014 0.00000 0.00000 -0.00015 -0.00015 -3.11029 D39 -1.25928 0.00000 0.00000 -0.00010 -0.00010 -1.25938 D40 1.02954 0.00000 0.00000 -0.00015 -0.00015 1.02939 D41 3.08073 0.00000 0.00000 -0.00008 -0.00008 3.08065 D42 -0.91363 0.00000 0.00000 -0.00014 -0.00014 -0.91376 D43 0.05968 0.00000 0.00000 0.00012 0.00012 0.05980 D44 -1.82040 0.00000 0.00000 0.00004 0.00004 -1.82036 D45 0.54829 0.00000 0.00000 0.00006 0.00006 0.54835 D46 -1.33179 0.00000 0.00000 -0.00002 -0.00002 -1.33181 D47 -0.98832 0.00000 0.00000 -0.00016 -0.00016 -0.98848 D48 3.13272 0.00000 0.00000 -0.00014 -0.00014 3.13258 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-7.027782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,15) 2.349 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4539 -DE/DX = 0.0 ! ! R18 R(14,17) 2.0777 -DE/DX = 0.0 ! ! R19 R(14,18) 2.2072 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6122 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1574 -DE/DX = 0.0 ! ! A11 A(3,4,17) 120.9038 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.689 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9936 -DE/DX = 0.0 ! ! A20 A(3,10,15) 98.4926 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8375 -DE/DX = 0.0 ! ! A22 A(7,10,15) 86.2165 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6114 -DE/DX = 0.0 ! ! A24 A(15,10,19) 103.7587 -DE/DX = 0.0 ! ! A25 A(15,14,17) 121.9414 -DE/DX = 0.0 ! ! A26 A(15,14,18) 107.5066 -DE/DX = 0.0 ! ! A27 A(10,15,14) 96.592 -DE/DX = 0.0 ! ! A28 A(10,15,16) 99.4371 -DE/DX = 0.0 ! ! A29 A(14,15,16) 128.7471 -DE/DX = 0.0 ! ! A30 A(4,17,13) 122.1082 -DE/DX = 0.0 ! ! A31 A(4,17,14) 95.8576 -DE/DX = 0.0 ! ! A32 A(4,17,18) 124.0109 -DE/DX = 0.0 ! ! A33 A(13,17,14) 99.0768 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.3443 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1526 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9841 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2771 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6119 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6003 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4561 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5193 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.805 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -173.1706 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1368 -DE/DX = 0.0 ! ! D16 D(10,3,4,17) -0.2288 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8428 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 110.1603 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -1.9117 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 28.4233 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -62.5736 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -174.6457 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.6905 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -178.9487 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 174.0888 -DE/DX = 0.0 ! ! D26 D(17,4,5,11) -6.5504 -DE/DX = 0.0 ! ! D27 D(3,4,17,13) 166.3768 -DE/DX = 0.0 ! ! D28 D(3,4,17,14) 61.8047 -DE/DX = 0.0 ! ! D29 D(3,4,17,18) -22.5897 -DE/DX = 0.0 ! ! D30 D(5,4,17,13) -5.811 -DE/DX = 0.0 ! ! D31 D(5,4,17,14) -110.3831 -DE/DX = 0.0 ! ! D32 D(5,4,17,18) 165.2226 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.1697 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 178.9458 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.497 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.3876 -DE/DX = 0.0 ! ! D37 D(3,10,15,14) 50.6622 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -178.1978 -DE/DX = 0.0 ! ! D39 D(7,10,15,14) -72.1515 -DE/DX = 0.0 ! ! D40 D(7,10,15,16) 58.9885 -DE/DX = 0.0 ! ! D41 D(19,10,15,14) 176.5131 -DE/DX = 0.0 ! ! D42 D(19,10,15,16) -52.3469 -DE/DX = 0.0 ! ! D43 D(17,14,15,10) 3.4192 -DE/DX = 0.0 ! ! D44 D(17,14,15,16) -104.3013 -DE/DX = 0.0 ! ! D45 D(18,14,15,10) 31.4146 -DE/DX = 0.0 ! ! D46 D(18,14,15,16) -76.3059 -DE/DX = 0.0 ! ! D47 D(15,14,17,4) -56.6267 -DE/DX = 0.0 ! ! D48 D(15,14,17,13) 179.4919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694035 -1.205295 -0.405566 2 6 0 -1.525924 -1.573547 0.172278 3 6 0 -0.567316 -0.584388 0.659607 4 6 0 -0.907497 0.824646 0.490024 5 6 0 -2.167181 1.154355 -0.167508 6 6 0 -3.025091 0.193005 -0.584126 7 1 0 1.268301 -0.365533 1.783463 8 1 0 -3.416276 -1.944436 -0.752684 9 1 0 -1.267865 -2.622622 0.311286 10 6 0 0.663571 -0.976424 1.121272 11 1 0 -2.394265 2.212816 -0.300124 12 1 0 -3.972788 0.435643 -1.059544 13 1 0 -0.142721 2.836335 0.478945 14 8 0 1.418707 1.228298 -0.606424 15 16 0 1.979286 -0.113098 -0.622725 16 8 0 3.265914 -0.549380 -0.183373 17 6 0 -0.002925 1.808588 0.793234 18 1 0 0.830859 1.677014 1.473206 19 1 0 0.950305 -2.019292 1.168140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458262 1.461114 0.000000 4 C 2.848589 2.496947 1.459403 0.000000 5 C 2.429443 2.822785 2.503381 1.458719 0.000000 6 C 1.448007 2.437284 2.862144 2.457025 1.354169 7 H 4.604036 3.444257 2.163432 2.797071 4.233070 8 H 1.090162 2.136948 3.458449 3.937780 3.391928 9 H 2.134632 1.089255 2.183230 3.470658 3.911978 10 C 3.695556 2.459885 1.371827 2.471959 3.770190 11 H 3.432851 3.913276 3.476087 2.182162 1.090639 12 H 2.180728 3.397260 3.948821 3.456659 2.138338 13 H 4.860693 4.631884 3.451705 2.152185 2.710239 14 O 4.783029 4.138546 2.972028 2.603144 3.613407 15 S 4.804163 3.879618 2.889926 3.232814 4.359685 16 O 6.000049 4.912954 3.924984 4.445084 5.693988 17 C 4.214580 3.760844 2.462261 1.370522 2.456635 18 H 4.925684 4.220543 2.780427 2.171419 3.457363 19 H 4.052203 2.705944 2.149587 3.463993 4.644858 6 7 8 9 10 6 C 0.000000 7 H 4.934638 0.000000 8 H 2.179471 5.556099 0.000000 9 H 3.437639 3.700526 2.491513 0.000000 10 C 4.228732 1.085073 4.592811 2.663924 0.000000 11 H 2.135002 4.940001 4.304888 5.002406 4.641334 12 H 1.087670 6.016110 2.463463 4.306829 5.314670 13 H 4.052822 3.734261 5.923584 5.576224 3.949661 14 O 4.562857 2.876539 5.784868 4.784291 2.901028 15 S 5.013879 2.521698 5.699367 4.208810 2.349034 16 O 6.347321 2.809396 6.849961 5.009808 2.942220 17 C 3.693334 2.706172 5.303397 4.633354 2.882381 18 H 4.615544 2.111780 6.008963 4.923573 2.681898 19 H 4.875291 1.792948 4.770974 2.453260 1.082582 11 12 13 14 15 11 H 0.000000 12 H 2.495355 0.000000 13 H 2.462758 4.774901 0.000000 14 O 3.949918 5.468257 2.490355 0.000000 15 S 4.964061 5.993256 3.796807 1.453911 0.000000 16 O 6.299285 7.357769 4.849797 2.598324 1.427860 17 C 2.660328 4.591032 1.083782 2.077695 3.102737 18 H 3.719302 5.570534 1.811197 2.207209 2.986019 19 H 5.590410 5.935160 5.024620 3.730323 2.810618 16 17 18 19 16 O 0.000000 17 C 4.147178 0.000000 18 H 3.691962 1.083913 0.000000 19 H 3.057659 3.962557 3.710796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718534 -1.139814 -0.451073 2 6 0 -1.565364 -1.555329 0.124724 3 6 0 -0.584537 -0.606286 0.646405 4 6 0 -0.885493 0.815574 0.513747 5 6 0 -2.130595 1.197254 -0.143446 6 6 0 -3.010583 0.271322 -0.592939 7 1 0 1.247233 -0.468277 1.789212 8 1 0 -3.457511 -1.849291 -0.823911 9 1 0 -1.336614 -2.614436 0.236270 10 6 0 0.631676 -1.044044 1.105863 11 1 0 -2.328182 2.264727 -0.248116 12 1 0 -3.947609 0.552531 -1.068261 13 1 0 -0.067051 2.805420 0.564356 14 8 0 1.459383 1.186503 -0.554113 15 16 0 1.983949 -0.168569 -0.603775 16 8 0 3.254876 -0.651426 -0.167451 17 6 0 0.042652 1.765963 0.850848 18 1 0 0.867147 1.593145 1.532911 19 1 0 0.889993 -2.095169 1.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112400 0.6908653 0.5919451 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069806 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221119 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856675 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852239 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638805 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801876 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633172 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.089242 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852393 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823303 Mulliken charges: 1 1 C -0.055116 2 C -0.259780 3 C 0.204486 4 C -0.142484 5 C -0.069806 6 C -0.221119 7 H 0.178586 8 H 0.141275 9 H 0.160587 10 C -0.543410 11 H 0.143325 12 H 0.154485 13 H 0.147761 14 O -0.638805 15 S 1.198124 16 O -0.633172 17 C -0.089242 18 H 0.147607 19 H 0.176697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086160 2 C -0.099193 3 C 0.204486 4 C -0.142484 5 C 0.073519 6 C -0.066633 10 C -0.188127 14 O -0.638805 15 S 1.198124 16 O -0.633172 17 C 0.206125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8204 Y= 0.5584 Z= -0.3806 Tot= 2.9002 N-N= 3.373153119887D+02 E-N=-6.031473377474D+02 KE=-3.430473242386D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|MEA15|01-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.6940351238,-1.2052951584,-0. 4055655053|C,-1.5259236769,-1.5735470696,0.1722779052|C,-0.5673157888, -0.5843882412,0.6596066389|C,-0.9074968748,0.8246455015,0.490024296|C, -2.1671812987,1.1543550489,-0.1675083267|C,-3.0250908642,0.1930049189, -0.5841255273|H,1.2683007122,-0.3655330746,1.7834628542|H,-3.416276018 5,-1.9444363109,-0.7526836672|H,-1.2678648752,-2.6226224118,0.31128564 54|C,0.6635712106,-0.9764244666,1.1212716731|H,-2.3942654285,2.2128160 365,-0.3001236736|H,-3.9727880219,0.4356434336,-1.0595438391|H,-0.1427 211497,2.836334773,0.4789454969|O,1.4187069136,1.228297626,-0.60642388 13|S,1.9792862402,-0.1130977149,-0.6227245781|O,3.2659144965,-0.549380 0082,-0.1833734881|C,-0.0029246963,1.8085876906,0.7932341798|H,0.83085 87251,1.6770141262,1.4732060205|H,0.9503045191,-2.0192916991,1.1681397 767||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.374e-009| RMSF=4.524e-006|Dipole=-1.1162074,0.1856112,-0.1468948|PG=C01 [X(C8H8O 2S1)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 13:22:56 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\XyleneTsotherpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6940351238,-1.2052951584,-0.4055655053 C,0,-1.5259236769,-1.5735470696,0.1722779052 C,0,-0.5673157888,-0.5843882412,0.6596066389 C,0,-0.9074968748,0.8246455015,0.490024296 C,0,-2.1671812987,1.1543550489,-0.1675083267 C,0,-3.0250908642,0.1930049189,-0.5841255273 H,0,1.2683007122,-0.3655330746,1.7834628542 H,0,-3.4162760185,-1.9444363109,-0.7526836672 H,0,-1.2678648752,-2.6226224118,0.3112856454 C,0,0.6635712106,-0.9764244666,1.1212716731 H,0,-2.3942654285,2.2128160365,-0.3001236736 H,0,-3.9727880219,0.4356434336,-1.0595438391 H,0,-0.1427211497,2.836334773,0.4789454969 O,0,1.4187069136,1.228297626,-0.6064238813 S,0,1.9792862402,-0.1130977149,-0.6227245781 O,0,3.2659144965,-0.5493800082,-0.1833734881 C,0,-0.0029246963,1.8085876906,0.7932341798 H,0,0.8308587251,1.6770141262,1.4732060205 H,0,0.9503045191,-2.0192916991,1.1681397767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.349 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.4539 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.0777 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.2072 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6096 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3789 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0018 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6122 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1574 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 120.9038 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4919 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.689 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.9987 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.9389 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9936 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 98.4926 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.8375 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 86.2165 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6114 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 103.7587 calculate D2E/DX2 analytically ! ! A25 A(15,14,17) 121.9414 calculate D2E/DX2 analytically ! ! A26 A(15,14,18) 107.5066 calculate D2E/DX2 analytically ! ! A27 A(10,15,14) 96.592 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 99.4371 calculate D2E/DX2 analytically ! ! A29 A(14,15,16) 128.7471 calculate D2E/DX2 analytically ! ! A30 A(4,17,13) 122.1082 calculate D2E/DX2 analytically ! ! A31 A(4,17,14) 95.8576 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 124.0109 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 99.0768 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 113.3443 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9841 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8968 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0653 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2771 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6119 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7704 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.3406 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5757 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6003 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4561 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5193 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.805 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -173.1706 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1368 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,17) -0.2288 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -158.8428 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 110.1603 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -1.9117 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 28.4233 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -62.5736 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -174.6457 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.6905 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -178.9487 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 174.0888 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,11) -6.5504 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,13) 166.3768 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,14) 61.8047 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,18) -22.5897 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,13) -5.811 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,14) -110.3831 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,18) 165.2226 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1697 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 178.9458 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.497 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.3876 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,14) 50.6622 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -178.1978 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,14) -72.1515 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,16) 58.9885 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,14) 176.5131 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,16) -52.3469 calculate D2E/DX2 analytically ! ! D43 D(17,14,15,10) 3.4192 calculate D2E/DX2 analytically ! ! D44 D(17,14,15,16) -104.3013 calculate D2E/DX2 analytically ! ! D45 D(18,14,15,10) 31.4146 calculate D2E/DX2 analytically ! ! D46 D(18,14,15,16) -76.3059 calculate D2E/DX2 analytically ! ! D47 D(15,14,17,4) -56.6267 calculate D2E/DX2 analytically ! ! D48 D(15,14,17,13) 179.4919 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694035 -1.205295 -0.405566 2 6 0 -1.525924 -1.573547 0.172278 3 6 0 -0.567316 -0.584388 0.659607 4 6 0 -0.907497 0.824646 0.490024 5 6 0 -2.167181 1.154355 -0.167508 6 6 0 -3.025091 0.193005 -0.584126 7 1 0 1.268301 -0.365533 1.783463 8 1 0 -3.416276 -1.944436 -0.752684 9 1 0 -1.267865 -2.622622 0.311286 10 6 0 0.663571 -0.976424 1.121272 11 1 0 -2.394265 2.212816 -0.300124 12 1 0 -3.972788 0.435643 -1.059544 13 1 0 -0.142721 2.836335 0.478945 14 8 0 1.418707 1.228298 -0.606424 15 16 0 1.979286 -0.113098 -0.622725 16 8 0 3.265914 -0.549380 -0.183373 17 6 0 -0.002925 1.808588 0.793234 18 1 0 0.830859 1.677014 1.473206 19 1 0 0.950305 -2.019292 1.168140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.458262 1.461114 0.000000 4 C 2.848589 2.496947 1.459403 0.000000 5 C 2.429443 2.822785 2.503381 1.458719 0.000000 6 C 1.448007 2.437284 2.862144 2.457025 1.354169 7 H 4.604036 3.444257 2.163432 2.797071 4.233070 8 H 1.090162 2.136948 3.458449 3.937780 3.391928 9 H 2.134632 1.089255 2.183230 3.470658 3.911978 10 C 3.695556 2.459885 1.371827 2.471959 3.770190 11 H 3.432851 3.913276 3.476087 2.182162 1.090639 12 H 2.180728 3.397260 3.948821 3.456659 2.138338 13 H 4.860693 4.631884 3.451705 2.152185 2.710239 14 O 4.783029 4.138546 2.972028 2.603144 3.613407 15 S 4.804163 3.879618 2.889926 3.232814 4.359685 16 O 6.000049 4.912954 3.924984 4.445084 5.693988 17 C 4.214580 3.760844 2.462261 1.370522 2.456635 18 H 4.925684 4.220543 2.780427 2.171419 3.457363 19 H 4.052203 2.705944 2.149587 3.463993 4.644858 6 7 8 9 10 6 C 0.000000 7 H 4.934638 0.000000 8 H 2.179471 5.556099 0.000000 9 H 3.437639 3.700526 2.491513 0.000000 10 C 4.228732 1.085073 4.592811 2.663924 0.000000 11 H 2.135002 4.940001 4.304888 5.002406 4.641334 12 H 1.087670 6.016110 2.463463 4.306829 5.314670 13 H 4.052822 3.734261 5.923584 5.576224 3.949661 14 O 4.562857 2.876539 5.784868 4.784291 2.901028 15 S 5.013879 2.521698 5.699367 4.208810 2.349034 16 O 6.347321 2.809396 6.849961 5.009808 2.942220 17 C 3.693334 2.706172 5.303397 4.633354 2.882381 18 H 4.615544 2.111780 6.008963 4.923573 2.681898 19 H 4.875291 1.792948 4.770974 2.453260 1.082582 11 12 13 14 15 11 H 0.000000 12 H 2.495355 0.000000 13 H 2.462758 4.774901 0.000000 14 O 3.949918 5.468257 2.490355 0.000000 15 S 4.964061 5.993256 3.796807 1.453911 0.000000 16 O 6.299285 7.357769 4.849797 2.598324 1.427860 17 C 2.660328 4.591032 1.083782 2.077695 3.102737 18 H 3.719302 5.570534 1.811197 2.207209 2.986019 19 H 5.590410 5.935160 5.024620 3.730323 2.810618 16 17 18 19 16 O 0.000000 17 C 4.147178 0.000000 18 H 3.691962 1.083913 0.000000 19 H 3.057659 3.962557 3.710796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718534 -1.139814 -0.451073 2 6 0 -1.565364 -1.555329 0.124724 3 6 0 -0.584537 -0.606286 0.646405 4 6 0 -0.885493 0.815574 0.513747 5 6 0 -2.130595 1.197254 -0.143446 6 6 0 -3.010583 0.271322 -0.592939 7 1 0 1.247233 -0.468277 1.789212 8 1 0 -3.457511 -1.849291 -0.823911 9 1 0 -1.336614 -2.614436 0.236270 10 6 0 0.631676 -1.044044 1.105863 11 1 0 -2.328182 2.264727 -0.248116 12 1 0 -3.947609 0.552531 -1.068261 13 1 0 -0.067051 2.805420 0.564356 14 8 0 1.459383 1.186503 -0.554113 15 16 0 1.983949 -0.168569 -0.603775 16 8 0 3.254876 -0.651426 -0.167451 17 6 0 0.042652 1.765963 0.850848 18 1 0 0.867147 1.593145 1.532911 19 1 0 0.889993 -2.095169 1.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112400 0.6908653 0.5919451 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 337.3153119887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\XyleneTsotherpm6.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) = -0.372777426645E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069806 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221119 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856675 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852239 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638805 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801876 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633172 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.089242 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852393 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823303 Mulliken charges: 1 1 C -0.055116 2 C -0.259780 3 C 0.204486 4 C -0.142484 5 C -0.069806 6 C -0.221119 7 H 0.178586 8 H 0.141275 9 H 0.160587 10 C -0.543410 11 H 0.143325 12 H 0.154485 13 H 0.147761 14 O -0.638805 15 S 1.198124 16 O -0.633172 17 C -0.089242 18 H 0.147607 19 H 0.176697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086160 2 C -0.099193 3 C 0.204486 4 C -0.142484 5 C 0.073519 6 C -0.066633 10 C -0.188127 14 O -0.638805 15 S 1.198124 16 O -0.633172 17 C 0.206125 APT charges: 1 1 C 0.118535 2 C -0.407759 3 C 0.488821 4 C -0.429977 5 C 0.039102 6 C -0.438904 7 H 0.186819 8 H 0.172900 9 H 0.183923 10 C -0.885505 11 H 0.161263 12 H 0.200999 13 H 0.185750 14 O -0.536316 15 S 1.399824 16 O -0.835848 17 C 0.039180 18 H 0.129438 19 H 0.227739 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291436 2 C -0.223837 3 C 0.488821 4 C -0.429977 5 C 0.200365 6 C -0.237905 10 C -0.470948 14 O -0.536316 15 S 1.399824 16 O -0.835848 17 C 0.354368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8204 Y= 0.5584 Z= -0.3806 Tot= 2.9002 N-N= 3.373153119887D+02 E-N=-6.031473377531D+02 KE=-3.430473242319D+01 Exact polarizability: 159.953 -11.125 117.260 17.465 0.058 47.186 Approx polarizability: 127.245 -14.940 106.599 18.821 -1.838 37.924 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 --- -351.3394 -2.1000 -1.3093 -0.4736 0.0388 0.3778 Low frequencies --- 0.9782 66.0857 95.9821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2541013 37.4308510 41.2836787 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 -- -351.3394 66.0857 95.9821 Red. masses -- 7.2512 7.5117 5.8519 Frc consts -- 0.5274 0.0193 0.0318 IR Inten -- 33.3326 3.0371 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 12 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 13 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 14 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 15 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 17 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 18 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 19 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7575 158.3294 218.3061 Red. masses -- 4.9966 13.1356 5.5498 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9411 6.9563 38.7957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 8 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 9 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 10 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 11 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 12 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 13 1 0.11 -0.08 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 14 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 15 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 16 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 17 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 18 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2651 291.7779 303.9747 Red. masses -- 3.7023 10.5526 10.8836 Frc consts -- 0.1249 0.5293 0.5925 IR Inten -- 8.2757 42.1526 109.5701 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 12 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 13 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 14 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 15 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 16 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 17 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 18 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0282 419.6370 436.5432 Red. masses -- 2.7377 2.6535 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6016 4.4482 8.3277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 12 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 13 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 14 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.02 -0.03 18 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 19 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2510 489.3844 558.2110 Red. masses -- 2.8238 4.8021 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6011 0.5141 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.04 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 12 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 13 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 14 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 18 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5117 712.6617 747.4966 Red. masses -- 1.4166 1.7344 1.1259 Frc consts -- 0.4178 0.5190 0.3706 IR Inten -- 21.3831 0.6732 7.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 0.04 0.01 -0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.14 0.02 -0.01 -0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 7 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 8 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 9 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 10 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 0.04 0.04 11 1 0.17 0.00 -0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 12 1 0.03 -0.01 -0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 13 1 -0.31 0.08 0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 14 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 18 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 19 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7921 822.3737 855.4608 Red. masses -- 1.2853 5.2327 2.8851 Frc consts -- 0.5015 2.0851 1.2440 IR Inten -- 51.7420 5.3783 28.4998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 12 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 13 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 14 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 18 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.4054 897.8458 945.4707 Red. masses -- 4.4399 1.6027 1.5384 Frc consts -- 2.0880 0.7612 0.8102 IR Inten -- 84.2248 16.5558 6.3043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 7 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 0.05 0.11 0.05 11 1 -0.25 0.07 0.10 0.22 0.00 -0.42 -0.10 0.04 0.12 12 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 13 1 -0.06 0.17 0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 14 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 15 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 17 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 18 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 25 26 27 A A A Frequencies -- 955.6312 962.5820 985.6934 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0070 1.4718 3.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 8 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 1 0.21 -0.06 -0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 12 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 13 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 14 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 18 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 19 1 -0.30 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5565 1058.0127 1106.3662 Red. masses -- 1.3831 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5357 19.8289 4.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.43 -0.20 0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 8 1 -0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 0.02 0.01 -0.03 0.00 0.02 0.01 11 1 -0.04 0.01 0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 12 1 -0.01 -0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 13 1 -0.06 0.04 0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 14 8 0.03 -0.05 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 15 16 0.03 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 17 6 0.01 0.02 -0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 18 1 -0.07 0.02 0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 19 1 -0.31 -0.08 0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9182 1178.5815 1194.4462 Red. masses -- 1.3698 11.5722 1.0587 Frc consts -- 1.0990 9.4708 0.8900 IR Inten -- 11.9572 266.7117 1.8172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 11 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 12 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 13 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 14 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 17 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 18 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4423 1301.9125 1322.5911 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0065 27.1129 23.0249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 8 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 11 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 12 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 13 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 18 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6688 1382.1754 1448.0754 Red. masses -- 1.9047 1.9545 6.5211 Frc consts -- 2.0746 2.2000 8.0566 IR Inten -- 7.2013 14.5126 16.7617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 12 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 13 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 14 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 18 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 19 1 -0.11 -0.08 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7812 1651.1371 1658.8470 Red. masses -- 8.3374 9.6260 9.8551 Frc consts -- 12.1511 15.4619 15.9781 IR Inten -- 140.3217 98.3696 18.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 12 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 13 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 14 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 18 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2880 2707.7581 2709.9443 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6618 34.8110 63.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.07 0.06 0.07 0.49 0.40 0.53 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 11 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 12 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.02 0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 18 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 19 1 0.00 0.02 0.00 -0.02 0.07 0.00 -0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8970 2746.8366 2756.4942 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5846 50.1951 71.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 12 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2207 2765.5656 2776.0284 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7896 IR Inten -- 225.1385 209.3048 112.1357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 0.29 0.28 0.33 8 1 0.13 0.13 0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 11 1 0.01 -0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 12 1 0.18 -0.05 0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 13 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 18 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 19 1 -0.03 0.11 0.00 0.06 -0.22 0.00 0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.327622612.291183048.83231 X 0.99981 0.00228 0.01922 Y -0.00237 0.99998 0.00494 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01124 0.69087 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.10 155.04 227.80 314.09 (Kelvin) 344.25 419.80 437.35 500.73 603.76 628.09 644.93 704.11 803.14 1017.95 1025.36 1075.48 1170.86 1183.21 1230.82 1285.41 1291.80 1360.32 1374.94 1384.94 1418.19 1497.13 1522.24 1591.81 1678.93 1695.71 1718.54 1829.32 1873.16 1902.91 1956.26 1988.64 2083.45 2262.88 2375.62 2386.71 2495.25 3895.86 3899.00 3947.85 3952.08 3965.98 3972.78 3979.03 3994.08 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.868 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857404D-44 -44.066814 -101.467590 Total V=0 0.400332D+17 16.602421 38.228486 Vib (Bot) 0.104658D-57 -57.980228 -133.504409 Vib (Bot) 1 0.312245D+01 0.494495 1.138617 Vib (Bot) 2 0.213982D+01 0.330376 0.760719 Vib (Bot) 3 0.190157D+01 0.279112 0.642680 Vib (Bot) 4 0.127752D+01 0.106368 0.244920 Vib (Bot) 5 0.906726D+00 -0.042524 -0.097916 Vib (Bot) 6 0.819787D+00 -0.086299 -0.198711 Vib (Bot) 7 0.654770D+00 -0.183911 -0.423471 Vib (Bot) 8 0.624227D+00 -0.204657 -0.471241 Vib (Bot) 9 0.530805D+00 -0.275065 -0.633360 Vib (Bot) 10 0.418548D+00 -0.378255 -0.870965 Vib (Bot) 11 0.397087D+00 -0.401114 -0.923599 Vib (Bot) 12 0.383112D+00 -0.416674 -0.959427 Vib (Bot) 13 0.338987D+00 -0.469817 -1.081793 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276850 Vib (V=0) 0.488660D+03 2.689007 6.191667 Vib (V=0) 1 0.366223D+01 0.563745 1.298072 Vib (V=0) 2 0.269746D+01 0.430954 0.992309 Vib (V=0) 3 0.246621D+01 0.392030 0.902681 Vib (V=0) 4 0.187188D+01 0.272278 0.626944 Vib (V=0) 5 0.153545D+01 0.186235 0.428822 Vib (V=0) 6 0.146023D+01 0.164423 0.378597 Vib (V=0) 7 0.132385D+01 0.121838 0.280542 Vib (V=0) 8 0.129979D+01 0.113872 0.262200 Vib (V=0) 9 0.122921D+01 0.089628 0.206376 Vib (V=0) 10 0.115206D+01 0.061475 0.141552 Vib (V=0) 11 0.113850D+01 0.056332 0.129709 Vib (V=0) 12 0.112990D+01 0.053040 0.122130 Vib (V=0) 13 0.110408D+01 0.043000 0.099012 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956973D+06 5.980899 13.771530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001085 -0.000000052 -0.000000217 2 6 0.000001784 0.000000778 -0.000000203 3 6 -0.000012578 -0.000000345 0.000007380 4 6 0.000005985 -0.000002884 -0.000006465 5 6 -0.000000796 0.000000419 0.000000808 6 6 -0.000000112 -0.000000014 0.000000079 7 1 -0.000002268 -0.000000314 0.000005442 8 1 0.000000003 -0.000000031 -0.000000077 9 1 0.000000060 -0.000000158 -0.000000327 10 6 0.000010502 0.000001906 -0.000007536 11 1 0.000000068 0.000000122 -0.000000092 12 1 -0.000000087 0.000000043 -0.000000107 13 1 0.000004259 -0.000001757 -0.000001487 14 8 0.000004924 0.000005232 -0.000006914 15 16 0.000000686 0.000003085 -0.000007735 16 8 0.000006481 0.000001848 -0.000000956 17 6 -0.000010278 0.000000011 0.000009727 18 1 0.000000654 -0.000000063 -0.000000635 19 1 -0.000008203 -0.000007826 0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012578 RMS 0.000004524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015796 RMS 0.000002739 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 --- -0.02604 0.00278 0.00624 0.00849 0.01078 Eigenvalues --- 0.01307 0.01468 0.01601 0.01882 0.01942 Eigenvalues --- 0.02127 0.02281 0.02338 0.02586 0.02850 Eigenvalues --- 0.03042 0.03100 0.03696 0.04319 0.05046 Eigenvalues --- 0.05546 0.05759 0.06612 0.08300 0.10321 Eigenvalues --- 0.10862 0.10946 0.11088 0.11168 0.13925 Eigenvalues --- 0.14805 0.15017 0.16397 0.23767 0.25918 Eigenvalues --- 0.26159 0.26236 0.27145 0.27328 0.27769 Eigenvalues --- 0.28035 0.32117 0.36391 0.39632 0.42077 Eigenvalues --- 0.44622 0.51089 0.60784 0.63170 0.64074 Eigenvalues --- 0.70799 Eigenvectors required to have negative eigenvalues: R18 R14 D29 D32 D20 1 -0.68160 -0.47640 -0.26936 -0.23613 0.18789 R19 D17 A22 R17 R9 1 -0.15327 0.15108 0.10599 0.10362 0.08535 Angle between quadratic step and forces= 52.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012866 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00002 -0.00002 2.75785 R7 2.59238 0.00001 0.00000 0.00003 0.00003 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58991 0.00000 0.00000 0.00002 0.00002 2.58993 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 4.43903 0.00002 0.00000 0.00018 0.00018 4.43921 R15 2.04578 0.00001 0.00000 0.00002 0.00002 2.04580 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.74749 0.00000 0.00000 0.00004 0.00004 2.74753 R18 3.92627 0.00000 0.00000 -0.00025 -0.00025 3.92602 R19 4.17102 0.00000 0.00000 0.00009 0.00009 4.17112 R20 2.69826 0.00000 0.00000 0.00001 0.00001 2.69828 R21 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A20 1.71902 0.00000 0.00000 0.00000 0.00000 1.71902 A21 2.12646 0.00000 0.00000 -0.00008 -0.00008 2.12638 A22 1.50476 0.00000 0.00000 -0.00003 -0.00003 1.50473 A23 1.94799 0.00000 0.00000 -0.00001 -0.00001 1.94797 A24 1.81093 0.00001 0.00000 0.00029 0.00029 1.81122 A25 2.12828 0.00000 0.00000 -0.00005 -0.00005 2.12823 A26 1.87634 0.00000 0.00000 -0.00010 -0.00010 1.87624 A27 1.68585 0.00000 0.00000 0.00002 0.00002 1.68587 A28 1.73551 0.00000 0.00000 0.00010 0.00010 1.73560 A29 2.24706 0.00000 0.00000 -0.00009 -0.00009 2.24697 A30 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A31 1.67303 0.00000 0.00000 0.00002 0.00002 1.67305 A32 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A33 1.72922 0.00000 0.00000 -0.00019 -0.00019 1.72903 A34 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 D1 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D2 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D5 -0.00484 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D6 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D10 -3.02990 0.00000 0.00000 0.00007 0.00007 -3.02983 D11 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D12 0.13124 0.00000 0.00000 0.00006 0.00006 0.13130 D13 -0.01405 0.00000 0.00000 -0.00002 -0.00002 -0.01407 D14 -3.02240 0.00000 0.00000 -0.00009 -0.00009 -3.02249 D15 3.00435 0.00000 0.00000 -0.00009 -0.00009 3.00427 D16 -0.00399 0.00000 0.00000 -0.00016 -0.00016 -0.00415 D17 -2.77233 0.00000 0.00000 0.00008 0.00008 -2.77225 D18 1.92266 0.00000 0.00000 0.00011 0.00011 1.92277 D19 -0.03337 -0.00001 0.00000 -0.00022 -0.00022 -0.03359 D20 0.49608 0.00000 0.00000 0.00014 0.00014 0.49622 D21 -1.09212 0.00000 0.00000 0.00018 0.00018 -1.09194 D22 -3.04814 -0.00001 0.00000 -0.00015 -0.00015 -3.04830 D23 0.02951 0.00000 0.00000 0.00003 0.00003 0.02953 D24 -3.12324 0.00000 0.00000 0.00003 0.00003 -3.12322 D25 3.03842 0.00000 0.00000 0.00010 0.00010 3.03852 D26 -0.11433 0.00000 0.00000 0.00009 0.00009 -0.11423 D27 2.90382 0.00000 0.00000 -0.00002 -0.00002 2.90380 D28 1.07869 0.00000 0.00000 0.00019 0.00019 1.07889 D29 -0.39426 0.00000 0.00000 -0.00002 -0.00002 -0.39428 D30 -0.10142 0.00000 0.00000 -0.00009 -0.00009 -0.10151 D31 -1.92655 0.00000 0.00000 0.00012 0.00012 -1.92643 D32 2.88368 0.00000 0.00000 -0.00009 -0.00009 2.88359 D33 -0.02041 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D34 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12319 D35 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D36 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D37 0.88422 0.00000 0.00000 -0.00009 -0.00009 0.88413 D38 -3.11014 0.00000 0.00000 -0.00015 -0.00015 -3.11029 D39 -1.25928 0.00000 0.00000 -0.00009 -0.00009 -1.25937 D40 1.02954 0.00000 0.00000 -0.00015 -0.00015 1.02939 D41 3.08073 0.00000 0.00000 -0.00007 -0.00007 3.08066 D42 -0.91363 0.00000 0.00000 -0.00014 -0.00014 -0.91376 D43 0.05968 0.00000 0.00000 0.00010 0.00010 0.05978 D44 -1.82040 0.00000 0.00000 -0.00001 -0.00001 -1.82042 D45 0.54829 0.00000 0.00000 0.00005 0.00005 0.54834 D46 -1.33179 0.00000 0.00000 -0.00006 -0.00006 -1.33185 D47 -0.98832 0.00000 0.00000 -0.00013 -0.00013 -0.98845 D48 3.13272 0.00000 0.00000 -0.00012 -0.00012 3.13261 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-7.037375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,15) 2.349 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4539 -DE/DX = 0.0 ! ! R18 R(14,17) 2.0777 -DE/DX = 0.0 ! ! R19 R(14,18) 2.2072 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6096 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3789 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6122 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1574 -DE/DX = 0.0 ! ! A11 A(3,4,17) 120.9038 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.689 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9987 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9936 -DE/DX = 0.0 ! ! A20 A(3,10,15) 98.4926 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.8375 -DE/DX = 0.0 ! ! A22 A(7,10,15) 86.2165 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6114 -DE/DX = 0.0 ! ! A24 A(15,10,19) 103.7587 -DE/DX = 0.0 ! ! A25 A(15,14,17) 121.9414 -DE/DX = 0.0 ! ! A26 A(15,14,18) 107.5066 -DE/DX = 0.0 ! ! A27 A(10,15,14) 96.592 -DE/DX = 0.0 ! ! A28 A(10,15,16) 99.4371 -DE/DX = 0.0 ! ! A29 A(14,15,16) 128.7471 -DE/DX = 0.0 ! ! A30 A(4,17,13) 122.1082 -DE/DX = 0.0 ! ! A31 A(4,17,14) 95.8576 -DE/DX = 0.0 ! ! A32 A(4,17,18) 124.0109 -DE/DX = 0.0 ! ! A33 A(13,17,14) 99.0768 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.3443 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1526 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9841 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2771 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6119 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6003 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4561 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5193 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.805 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -173.1706 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1368 -DE/DX = 0.0 ! ! D16 D(10,3,4,17) -0.2288 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8428 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 110.1603 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -1.9117 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 28.4233 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -62.5736 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -174.6457 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.6905 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -178.9487 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 174.0888 -DE/DX = 0.0 ! ! D26 D(17,4,5,11) -6.5504 -DE/DX = 0.0 ! ! D27 D(3,4,17,13) 166.3768 -DE/DX = 0.0 ! ! D28 D(3,4,17,14) 61.8047 -DE/DX = 0.0 ! ! D29 D(3,4,17,18) -22.5897 -DE/DX = 0.0 ! ! D30 D(5,4,17,13) -5.811 -DE/DX = 0.0 ! ! D31 D(5,4,17,14) -110.3831 -DE/DX = 0.0 ! ! D32 D(5,4,17,18) 165.2226 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.1697 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 178.9458 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.497 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.3876 -DE/DX = 0.0 ! ! D37 D(3,10,15,14) 50.6622 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -178.1978 -DE/DX = 0.0 ! ! D39 D(7,10,15,14) -72.1515 -DE/DX = 0.0 ! ! D40 D(7,10,15,16) 58.9885 -DE/DX = 0.0 ! ! D41 D(19,10,15,14) 176.5131 -DE/DX = 0.0 ! ! D42 D(19,10,15,16) -52.3469 -DE/DX = 0.0 ! ! D43 D(17,14,15,10) 3.4192 -DE/DX = 0.0 ! ! D44 D(17,14,15,16) -104.3013 -DE/DX = 0.0 ! ! D45 D(18,14,15,10) 31.4146 -DE/DX = 0.0 ! ! D46 D(18,14,15,16) -76.3059 -DE/DX = 0.0 ! ! D47 D(15,14,17,4) -56.6267 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 13:23:46 2017.