Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8280. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Endo\CP2215_SO2_endo_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -5.93074 2.79221 0. C -4.69914 2.47174 0.57165 C -3.64888 3.40428 0.55887 C -3.84167 4.6638 -0.03995 C -5.08207 4.97236 -0.61903 C -6.12365 4.04401 -0.59575 H -2.22322 1.98495 1.35912 H -6.74137 2.06499 0.012 H -4.54954 1.49281 1.02329 C -2.3245 3.06174 1.13774 C -2.75599 5.69968 -0.06323 H -5.23401 5.94086 -1.09446 H -7.08299 4.29048 -1.04685 H -2.78363 6.32258 0.85668 S -1.02795 3.57304 -0.0575 O -1.41237 5.19941 -0.10884 O -1.30544 2.88303 -1.31239 H -2.82675 6.35787 -0.95503 H -2.15139 3.59375 2.09181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3997 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4046 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4079 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4033 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5008 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3954 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.104 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8361 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.106 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4345 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.672 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4587 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1002 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.9465 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9522 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2562 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8654 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.8771 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6985 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.6663 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.6137 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5568 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6701 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.7693 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4387 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9208 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.64 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9473 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0277 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.636 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.1623 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 111.3954 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.7174 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.3688 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.4864 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.8586 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 115.9371 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.0497 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 104.1873 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3236 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 103.9351 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.3832 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.095 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 112.9529 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 123.616 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3192 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2662 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9489 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3636 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0613 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.619 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.5684 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0107 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3127 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.6229 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.2726 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.9624 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0712 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.2095 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.2569 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.4623 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 11.8033 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 133.2365 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -107.6241 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.5084 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -45.0751 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 74.0643 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.452 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.2768 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.8497 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.4215 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -87.5376 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 30.951 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 150.0243 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 91.7487 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -149.7628 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -30.6894 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.4486 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9937 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.281 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.2767 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 59.2823 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -57.5424 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -177.4975 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 65.6778 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -61.6815 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -178.5062 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -3.225 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 118.8721 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -126.6469 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -37.389 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 74.7452 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.930736 2.792208 0.000000 2 6 0 -4.699138 2.471742 0.571654 3 6 0 -3.648878 3.404280 0.558874 4 6 0 -3.841672 4.663799 -0.039951 5 6 0 -5.082068 4.972362 -0.619032 6 6 0 -6.123652 4.044014 -0.595749 7 1 0 -2.223220 1.984951 1.359124 8 1 0 -6.741374 2.064987 0.011995 9 1 0 -4.549539 1.492814 1.023290 10 6 0 -2.324503 3.061745 1.137736 11 6 0 -2.755993 5.699677 -0.063226 12 1 0 -5.234011 5.940863 -1.094464 13 1 0 -7.082994 4.290476 -1.046854 14 1 0 -2.783627 6.322581 0.856676 15 16 0 -1.027946 3.573044 -0.057503 16 8 0 -1.412371 5.199412 -0.108837 17 8 0 -1.305440 2.883030 -1.312391 18 1 0 -2.826755 6.357873 -0.955030 19 1 0 -2.151391 3.593746 2.091812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427725 1.404577 0.000000 4 C 2.805109 2.431959 1.407888 0.000000 5 C 2.420023 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804803 2.429090 1.395446 7 H 4.030454 2.643340 2.165039 3.428268 4.583747 8 H 1.089095 2.156246 3.414134 3.894200 3.406512 9 H 2.154821 1.088419 2.163464 3.418582 3.884336 10 C 3.791043 2.511462 1.485389 2.501065 3.786932 11 C 4.305388 3.820792 2.540295 1.500761 2.499706 12 H 3.405482 3.885465 3.417664 2.163677 1.089549 13 H 2.160650 3.407364 3.893181 3.414585 2.156781 14 H 4.806425 4.310381 3.058403 2.162165 3.046906 15 S 4.964913 3.884116 2.697719 3.017799 4.325426 16 O 5.120752 4.325054 2.944537 2.488600 3.711944 17 O 4.808740 3.903328 3.043852 3.350032 4.371381 18 H 4.822940 4.575871 3.419284 2.176537 2.668140 19 H 4.393357 3.171875 2.151340 2.923436 4.223520 6 7 8 9 10 6 C 0.000000 7 H 4.824380 0.000000 8 H 2.160435 4.715387 0.000000 9 H 3.407013 2.401404 2.480774 0.000000 10 C 4.289913 1.103973 4.665787 2.724964 0.000000 11 C 3.790241 4.013243 5.394432 4.700534 2.930389 12 H 2.153651 5.543843 4.303349 4.973784 4.662325 13 H 1.088382 5.892502 2.488105 4.304742 5.378239 14 H 4.296181 4.402448 5.874041 5.145178 3.304972 15 S 5.145653 2.440810 5.909511 4.230495 1.836051 16 O 4.875264 3.625623 6.183647 4.986221 2.637338 17 O 5.007657 2.964095 5.654429 4.232291 2.659615 18 H 4.043829 4.984176 5.889673 5.527254 3.936545 19 H 4.817114 1.769241 5.265993 3.362554 1.106008 11 12 13 14 15 11 C 0.000000 12 H 2.694846 0.000000 13 H 4.655782 2.478867 0.000000 14 H 1.111302 3.155477 5.122249 0.000000 15 S 2.740209 4.936885 6.177146 3.387933 0.000000 16 O 1.434457 4.015737 5.819107 2.018432 1.671972 17 O 3.405586 4.983122 5.952440 4.326708 1.458721 18 H 1.110650 2.447084 4.732667 1.812563 3.434609 19 H 3.073219 5.016359 5.887051 3.061343 2.425307 16 17 18 19 16 O 0.000000 17 O 2.612585 0.000000 18 H 2.014586 3.810071 0.000000 19 H 2.822618 3.579015 4.168904 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 2.823393 -0.914167 0.155671 2 6 0 1.608971 -1.421597 -0.306946 3 6 0 0.509631 -0.567261 -0.492410 4 6 0 0.635850 0.804754 -0.202941 5 6 0 1.859731 1.302792 0.269501 6 6 0 2.950142 0.449650 0.443921 7 1 0 -0.839665 -2.205214 -0.921249 8 1 0 3.672310 -1.581309 0.298462 9 1 0 1.511165 -2.484765 -0.518519 10 6 0 -0.796257 -1.102626 -0.955467 11 6 0 -0.504435 1.760075 -0.401426 12 1 0 1.960531 2.361444 0.506592 13 1 0 3.896298 0.843180 0.810663 14 1 0 -0.514030 2.154374 -1.440382 15 16 0 -2.114349 -0.397423 0.110556 16 8 0 -1.818706 1.214613 -0.220243 17 8 0 -1.795217 -0.763715 1.486002 18 1 0 -0.466321 2.609126 0.313559 19 1 0 -1.001484 -0.814986 -2.003512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720578 0.7881736 0.6593860 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 344.5170565819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087340340E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 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=1.27D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=7.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.54D-04 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.73D-05 Max=6.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.48D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.49D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.96D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.66D-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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111331 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125191 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164450 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 C 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 H 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 O 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 0.810778 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846204 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 C 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 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860764 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777253 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585865 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675150 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853550 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807120 Mulliken charges: 1 1 C -0.111147 2 C -0.194253 3 C 0.100499 4 C -0.111331 5 C -0.125191 6 C -0.164450 7 H 0.189222 8 H 0.145569 9 H 0.153796 10 C -0.609072 11 C -0.010965 12 H 0.147115 13 H 0.149910 14 H 0.139236 15 S 1.222747 16 O -0.585865 17 O -0.675150 18 H 0.146450 19 H 0.192880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034422 2 C -0.040457 3 C 0.100499 4 C -0.111331 5 C 0.021924 6 C -0.014540 10 C -0.226971 11 C 0.274721 15 S 1.222747 16 O -0.585865 17 O -0.675150 APT charges: 1 1 C -0.111147 2 C -0.194253 3 C 0.100499 4 C -0.111331 5 C -0.125191 6 C -0.164450 7 H 0.189222 8 H 0.145569 9 H 0.153796 10 C -0.609072 11 C -0.010965 12 H 0.147115 13 H 0.149910 14 H 0.139236 15 S 1.222747 16 O -0.585865 17 O -0.675150 18 H 0.146450 19 H 0.192880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034422 2 C -0.040457 3 C 0.100499 4 C -0.111331 5 C 0.021924 6 C -0.014540 10 C -0.226971 11 C 0.274721 15 S 1.222747 16 O -0.585865 17 O -0.675150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6183 Y= 0.1602 Z= -3.7746 Tot= 3.8282 N-N= 3.445170565819D+02 E-N=-6.173561142551D+02 KE=-3.445380132911D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.735 -0.297 97.831 10.866 -0.128 49.218 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 -0.000059164 0.000034075 0.000099226 2 6 -0.000042241 0.000027099 0.000033270 3 6 -0.000020871 -0.000043454 -0.000045577 4 6 0.000026910 -0.000000611 -0.000070501 5 6 -0.000027798 -0.000038016 -0.000018054 6 6 -0.000034224 0.000034323 0.000064120 7 1 -0.000002035 0.000006469 -0.000018046 8 1 0.000002678 0.000014024 0.000014381 9 1 -0.000003292 0.000005252 0.000004528 10 6 -0.000014451 -0.000083859 -0.000065864 11 6 0.000134251 0.000024077 -0.000184780 12 1 -0.000001834 -0.000005968 -0.000002718 13 1 0.000000900 0.000005083 0.000010991 14 1 0.000021036 -0.000099086 -0.000211097 15 16 0.000074406 -0.000019673 0.000052380 16 8 -0.000216866 0.000117863 0.000249506 17 8 0.000108987 0.000198395 -0.000022967 18 1 0.000058467 -0.000153646 0.000127029 19 1 -0.000004859 -0.000022345 -0.000015827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249506 RMS 0.000082181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263386 RMS 0.000093746 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00021 0.00461 0.00720 0.01146 0.01229 Eigenvalues --- 0.01648 0.01786 0.02284 0.02688 0.02777 Eigenvalues --- 0.02986 0.03505 0.03818 0.04195 0.04460 Eigenvalues --- 0.05623 0.06794 0.07569 0.08731 0.09120 Eigenvalues --- 0.09556 0.10918 0.10976 0.11054 0.11142 Eigenvalues --- 0.14722 0.15142 0.15678 0.15769 0.16319 Eigenvalues --- 0.16545 0.18860 0.20641 0.24458 0.25105 Eigenvalues --- 0.25357 0.25432 0.26358 0.26470 0.27404 Eigenvalues --- 0.27940 0.28135 0.34583 0.37930 0.40416 Eigenvalues --- 0.48532 0.49474 0.52717 0.53124 0.53675 Eigenvalues --- 0.68811 RFO step: Lambda=-2.38376108D-04 EMin= 2.14686091D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07212659 RMS(Int)= 0.00958017 Iteration 2 RMS(Cart)= 0.00971698 RMS(Int)= 0.00152601 Iteration 3 RMS(Cart)= 0.00012505 RMS(Int)= 0.00152214 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00152214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00157 -0.00122 2.63515 R2 2.64504 0.00000 0.00000 0.00037 0.00092 2.64596 R3 2.05809 -0.00001 0.00000 -0.00030 -0.00030 2.05779 R4 2.65427 0.00003 0.00000 0.00265 0.00246 2.65672 R5 2.05681 0.00000 0.00000 0.00028 0.00028 2.05709 R6 2.66052 -0.00002 0.00000 -0.00258 -0.00316 2.65736 R7 2.80698 0.00007 0.00000 0.00117 0.00222 2.80920 R8 2.65177 0.00003 0.00000 0.00354 0.00319 2.65496 R9 2.83603 0.00001 0.00000 0.00276 0.00172 2.83775 R10 2.63701 0.00000 0.00000 -0.00175 -0.00155 2.63546 R11 2.05895 0.00000 0.00000 0.00031 0.00031 2.05926 R12 2.05674 0.00000 0.00000 -0.00004 -0.00004 2.05671 R13 2.08621 -0.00001 0.00000 0.00106 0.00106 2.08727 R14 3.46963 0.00010 0.00000 -0.00863 -0.00742 3.46221 R15 2.09005 -0.00003 0.00000 0.00217 0.00217 2.09222 R16 2.10006 -0.00023 0.00000 0.00090 0.00090 2.10096 R17 2.71073 -0.00023 0.00000 -0.00471 -0.00592 2.70481 R18 2.09882 -0.00020 0.00000 0.00070 0.00070 2.09952 R19 3.15957 -0.00006 0.00000 -0.00055 -0.00081 3.15876 R20 2.75658 -0.00009 0.00000 0.00162 0.00162 2.75820 A1 2.09614 0.00000 0.00000 -0.00191 -0.00168 2.09446 A2 2.09346 0.00000 0.00000 0.00127 0.00115 2.09461 A3 2.09356 0.00000 0.00000 0.00065 0.00053 2.09409 A4 2.09887 0.00001 0.00000 0.00343 0.00290 2.10177 A5 2.09205 -0.00001 0.00000 -0.00140 -0.00114 2.09091 A6 2.09225 0.00000 0.00000 -0.00201 -0.00175 2.09050 A7 2.08913 -0.00001 0.00000 -0.00125 -0.00120 2.08793 A8 2.10602 0.00008 0.00000 -0.01313 -0.01091 2.09511 A9 2.08765 -0.00007 0.00000 0.01478 0.01240 2.10006 A10 2.08666 0.00000 0.00000 -0.00261 -0.00161 2.08505 A11 2.12354 -0.00007 0.00000 0.02458 0.02019 2.14373 A12 2.07291 0.00007 0.00000 -0.02200 -0.01860 2.05431 A13 2.10205 0.00001 0.00000 0.00353 0.00269 2.10475 A14 2.09301 0.00000 0.00000 -0.00171 -0.00130 2.09172 A15 2.08811 -0.00001 0.00000 -0.00180 -0.00139 2.08672 A16 2.09348 -0.00001 0.00000 -0.00120 -0.00112 2.09235 A17 2.09488 0.00000 0.00000 0.00045 0.00041 2.09529 A18 2.09481 0.00000 0.00000 0.00076 0.00072 2.09553 A19 1.96587 -0.00005 0.00000 -0.00415 -0.00359 1.96228 A20 1.88779 0.00022 0.00000 0.01909 0.01836 1.90614 A21 1.94422 -0.00007 0.00000 -0.00779 -0.00800 1.93621 A22 1.91493 0.00005 0.00000 -0.00082 -0.00027 1.91466 A23 1.85649 0.00003 0.00000 -0.00089 -0.00101 1.85548 A24 1.89344 -0.00018 0.00000 -0.00609 -0.00620 1.88725 A25 1.93485 -0.00010 0.00000 -0.00236 -0.00037 1.93448 A26 2.02348 0.00023 0.00000 0.01726 0.00961 2.03310 A27 1.95564 0.00004 0.00000 -0.01090 -0.00952 1.94612 A28 1.81841 -0.00017 0.00000 -0.01821 -0.01620 1.80221 A29 1.90806 0.00001 0.00000 0.00064 0.00017 1.90823 A30 1.81401 -0.00003 0.00000 0.01359 0.01648 1.83049 A31 1.69966 -0.00009 0.00000 -0.01044 -0.01448 1.68518 A32 1.86916 0.00026 0.00000 0.00733 0.00761 1.87677 A33 1.97140 -0.00016 0.00000 -0.00584 -0.00530 1.96610 A34 2.15751 0.00002 0.00000 -0.00446 -0.01312 2.14439 D1 0.00557 0.00007 0.00000 0.00141 0.00151 0.00708 D2 -3.12879 0.00000 0.00000 -0.00151 -0.00141 -3.13019 D3 3.14070 0.00005 0.00000 0.00221 0.00224 -3.14024 D4 0.00635 -0.00002 0.00000 -0.00071 -0.00068 0.00567 D5 0.00107 -0.00002 0.00000 -0.00063 -0.00063 0.00044 D6 3.13494 -0.00002 0.00000 0.00057 0.00049 3.13543 D7 -3.13406 0.00000 0.00000 -0.00143 -0.00137 -3.13543 D8 -0.00019 0.00000 0.00000 -0.00024 -0.00024 -0.00043 D9 -0.00546 -0.00004 0.00000 -0.00044 -0.00051 -0.00597 D10 -3.11756 -0.00008 0.00000 -0.01625 -0.01605 -3.13360 D11 3.12890 0.00002 0.00000 0.00248 0.00241 3.13131 D12 0.01680 -0.00002 0.00000 -0.01333 -0.01313 0.00367 D13 -0.00124 -0.00003 0.00000 -0.00130 -0.00134 -0.00259 D14 3.12780 -0.00008 0.00000 -0.00411 -0.00371 3.12409 D15 3.11117 0.00001 0.00000 0.01387 0.01384 3.12501 D16 -0.04298 -0.00004 0.00000 0.01107 0.01148 -0.03150 D17 0.20601 0.00006 0.00000 0.07623 0.07634 0.28235 D18 2.32542 0.00024 0.00000 0.08571 0.08644 2.41185 D19 -1.87839 0.00011 0.00000 0.08567 0.08558 -1.79281 D20 -2.90612 0.00002 0.00000 0.06070 0.06093 -2.84519 D21 -0.78671 0.00020 0.00000 0.07017 0.07102 -0.71569 D22 1.29267 0.00007 0.00000 0.07013 0.07017 1.36283 D23 0.00789 0.00008 0.00000 0.00210 0.00223 0.01012 D24 -3.12897 0.00000 0.00000 -0.00026 -0.00012 -3.12909 D25 -3.12152 0.00013 0.00000 0.00449 0.00420 -3.11732 D26 0.02481 0.00005 0.00000 0.00214 0.00185 0.02666 D27 -1.52782 -0.00003 0.00000 -0.17095 -0.17058 -1.69840 D28 0.54020 -0.00017 0.00000 -0.18460 -0.18546 0.35474 D29 2.61842 -0.00001 0.00000 -0.16234 -0.16385 2.45456 D30 1.60132 -0.00009 0.00000 -0.17360 -0.17279 1.42852 D31 -2.61385 -0.00022 0.00000 -0.18726 -0.18767 -2.80152 D32 -0.53563 -0.00006 0.00000 -0.16500 -0.16606 -0.70170 D33 -0.00783 -0.00005 0.00000 -0.00114 -0.00125 -0.00908 D34 3.14148 -0.00006 0.00000 -0.00233 -0.00237 3.13911 D35 3.12904 0.00002 0.00000 0.00121 0.00110 3.13014 D36 -0.00483 0.00002 0.00000 0.00001 -0.00003 -0.00486 D37 1.03467 -0.00014 0.00000 -0.00745 -0.00885 1.02583 D38 -1.00430 -0.00001 0.00000 0.00098 0.00063 -1.00368 D39 -3.09792 -0.00003 0.00000 -0.00080 -0.00150 -3.09942 D40 1.14629 0.00011 0.00000 0.00763 0.00797 1.15426 D41 -1.07655 -0.00007 0.00000 -0.00572 -0.00630 -1.08284 D42 -3.11552 0.00006 0.00000 0.00271 0.00317 -3.11235 D43 -0.05629 0.00021 0.00000 0.26529 0.26468 0.20839 D44 2.07471 0.00010 0.00000 0.25938 0.25807 2.33278 D45 -2.21041 0.00004 0.00000 0.25834 0.25823 -1.95217 D46 -0.65256 -0.00001 0.00000 -0.16681 -0.16549 -0.81805 D47 1.30455 0.00019 0.00000 -0.16567 -0.16581 1.13874 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.315592 0.001800 NO RMS Displacement 0.077521 0.001200 NO Predicted change in Energy=-1.762654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.946360 2.802382 0.026550 2 6 0 -4.707563 2.468088 0.572577 3 6 0 -3.644481 3.387541 0.541698 4 6 0 -3.833145 4.648792 -0.050827 5 6 0 -5.082383 4.971115 -0.607051 6 6 0 -6.135153 4.057396 -0.564895 7 1 0 -2.221783 1.929772 1.272255 8 1 0 -6.765562 2.085536 0.055233 9 1 0 -4.561328 1.487502 1.022070 10 6 0 -2.324438 3.018540 1.117199 11 6 0 -2.755026 5.692757 -0.103893 12 1 0 -5.231967 5.942275 -1.078168 13 1 0 -7.100012 4.316956 -0.996411 14 1 0 -2.873846 6.426368 0.722996 15 16 0 -0.994751 3.612165 0.005345 16 8 0 -1.410162 5.230405 0.058167 17 8 0 -1.220964 3.016382 -1.307758 18 1 0 -2.756558 6.230756 -1.075962 19 1 0 -2.179821 3.488872 2.108999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394460 0.000000 3 C 2.430316 1.405877 0.000000 4 C 2.807294 2.430784 1.406214 0.000000 5 C 2.418949 2.792339 2.427941 1.404945 0.000000 6 C 1.400182 2.420280 2.806546 2.431718 1.394627 7 H 4.023146 2.637885 2.163994 3.426384 4.578711 8 H 1.088936 2.156236 3.416579 3.896229 3.405626 9 H 2.153667 1.088566 2.163680 3.416887 3.880863 10 C 3.788741 2.505772 1.486565 2.509623 3.793659 11 C 4.307656 3.829948 2.553809 1.501672 2.488077 12 H 3.404364 3.882001 3.416247 2.164539 1.089714 13 H 2.161318 3.406443 3.894906 3.417114 2.156468 14 H 4.801944 4.364989 3.140258 2.163061 2.960477 15 S 5.017434 3.926275 2.712785 3.022290 4.350921 16 O 5.145230 4.332189 2.936346 2.494193 3.740982 17 O 4.914830 3.999082 3.071104 3.326880 4.384351 18 H 4.810834 4.547722 3.389558 2.170841 2.686267 19 H 4.358289 3.129228 2.147540 2.956983 4.242504 6 7 8 9 10 6 C 0.000000 7 H 4.818337 0.000000 8 H 2.161066 4.706521 0.000000 9 H 3.405838 2.394091 2.480134 0.000000 10 C 4.293042 1.104534 4.660671 2.712343 0.000000 11 C 3.783145 4.042052 5.396459 4.713246 2.971180 12 H 2.152200 5.539483 4.302435 4.970489 4.671358 13 H 1.088362 5.885798 2.489387 4.304067 5.381388 14 H 4.231644 4.576707 5.868065 5.227757 3.474269 15 S 5.191063 2.437440 5.969536 4.274155 1.832125 16 O 4.908125 3.609281 6.210517 4.986810 2.617212 17 O 5.077875 2.973016 5.785049 4.350127 2.664221 18 H 4.049640 4.929358 5.876612 5.491575 3.913441 19 H 4.808074 1.769942 5.216927 3.295220 1.107156 11 12 13 14 15 11 C 0.000000 12 H 2.673333 0.000000 13 H 4.644171 2.477487 0.000000 14 H 1.111778 3.006538 5.026576 0.000000 15 S 2.727520 4.955544 6.226915 3.459157 0.000000 16 O 1.431325 4.050211 5.858406 2.003671 1.671543 17 O 3.311438 4.970082 6.029232 4.299302 1.459578 18 H 1.111019 2.492163 4.747058 1.813360 3.336196 19 H 3.175667 5.049041 5.876868 3.321379 2.417634 16 17 18 19 16 O 0.000000 17 O 2.608342 0.000000 18 H 2.024779 3.569871 0.000000 19 H 2.798432 3.580067 4.241996 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 2.858660 -0.894663 0.149201 2 6 0 1.638738 -1.427281 -0.266281 3 6 0 0.519702 -0.593829 -0.438348 4 6 0 0.633175 0.784155 -0.181986 5 6 0 1.864368 1.308361 0.246084 6 6 0 2.972647 0.477030 0.406060 7 1 0 -0.814017 -2.269339 -0.749364 8 1 0 3.721464 -1.546177 0.279126 9 1 0 1.551063 -2.495811 -0.454780 10 6 0 -0.779357 -1.172156 -0.871772 11 6 0 -0.508579 1.742603 -0.363082 12 1 0 1.956180 2.373364 0.457780 13 1 0 3.922913 0.892638 0.735904 14 1 0 -0.444068 2.252842 -1.348752 15 16 0 -2.134006 -0.400228 0.090379 16 8 0 -1.822751 1.175545 -0.372349 17 8 0 -1.858571 -0.635665 1.504265 18 1 0 -0.532477 2.504884 0.444829 19 1 0 -0.962498 -0.973119 -1.945382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0092626 0.7761980 0.6509096 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 344.2632626445 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.016999 0.003039 -0.000911 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774175067130E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9978 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 0.000098801 0.000170437 -0.000047410 2 6 -0.000060519 0.000004242 0.000005415 3 6 0.000290049 -0.000402579 0.000197149 4 6 -0.000631892 0.000346881 0.000210834 5 6 -0.000095481 -0.000060036 0.000028550 6 6 0.000080611 -0.000178451 0.000048226 7 1 -0.000050502 0.000055018 -0.000081127 8 1 0.000008307 0.000017264 0.000002897 9 1 -0.000005190 0.000020603 -0.000011757 10 6 -0.000227406 -0.000442270 -0.000121603 11 6 -0.000045556 0.000431853 -0.000427311 12 1 0.000021661 -0.000022810 0.000024166 13 1 0.000011150 -0.000016596 0.000015071 14 1 -0.000021066 0.000033711 -0.000090938 15 16 0.000281129 -0.000844827 0.000333108 16 8 0.000338801 0.000973148 0.000045200 17 8 -0.000014381 0.000072285 -0.000108489 18 1 0.000031741 -0.000113390 -0.000016641 19 1 -0.000010258 -0.000044485 -0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973148 RMS 0.000251577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023267 RMS 0.000167227 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.09D-04 DEPred=-1.76D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 5.0454D-01 2.0771D+00 Trust test= 1.18D+00 RLast= 6.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00006 0.00427 0.00769 0.01180 0.01231 Eigenvalues --- 0.01719 0.01809 0.02284 0.02696 0.02776 Eigenvalues --- 0.03007 0.03470 0.03935 0.04205 0.04487 Eigenvalues --- 0.05542 0.06788 0.07557 0.08731 0.09117 Eigenvalues --- 0.09546 0.10919 0.10986 0.11054 0.11142 Eigenvalues --- 0.14702 0.15139 0.15692 0.15870 0.16347 Eigenvalues --- 0.16671 0.19681 0.20673 0.24797 0.25120 Eigenvalues --- 0.25428 0.25680 0.26356 0.26473 0.27516 Eigenvalues --- 0.27985 0.28136 0.34865 0.39727 0.40396 Eigenvalues --- 0.48556 0.51159 0.52941 0.53240 0.53700 Eigenvalues --- 0.68800 Eigenvalue 1 is 6.16D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.38041 0.37415 0.37169 -0.27662 -0.26910 D27 D29 D30 D32 D47 1 -0.25480 -0.24823 -0.24727 -0.24070 -0.23700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.44153761D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.99523 -2.99523 Iteration 1 RMS(Cart)= 0.11481019 RMS(Int)= 0.28977542 Iteration 2 RMS(Cart)= 0.10207683 RMS(Int)= 0.21951482 Iteration 3 RMS(Cart)= 0.07669835 RMS(Int)= 0.15517099 Iteration 4 RMS(Cart)= 0.07035211 RMS(Int)= 0.09876204 Iteration 5 RMS(Cart)= 0.06030555 RMS(Int)= 0.06123910 Iteration 6 RMS(Cart)= 0.03492794 RMS(Int)= 0.05090203 Iteration 7 RMS(Cart)= 0.00451037 RMS(Int)= 0.05073697 Iteration 8 RMS(Cart)= 0.00142872 RMS(Int)= 0.05070151 Iteration 9 RMS(Cart)= 0.00073815 RMS(Int)= 0.05068896 Iteration 10 RMS(Cart)= 0.00038462 RMS(Int)= 0.05068382 Iteration 11 RMS(Cart)= 0.00020072 RMS(Int)= 0.05068153 Iteration 12 RMS(Cart)= 0.00010492 RMS(Int)= 0.05068044 Iteration 13 RMS(Cart)= 0.00005488 RMS(Int)= 0.05067990 Iteration 14 RMS(Cart)= 0.00002872 RMS(Int)= 0.05067963 Iteration 15 RMS(Cart)= 0.00001504 RMS(Int)= 0.05067949 Iteration 16 RMS(Cart)= 0.00000787 RMS(Int)= 0.05067942 Iteration 17 RMS(Cart)= 0.00000412 RMS(Int)= 0.05067938 Iteration 18 RMS(Cart)= 0.00000216 RMS(Int)= 0.05067936 Iteration 19 RMS(Cart)= 0.00000113 RMS(Int)= 0.05067935 Iteration 20 RMS(Cart)= 0.00000059 RMS(Int)= 0.05067934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63515 -0.00013 -0.00366 -0.00284 0.00573 2.64088 R2 2.64596 -0.00021 0.00275 0.00115 0.02250 2.66846 R3 2.05779 -0.00002 -0.00090 -0.00047 -0.00137 2.05642 R4 2.65672 -0.00007 0.00736 0.00531 0.00639 2.66311 R5 2.05709 -0.00002 0.00084 0.00059 0.00143 2.05852 R6 2.65736 0.00055 -0.00948 -0.00581 -0.02599 2.63137 R7 2.80920 -0.00019 0.00666 0.00471 0.05946 2.86866 R8 2.65496 -0.00003 0.00956 0.00605 0.00326 2.65823 R9 2.83775 0.00056 0.00516 0.00641 -0.02803 2.80972 R10 2.63546 -0.00004 -0.00463 -0.00323 -0.00159 2.63387 R11 2.05926 -0.00003 0.00094 0.00048 0.00141 2.06068 R12 2.05671 -0.00002 -0.00012 -0.00006 -0.00018 2.05653 R13 2.08727 -0.00007 0.00317 0.00262 0.00580 2.09306 R14 3.46221 0.00013 -0.02222 -0.01688 -0.00622 3.45600 R15 2.09222 -0.00003 0.00650 0.00459 0.01109 2.10331 R16 2.10096 -0.00004 0.00269 0.00231 0.00500 2.10596 R17 2.70481 0.00052 -0.01773 -0.01040 -0.06970 2.63511 R18 2.09952 -0.00004 0.00209 0.00352 0.00561 2.10513 R19 3.15876 0.00102 -0.00243 0.01729 -0.00148 3.15728 R20 2.75820 0.00007 0.00485 0.00537 0.01023 2.76843 A1 2.09446 0.00009 -0.00503 -0.00316 0.00081 2.09527 A2 2.09461 -0.00004 0.00345 0.00219 0.00114 2.09575 A3 2.09409 -0.00005 0.00160 0.00098 -0.00193 2.09216 A4 2.10177 0.00001 0.00870 0.00628 -0.00147 2.10030 A5 2.09091 -0.00001 -0.00341 -0.00274 0.00198 2.09289 A6 2.09050 0.00000 -0.00525 -0.00353 -0.00055 2.08995 A7 2.08793 -0.00005 -0.00360 -0.00339 -0.00951 2.07842 A8 2.09511 -0.00016 -0.03268 -0.02706 0.00702 2.10213 A9 2.10006 0.00022 0.03715 0.03076 0.00046 2.10052 A10 2.08505 -0.00013 -0.00482 -0.00276 0.02756 2.11261 A11 2.14373 0.00006 0.06047 0.04138 -0.04830 2.09544 A12 2.05431 0.00007 -0.05572 -0.03819 0.02077 2.07508 A13 2.10475 0.00002 0.00807 0.00546 -0.01470 2.09004 A14 2.09172 -0.00003 -0.00388 -0.00317 0.00706 2.09877 A15 2.08672 0.00001 -0.00416 -0.00230 0.00765 2.09437 A16 2.09235 0.00007 -0.00336 -0.00234 -0.00270 2.08966 A17 2.09529 -0.00005 0.00122 0.00072 0.00043 2.09572 A18 2.09553 -0.00002 0.00216 0.00163 0.00228 2.09781 A19 1.96228 -0.00001 -0.01076 -0.00977 0.00317 1.96545 A20 1.90614 0.00001 0.05498 0.03827 0.05659 1.96273 A21 1.93621 -0.00004 -0.02397 -0.01611 -0.04549 1.89072 A22 1.91466 0.00007 -0.00082 -0.00223 0.01007 1.92473 A23 1.85548 0.00002 -0.00301 -0.00190 -0.00941 1.84607 A24 1.88725 -0.00006 -0.01857 -0.00974 -0.01992 1.86733 A25 1.93448 0.00001 -0.00110 0.00729 0.09629 2.03077 A26 2.03310 -0.00004 0.02880 0.00687 -0.20474 1.82836 A27 1.94612 -0.00001 -0.02851 -0.02462 -0.03669 1.90942 A28 1.80221 -0.00007 -0.04852 -0.03110 0.01703 1.81924 A29 1.90823 0.00001 0.00050 0.00160 -0.00913 1.89910 A30 1.83049 0.00009 0.04935 0.04111 0.14671 1.97720 A31 1.68518 0.00031 -0.04337 -0.02801 -0.19539 1.48979 A32 1.87677 -0.00004 0.02280 0.01118 -0.00244 1.87434 A33 1.96610 -0.00024 -0.01588 -0.01835 -0.02279 1.94330 A34 2.14439 -0.00030 -0.03929 -0.05048 -0.33721 1.80718 D1 0.00708 0.00002 0.00452 -0.00753 -0.00519 0.00189 D2 -3.13019 0.00003 -0.00422 -0.00877 -0.01918 3.13381 D3 -3.14024 0.00000 0.00671 -0.00450 0.00336 -3.13688 D4 0.00567 0.00001 -0.00202 -0.00574 -0.01063 -0.00496 D5 0.00044 -0.00001 -0.00190 0.00550 0.00640 0.00684 D6 3.13543 -0.00002 0.00147 0.00676 0.01033 -3.13742 D7 -3.13543 0.00000 -0.00410 0.00246 -0.00214 -3.13757 D8 -0.00043 0.00000 -0.00073 0.00373 0.00179 0.00136 D9 -0.00597 0.00000 -0.00153 0.00015 -0.00426 -0.01023 D10 -3.13360 0.00005 -0.04806 -0.02565 -0.08782 3.06176 D11 3.13131 -0.00001 0.00722 0.00139 0.00971 3.14102 D12 0.00367 0.00004 -0.03932 -0.02441 -0.07384 -0.07017 D13 -0.00259 -0.00003 -0.00403 0.00918 0.01260 0.01001 D14 3.12409 0.00011 -0.01110 0.04367 0.03912 -3.11997 D15 3.12501 -0.00008 0.04145 0.03458 0.09613 -3.06205 D16 -0.03150 0.00005 0.03438 0.06908 0.12265 0.09115 D17 0.28235 0.00002 0.22865 0.15791 0.39343 0.67578 D18 2.41185 0.00012 0.25889 0.17550 0.45149 2.86334 D19 -1.79281 0.00003 0.25633 0.17781 0.43308 -1.35974 D20 -2.84519 0.00007 0.18249 0.13220 0.30889 -2.53630 D21 -0.71569 0.00017 0.21273 0.14980 0.36695 -0.34874 D22 1.36283 0.00008 0.21016 0.15211 0.34854 1.71137 D23 0.01012 0.00003 0.00669 -0.01126 -0.01149 -0.00137 D24 -3.12909 0.00004 -0.00035 -0.00968 -0.01289 3.14120 D25 -3.11732 -0.00009 0.01258 -0.04466 -0.03712 3.12875 D26 0.02666 -0.00009 0.00554 -0.04308 -0.03852 -0.01186 D27 -1.69840 -0.00017 -0.51094 -0.42729 -0.90553 -2.60393 D28 0.35474 -0.00028 -0.55550 -0.45785 -0.96072 -0.60598 D29 2.45456 -0.00019 -0.49078 -0.41733 -0.93565 1.51891 D30 1.42852 -0.00004 -0.51756 -0.39310 -0.87950 0.54902 D31 -2.80152 -0.00015 -0.56212 -0.42366 -0.93470 2.54697 D32 -0.70170 -0.00006 -0.49740 -0.38314 -0.90963 -1.61132 D33 -0.00908 -0.00001 -0.00373 0.00394 0.00197 -0.00711 D34 3.13911 -0.00001 -0.00710 0.00267 -0.00196 3.13715 D35 3.13014 -0.00002 0.00329 0.00236 0.00337 3.13351 D36 -0.00486 -0.00002 -0.00008 0.00110 -0.00056 -0.00542 D37 1.02583 -0.00016 -0.02649 -0.04076 -0.11420 0.91163 D38 -1.00368 -0.00002 0.00188 -0.01254 -0.02078 -1.02445 D39 -3.09942 -0.00012 -0.00450 -0.02910 -0.06253 3.12124 D40 1.15426 0.00003 0.02387 -0.00088 0.03089 1.18516 D41 -1.08284 -0.00009 -0.01886 -0.03793 -0.07940 -1.16224 D42 -3.11235 0.00005 0.00951 -0.00971 0.01403 -3.09832 D43 0.20839 0.00007 0.79278 0.59462 1.28104 1.48943 D44 2.33278 0.00001 0.77299 0.58508 1.29839 -2.65201 D45 -1.95217 0.00003 0.77347 0.59004 1.36176 -0.59042 D46 -0.81805 0.00010 -0.49567 -0.34856 -0.72618 -1.54423 D47 1.13874 0.00014 -0.49664 -0.35532 -0.81769 0.32105 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 1.754183 0.001800 NO RMS Displacement 0.405336 0.001200 NO Predicted change in Energy=-1.252506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.018472 2.853618 0.143091 2 6 0 -4.746034 2.449802 0.556388 3 6 0 -3.647067 3.323390 0.433413 4 6 0 -3.845321 4.587361 -0.116152 5 6 0 -5.121727 5.003896 -0.535691 6 6 0 -6.208820 4.141729 -0.403289 7 1 0 -2.057222 1.856117 0.812388 8 1 0 -6.864915 2.177196 0.244061 9 1 0 -4.603046 1.458299 0.984288 10 6 0 -2.285469 2.927607 0.975459 11 6 0 -2.696143 5.516207 -0.281452 12 1 0 -5.262347 5.996804 -0.964023 13 1 0 -7.200235 4.458047 -0.721673 14 1 0 -2.924583 6.604305 -0.205277 15 16 0 -0.938644 3.970919 0.310478 16 8 0 -1.872756 5.261149 0.814649 17 8 0 -0.959283 3.835486 -1.148092 18 1 0 -2.200217 5.320925 -1.259658 19 1 0 -2.293003 3.070743 2.079215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397491 0.000000 3 C 2.434858 1.409257 0.000000 4 C 2.792071 2.415109 1.392461 0.000000 5 C 2.426643 2.803066 2.436777 1.406672 0.000000 6 C 1.412088 2.433791 2.816438 2.422223 1.393784 7 H 4.139381 2.765449 2.196388 3.393991 4.595326 8 H 1.088212 2.159055 3.421134 3.880283 3.411297 9 H 2.158231 1.089323 2.167008 3.402373 3.892381 10 C 3.825393 2.541318 1.518028 2.525774 3.826083 11 C 4.278726 3.782442 2.494742 1.486839 2.492099 12 H 3.417169 3.893514 3.421856 2.171032 1.090462 13 H 2.172227 3.419004 3.904699 3.411573 2.157021 14 H 4.874543 4.599751 3.419695 2.218956 2.738234 15 S 5.203945 4.107370 2.787466 3.001797 4.391040 16 O 4.840884 4.028162 2.654888 2.282847 3.527805 17 O 5.312872 4.377768 3.160314 3.155857 4.366481 18 H 4.757561 4.245298 2.991657 2.133563 3.026526 19 H 4.204146 2.953291 2.146155 3.086982 4.310046 6 7 8 9 10 6 C 0.000000 7 H 4.892613 0.000000 8 H 2.170002 4.851804 0.000000 9 H 3.421210 2.582446 2.486122 0.000000 10 C 4.332173 1.107601 4.697807 2.744105 0.000000 11 C 3.773981 3.873108 5.366919 4.658863 2.906773 12 H 2.156742 5.529354 4.314753 4.982833 4.695036 13 H 1.088269 5.964392 2.499472 4.319049 5.420095 14 H 4.109708 4.932874 5.943687 5.541993 3.914168 15 S 5.321034 2.444487 6.192136 4.493899 1.828835 16 O 4.640897 3.410025 5.895590 4.684541 2.375207 17 O 5.310946 2.994470 6.290032 4.845108 2.663171 18 H 4.265298 4.039643 5.822681 5.072353 3.275818 19 H 4.758514 1.770807 5.006855 3.022439 1.113024 11 12 13 14 15 11 C 0.000000 12 H 2.698570 0.000000 13 H 4.647617 2.486346 0.000000 14 H 1.114426 2.531777 4.811891 0.000000 15 S 2.413939 4.941961 6.364759 3.338365 0.000000 16 O 1.394438 3.897973 5.602436 1.987626 1.670763 17 O 2.567600 4.818873 6.286406 3.523871 1.464990 18 H 1.113986 3.149739 5.102369 1.812040 2.424750 19 H 3.422801 5.161408 5.818119 4.254863 2.402714 16 17 18 19 16 O 0.000000 17 O 2.592161 0.000000 18 H 2.100846 1.938787 0.000000 19 H 2.563906 3.574794 4.027406 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 2.971861 -0.783316 0.131630 2 6 0 1.746947 -1.439389 -0.017152 3 6 0 0.551704 -0.700237 -0.122289 4 6 0 0.608087 0.689837 -0.063441 5 6 0 1.835548 1.360360 0.086447 6 6 0 3.017261 0.627223 0.179708 7 1 0 -0.853039 -2.365739 0.155053 8 1 0 3.892693 -1.358156 0.208007 9 1 0 1.715250 -2.527356 -0.061281 10 6 0 -0.767008 -1.403895 -0.387379 11 6 0 -0.642445 1.490027 -0.144417 12 1 0 1.864736 2.449534 0.130672 13 1 0 3.971312 1.138679 0.291647 14 1 0 -0.555348 2.498119 -0.611439 15 16 0 -2.210863 -0.341142 -0.026163 16 8 0 -1.464107 0.777609 -1.017223 17 8 0 -2.123659 0.052133 1.382356 18 1 0 -1.076253 1.602886 0.875405 19 1 0 -0.815153 -1.661289 -1.469161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2865914 0.7556839 0.6456767 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 347.5862926629 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995136 0.097171 0.015753 -0.003690 Ang= 11.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524454653334E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 0.9985 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 0.003409558 0.007078429 -0.002471330 2 6 -0.000526370 0.000961168 -0.000082918 3 6 0.010755143 -0.014803989 0.010572040 4 6 -0.022713036 0.007200502 -0.010958815 5 6 -0.002484724 -0.004239093 0.000272071 6 6 0.001790258 -0.007726269 0.002960887 7 1 -0.003358207 0.002033748 -0.001352688 8 1 0.000390235 0.000469489 -0.000204027 9 1 -0.000175510 0.000790286 -0.000604770 10 6 -0.009733954 -0.017293762 -0.002261377 11 6 -0.030280635 0.031794883 -0.010407378 12 1 0.000583905 -0.001097299 0.000723195 13 1 0.000405323 -0.000729061 0.000450210 14 1 -0.003482302 -0.002994953 -0.001586831 15 16 0.019943878 -0.040967174 0.021646204 16 8 0.029917767 0.031715284 0.010603839 17 8 0.006939885 -0.000415097 -0.006041447 18 1 -0.001046589 0.008270426 -0.009577067 19 1 -0.000334626 -0.000047518 -0.001679797 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967174 RMS 0.012273692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048344147 RMS 0.009865542 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 DE= 2.50D-02 DEPred=-1.25D-04 R=-1.99D+02 Trust test=-1.99D+02 RLast= 3.56D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54151. Iteration 1 RMS(Cart)= 0.11290622 RMS(Int)= 0.11618218 Iteration 2 RMS(Cart)= 0.07576269 RMS(Int)= 0.05121021 Iteration 3 RMS(Cart)= 0.05544596 RMS(Int)= 0.01213061 Iteration 4 RMS(Cart)= 0.00396918 RMS(Int)= 0.01159100 Iteration 5 RMS(Cart)= 0.00004167 RMS(Int)= 0.01159096 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.01159096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64088 -0.00477 -0.00310 0.00000 -0.00586 2.63501 R2 2.66846 -0.00921 -0.01218 0.00000 -0.01647 2.65199 R3 2.05642 -0.00061 0.00074 0.00000 0.00074 2.05716 R4 2.66311 -0.00360 -0.00346 0.00000 -0.00197 2.66114 R5 2.05852 -0.00098 -0.00077 0.00000 -0.00077 2.05775 R6 2.63137 0.02633 0.01407 0.00000 0.01662 2.64799 R7 2.86866 -0.00178 -0.03220 0.00000 -0.04197 2.82669 R8 2.65823 -0.00131 -0.00177 0.00000 0.00097 2.65920 R9 2.80972 0.02311 0.01518 0.00000 0.02285 2.83257 R10 2.63387 -0.00106 0.00086 0.00000 -0.00064 2.63323 R11 2.06068 -0.00136 -0.00077 0.00000 -0.00077 2.05991 R12 2.05653 -0.00071 0.00009 0.00000 0.00009 2.05663 R13 2.09306 -0.00246 -0.00314 0.00000 -0.00314 2.08992 R14 3.45600 0.00879 0.00337 0.00000 -0.00236 3.45363 R15 2.10331 -0.00167 -0.00600 0.00000 -0.00600 2.09731 R16 2.10596 -0.00232 -0.00271 0.00000 -0.00271 2.10325 R17 2.63511 0.04834 0.03775 0.00000 0.04758 2.68268 R18 2.10513 0.00649 -0.00304 0.00000 -0.00304 2.10209 R19 3.15728 0.04305 0.00080 0.00000 0.00204 3.15932 R20 2.76843 0.00596 -0.00554 0.00000 -0.00554 2.76289 A1 2.09527 0.00357 -0.00044 0.00000 -0.00245 2.09282 A2 2.09575 -0.00161 -0.00061 0.00000 0.00039 2.09614 A3 2.09216 -0.00196 0.00104 0.00000 0.00205 2.09422 A4 2.10030 0.00218 0.00079 0.00000 0.00471 2.10502 A5 2.09289 -0.00120 -0.00107 0.00000 -0.00302 2.08987 A6 2.08995 -0.00098 0.00030 0.00000 -0.00165 2.08830 A7 2.07842 -0.00410 0.00515 0.00000 0.00537 2.08380 A8 2.10213 -0.01258 -0.00380 0.00000 -0.01997 2.08216 A9 2.10052 0.01640 -0.00025 0.00000 0.01649 2.11701 A10 2.11261 -0.00543 -0.01492 0.00000 -0.02269 2.08992 A11 2.09544 -0.00035 0.02615 0.00000 0.06038 2.15582 A12 2.07508 0.00578 -0.01125 0.00000 -0.03764 2.03744 A13 2.09004 0.00119 0.00796 0.00000 0.01435 2.10440 A14 2.09877 -0.00105 -0.00382 0.00000 -0.00702 2.09176 A15 2.09437 -0.00013 -0.00414 0.00000 -0.00733 2.08703 A16 2.08966 0.00259 0.00146 0.00000 0.00072 2.09038 A17 2.09572 -0.00193 -0.00023 0.00000 0.00014 2.09585 A18 2.09781 -0.00066 -0.00124 0.00000 -0.00087 2.09694 A19 1.96545 0.00158 -0.00172 0.00000 -0.00684 1.95861 A20 1.96273 0.00945 -0.03064 0.00000 -0.02329 1.93945 A21 1.89072 -0.00984 0.02463 0.00000 0.02616 1.91689 A22 1.92473 -0.00328 -0.00545 0.00000 -0.00984 1.91488 A23 1.84607 0.00181 0.00510 0.00000 0.00588 1.85194 A24 1.86733 -0.00051 0.01079 0.00000 0.01107 1.87840 A25 2.03077 0.00673 -0.05214 0.00000 -0.06762 1.96315 A26 1.82836 -0.00733 0.11087 0.00000 0.16809 1.99645 A27 1.90942 -0.00570 0.01987 0.00000 0.00836 1.91778 A28 1.81924 0.00919 -0.00922 0.00000 -0.03124 1.78801 A29 1.89910 -0.00384 0.00494 0.00000 0.00947 1.90856 A30 1.97720 0.00185 -0.07945 0.00000 -0.09309 1.88411 A31 1.48979 0.00415 0.10580 0.00000 0.13608 1.62588 A32 1.87434 -0.00263 0.00132 0.00000 0.00682 1.88116 A33 1.94330 -0.00568 0.01234 0.00000 0.01096 1.95426 A34 1.80718 0.02617 0.18260 0.00000 0.24556 2.05274 D1 0.00189 -0.00098 0.00281 0.00000 0.00304 0.00493 D2 3.13381 -0.00161 0.01039 0.00000 0.01190 -3.13748 D3 -3.13688 -0.00003 -0.00182 0.00000 -0.00232 -3.13920 D4 -0.00496 -0.00066 0.00576 0.00000 0.00654 0.00158 D5 0.00684 0.00068 -0.00347 0.00000 -0.00433 0.00251 D6 -3.13742 0.00067 -0.00560 0.00000 -0.00589 3.13988 D7 -3.13757 -0.00027 0.00116 0.00000 0.00102 -3.13655 D8 0.00136 -0.00027 -0.00097 0.00000 -0.00054 0.00082 D9 -0.01023 0.00003 0.00231 0.00000 0.00355 -0.00668 D10 3.06176 -0.00398 0.04755 0.00000 0.05115 3.11292 D11 3.14102 0.00066 -0.00526 0.00000 -0.00529 3.13573 D12 -0.07017 -0.00336 0.03999 0.00000 0.04231 -0.02786 D13 0.01001 0.00129 -0.00682 0.00000 -0.00898 0.00103 D14 -3.11997 0.00120 -0.02118 0.00000 -0.02480 3.13841 D15 -3.06205 0.00649 -0.05205 0.00000 -0.05607 -3.11811 D16 0.09115 0.00639 -0.06642 0.00000 -0.07189 0.01927 D17 0.67578 -0.00256 -0.21304 0.00000 -0.21522 0.46055 D18 2.86334 0.00187 -0.24448 0.00000 -0.25148 2.61186 D19 -1.35974 0.00053 -0.23451 0.00000 -0.23518 -1.59491 D20 -2.53630 -0.00746 -0.16727 0.00000 -0.16717 -2.70347 D21 -0.34874 -0.00303 -0.19871 0.00000 -0.20342 -0.55216 D22 1.71137 -0.00438 -0.18874 0.00000 -0.18712 1.52425 D23 -0.00137 -0.00168 0.00622 0.00000 0.00776 0.00640 D24 3.14120 -0.00058 0.00698 0.00000 0.00722 -3.13476 D25 3.12875 -0.00162 0.02010 0.00000 0.02317 -3.13126 D26 -0.01186 -0.00052 0.02086 0.00000 0.02263 0.01077 D27 -2.60393 0.00057 0.49035 0.00000 0.48253 -2.12141 D28 -0.60598 0.01045 0.52024 0.00000 0.51508 -0.09090 D29 1.51891 0.00539 0.50666 0.00000 0.51229 2.03120 D30 0.54902 0.00054 0.47626 0.00000 0.46707 1.01609 D31 2.54697 0.01043 0.50614 0.00000 0.49963 3.04660 D32 -1.61132 0.00537 0.49257 0.00000 0.49684 -1.11449 D33 -0.00711 0.00067 -0.00106 0.00000 -0.00107 -0.00818 D34 3.13715 0.00068 0.00106 0.00000 0.00048 3.13764 D35 3.13351 -0.00042 -0.00182 0.00000 -0.00053 3.13298 D36 -0.00542 -0.00041 0.00030 0.00000 0.00103 -0.00439 D37 0.91163 -0.01477 0.06184 0.00000 0.07297 0.98459 D38 -1.02445 -0.00999 0.01125 0.00000 0.01449 -1.00996 D39 3.12124 -0.00803 0.03386 0.00000 0.03954 -3.12241 D40 1.18516 -0.00325 -0.01673 0.00000 -0.01894 1.16622 D41 -1.16224 -0.00783 0.04299 0.00000 0.04748 -1.11476 D42 -3.09832 -0.00305 -0.00760 0.00000 -0.01100 -3.10932 D43 1.48943 -0.02237 -0.69369 0.00000 -0.68392 0.80551 D44 -2.65201 -0.01380 -0.70309 0.00000 -0.69629 2.93488 D45 -0.59042 -0.01174 -0.73740 0.00000 -0.74456 -1.33498 D46 -1.54423 0.01800 0.39323 0.00000 0.37204 -1.17219 D47 0.32105 0.01658 0.44278 0.00000 0.43733 0.75838 Item Value Threshold Converged? Maximum Force 0.048344 0.000450 NO RMS Force 0.009866 0.000300 NO Maximum Displacement 1.005890 0.001800 NO RMS Displacement 0.232219 0.001200 NO Predicted change in Energy=-2.697861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.979061 2.825206 0.084207 2 6 0 -4.723742 2.460188 0.569239 3 6 0 -3.639381 3.355834 0.498148 4 6 0 -3.828714 4.620970 -0.073787 5 6 0 -5.096151 4.981244 -0.567728 6 6 0 -6.167134 4.093521 -0.486283 7 1 0 -2.180944 1.849985 1.061301 8 1 0 -6.812119 2.127116 0.145384 9 1 0 -4.579965 1.473947 1.007860 10 6 0 -2.314836 2.947790 1.060776 11 6 0 -2.741992 5.646434 -0.193159 12 1 0 -5.243784 5.962563 -1.018774 13 1 0 -7.145319 4.380766 -0.867182 14 1 0 -2.997014 6.598850 0.323193 15 16 0 -0.940983 3.735998 0.149008 16 8 0 -1.519190 5.279700 0.427780 17 8 0 -1.060197 3.352818 -1.256901 18 1 0 -2.533204 5.853219 -1.266022 19 1 0 -2.241572 3.267450 2.121063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394388 0.000000 3 C 2.434546 1.408217 0.000000 4 C 2.806015 2.425600 1.401259 0.000000 5 C 2.419308 2.790539 2.429038 1.407186 0.000000 6 C 1.403372 2.421835 2.811196 2.432399 1.393446 7 H 4.041220 2.660883 2.170660 3.417884 4.577876 8 H 1.088604 2.156829 3.420593 3.894619 3.405749 9 H 2.153254 1.088913 2.164718 3.411465 3.879440 10 C 3.794108 2.506430 1.495818 2.525588 3.810863 11 C 4.302891 3.828936 2.555398 1.498930 2.474842 12 H 3.405908 3.880575 3.416167 2.166863 1.090057 13 H 2.164501 3.408219 3.899514 3.418632 2.156232 14 H 4.815611 4.491175 3.310649 2.182047 2.795848 15 S 5.120153 4.014169 2.747322 3.028498 4.396563 16 O 5.102257 4.270692 2.863813 2.453446 3.724884 17 O 5.125638 4.189647 3.119679 3.266902 4.406319 18 H 4.781831 4.436135 3.251593 2.149001 2.795827 19 H 4.279390 3.036609 2.143720 3.027937 4.279639 6 7 8 9 10 6 C 0.000000 7 H 4.828890 0.000000 8 H 2.163737 4.729005 0.000000 9 H 3.407893 2.428901 2.480526 0.000000 10 C 4.306541 1.105940 4.662296 2.702928 0.000000 11 C 3.772143 4.037508 5.391303 4.714895 3.006243 12 H 2.151614 5.533625 4.304137 4.969464 4.689576 13 H 1.088319 5.896518 2.493041 4.306555 5.394813 14 H 4.120872 4.874679 5.880736 5.407322 3.786772 15 S 5.276748 2.434507 6.087590 4.369976 1.827584 16 O 4.883229 3.549960 6.167142 4.918190 2.543923 17 O 5.217596 2.981382 6.045937 4.587817 2.666419 18 H 4.112174 4.643964 5.846796 5.342077 3.728699 19 H 4.784421 1.770870 5.108186 3.150230 1.109846 11 12 13 14 15 11 C 0.000000 12 H 2.653402 0.000000 13 H 4.630930 2.478083 0.000000 14 H 1.112992 2.693272 4.852352 0.000000 15 S 2.647731 4.983513 6.319980 3.528956 0.000000 16 O 1.419614 4.053569 5.842802 1.983698 1.671842 17 O 3.036554 4.936585 6.183629 4.096911 1.462059 18 H 1.112379 2.724028 4.857859 1.815678 3.003349 19 H 3.356428 5.112288 5.849428 3.860215 2.408333 16 17 18 19 16 O 0.000000 17 O 2.600327 0.000000 18 H 2.055752 2.902041 0.000000 19 H 2.727305 3.579605 4.271252 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 2.921743 -0.853090 0.136496 2 6 0 1.692553 -1.438525 -0.164628 3 6 0 0.536495 -0.646780 -0.305138 4 6 0 0.627883 0.740676 -0.131532 5 6 0 1.869747 1.325110 0.178924 6 6 0 3.011572 0.536881 0.307859 7 1 0 -0.797896 -2.358430 -0.342765 8 1 0 3.810608 -1.472805 0.241053 9 1 0 1.625269 -2.517724 -0.293219 10 6 0 -0.759598 -1.301138 -0.664898 11 6 0 -0.540724 1.670093 -0.263183 12 1 0 1.941567 2.403527 0.320641 13 1 0 3.969216 0.996610 0.544512 14 1 0 -0.380371 2.447545 -1.043316 15 16 0 -2.176500 -0.389283 0.042896 16 8 0 -1.740319 1.045947 -0.695289 17 8 0 -1.994162 -0.336271 1.492572 18 1 0 -0.743374 2.163626 0.712904 19 1 0 -0.883192 -1.310586 -1.767801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105965 0.7580741 0.6399679 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 344.6216274281 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999190 0.039679 0.006697 -0.001044 Ang= 4.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998386 -0.055848 -0.009892 0.002791 Ang= -6.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768514064302E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9978 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 0.001044063 0.001883808 -0.000669329 2 6 -0.000228763 0.000079873 -0.000166448 3 6 0.003428350 -0.004064857 0.003060920 4 6 -0.006201792 0.002416729 0.001203779 5 6 -0.000737512 -0.001133815 0.000004570 6 6 0.000575307 -0.002109329 0.000595346 7 1 -0.000890362 0.000664241 -0.000539896 8 1 0.000089038 0.000134502 -0.000019798 9 1 -0.000047171 0.000209291 -0.000148780 10 6 -0.003176691 -0.003431289 -0.001080629 11 6 -0.002221151 0.004732743 -0.003493227 12 1 0.000175053 -0.000280224 0.000202306 13 1 0.000110381 -0.000198778 0.000130347 14 1 -0.000511090 -0.001006008 -0.000222685 15 16 0.001435548 -0.009172298 0.003796609 16 8 0.005866377 0.009182239 -0.000422982 17 8 0.000670120 0.001043132 -0.001371693 18 1 0.000727975 0.001121080 -0.000314886 19 1 -0.000107679 -0.000071041 -0.000543523 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182239 RMS 0.002603622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009072181 RMS 0.001714690 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 2 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55496. Iteration 1 RMS(Cart)= 0.08083135 RMS(Int)= 0.02353496 Iteration 2 RMS(Cart)= 0.02722630 RMS(Int)= 0.00218546 Iteration 3 RMS(Cart)= 0.00075762 RMS(Int)= 0.00208156 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00208156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 -0.00144 0.00007 0.00000 -0.00042 2.63459 R2 2.65199 -0.00242 -0.00334 0.00000 -0.00410 2.64789 R3 2.05716 -0.00016 0.00035 0.00000 0.00035 2.05751 R4 2.66114 -0.00097 -0.00245 0.00000 -0.00220 2.65895 R5 2.05775 -0.00026 -0.00036 0.00000 -0.00036 2.05738 R6 2.64799 0.00520 0.00520 0.00000 0.00581 2.65380 R7 2.82669 -0.00325 -0.00970 0.00000 -0.01140 2.81529 R8 2.65920 -0.00021 -0.00235 0.00000 -0.00186 2.65733 R9 2.83257 0.00663 0.00288 0.00000 0.00437 2.83693 R10 2.63323 -0.00023 0.00124 0.00000 0.00098 2.63421 R11 2.05991 -0.00036 -0.00036 0.00000 -0.00036 2.05955 R12 2.05663 -0.00020 0.00004 0.00000 0.00004 2.05667 R13 2.08992 -0.00077 -0.00147 0.00000 -0.00147 2.08845 R14 3.45363 0.00143 0.00476 0.00000 0.00337 3.45700 R15 2.09731 -0.00055 -0.00282 0.00000 -0.00282 2.09448 R16 2.10325 -0.00085 -0.00127 0.00000 -0.00127 2.10198 R17 2.68268 0.00697 0.01228 0.00000 0.01401 2.69670 R18 2.10209 0.00065 -0.00143 0.00000 -0.00143 2.10067 R19 3.15932 0.00907 -0.00031 0.00000 0.00003 3.15935 R20 2.76289 0.00099 -0.00260 0.00000 -0.00260 2.76029 A1 2.09282 0.00078 0.00091 0.00000 0.00056 2.09338 A2 2.09614 -0.00034 -0.00085 0.00000 -0.00067 2.09547 A3 2.09422 -0.00044 -0.00007 0.00000 0.00011 2.09432 A4 2.10502 0.00023 -0.00180 0.00000 -0.00111 2.10390 A5 2.08987 -0.00014 0.00058 0.00000 0.00023 2.09010 A6 2.08830 -0.00009 0.00122 0.00000 0.00088 2.08918 A7 2.08380 -0.00033 0.00229 0.00000 0.00234 2.08614 A8 2.08216 -0.00222 0.00719 0.00000 0.00429 2.08645 A9 2.11701 0.00257 -0.00941 0.00000 -0.00642 2.11060 A10 2.08992 -0.00164 -0.00270 0.00000 -0.00412 2.08580 A11 2.15582 0.00011 -0.00671 0.00000 -0.00055 2.15527 A12 2.03744 0.00154 0.00936 0.00000 0.00463 2.04207 A13 2.10440 0.00030 0.00019 0.00000 0.00135 2.10574 A14 2.09176 -0.00029 -0.00002 0.00000 -0.00060 2.09116 A15 2.08703 -0.00001 -0.00017 0.00000 -0.00075 2.08628 A16 2.09038 0.00066 0.00110 0.00000 0.00098 2.09136 A17 2.09585 -0.00051 -0.00032 0.00000 -0.00026 2.09560 A18 2.09694 -0.00015 -0.00079 0.00000 -0.00073 2.09622 A19 1.95861 -0.00052 0.00203 0.00000 0.00132 1.95993 A20 1.93945 0.00031 -0.01848 0.00000 -0.01736 1.92209 A21 1.91689 -0.00036 0.01073 0.00000 0.01091 1.92779 A22 1.91488 0.00061 -0.00013 0.00000 -0.00095 1.91394 A23 1.85194 0.00030 0.00196 0.00000 0.00210 1.85405 A24 1.87840 -0.00034 0.00491 0.00000 0.00509 1.88348 A25 1.96315 0.00019 -0.01591 0.00000 -0.01870 1.94445 A26 1.99645 -0.00181 0.02034 0.00000 0.03100 2.02745 A27 1.91778 0.00091 0.01573 0.00000 0.01357 1.93135 A28 1.78801 0.00035 0.00788 0.00000 0.00466 1.79266 A29 1.90856 -0.00034 -0.00019 0.00000 0.00045 1.90902 A30 1.88411 0.00069 -0.02976 0.00000 -0.03327 1.85084 A31 1.62588 0.00238 0.03291 0.00000 0.03865 1.66452 A32 1.88116 0.00050 -0.00243 0.00000 -0.00216 1.87900 A33 1.95426 -0.00198 0.00657 0.00000 0.00585 1.96011 A34 2.05274 -0.00148 0.05086 0.00000 0.06223 2.11496 D1 0.00493 0.00007 0.00119 0.00000 0.00113 0.00606 D2 -3.13748 0.00024 0.00404 0.00000 0.00407 -3.13341 D3 -3.13920 -0.00005 -0.00058 0.00000 -0.00064 -3.13984 D4 0.00158 0.00012 0.00227 0.00000 0.00230 0.00388 D5 0.00251 -0.00007 -0.00115 0.00000 -0.00121 0.00130 D6 3.13988 -0.00011 -0.00247 0.00000 -0.00243 3.13745 D7 -3.13655 0.00005 0.00062 0.00000 0.00056 -3.13599 D8 0.00082 0.00001 -0.00070 0.00000 -0.00066 0.00016 D9 -0.00668 0.00008 0.00039 0.00000 0.00056 -0.00612 D10 3.11292 0.00056 0.02035 0.00000 0.02042 3.13334 D11 3.13573 -0.00010 -0.00245 0.00000 -0.00238 3.13335 D12 -0.02786 0.00038 0.01750 0.00000 0.01748 -0.01038 D13 0.00103 -0.00020 -0.00201 0.00000 -0.00214 -0.00111 D14 3.13841 0.00081 -0.00795 0.00000 -0.00864 3.12977 D15 -3.11811 -0.00063 -0.02223 0.00000 -0.02243 -3.14054 D16 0.01927 0.00038 -0.02817 0.00000 -0.02892 -0.00966 D17 0.46055 -0.00026 -0.09890 0.00000 -0.09918 0.36137 D18 2.61186 0.00039 -0.11100 0.00000 -0.11216 2.49971 D19 -1.59491 -0.00006 -0.10983 0.00000 -0.10984 -1.70476 D20 -2.70347 0.00020 -0.07865 0.00000 -0.07892 -2.78239 D21 -0.55216 0.00085 -0.09075 0.00000 -0.09189 -0.64405 D22 1.52425 0.00039 -0.08958 0.00000 -0.08958 1.43467 D23 0.00640 0.00019 0.00207 0.00000 0.00208 0.00848 D24 -3.13476 0.00030 0.00315 0.00000 0.00307 -3.13169 D25 -3.13126 -0.00075 0.00774 0.00000 0.00817 -3.12309 D26 0.01077 -0.00064 0.00882 0.00000 0.00916 0.01992 D27 -2.12141 -0.00082 0.23475 0.00000 0.23394 -1.88747 D28 -0.09090 -0.00147 0.24731 0.00000 0.24769 0.15678 D29 2.03120 -0.00116 0.23495 0.00000 0.23663 2.26783 D30 1.01609 0.00015 0.22888 0.00000 0.22757 1.24366 D31 3.04660 -0.00050 0.24144 0.00000 0.24132 -2.99527 D32 -1.11449 -0.00019 0.22908 0.00000 0.23026 -0.88422 D33 -0.00818 -0.00006 -0.00050 0.00000 -0.00042 -0.00859 D34 3.13764 -0.00002 0.00082 0.00000 0.00081 3.13844 D35 3.13298 -0.00016 -0.00157 0.00000 -0.00140 3.13158 D36 -0.00439 -0.00012 -0.00026 0.00000 -0.00018 -0.00457 D37 0.98459 -0.00111 0.02288 0.00000 0.02461 1.00920 D38 -1.00996 0.00002 0.00349 0.00000 0.00387 -1.00609 D39 -3.12241 -0.00112 0.01276 0.00000 0.01363 -3.10878 D40 1.16622 0.00001 -0.00663 0.00000 -0.00712 1.15910 D41 -1.11476 -0.00063 0.01771 0.00000 0.01840 -1.09636 D42 -3.10932 0.00049 -0.00168 0.00000 -0.00235 -3.11166 D43 0.80551 -0.00159 -0.33137 0.00000 -0.32996 0.47555 D44 2.93488 -0.00211 -0.33414 0.00000 -0.33261 2.60227 D45 -1.33498 -0.00205 -0.34252 0.00000 -0.34300 -1.67798 D46 -1.17219 0.00163 0.19654 0.00000 0.19370 -0.97849 D47 0.75838 0.00283 0.21108 0.00000 0.21066 0.96905 Item Value Threshold Converged? Maximum Force 0.009072 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.435601 0.001800 NO RMS Displacement 0.102559 0.001200 NO Predicted change in Energy=-6.654718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.960805 2.812561 0.054861 2 6 0 -4.714016 2.464637 0.572709 3 6 0 -3.640472 3.372861 0.523377 4 6 0 -3.829090 4.636360 -0.059839 5 6 0 -5.087942 4.974798 -0.587238 6 6 0 -6.149372 4.073201 -0.527028 7 1 0 -2.208933 1.885557 1.178164 8 1 0 -6.786534 2.104244 0.098657 9 1 0 -4.568839 1.481474 1.017263 10 6 0 -2.320585 2.981754 1.092936 11 6 0 -2.751348 5.677831 -0.146651 12 1 0 -5.237350 5.950496 -1.049300 13 1 0 -7.120751 4.345514 -0.935390 14 1 0 -2.943531 6.520341 0.553703 15 16 0 -0.966346 3.660459 0.067277 16 8 0 -1.438404 5.256873 0.221299 17 8 0 -1.145796 3.157971 -1.292465 18 1 0 -2.668711 6.071235 -1.183045 19 1 0 -2.206478 3.385433 2.118835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394167 0.000000 3 C 2.432568 1.407054 0.000000 4 C 2.807776 2.428908 1.404332 0.000000 5 C 2.418563 2.790378 2.427929 1.406201 0.000000 6 C 1.401201 2.420155 2.808631 2.432925 1.393964 7 H 4.024635 2.641467 2.165669 3.424102 4.576980 8 H 1.088789 2.156372 3.418697 3.896564 3.405253 9 H 2.153039 1.088721 2.164055 3.414774 3.879072 10 C 3.789119 2.503309 1.489786 2.518372 3.801773 11 C 4.307086 3.833297 2.559759 1.501241 2.479525 12 H 3.404290 3.880207 3.415777 2.165452 1.089867 13 H 2.162410 3.406528 3.896973 3.418511 2.156274 14 H 4.806289 4.425349 3.223860 2.170260 2.879054 15 S 5.065936 3.966168 2.727946 3.027184 4.375321 16 O 5.143391 4.318531 2.913736 2.485851 3.748657 17 O 5.011877 4.085558 3.093035 3.302282 4.397581 18 H 4.794710 4.502610 3.337277 2.160309 2.722102 19 H 4.322401 3.086441 2.145223 2.990704 4.260488 6 7 8 9 10 6 C 0.000000 7 H 4.818768 0.000000 8 H 2.162002 4.708247 0.000000 9 H 3.405872 2.399652 2.479889 0.000000 10 C 4.298273 1.105160 4.658682 2.703925 0.000000 11 C 3.777048 4.053479 5.395686 4.718833 2.998494 12 H 2.151462 5.536843 4.302491 4.968877 4.680825 13 H 1.088343 5.885954 2.490832 4.304396 5.386607 14 H 4.175391 4.734005 5.871768 5.314762 3.633240 15 S 5.233289 2.434825 6.024731 4.316064 1.829366 16 O 4.914702 3.588186 6.209397 4.968583 2.591170 17 O 5.143862 2.975451 5.904532 4.456760 2.664830 18 H 4.066632 4.827692 5.859714 5.433024 3.853074 19 H 4.797920 1.770451 5.167154 3.227890 1.108353 11 12 13 14 15 11 C 0.000000 12 H 2.658821 0.000000 13 H 4.635608 2.477124 0.000000 14 H 1.112318 2.855862 4.939275 0.000000 15 S 2.702182 4.973177 6.273065 3.510669 0.000000 16 O 1.427031 4.065406 5.870058 1.993051 1.671855 17 O 3.200060 4.959651 6.102282 4.236238 1.460682 18 H 1.111624 2.574951 4.781224 1.814805 3.205183 19 H 3.268700 5.079647 5.865162 3.580577 2.412977 16 17 18 19 16 O 0.000000 17 O 2.604321 0.000000 18 H 2.036916 3.289126 0.000000 19 H 2.773602 3.579630 4.281309 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 2.888678 -0.877250 0.143512 2 6 0 1.663599 -1.433079 -0.222462 3 6 0 0.527508 -0.618251 -0.381070 4 6 0 0.631511 0.764778 -0.160707 5 6 0 1.869442 1.314841 0.216596 6 6 0 2.992820 0.502673 0.363358 7 1 0 -0.800667 -2.318310 -0.570471 8 1 0 3.763146 -1.514917 0.262456 9 1 0 1.584385 -2.506671 -0.385059 10 6 0 -0.768027 -1.234274 -0.783022 11 6 0 -0.517962 1.717436 -0.318441 12 1 0 1.953658 2.386216 0.397907 13 1 0 3.947262 0.938226 0.652884 14 1 0 -0.397256 2.353090 -1.223220 15 16 0 -2.153988 -0.397970 0.069204 16 8 0 -1.801647 1.127035 -0.518431 17 8 0 -1.919855 -0.505849 1.506958 18 1 0 -0.614884 2.366997 0.578434 19 1 0 -0.925240 -1.127852 -1.874995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0508113 0.7667180 0.6444640 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 344.2467507901 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.017014 0.002913 -0.000425 Ang= 1.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 -0.022532 -0.003856 0.000628 Ang= -2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775560383643E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 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 0.000390022 0.000673467 -0.000237518 2 6 -0.000110027 0.000014123 -0.000082109 3 6 0.001269510 -0.001522226 0.001123852 4 6 -0.002264721 0.000815841 0.001177571 5 6 -0.000285782 -0.000356566 -0.000000504 6 6 0.000251048 -0.000760000 0.000190466 7 1 -0.000326010 0.000242690 -0.000237790 8 1 0.000031551 0.000051580 -0.000003614 9 1 -0.000018280 0.000072340 -0.000054161 10 6 -0.001175070 -0.001149585 -0.000457510 11 6 -0.000306928 0.001545858 -0.001824224 12 1 0.000073001 -0.000092502 0.000080997 13 1 0.000041152 -0.000070607 0.000047999 14 1 -0.000086201 -0.000376934 -0.000126996 15 16 0.000279946 -0.003178606 0.001300774 16 8 0.001760896 0.003507169 -0.000005954 17 8 0.000268006 0.000245311 -0.000577520 18 1 0.000246315 0.000403838 -0.000121773 19 1 -0.000038426 -0.000065193 -0.000191987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003507169 RMS 0.000946961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470511 RMS 0.000622644 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00432 0.00730 0.01180 0.01229 Eigenvalues --- 0.01637 0.01821 0.02257 0.02655 0.02777 Eigenvalues --- 0.02853 0.03037 0.03590 0.03954 0.04409 Eigenvalues --- 0.04993 0.06782 0.07567 0.08709 0.09031 Eigenvalues --- 0.09328 0.09552 0.10928 0.11054 0.11143 Eigenvalues --- 0.14560 0.15126 0.15636 0.15731 0.16184 Eigenvalues --- 0.16343 0.19620 0.20771 0.23986 0.24862 Eigenvalues --- 0.25429 0.26349 0.26393 0.26516 0.27686 Eigenvalues --- 0.28060 0.28141 0.34733 0.40349 0.40897 Eigenvalues --- 0.48351 0.51818 0.53055 0.53637 0.56850 Eigenvalues --- 0.68604 RFO step: Lambda=-2.27693655D-04 EMin= 2.25237898D-04 Quartic linear search produced a step of -0.01468. Iteration 1 RMS(Cart)= 0.05093506 RMS(Int)= 0.00178866 Iteration 2 RMS(Cart)= 0.00212706 RMS(Int)= 0.00046037 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00046036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 -0.00054 0.00001 -0.00069 -0.00056 2.63403 R2 2.64789 -0.00087 -0.00003 -0.00022 -0.00005 2.64784 R3 2.05751 -0.00006 0.00000 -0.00012 -0.00011 2.05740 R4 2.65895 -0.00033 -0.00003 0.00126 0.00115 2.66010 R5 2.05738 -0.00009 0.00000 0.00012 0.00012 2.05750 R6 2.65380 0.00174 0.00005 -0.00253 -0.00277 2.65103 R7 2.81529 -0.00141 -0.00009 -0.00113 -0.00092 2.81437 R8 2.65733 -0.00007 -0.00003 0.00108 0.00092 2.65826 R9 2.83693 0.00247 0.00001 0.00279 0.00241 2.83935 R10 2.63421 -0.00010 0.00002 -0.00056 -0.00047 2.63374 R11 2.05955 -0.00013 0.00000 0.00006 0.00006 2.05961 R12 2.05667 -0.00007 0.00000 -0.00004 -0.00004 2.05663 R13 2.08845 -0.00029 -0.00002 0.00120 0.00118 2.08963 R14 3.45700 0.00044 0.00008 -0.00556 -0.00512 3.45188 R15 2.09448 -0.00021 -0.00003 0.00128 0.00124 2.09573 R16 2.10198 -0.00035 -0.00001 -0.00061 -0.00063 2.10135 R17 2.69670 0.00212 0.00012 -0.00234 -0.00252 2.69417 R18 2.10067 0.00027 -0.00002 0.00013 0.00012 2.10078 R19 3.15935 0.00347 -0.00001 0.01201 0.01204 3.17139 R20 2.76029 0.00042 -0.00003 0.00123 0.00120 2.76149 A1 2.09338 0.00027 0.00002 -0.00081 -0.00072 2.09266 A2 2.09547 -0.00012 -0.00001 0.00046 0.00041 2.09588 A3 2.09432 -0.00015 0.00000 0.00035 0.00031 2.09463 A4 2.10390 0.00005 -0.00003 0.00157 0.00134 2.10524 A5 2.09010 -0.00004 0.00001 -0.00089 -0.00078 2.08933 A6 2.08918 -0.00001 0.00002 -0.00068 -0.00056 2.08862 A7 2.08614 -0.00006 0.00003 -0.00089 -0.00083 2.08531 A8 2.08645 -0.00070 0.00013 -0.00671 -0.00576 2.08069 A9 2.11060 0.00077 -0.00015 0.00759 0.00653 2.11713 A10 2.08580 -0.00061 -0.00001 -0.00044 -0.00010 2.08570 A11 2.15527 0.00026 -0.00017 0.00719 0.00542 2.16069 A12 2.04207 0.00036 0.00018 -0.00667 -0.00527 2.03680 A13 2.10574 0.00011 -0.00001 0.00134 0.00102 2.10677 A14 2.09116 -0.00012 0.00001 -0.00097 -0.00081 2.09035 A15 2.08628 0.00001 0.00001 -0.00037 -0.00021 2.08607 A16 2.09136 0.00024 0.00001 -0.00078 -0.00074 2.09062 A17 2.09560 -0.00018 0.00000 0.00033 0.00031 2.09591 A18 2.09622 -0.00006 -0.00001 0.00045 0.00043 2.09665 A19 1.95993 -0.00023 0.00003 -0.00612 -0.00595 1.95398 A20 1.92209 0.00009 -0.00023 0.01921 0.01839 1.94048 A21 1.92779 -0.00007 0.00012 -0.00559 -0.00532 1.92247 A22 1.91394 0.00028 0.00001 -0.00143 -0.00109 1.91285 A23 1.85405 0.00011 0.00002 -0.00047 -0.00054 1.85350 A24 1.88348 -0.00018 0.00006 -0.00652 -0.00644 1.87705 A25 1.94445 -0.00014 -0.00015 -0.00548 -0.00499 1.93946 A26 2.02745 -0.00051 0.00008 -0.00264 -0.00497 2.02248 A27 1.93135 0.00052 0.00022 0.00365 0.00425 1.93560 A28 1.79266 -0.00012 0.00014 -0.00874 -0.00804 1.78463 A29 1.90902 -0.00011 -0.00001 -0.00077 -0.00090 1.90812 A30 1.85084 0.00033 -0.00030 0.01398 0.01455 1.86539 A31 1.66452 0.00103 0.00030 -0.00047 -0.00138 1.66315 A32 1.87900 0.00027 -0.00003 0.01005 0.00994 1.88893 A33 1.96011 -0.00067 0.00009 -0.01336 -0.01297 1.94714 A34 2.11496 -0.00106 0.00043 -0.02091 -0.02237 2.09260 D1 0.00606 0.00004 0.00001 0.00146 0.00151 0.00757 D2 -3.13341 0.00011 0.00005 0.00008 0.00017 -3.13324 D3 -3.13984 -0.00002 -0.00001 0.00145 0.00145 -3.13838 D4 0.00388 0.00005 0.00003 0.00007 0.00011 0.00399 D5 0.00130 -0.00003 -0.00001 -0.00043 -0.00044 0.00086 D6 3.13745 -0.00005 -0.00003 -0.00002 -0.00007 3.13738 D7 -3.13599 0.00002 0.00001 -0.00042 -0.00039 -3.13638 D8 0.00016 0.00000 -0.00001 -0.00001 -0.00001 0.00015 D9 -0.00612 0.00002 0.00000 -0.00050 -0.00053 -0.00665 D10 3.13334 0.00025 0.00024 -0.01013 -0.00980 3.12354 D11 3.13335 -0.00005 -0.00003 0.00088 0.00081 3.13416 D12 -0.01038 0.00018 0.00021 -0.00875 -0.00845 -0.01883 D13 -0.00111 -0.00008 -0.00002 -0.00148 -0.00150 -0.00261 D14 3.12977 0.00039 -0.00008 0.00792 0.00800 3.13777 D15 -3.14054 -0.00031 -0.00026 0.00830 0.00799 -3.13255 D16 -0.00966 0.00016 -0.00032 0.01770 0.01748 0.00783 D17 0.36137 -0.00006 -0.00116 0.05720 0.05617 0.41754 D18 2.49971 0.00020 -0.00129 0.06493 0.06388 2.56359 D19 -1.70476 0.00000 -0.00129 0.06547 0.06414 -1.64062 D20 -2.78239 0.00017 -0.00092 0.04743 0.04671 -2.73567 D21 -0.64405 0.00044 -0.00105 0.05515 0.05443 -0.58962 D22 1.43467 0.00023 -0.00105 0.05570 0.05469 1.48936 D23 0.00848 0.00008 0.00002 0.00253 0.00258 0.01106 D24 -3.13169 0.00013 0.00004 0.00107 0.00114 -3.13056 D25 -3.12309 -0.00036 0.00008 -0.00635 -0.00632 -3.12941 D26 0.01992 -0.00030 0.00010 -0.00780 -0.00776 0.01216 D27 -1.88747 -0.00032 0.00278 -0.10382 -0.10097 -1.98844 D28 0.15678 -0.00093 0.00291 -0.12124 -0.11853 0.03825 D29 2.26783 -0.00045 0.00274 -0.10161 -0.09933 2.16850 D30 1.24366 0.00013 0.00271 -0.09461 -0.09169 1.15197 D31 -2.99527 -0.00048 0.00284 -0.11203 -0.10925 -3.10452 D32 -0.88422 0.00000 0.00268 -0.09240 -0.09005 -0.97427 D33 -0.00859 -0.00003 -0.00001 -0.00157 -0.00161 -0.01020 D34 3.13844 -0.00001 0.00001 -0.00198 -0.00198 3.13646 D35 3.13158 -0.00008 -0.00002 -0.00012 -0.00017 3.13141 D36 -0.00457 -0.00006 0.00000 -0.00053 -0.00054 -0.00511 D37 1.00920 -0.00027 0.00024 -0.03646 -0.03641 0.97279 D38 -1.00609 -0.00002 0.00004 -0.02441 -0.02436 -1.03046 D39 -3.10878 -0.00030 0.00014 -0.03213 -0.03209 -3.14088 D40 1.15910 -0.00005 -0.00007 -0.02008 -0.02004 1.13906 D41 -1.09636 -0.00012 0.00020 -0.03700 -0.03681 -1.13317 D42 -3.11166 0.00012 -0.00001 -0.02495 -0.02476 -3.13642 D43 0.47555 0.00005 -0.00392 0.13573 0.13134 0.60688 D44 2.60227 -0.00049 -0.00396 0.12108 0.11667 2.71894 D45 -1.67798 -0.00054 -0.00402 0.12188 0.11776 -1.56021 D46 -0.97849 0.00032 0.00236 -0.05836 -0.05526 -1.03375 D47 0.96905 0.00093 0.00249 -0.05092 -0.04828 0.92077 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.197024 0.001800 NO RMS Displacement 0.050819 0.001200 NO Predicted change in Energy=-1.295747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.972515 2.820135 0.074108 2 6 0 -4.720612 2.463893 0.572805 3 6 0 -3.641074 3.365146 0.510664 4 6 0 -3.829798 4.629675 -0.066726 5 6 0 -5.093824 4.976325 -0.577457 6 6 0 -6.160807 4.082724 -0.503566 7 1 0 -2.207313 1.861384 1.106679 8 1 0 -6.802176 2.117329 0.129378 9 1 0 -4.575793 1.479088 1.013978 10 6 0 -2.323072 2.960604 1.073895 11 6 0 -2.748567 5.666896 -0.179284 12 1 0 -5.242601 5.953684 -1.036268 13 1 0 -7.136000 4.362551 -0.897440 14 1 0 -2.978104 6.554888 0.449442 15 16 0 -0.946133 3.693615 0.123418 16 8 0 -1.463019 5.280364 0.300888 17 8 0 -1.057386 3.244369 -1.262671 18 1 0 -2.615538 5.988167 -1.235187 19 1 0 -2.230972 3.312763 2.121468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393868 0.000000 3 C 2.433769 1.407665 0.000000 4 C 2.808114 2.427583 1.402864 0.000000 5 C 2.417807 2.788316 2.427011 1.406689 0.000000 6 C 1.401175 2.419370 2.809383 2.433842 1.393713 7 H 4.020218 2.639074 2.161529 3.416544 4.568492 8 H 1.088728 2.156303 3.419794 3.896841 3.404694 9 H 2.152346 1.088782 2.164310 3.413301 3.877072 10 C 3.786521 2.499202 1.489300 2.521316 3.803572 11 C 4.308375 3.835861 2.563328 1.502517 2.477026 12 H 3.403651 3.878174 3.414442 2.165416 1.089896 13 H 2.162556 3.405968 3.897701 3.419416 2.156291 14 H 4.801641 4.448347 3.258486 2.167547 2.832429 15 S 5.101952 3.995104 2.742364 3.037744 4.397716 16 O 5.141956 4.314900 2.907919 2.481971 3.747889 17 O 5.111305 4.171011 3.136040 3.321991 4.445449 18 H 4.797914 4.485608 3.313602 2.164539 2.756508 19 H 4.293426 3.052416 2.141453 3.013087 4.271715 6 7 8 9 10 6 C 0.000000 7 H 4.812209 0.000000 8 H 2.162117 4.704614 0.000000 9 H 3.405015 2.400925 2.479244 0.000000 10 C 4.298343 1.105785 4.654632 2.696893 0.000000 11 C 3.775995 4.053218 5.396892 4.722326 3.012560 12 H 2.151132 5.527397 4.302166 4.966906 4.683478 13 H 1.088320 5.879139 2.491348 4.303781 5.386640 14 H 4.141186 4.801568 5.866677 5.351173 3.706465 15 S 5.266625 2.431963 6.064483 4.344152 1.826655 16 O 4.914337 3.590640 6.208125 4.964631 2.592010 17 O 5.227235 2.974693 6.017527 4.547365 2.672456 18 H 4.090833 4.762491 5.862880 5.406767 3.818839 19 H 4.788240 1.771117 5.127708 3.176016 1.109012 11 12 13 14 15 11 C 0.000000 12 H 2.652710 0.000000 13 H 4.633209 2.477083 0.000000 14 H 1.111986 2.774298 4.889635 0.000000 15 S 2.689654 4.991234 6.309047 3.524497 0.000000 16 O 1.425695 4.065290 5.870356 1.985437 1.678225 17 O 3.146817 4.990758 6.191386 4.192854 1.461315 18 H 1.111685 2.634809 4.815732 1.814002 3.146059 19 H 3.332162 5.100556 5.854498 3.723607 2.405839 16 17 18 19 16 O 0.000000 17 O 2.598948 0.000000 18 H 2.046659 3.155475 0.000000 19 H 2.788498 3.582510 4.309618 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 2.911132 -0.868309 0.142041 2 6 0 1.682588 -1.436775 -0.190216 3 6 0 0.537437 -0.632092 -0.340667 4 6 0 0.636866 0.753575 -0.145549 5 6 0 1.878440 1.317079 0.200470 6 6 0 3.010286 0.515549 0.337988 7 1 0 -0.784800 -2.339137 -0.440114 8 1 0 3.791884 -1.498571 0.253285 9 1 0 1.607445 -2.513388 -0.334102 10 6 0 -0.754317 -1.269514 -0.718925 11 6 0 -0.519704 1.702442 -0.285387 12 1 0 1.958400 2.391787 0.363207 13 1 0 3.967192 0.962107 0.601345 14 1 0 -0.370390 2.392356 -1.144594 15 16 0 -2.168066 -0.397666 0.041249 16 8 0 -1.779125 1.107818 -0.590166 17 8 0 -1.999175 -0.431374 1.492380 18 1 0 -0.659718 2.296720 0.643630 19 1 0 -0.890933 -1.232508 -1.818868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0784977 0.7579194 0.6371136 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 343.9881369575 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009769 0.003455 0.000253 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777202345267E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9977 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 0.000476938 0.000515463 -0.000274655 2 6 -0.000254664 -0.000117368 0.000036013 3 6 0.001038960 -0.001646943 0.001082283 4 6 -0.002208578 0.001646007 -0.000251756 5 6 -0.000458376 -0.000253367 0.000056179 6 6 0.000304911 -0.000594892 0.000090948 7 1 -0.000079406 0.000195541 -0.000234925 8 1 0.000026474 0.000041984 -0.000009244 9 1 -0.000017790 0.000076328 -0.000042807 10 6 -0.000613282 -0.001672941 -0.000281331 11 6 -0.000643764 0.001743862 -0.000713281 12 1 0.000061866 -0.000085974 0.000070785 13 1 0.000039085 -0.000068548 0.000040471 14 1 -0.000167663 0.000375224 -0.000109645 15 16 0.000728876 -0.002183206 0.001152423 16 8 0.001831527 0.002334827 -0.000395219 17 8 -0.000191776 0.000049976 -0.000233390 18 1 0.000185688 -0.000270558 0.000038588 19 1 -0.000059027 -0.000085416 -0.000021438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334827 RMS 0.000809271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002755443 RMS 0.000575403 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.64D-04 DEPred=-1.30D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 4.2426D-01 1.1229D+00 Trust test= 1.27D+00 RLast= 3.74D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00033 0.00485 0.00830 0.01180 0.01231 Eigenvalues --- 0.01638 0.01796 0.02280 0.02696 0.02777 Eigenvalues --- 0.02989 0.03427 0.03889 0.04026 0.04464 Eigenvalues --- 0.05176 0.06791 0.07668 0.08722 0.09084 Eigenvalues --- 0.09528 0.10188 0.10928 0.11053 0.11145 Eigenvalues --- 0.14301 0.15088 0.15323 0.15589 0.15802 Eigenvalues --- 0.16352 0.19298 0.21001 0.24400 0.24938 Eigenvalues --- 0.25429 0.25661 0.26355 0.26472 0.27466 Eigenvalues --- 0.27946 0.28135 0.34740 0.38451 0.40387 Eigenvalues --- 0.48534 0.50693 0.52728 0.53160 0.53682 Eigenvalues --- 0.68766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.96216474D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74500 -0.74500 Iteration 1 RMS(Cart)= 0.10969389 RMS(Int)= 0.02282616 Iteration 2 RMS(Cart)= 0.02880257 RMS(Int)= 0.00279971 Iteration 3 RMS(Cart)= 0.00079983 RMS(Int)= 0.00270573 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00270573 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00270573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 -0.00049 -0.00042 -0.00061 -0.00027 2.63375 R2 2.64784 -0.00061 -0.00004 -0.00056 0.00065 2.64849 R3 2.05740 -0.00005 -0.00009 -0.00009 -0.00018 2.05722 R4 2.66010 -0.00020 0.00086 0.00212 0.00251 2.66261 R5 2.05750 -0.00009 0.00009 0.00016 0.00025 2.05775 R6 2.65103 0.00261 -0.00207 0.00286 -0.00114 2.64989 R7 2.81437 -0.00045 -0.00068 0.00660 0.00737 2.82174 R8 2.65826 -0.00001 0.00069 0.00009 0.00003 2.65828 R9 2.83935 0.00206 0.00180 0.00308 0.00273 2.84207 R10 2.63374 -0.00015 -0.00035 -0.00072 -0.00059 2.63314 R11 2.05961 -0.00012 0.00004 -0.00002 0.00003 2.05963 R12 2.05663 -0.00007 -0.00003 -0.00010 -0.00013 2.05650 R13 2.08963 -0.00021 0.00088 0.00274 0.00362 2.09326 R14 3.45188 0.00035 -0.00382 -0.00799 -0.01009 3.44179 R15 2.09573 -0.00005 0.00093 0.00205 0.00298 2.09870 R16 2.10135 0.00027 -0.00047 -0.00148 -0.00195 2.09940 R17 2.69417 0.00226 -0.00188 -0.00519 -0.00867 2.68551 R18 2.10078 -0.00009 0.00009 0.00015 0.00024 2.10102 R19 3.17139 0.00276 0.00897 0.01660 0.02625 3.19763 R20 2.76149 0.00022 0.00089 0.00313 0.00402 2.76551 A1 2.09266 0.00040 -0.00054 0.00001 -0.00008 2.09259 A2 2.09588 -0.00018 0.00031 -0.00003 0.00005 2.09593 A3 2.09463 -0.00022 0.00023 0.00003 0.00004 2.09467 A4 2.10524 0.00000 0.00100 0.00303 0.00272 2.10796 A5 2.08933 -0.00001 -0.00058 -0.00206 -0.00198 2.08735 A6 2.08862 0.00001 -0.00042 -0.00097 -0.00074 2.08788 A7 2.08531 -0.00023 -0.00062 -0.00465 -0.00487 2.08044 A8 2.08069 -0.00069 -0.00429 -0.01858 -0.01753 2.06316 A9 2.11713 0.00092 0.00486 0.02296 0.02157 2.13869 A10 2.08570 -0.00052 -0.00008 0.00149 0.00354 2.08923 A11 2.16069 -0.00008 0.00404 0.00241 -0.00346 2.15724 A12 2.03680 0.00061 -0.00393 -0.00388 -0.00026 2.03654 A13 2.10677 0.00001 0.00076 0.00114 0.00005 2.10681 A14 2.09035 -0.00006 -0.00061 -0.00129 -0.00097 2.08938 A15 2.08607 0.00005 -0.00016 0.00015 0.00092 2.08699 A16 2.09062 0.00034 -0.00055 -0.00095 -0.00133 2.08929 A17 2.09591 -0.00023 0.00023 0.00041 0.00055 2.09645 A18 2.09665 -0.00011 0.00032 0.00056 0.00079 2.09744 A19 1.95398 0.00013 -0.00443 -0.00730 -0.01045 1.94354 A20 1.94048 -0.00034 0.01370 0.02697 0.03603 1.97650 A21 1.92247 -0.00004 -0.00396 -0.00978 -0.01268 1.90980 A22 1.91285 0.00016 -0.00081 -0.01308 -0.01150 1.90135 A23 1.85350 0.00002 -0.00040 -0.00188 -0.00295 1.85056 A24 1.87705 0.00008 -0.00479 0.00402 -0.00035 1.87670 A25 1.93946 0.00044 -0.00372 0.02500 0.02527 1.96473 A26 2.02248 -0.00050 -0.00370 -0.00798 -0.02518 1.99730 A27 1.93560 -0.00018 0.00316 -0.02900 -0.02364 1.91196 A28 1.78463 0.00017 -0.00599 0.00669 0.00511 1.78974 A29 1.90812 -0.00004 -0.00067 0.00359 0.00220 1.91031 A30 1.86539 0.00014 0.01084 0.00463 0.01922 1.88461 A31 1.66315 0.00118 -0.00103 0.01679 0.00903 1.67218 A32 1.88893 -0.00057 0.00740 -0.01315 -0.00687 1.88206 A33 1.94714 -0.00060 -0.00966 -0.03088 -0.03879 1.90835 A34 2.09260 -0.00049 -0.01666 -0.01632 -0.04298 2.04962 D1 0.00757 -0.00003 0.00113 -0.00400 -0.00272 0.00485 D2 -3.13324 0.00008 0.00012 -0.00550 -0.00534 -3.13859 D3 -3.13838 -0.00005 0.00108 -0.00080 0.00040 -3.13798 D4 0.00399 0.00006 0.00008 -0.00231 -0.00222 0.00176 D5 0.00086 -0.00001 -0.00033 0.00094 0.00071 0.00157 D6 3.13738 -0.00003 -0.00005 0.00380 0.00369 3.14107 D7 -3.13638 0.00001 -0.00029 -0.00225 -0.00240 -3.13878 D8 0.00015 0.00000 -0.00001 0.00060 0.00057 0.00072 D9 -0.00665 0.00006 -0.00039 0.00291 0.00213 -0.00452 D10 3.12354 0.00029 -0.00730 -0.02347 -0.03058 3.09296 D11 3.13416 -0.00005 0.00061 0.00442 0.00475 3.13892 D12 -0.01883 0.00018 -0.00630 -0.02196 -0.02796 -0.04679 D13 -0.00261 -0.00005 -0.00112 0.00121 0.00045 -0.00216 D14 3.13777 0.00038 0.00596 0.01607 0.02283 -3.12258 D15 -3.13255 -0.00027 0.00595 0.02844 0.03492 -3.09764 D16 0.00783 0.00017 0.01303 0.04330 0.05730 0.06513 D17 0.41754 0.00002 0.04184 0.12411 0.16704 0.58458 D18 2.56359 0.00008 0.04759 0.12159 0.17084 2.73443 D19 -1.64062 -0.00006 0.04779 0.13741 0.18511 -1.45551 D20 -2.73567 0.00024 0.03480 0.09704 0.13298 -2.60270 D21 -0.58962 0.00030 0.04055 0.09452 0.13678 -0.45284 D22 1.48936 0.00016 0.04074 0.11035 0.15104 1.64040 D23 0.01106 0.00001 0.00192 -0.00428 -0.00246 0.00860 D24 -3.13056 0.00011 0.00085 -0.00452 -0.00364 -3.13420 D25 -3.12941 -0.00040 -0.00471 -0.01811 -0.02332 3.13046 D26 0.01216 -0.00029 -0.00578 -0.01834 -0.02450 -0.01234 D27 -1.98844 -0.00053 -0.07522 -0.20591 -0.27993 -2.26837 D28 0.03825 -0.00033 -0.08830 -0.18432 -0.27216 -0.23390 D29 2.16850 -0.00066 -0.07400 -0.20766 -0.28342 1.88508 D30 1.15197 -0.00011 -0.06831 -0.19143 -0.25817 0.89381 D31 -3.10452 0.00010 -0.08139 -0.16984 -0.25040 2.92827 D32 -0.97427 -0.00023 -0.06709 -0.19318 -0.26166 -1.23593 D33 -0.01020 0.00002 -0.00120 0.00322 0.00190 -0.00830 D34 3.13646 0.00003 -0.00147 0.00036 -0.00108 3.13538 D35 3.13141 -0.00008 -0.00012 0.00346 0.00308 3.13449 D36 -0.00511 -0.00007 -0.00040 0.00060 0.00010 -0.00501 D37 0.97279 -0.00039 -0.02713 -0.09807 -0.12596 0.84683 D38 -1.03046 -0.00008 -0.01815 -0.06810 -0.08593 -1.11638 D39 -3.14088 -0.00034 -0.02391 -0.09796 -0.12253 3.01978 D40 1.13906 -0.00003 -0.01493 -0.06798 -0.08250 1.05656 D41 -1.13317 -0.00018 -0.02742 -0.10474 -0.13204 -1.26521 D42 -3.13642 0.00013 -0.01844 -0.07477 -0.09200 3.05476 D43 0.60688 -0.00070 0.09785 0.16544 0.26046 0.86734 D44 2.71894 -0.00031 0.08692 0.19670 0.28135 3.00029 D45 -1.56021 -0.00023 0.08773 0.20536 0.29361 -1.26660 D46 -1.03375 0.00045 -0.04117 -0.03681 -0.07273 -1.10648 D47 0.92077 0.00021 -0.03597 -0.05158 -0.08608 0.83468 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.568668 0.001800 NO RMS Displacement 0.131830 0.001200 NO Predicted change in Energy=-2.353339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.994854 2.838046 0.114338 2 6 0 -4.729547 2.463979 0.563263 3 6 0 -3.639980 3.352575 0.471062 4 6 0 -3.839436 4.624176 -0.085337 5 6 0 -5.117550 4.991824 -0.543676 6 6 0 -6.191167 4.109499 -0.441650 7 1 0 -2.178180 1.824947 0.907908 8 1 0 -6.829553 2.143752 0.194075 9 1 0 -4.581927 1.473894 0.991831 10 6 0 -2.324496 2.916476 1.026911 11 6 0 -2.743536 5.640388 -0.253299 12 1 0 -5.271194 5.977591 -0.982495 13 1 0 -7.177519 4.405155 -0.793771 14 1 0 -3.021869 6.638033 0.148516 15 16 0 -0.906790 3.787198 0.285862 16 8 0 -1.550953 5.342215 0.459716 17 8 0 -0.859209 3.438323 -1.134593 18 1 0 -2.485009 5.734079 -1.330568 19 1 0 -2.302536 3.111450 2.120028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393723 0.000000 3 C 2.436683 1.408992 0.000000 4 C 2.806414 2.424753 1.402259 0.000000 5 C 2.416900 2.786730 2.429001 1.406703 0.000000 6 C 1.401518 2.419487 2.813277 2.433616 1.393399 7 H 4.027794 2.652661 2.159013 3.403232 4.558081 8 H 1.088634 2.156124 3.422185 3.895045 3.403932 9 H 2.151109 1.088913 2.165157 3.411137 3.875630 10 C 3.782919 2.490782 1.493201 2.539366 3.817717 11 C 4.308056 3.834134 2.561718 1.503960 2.478083 12 H 3.403449 3.876624 3.415318 2.164845 1.089910 13 H 2.163143 3.406211 3.901526 3.419451 2.156432 14 H 4.824906 4.528897 3.358621 2.186030 2.753364 15 S 5.178678 4.054791 2.773720 3.072252 4.457551 16 O 5.112573 4.289338 2.884932 2.459638 3.721583 17 O 5.319305 4.337231 3.212190 3.374750 4.571216 18 H 4.774283 4.395236 3.201779 2.148711 2.846122 19 H 4.210791 2.955185 2.136818 3.084483 4.307602 6 7 8 9 10 6 C 0.000000 7 H 4.810877 0.000000 8 H 2.162370 4.716615 0.000000 9 H 3.404546 2.430695 2.477286 0.000000 10 C 4.304779 1.107703 4.646101 2.679229 0.000000 11 C 3.776937 4.028104 5.396494 4.721197 3.038787 12 H 2.151425 5.512241 4.302455 4.965514 4.700124 13 H 1.088252 5.877633 2.492160 4.303227 5.392854 14 H 4.097100 4.945128 5.890594 5.460155 3.886888 15 S 5.343949 2.419463 6.147232 4.399590 1.821318 16 O 4.885042 3.600759 6.177730 4.943061 2.608503 17 O 5.418526 2.917958 6.251902 4.715855 2.662985 18 H 4.143072 4.515112 5.838669 5.285809 3.677276 19 H 4.762326 1.771945 5.013943 3.024903 1.110586 11 12 13 14 15 11 C 0.000000 12 H 2.652261 0.000000 13 H 4.634449 2.478355 0.000000 14 H 1.110955 2.602851 4.810725 0.000000 15 S 2.664328 5.045253 6.392927 3.552420 0.000000 16 O 1.421109 4.040281 5.840167 1.984839 1.692114 17 O 3.029267 5.092801 6.400934 4.069596 1.463445 18 H 1.111811 2.818383 4.906510 1.814674 2.982276 19 H 3.496096 5.162688 5.824891 4.103790 2.401855 16 17 18 19 16 O 0.000000 17 O 2.577816 0.000000 18 H 2.056972 2.819952 0.000000 19 H 2.880595 3.575276 4.337983 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 2.952835 -0.857831 0.128233 2 6 0 1.712859 -1.444512 -0.118198 3 6 0 0.552305 -0.654435 -0.237160 4 6 0 0.654999 0.737229 -0.099118 5 6 0 1.908567 1.321632 0.157504 6 6 0 3.052399 0.533332 0.266100 7 1 0 -0.781167 -2.348081 -0.115698 8 1 0 3.842845 -1.478733 0.214758 9 1 0 1.640683 -2.526092 -0.221670 10 6 0 -0.735290 -1.336237 -0.564108 11 6 0 -0.520902 1.671028 -0.183813 12 1 0 1.987423 2.402670 0.271704 13 1 0 4.018710 0.995182 0.459050 14 1 0 -0.343583 2.517885 -0.880672 15 16 0 -2.201968 -0.391128 -0.041781 16 8 0 -1.702905 1.081854 -0.708497 17 8 0 -2.176927 -0.295493 1.418321 18 1 0 -0.755004 2.067164 0.828312 19 1 0 -0.806396 -1.484068 -1.662512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488795 0.7412130 0.6205723 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 343.5752579065 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.016601 0.007437 0.001940 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778125529446E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 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 0.000601725 0.000733370 -0.000483278 2 6 -0.000224294 -0.000137031 -0.000112843 3 6 0.000945145 -0.001753537 0.002718348 4 6 -0.002045079 0.002108434 0.000463117 5 6 -0.000436169 -0.000533485 0.000057335 6 6 0.000301428 -0.000889363 0.000202495 7 1 -0.000395841 0.000240663 -0.000280223 8 1 0.000030001 0.000027340 -0.000053820 9 1 -0.000015688 0.000091364 -0.000090976 10 6 -0.001188885 -0.001484454 -0.000307458 11 6 -0.001448423 0.000150879 -0.003150135 12 1 0.000025953 -0.000123192 0.000080817 13 1 0.000045679 -0.000101209 0.000032989 14 1 -0.000265160 -0.000606811 0.000298700 15 16 -0.001681415 0.000704358 0.000477092 16 8 0.004545434 0.000709453 0.001923990 17 8 0.000695123 -0.000348066 -0.000528139 18 1 0.000514345 0.001176901 -0.000884462 19 1 -0.000003878 0.000034387 -0.000363550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545434 RMS 0.001118547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836264 RMS 0.000680491 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 DE= -9.23D-05 DEPred=-2.35D-04 R= 3.92D-01 Trust test= 3.92D-01 RLast= 9.57D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00066 0.00449 0.00823 0.01174 0.01232 Eigenvalues --- 0.01648 0.01834 0.02285 0.02693 0.02781 Eigenvalues --- 0.03011 0.03582 0.03834 0.04132 0.04457 Eigenvalues --- 0.04836 0.06771 0.07733 0.08700 0.09080 Eigenvalues --- 0.09623 0.10036 0.10928 0.11051 0.11145 Eigenvalues --- 0.13026 0.14804 0.15128 0.15302 0.15749 Eigenvalues --- 0.16331 0.19635 0.22108 0.24307 0.24795 Eigenvalues --- 0.25037 0.25428 0.26347 0.26468 0.27319 Eigenvalues --- 0.27902 0.28134 0.34140 0.35570 0.40275 Eigenvalues --- 0.47332 0.48651 0.52464 0.53076 0.53664 Eigenvalues --- 0.68679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.16500915D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51226 1.07261 -0.58488 Iteration 1 RMS(Cart)= 0.02503959 RMS(Int)= 0.00073501 Iteration 2 RMS(Cart)= 0.00061814 RMS(Int)= 0.00049712 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00049712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 -0.00070 -0.00020 -0.00077 -0.00085 2.63290 R2 2.64849 -0.00097 -0.00034 -0.00333 -0.00351 2.64498 R3 2.05722 -0.00004 0.00002 0.00031 0.00033 2.05755 R4 2.66261 -0.00035 -0.00055 -0.00025 -0.00084 2.66177 R5 2.05775 -0.00012 -0.00005 -0.00019 -0.00025 2.05750 R6 2.64989 0.00235 -0.00106 0.00763 0.00646 2.65634 R7 2.82174 -0.00159 -0.00413 -0.00413 -0.00776 2.81398 R8 2.65828 0.00000 0.00053 -0.00144 -0.00103 2.65725 R9 2.84207 0.00222 0.00008 0.00512 0.00476 2.84683 R10 2.63314 -0.00008 0.00001 0.00047 0.00053 2.63367 R11 2.05963 -0.00015 0.00002 -0.00027 -0.00025 2.05938 R12 2.05650 -0.00008 0.00004 -0.00003 0.00001 2.05651 R13 2.09326 -0.00026 -0.00108 0.00074 -0.00034 2.09291 R14 3.44179 0.00077 0.00192 0.00052 0.00290 3.44469 R15 2.09870 -0.00035 -0.00072 -0.00130 -0.00203 2.09668 R16 2.09940 -0.00037 0.00058 -0.00085 -0.00027 2.09914 R17 2.68551 0.00384 0.00275 0.01119 0.01344 2.69895 R18 2.10102 0.00108 -0.00005 -0.00007 -0.00011 2.10090 R19 3.19763 0.00019 -0.00576 0.00175 -0.00417 3.19346 R20 2.76551 0.00062 -0.00126 0.00155 0.00029 2.76580 A1 2.09259 0.00037 -0.00038 0.00057 0.00027 2.09286 A2 2.09593 -0.00016 0.00022 -0.00059 -0.00041 2.09552 A3 2.09467 -0.00021 0.00016 0.00002 0.00014 2.09481 A4 2.10796 -0.00005 -0.00054 0.00091 0.00024 2.10820 A5 2.08735 0.00001 0.00051 -0.00100 -0.00043 2.08691 A6 2.08788 0.00003 0.00003 0.00010 0.00019 2.08806 A7 2.08044 0.00007 0.00189 -0.00095 0.00085 2.08129 A8 2.06316 -0.00059 0.00518 -0.00904 -0.00332 2.05984 A9 2.13869 0.00054 -0.00670 0.01051 0.00317 2.14186 A10 2.08923 -0.00086 -0.00178 -0.00265 -0.00405 2.08519 A11 2.15724 -0.00015 0.00486 0.00003 0.00329 2.16053 A12 2.03654 0.00101 -0.00296 0.00232 0.00049 2.03702 A13 2.10681 0.00010 0.00058 0.00189 0.00219 2.10900 A14 2.08938 -0.00006 0.00000 -0.00120 -0.00107 2.08831 A15 2.08699 -0.00004 -0.00057 -0.00069 -0.00112 2.08587 A16 2.08929 0.00037 0.00022 0.00029 0.00052 2.08981 A17 2.09645 -0.00027 -0.00009 -0.00006 -0.00016 2.09630 A18 2.09744 -0.00010 -0.00013 -0.00023 -0.00037 2.09707 A19 1.94354 -0.00034 0.00162 -0.00461 -0.00296 1.94058 A20 1.97650 -0.00009 -0.00682 0.00538 -0.00162 1.97489 A21 1.90980 0.00007 0.00307 0.00202 0.00513 1.91492 A22 1.90135 0.00045 0.00497 -0.00809 -0.00305 1.89829 A23 1.85056 0.00014 0.00112 0.00231 0.00337 1.85393 A24 1.87670 -0.00022 -0.00359 0.00310 -0.00047 1.87623 A25 1.96473 -0.00053 -0.01524 0.00020 -0.01433 1.95040 A26 1.99730 -0.00051 0.00937 0.00440 0.01120 2.00850 A27 1.91196 0.00106 0.01401 0.00140 0.01588 1.92784 A28 1.78974 0.00004 -0.00719 -0.00022 -0.00668 1.78306 A29 1.91031 -0.00025 -0.00160 0.00076 -0.00104 1.90927 A30 1.88461 0.00013 -0.00087 -0.00701 -0.00688 1.87773 A31 1.67218 0.00128 -0.00521 0.02599 0.01949 1.69167 A32 1.88206 0.00032 0.00916 -0.00794 0.00104 1.88310 A33 1.90835 0.00015 0.01133 -0.00317 0.00833 1.91668 A34 2.04962 -0.00133 0.00788 0.00516 0.01050 2.06012 D1 0.00485 -0.00006 0.00221 -0.00607 -0.00387 0.00098 D2 -3.13859 0.00010 0.00270 -0.00187 0.00079 -3.13779 D3 -3.13798 -0.00008 0.00066 -0.00571 -0.00505 3.14015 D4 0.00176 0.00008 0.00115 -0.00152 -0.00038 0.00138 D5 0.00157 0.00007 -0.00061 0.00125 0.00066 0.00223 D6 3.14107 -0.00001 -0.00184 0.00138 -0.00044 3.14063 D7 -3.13878 0.00008 0.00095 0.00090 0.00184 -3.13695 D8 0.00072 0.00000 -0.00029 0.00102 0.00073 0.00145 D9 -0.00452 -0.00004 -0.00135 0.00454 0.00320 -0.00132 D10 3.09296 0.00046 0.00919 0.01787 0.02697 3.11992 D11 3.13892 -0.00020 -0.00184 0.00035 -0.00147 3.13744 D12 -0.04679 0.00030 0.00869 0.01368 0.02230 -0.02450 D13 -0.00216 0.00014 -0.00109 0.00174 0.00066 -0.00150 D14 -3.12258 0.00058 -0.00646 0.01913 0.01280 -3.10979 D15 -3.09764 -0.00035 -0.01236 -0.01166 -0.02411 -3.12174 D16 0.06513 0.00009 -0.01772 0.00573 -0.01197 0.05316 D17 0.58458 -0.00012 -0.04862 0.03050 -0.01809 0.56649 D18 2.73443 0.00014 -0.04596 0.02030 -0.02556 2.70887 D19 -1.45551 -0.00014 -0.05277 0.02917 -0.02363 -1.47914 D20 -2.60270 0.00038 -0.03754 0.04398 0.00649 -2.59620 D21 -0.45284 0.00064 -0.03488 0.03377 -0.00098 -0.45382 D22 1.64040 0.00036 -0.04168 0.04264 0.00095 1.64135 D23 0.00860 -0.00014 0.00271 -0.00655 -0.00386 0.00474 D24 -3.13420 0.00006 0.00244 -0.00325 -0.00081 -3.13500 D25 3.13046 -0.00056 0.00768 -0.02278 -0.01511 3.11534 D26 -0.01234 -0.00036 0.00741 -0.01948 -0.01206 -0.02440 D27 -2.26837 -0.00001 0.07748 -0.02124 0.05641 -2.21195 D28 -0.23390 -0.00070 0.06342 -0.01834 0.04515 -0.18875 D29 1.88508 -0.00009 0.08014 -0.02334 0.05629 1.94137 D30 0.89381 0.00043 0.07229 -0.00428 0.06829 0.96210 D31 2.92827 -0.00025 0.05823 -0.00138 0.05703 2.98530 D32 -1.23593 0.00036 0.07495 -0.00638 0.06817 -1.16776 D33 -0.00830 0.00003 -0.00186 0.00504 0.00320 -0.00511 D34 3.13538 0.00011 -0.00063 0.00491 0.00430 3.13968 D35 3.13449 -0.00017 -0.00160 0.00174 0.00014 3.13464 D36 -0.00501 -0.00009 -0.00036 0.00161 0.00125 -0.00376 D37 0.84683 0.00037 0.04014 -0.04768 -0.00785 0.83898 D38 -1.11638 -0.00037 0.02766 -0.05247 -0.02487 -1.14126 D39 3.01978 0.00020 0.04099 -0.05597 -0.01512 3.00466 D40 1.05656 -0.00054 0.02851 -0.06077 -0.03214 1.02442 D41 -1.26521 0.00048 0.04287 -0.05573 -0.01295 -1.27816 D42 3.05476 -0.00026 0.03039 -0.06052 -0.02997 3.02479 D43 0.86734 0.00007 -0.05022 -0.01531 -0.06623 0.80111 D44 3.00029 -0.00083 -0.06899 -0.01279 -0.08227 2.91802 D45 -1.26660 -0.00105 -0.07433 -0.01486 -0.08920 -1.35581 D46 -1.10648 -0.00007 0.00315 0.04217 0.04592 -1.06057 D47 0.83468 0.00085 0.01375 0.04357 0.05754 0.89222 Item Value Threshold Converged? Maximum Force 0.003836 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.114292 0.001800 NO RMS Displacement 0.025022 0.001200 NO Predicted change in Energy=-2.417931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.990536 2.834575 0.108456 2 6 0 -4.729572 2.469478 0.575234 3 6 0 -3.643245 3.362119 0.491035 4 6 0 -3.841626 4.634079 -0.073491 5 6 0 -5.117703 4.990602 -0.544443 6 6 0 -6.187047 4.101504 -0.453080 7 1 0 -2.194774 1.825990 0.913332 8 1 0 -6.821685 2.134694 0.178187 9 1 0 -4.582120 1.481244 1.007782 10 6 0 -2.329642 2.918593 1.034302 11 6 0 -2.745668 5.652475 -0.250184 12 1 0 -5.273344 5.973668 -0.988261 13 1 0 -7.170404 4.389686 -0.819501 14 1 0 -3.015937 6.630609 0.201610 15 16 0 -0.912481 3.772589 0.269363 16 8 0 -1.519239 5.343238 0.413191 17 8 0 -0.863274 3.386937 -1.141654 18 1 0 -2.517508 5.794560 -1.328953 19 1 0 -2.289498 3.116959 2.125200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.436072 1.408547 0.000000 4 C 2.808761 2.427919 1.405677 0.000000 5 C 2.415900 2.785748 2.428621 1.406157 0.000000 6 C 1.399661 2.417679 2.812290 2.434897 1.393678 7 H 4.009100 2.636966 2.153160 3.401663 4.547900 8 H 1.088808 2.155612 3.421539 3.897566 3.403228 9 H 2.150332 1.088782 2.164765 3.414360 3.874513 10 C 3.777088 2.484373 1.489096 2.540904 3.815618 11 C 4.312581 3.840399 2.569198 1.506478 2.480164 12 H 3.401626 3.875507 3.415513 2.163590 1.089778 13 H 2.161380 3.404431 3.900545 3.420091 2.156464 14 H 4.823567 4.515657 3.340705 2.177975 2.768328 15 S 5.166470 4.044977 2.770324 3.072394 4.453058 16 O 5.136025 4.311728 2.905562 2.476539 3.740369 17 O 5.306289 4.328706 3.224054 3.401017 4.585692 18 H 4.784306 4.424402 3.239816 2.162450 2.832458 19 H 4.224296 2.962361 2.136172 3.089498 4.316975 6 7 8 9 10 6 C 0.000000 7 H 4.794090 0.000000 8 H 2.160927 4.695108 0.000000 9 H 3.402304 2.413958 2.476060 0.000000 10 C 4.300134 1.107522 4.639599 2.672140 0.000000 11 C 3.780181 4.037232 5.401129 4.728023 3.049113 12 H 2.150876 5.504261 4.300661 4.964258 4.699960 13 H 1.088257 5.859364 2.490377 4.300839 5.388290 14 H 4.108641 4.925974 5.890460 5.442316 3.865674 15 S 5.333962 2.418309 6.132675 4.388824 1.822851 16 O 4.907215 3.616286 6.202089 4.964854 2.630862 17 O 5.415468 2.903862 6.229988 4.699101 2.665401 18 H 4.135107 4.569634 5.847395 5.322373 3.727124 19 H 4.775746 1.773188 5.029554 3.029901 1.109513 11 12 13 14 15 11 C 0.000000 12 H 2.652748 0.000000 13 H 4.636491 2.477158 0.000000 14 H 1.110814 2.635006 4.829493 0.000000 15 S 2.676653 5.044155 6.381852 3.549281 0.000000 16 O 1.428223 4.056454 5.862120 1.985496 1.689905 17 O 3.077465 5.115020 6.394464 4.118218 1.463598 18 H 1.111750 2.782586 4.886988 1.813844 3.036296 19 H 3.504195 5.172791 5.840748 4.071075 2.402115 16 17 18 19 16 O 0.000000 17 O 2.583592 0.000000 18 H 2.057984 2.927153 0.000000 19 H 2.912146 3.574820 4.376381 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 2.947320 -0.862426 0.135782 2 6 0 1.710159 -1.442398 -0.136749 3 6 0 0.554178 -0.648023 -0.265904 4 6 0 0.658154 0.745661 -0.115037 5 6 0 1.911210 1.319842 0.163248 6 6 0 3.049782 0.525440 0.285386 7 1 0 -0.768511 -2.342277 -0.139040 8 1 0 3.833064 -1.487889 0.234555 9 1 0 1.636189 -2.522898 -0.248530 10 6 0 -0.730749 -1.329399 -0.585424 11 6 0 -0.515696 1.686673 -0.192806 12 1 0 1.994079 2.399408 0.286892 13 1 0 4.014345 0.981743 0.499186 14 1 0 -0.342120 2.501438 -0.927611 15 16 0 -2.194783 -0.392002 -0.037086 16 8 0 -1.728474 1.103424 -0.671148 17 8 0 -2.173223 -0.339353 1.425406 18 1 0 -0.726314 2.128495 0.805403 19 1 0 -0.816766 -1.470774 -1.682527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1300810 0.7414319 0.6198280 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 343.2410925976 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004826 -0.000509 -0.000233 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779912742285E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9977 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 -0.000170906 -0.000135492 -0.000015404 2 6 0.000102039 0.000056201 0.000042304 3 6 -0.000734433 0.000639334 -0.000231103 4 6 0.000823218 -0.000296435 -0.000010219 5 6 0.000189372 0.000191057 0.000105045 6 6 -0.000034660 0.000164244 -0.000047308 7 1 0.000024331 -0.000089946 0.000025745 8 1 -0.000012243 -0.000015094 -0.000006993 9 1 0.000008267 -0.000019169 0.000015192 10 6 0.000561267 0.000015815 -0.000112644 11 6 0.000093080 -0.000636291 0.000328654 12 1 -0.000028049 0.000027643 -0.000025658 13 1 -0.000010405 0.000022261 -0.000020743 14 1 -0.000093396 0.000062870 0.000062150 15 16 -0.000029122 0.001169482 -0.000109454 16 8 -0.000608162 -0.000925422 -0.000226106 17 8 -0.000113757 -0.000170042 0.000200705 18 1 -0.000013684 -0.000050174 -0.000027402 19 1 0.000047242 -0.000010842 0.000053238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169482 RMS 0.000312674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950901 RMS 0.000202358 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 DE= -1.79D-04 DEPred=-2.42D-04 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 7.1352D-01 6.9953D-01 Trust test= 7.39D-01 RLast= 2.33D-01 DXMaxT set to 7.00D-01 ITU= 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00069 0.00457 0.00833 0.01174 0.01232 Eigenvalues --- 0.01675 0.01831 0.02286 0.02694 0.02780 Eigenvalues --- 0.03010 0.03585 0.03876 0.04246 0.04473 Eigenvalues --- 0.04919 0.06780 0.07715 0.08706 0.09111 Eigenvalues --- 0.09599 0.10282 0.10928 0.11053 0.11147 Eigenvalues --- 0.13430 0.15016 0.15196 0.15400 0.15783 Eigenvalues --- 0.16340 0.19712 0.21969 0.24536 0.24945 Eigenvalues --- 0.25424 0.25769 0.26357 0.26471 0.27426 Eigenvalues --- 0.27916 0.28134 0.34296 0.38440 0.40311 Eigenvalues --- 0.48127 0.49156 0.52790 0.53106 0.53677 Eigenvalues --- 0.68673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.59788631D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87979 0.10901 0.08826 -0.07706 Iteration 1 RMS(Cart)= 0.01043428 RMS(Int)= 0.00017156 Iteration 2 RMS(Cart)= 0.00008432 RMS(Int)= 0.00015801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00022 0.00006 0.00005 0.00016 2.63306 R2 2.64498 0.00017 0.00041 0.00020 0.00068 2.64566 R3 2.05755 0.00002 -0.00005 0.00001 -0.00003 2.05752 R4 2.66177 0.00004 0.00016 0.00016 0.00029 2.66206 R5 2.05750 0.00002 0.00004 0.00005 0.00008 2.05758 R6 2.65634 -0.00065 -0.00098 -0.00074 -0.00184 2.65451 R7 2.81398 0.00058 0.00078 0.00095 0.00181 2.81580 R8 2.65725 -0.00009 0.00019 0.00017 0.00032 2.65758 R9 2.84683 -0.00092 -0.00042 -0.00134 -0.00189 2.84494 R10 2.63367 0.00000 -0.00009 -0.00012 -0.00019 2.63348 R11 2.05938 0.00004 0.00003 0.00005 0.00008 2.05946 R12 2.05651 0.00002 0.00000 0.00002 0.00001 2.05652 R13 2.09291 0.00009 0.00009 0.00030 0.00039 2.09331 R14 3.44469 -0.00008 -0.00063 0.00050 -0.00001 3.44468 R15 2.09668 0.00005 0.00031 -0.00014 0.00016 2.09684 R16 2.09914 0.00010 0.00001 0.00058 0.00059 2.09972 R17 2.69895 -0.00075 -0.00171 -0.00006 -0.00187 2.69708 R18 2.10090 0.00002 0.00002 0.00037 0.00039 2.10129 R19 3.19346 -0.00095 0.00114 -0.00393 -0.00276 3.19070 R20 2.76580 -0.00015 0.00001 0.00017 0.00018 2.76598 A1 2.09286 -0.00010 -0.00009 -0.00008 -0.00014 2.09272 A2 2.09552 0.00005 0.00008 0.00006 0.00013 2.09565 A3 2.09481 0.00005 0.00001 0.00001 0.00001 2.09481 A4 2.10820 -0.00003 0.00004 0.00014 0.00011 2.10831 A5 2.08691 0.00002 0.00001 -0.00003 0.00002 2.08694 A6 2.08806 0.00001 -0.00006 -0.00011 -0.00013 2.08794 A7 2.08129 0.00002 -0.00011 -0.00021 -0.00029 2.08100 A8 2.05984 0.00032 0.00015 -0.00043 0.00006 2.05990 A9 2.14186 -0.00034 -0.00012 0.00068 0.00021 2.14207 A10 2.08519 0.00021 0.00044 0.00033 0.00089 2.08608 A11 2.16053 0.00017 0.00006 0.00059 0.00006 2.16059 A12 2.03702 -0.00038 -0.00046 -0.00092 -0.00093 2.03609 A13 2.10900 -0.00002 -0.00018 -0.00005 -0.00034 2.10866 A14 2.08831 0.00004 0.00008 0.00016 0.00029 2.08860 A15 2.08587 -0.00001 0.00011 -0.00011 0.00005 2.08592 A16 2.08981 -0.00008 -0.00010 -0.00013 -0.00022 2.08959 A17 2.09630 0.00006 0.00004 0.00005 0.00008 2.09638 A18 2.09707 0.00002 0.00007 0.00008 0.00014 2.09721 A19 1.94058 0.00008 0.00001 -0.00115 -0.00107 1.93951 A20 1.97489 -0.00002 0.00121 0.00196 0.00290 1.97779 A21 1.91492 -0.00002 -0.00088 -0.00016 -0.00097 1.91395 A22 1.89829 0.00002 0.00041 -0.00064 -0.00009 1.89820 A23 1.85393 -0.00002 -0.00041 0.00015 -0.00031 1.85362 A24 1.87623 -0.00004 -0.00044 -0.00024 -0.00065 1.87558 A25 1.95040 -0.00016 0.00105 -0.00095 0.00033 1.95073 A26 2.00850 0.00016 -0.00145 -0.00137 -0.00359 2.00491 A27 1.92784 -0.00002 -0.00132 0.00130 0.00012 1.92796 A28 1.78306 0.00002 0.00013 0.00030 0.00065 1.78371 A29 1.90927 0.00006 0.00003 -0.00007 -0.00009 1.90919 A30 1.87773 -0.00006 0.00173 0.00076 0.00278 1.88051 A31 1.69167 -0.00019 -0.00255 0.00219 -0.00075 1.69092 A32 1.88310 -0.00023 0.00072 -0.00337 -0.00268 1.88042 A33 1.91668 0.00015 -0.00157 0.00307 0.00162 1.91830 A34 2.06012 0.00024 -0.00250 0.00071 -0.00235 2.05777 D1 0.00098 -0.00003 0.00061 -0.00165 -0.00103 -0.00005 D2 -3.13779 -0.00003 -0.00002 -0.00111 -0.00113 -3.13892 D3 3.14015 -0.00001 0.00071 -0.00136 -0.00064 3.13951 D4 0.00138 -0.00001 0.00008 -0.00082 -0.00074 0.00064 D5 0.00223 0.00002 -0.00012 0.00088 0.00077 0.00299 D6 3.14063 0.00001 0.00001 0.00075 0.00075 3.14137 D7 -3.13695 0.00000 -0.00022 0.00060 0.00038 -3.13656 D8 0.00145 0.00000 -0.00010 0.00046 0.00036 0.00181 D9 -0.00132 0.00000 -0.00045 0.00022 -0.00025 -0.00157 D10 3.11992 -0.00002 -0.00365 0.00201 -0.00163 3.11829 D11 3.13744 0.00000 0.00019 -0.00032 -0.00015 3.13729 D12 -0.02450 -0.00002 -0.00302 0.00147 -0.00153 -0.02603 D13 -0.00150 0.00004 -0.00020 0.00194 0.00176 0.00026 D14 -3.10979 -0.00003 -0.00118 0.00198 0.00085 -3.10893 D15 -3.12174 0.00005 0.00312 0.00009 0.00321 -3.11853 D16 0.05316 -0.00002 0.00214 0.00012 0.00231 0.05546 D17 0.56649 -0.00001 0.00463 0.00898 0.01367 0.58016 D18 2.70887 0.00006 0.00608 0.00871 0.01487 2.72375 D19 -1.47914 -0.00002 0.00571 0.00959 0.01529 -1.46385 D20 -2.59620 -0.00002 0.00133 0.01082 0.01222 -2.58398 D21 -0.45382 0.00005 0.00278 0.01055 0.01343 -0.44039 D22 1.64135 -0.00003 0.00241 0.01143 0.01384 1.65520 D23 0.00474 -0.00005 0.00069 -0.00273 -0.00204 0.00270 D24 -3.13500 -0.00003 0.00023 -0.00160 -0.00137 -3.13638 D25 3.11534 0.00003 0.00159 -0.00274 -0.00118 3.11417 D26 -0.02440 0.00005 0.00113 -0.00161 -0.00051 -0.02491 D27 -2.21195 0.00004 -0.01143 -0.00791 -0.01928 -2.23123 D28 -0.18875 0.00007 -0.01151 -0.00911 -0.02061 -0.20936 D29 1.94137 0.00009 -0.01125 -0.00808 -0.01947 1.92190 D30 0.96210 -0.00004 -0.01238 -0.00789 -0.02019 0.94191 D31 2.98530 -0.00001 -0.01247 -0.00910 -0.02153 2.96378 D32 -1.16776 0.00001 -0.01220 -0.00807 -0.02039 -1.18815 D33 -0.00511 0.00002 -0.00053 0.00131 0.00077 -0.00434 D34 3.13968 0.00002 -0.00066 0.00145 0.00079 3.14047 D35 3.13464 0.00000 -0.00006 0.00019 0.00011 3.13474 D36 -0.00376 0.00000 -0.00019 0.00032 0.00013 -0.00363 D37 0.83898 -0.00011 -0.00045 -0.01061 -0.01110 0.82788 D38 -1.14126 -0.00013 0.00207 -0.01392 -0.01182 -1.15308 D39 3.00466 0.00000 0.00072 -0.01120 -0.01052 2.99414 D40 1.02442 -0.00003 0.00324 -0.01451 -0.01124 1.01318 D41 -1.27816 -0.00004 0.00020 -0.01147 -0.01126 -1.28942 D42 3.02479 -0.00007 0.00273 -0.01478 -0.01198 3.01281 D43 0.80111 0.00014 0.01517 0.00749 0.02246 0.82357 D44 2.91802 0.00005 0.01573 0.00580 0.02138 2.93940 D45 -1.35581 0.00010 0.01651 0.00615 0.02266 -1.33315 D46 -1.06057 -0.00002 -0.00896 0.00175 -0.00693 -1.06749 D47 0.89222 -0.00031 -0.00967 -0.00014 -0.00976 0.88246 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.043083 0.001800 NO RMS Displacement 0.010435 0.001200 NO Predicted change in Energy=-9.409872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.992707 2.836372 0.111605 2 6 0 -4.730819 2.469665 0.574857 3 6 0 -3.643452 3.361012 0.487847 4 6 0 -3.841917 4.632255 -0.075845 5 6 0 -5.119094 4.991994 -0.541856 6 6 0 -6.189400 4.104452 -0.448170 7 1 0 -2.190263 1.825319 0.896518 8 1 0 -6.824434 2.137365 0.182914 9 1 0 -4.583348 1.481182 1.006941 10 6 0 -2.328578 2.916282 1.029686 11 6 0 -2.745984 5.648516 -0.256433 12 1 0 -5.274603 5.975852 -0.984066 13 1 0 -7.173502 4.394344 -0.811248 14 1 0 -3.021213 6.633103 0.178811 15 16 0 -0.909731 3.782650 0.281996 16 8 0 -1.529154 5.346783 0.425684 17 8 0 -0.846340 3.399318 -1.129189 18 1 0 -2.507386 5.775445 -1.335045 19 1 0 -2.293378 3.101690 2.123118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393355 0.000000 3 C 2.436351 1.408701 0.000000 4 C 2.808244 2.427006 1.404705 0.000000 5 C 2.415972 2.785669 2.428562 1.406329 0.000000 6 C 1.400023 2.417968 2.812594 2.434724 1.393579 7 H 4.012094 2.640658 2.153398 3.398874 4.546956 8 H 1.088791 2.155752 3.421834 3.897030 3.403290 9 H 2.150455 1.088826 2.164861 3.413416 3.874480 10 C 3.778240 2.485377 1.490056 2.541054 3.816452 11 C 4.311011 3.838712 2.567504 1.505479 2.478737 12 H 3.401838 3.875473 3.415343 2.163956 1.089820 13 H 2.161761 3.404758 3.900856 3.420070 2.156467 14 H 4.821770 4.518167 3.345036 2.177567 2.759295 15 S 5.173115 4.050977 2.773694 3.073693 4.456454 16 O 5.130704 4.307055 2.901277 2.472034 3.734927 17 O 5.323680 4.342489 3.231116 3.406339 4.597609 18 H 4.783138 4.418095 3.231574 2.161814 2.839712 19 H 4.219195 2.955957 2.136365 3.094517 4.319723 6 7 8 9 10 6 C 0.000000 7 H 4.795386 0.000000 8 H 2.161242 4.699164 0.000000 9 H 3.402689 2.420223 2.476300 0.000000 10 C 4.301366 1.107730 4.640738 2.672829 0.000000 11 C 3.778625 4.031744 5.399534 4.726383 3.048513 12 H 2.150854 5.502424 4.300907 4.964272 4.700556 13 H 1.088265 5.860804 2.490815 4.301304 5.389526 14 H 4.101779 4.931569 5.888648 5.446867 3.875370 15 S 5.339625 2.418376 6.140073 4.395197 1.822844 16 O 4.901520 3.613788 6.196717 4.960730 2.628923 17 O 5.432245 2.896048 6.249140 4.712486 2.662911 18 H 4.139564 4.547960 5.846087 5.313682 3.714666 19 H 4.774519 1.773218 5.022428 3.019248 1.109598 11 12 13 14 15 11 C 0.000000 12 H 2.651511 0.000000 13 H 4.635049 2.477267 0.000000 14 H 1.111126 2.619548 4.820142 0.000000 15 S 2.672674 5.046301 6.387815 3.548815 0.000000 16 O 1.427236 4.051112 5.856262 1.985398 1.688444 17 O 3.070707 5.125339 6.412811 4.110755 1.463696 18 H 1.111955 2.796576 4.894327 1.814210 3.023005 19 H 3.514746 5.177170 5.839269 4.096456 2.401648 16 17 18 19 16 O 0.000000 17 O 2.583889 0.000000 18 H 2.059334 2.906447 0.000000 19 H 2.916465 3.572114 4.376489 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 2.950626 -0.861973 0.134192 2 6 0 1.712614 -1.443221 -0.132104 3 6 0 0.555406 -0.649817 -0.257872 4 6 0 0.659293 0.743185 -0.109723 5 6 0 1.913209 1.319768 0.160480 6 6 0 3.052912 0.526712 0.279643 7 1 0 -0.771007 -2.340087 -0.113851 8 1 0 3.837125 -1.486646 0.230988 9 1 0 1.638828 -2.523999 -0.241723 10 6 0 -0.730841 -1.332822 -0.573056 11 6 0 -0.514599 1.682900 -0.183064 12 1 0 1.995678 2.399792 0.280709 13 1 0 4.018108 0.984267 0.487873 14 1 0 -0.337307 2.508141 -0.905660 15 16 0 -2.197692 -0.388606 -0.044317 16 8 0 -1.719402 1.100820 -0.679687 17 8 0 -2.188682 -0.332635 1.418280 18 1 0 -0.733218 2.110873 0.819677 19 1 0 -0.812188 -1.488516 -1.668661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375089 0.7401459 0.6187087 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 343.2473677603 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000894 0.000642 0.000294 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780031177880E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 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 0.000008557 0.000020291 -0.000011520 2 6 -0.000021314 -0.000011438 0.000025770 3 6 -0.000142914 -0.000030038 0.000193634 4 6 0.000086260 0.000131906 -0.000237536 5 6 -0.000032576 -0.000006421 -0.000002666 6 6 0.000021652 -0.000003235 0.000012719 7 1 0.000002806 -0.000001574 -0.000016565 8 1 0.000000578 0.000001406 -0.000003595 9 1 0.000002636 0.000006051 -0.000003085 10 6 0.000074053 -0.000171140 -0.000057018 11 6 -0.000040303 -0.000004720 0.000115492 12 1 -0.000010331 -0.000002102 -0.000001137 13 1 0.000001875 -0.000000545 0.000001222 14 1 0.000014678 0.000002511 -0.000001580 15 16 -0.000033011 0.000348888 0.000073781 16 8 0.000045087 -0.000243658 -0.000166084 17 8 -0.000007221 -0.000008398 0.000032183 18 1 0.000021751 -0.000008070 0.000032456 19 1 0.000007737 -0.000019715 0.000013528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348888 RMS 0.000085638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248167 RMS 0.000040085 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 DE= -1.18D-05 DEPred=-9.41D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.1765D+00 2.3479D-01 Trust test= 1.26D+00 RLast= 7.83D-02 DXMaxT set to 7.00D-01 ITU= 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00060 0.00443 0.00850 0.01172 0.01231 Eigenvalues --- 0.01658 0.01813 0.02286 0.02694 0.02777 Eigenvalues --- 0.03011 0.03598 0.03797 0.04386 0.04625 Eigenvalues --- 0.04886 0.06787 0.07695 0.08691 0.09133 Eigenvalues --- 0.09531 0.09860 0.10928 0.11051 0.11136 Eigenvalues --- 0.13252 0.14975 0.15191 0.15389 0.15785 Eigenvalues --- 0.16363 0.19478 0.21735 0.24644 0.24919 Eigenvalues --- 0.25423 0.25677 0.26360 0.26471 0.27439 Eigenvalues --- 0.27921 0.28135 0.34192 0.36678 0.40346 Eigenvalues --- 0.48485 0.50176 0.52790 0.53186 0.53687 Eigenvalues --- 0.68783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.52424531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38397 -0.29750 -0.03525 -0.11498 0.06376 Iteration 1 RMS(Cart)= 0.00834797 RMS(Int)= 0.00005959 Iteration 2 RMS(Cart)= 0.00005085 RMS(Int)= 0.00004292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 0.00000 0.00001 0.00000 0.00000 2.63306 R2 2.64566 -0.00001 0.00000 -0.00004 -0.00006 2.64560 R3 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R4 2.66206 0.00000 0.00009 0.00000 0.00009 2.66215 R5 2.05758 -0.00001 0.00002 -0.00002 0.00000 2.05758 R6 2.65451 0.00016 -0.00003 0.00023 0.00021 2.65472 R7 2.81580 0.00012 0.00046 0.00009 0.00049 2.81629 R8 2.65758 0.00002 -0.00002 0.00003 0.00002 2.65759 R9 2.84494 -0.00005 -0.00033 -0.00008 -0.00034 2.84460 R10 2.63348 -0.00002 -0.00003 0.00000 -0.00003 2.63346 R11 2.05946 0.00000 0.00001 0.00002 0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05653 R13 2.09331 0.00000 0.00023 0.00013 0.00036 2.09366 R14 3.44468 0.00007 0.00006 0.00026 0.00025 3.44493 R15 2.09684 0.00001 -0.00004 -0.00002 -0.00006 2.09677 R16 2.09972 0.00000 0.00014 -0.00011 0.00004 2.09976 R17 2.69708 -0.00006 0.00016 -0.00034 -0.00012 2.69696 R18 2.10129 -0.00003 0.00014 -0.00011 0.00004 2.10133 R19 3.19070 -0.00025 -0.00084 -0.00138 -0.00221 3.18849 R20 2.76598 -0.00003 0.00023 0.00001 0.00024 2.76622 A1 2.09272 0.00002 0.00001 0.00000 0.00000 2.09272 A2 2.09565 -0.00001 -0.00001 0.00000 0.00000 2.09565 A3 2.09481 -0.00001 0.00000 0.00000 0.00000 2.09482 A4 2.10831 -0.00002 0.00012 0.00001 0.00014 2.10844 A5 2.08694 0.00001 -0.00008 0.00001 -0.00008 2.08686 A6 2.08794 0.00001 -0.00003 -0.00002 -0.00006 2.08788 A7 2.08100 0.00000 -0.00024 0.00002 -0.00020 2.08080 A8 2.05990 0.00004 -0.00080 -0.00033 -0.00116 2.05874 A9 2.14207 -0.00004 0.00104 0.00032 0.00138 2.14345 A10 2.08608 -0.00003 0.00018 -0.00012 0.00002 2.08610 A11 2.16059 -0.00001 -0.00021 0.00010 0.00002 2.16061 A12 2.03609 0.00004 0.00001 0.00010 0.00000 2.03609 A13 2.10866 -0.00001 -0.00001 0.00005 0.00007 2.10873 A14 2.08860 0.00001 0.00002 0.00005 0.00006 2.08866 A15 2.08592 -0.00001 -0.00002 -0.00010 -0.00013 2.08579 A16 2.08959 0.00003 -0.00006 0.00003 -0.00003 2.08956 A17 2.09638 -0.00001 0.00003 0.00000 0.00003 2.09641 A18 2.09721 -0.00001 0.00004 -0.00003 0.00000 2.09721 A19 1.93951 0.00003 -0.00082 -0.00038 -0.00118 1.93833 A20 1.97779 -0.00004 0.00165 0.00104 0.00264 1.98043 A21 1.91395 0.00000 -0.00024 0.00004 -0.00020 1.91376 A22 1.89820 0.00004 -0.00082 -0.00068 -0.00148 1.89672 A23 1.85362 -0.00001 0.00006 -0.00013 -0.00007 1.85355 A24 1.87558 -0.00002 0.00010 0.00004 0.00015 1.87574 A25 1.95073 0.00002 0.00050 0.00020 0.00063 1.95136 A26 2.00491 0.00003 -0.00138 0.00008 -0.00107 2.00384 A27 1.92796 0.00000 -0.00006 0.00008 -0.00002 1.92794 A28 1.78371 0.00000 0.00045 -0.00017 0.00022 1.78393 A29 1.90919 0.00000 0.00005 -0.00004 0.00002 1.90921 A30 1.88051 -0.00005 0.00053 -0.00018 0.00024 1.88076 A31 1.69092 0.00006 0.00195 0.00111 0.00311 1.69402 A32 1.88042 -0.00004 -0.00193 -0.00018 -0.00210 1.87832 A33 1.91830 -0.00003 0.00018 -0.00058 -0.00040 1.91789 A34 2.05777 0.00007 -0.00077 0.00067 0.00009 2.05785 D1 -0.00005 0.00000 -0.00097 0.00051 -0.00046 -0.00051 D2 -3.13892 0.00000 -0.00065 0.00048 -0.00017 -3.13909 D3 3.13951 0.00000 -0.00076 0.00033 -0.00043 3.13907 D4 0.00064 0.00000 -0.00044 0.00030 -0.00014 0.00050 D5 0.00299 0.00001 0.00042 -0.00080 -0.00038 0.00261 D6 3.14137 0.00000 0.00044 -0.00057 -0.00012 3.14125 D7 -3.13656 0.00000 0.00021 -0.00062 -0.00041 -3.13698 D8 0.00181 0.00000 0.00023 -0.00038 -0.00015 0.00166 D9 -0.00157 -0.00001 0.00033 0.00059 0.00091 -0.00066 D10 3.11829 0.00001 0.00076 0.00129 0.00204 3.12033 D11 3.13729 -0.00001 0.00001 0.00062 0.00063 3.13792 D12 -0.02603 0.00001 0.00045 0.00131 0.00175 -0.02428 D13 0.00026 0.00001 0.00085 -0.00138 -0.00053 -0.00027 D14 -3.10893 0.00000 0.00209 -0.00420 -0.00212 -3.11105 D15 -3.11853 -0.00001 0.00043 -0.00211 -0.00167 -3.12021 D16 0.05546 -0.00003 0.00167 -0.00492 -0.00326 0.05220 D17 0.58016 0.00001 0.00866 0.00639 0.01505 0.59521 D18 2.72375 0.00005 0.00818 0.00597 0.01415 2.73789 D19 -1.46385 0.00000 0.00922 0.00674 0.01596 -1.44790 D20 -2.58398 0.00004 0.00909 0.00711 0.01619 -2.56779 D21 -0.44039 0.00008 0.00861 0.00669 0.01529 -0.42510 D22 1.65520 0.00003 0.00965 0.00746 0.01710 1.67230 D23 0.00270 -0.00001 -0.00141 0.00110 -0.00031 0.00240 D24 -3.13638 -0.00001 -0.00086 0.00067 -0.00019 -3.13656 D25 3.11417 0.00001 -0.00255 0.00372 0.00117 3.11533 D26 -0.02491 0.00001 -0.00200 0.00329 0.00129 -0.02362 D27 -2.23123 0.00002 -0.01042 0.00143 -0.00901 -2.24024 D28 -0.20936 0.00004 -0.01039 0.00140 -0.00899 -0.21835 D29 1.92190 0.00000 -0.01079 0.00128 -0.00946 1.91244 D30 0.94191 0.00000 -0.00922 -0.00131 -0.01055 0.93135 D31 2.96378 0.00003 -0.00919 -0.00134 -0.01053 2.95324 D32 -1.18815 -0.00001 -0.00959 -0.00146 -0.01101 -1.19915 D33 -0.00434 0.00000 0.00077 0.00000 0.00077 -0.00357 D34 3.14047 0.00000 0.00075 -0.00024 0.00051 3.14098 D35 3.13474 0.00000 0.00022 0.00043 0.00065 3.13539 D36 -0.00363 0.00000 0.00020 0.00019 0.00039 -0.00325 D37 0.82788 -0.00006 -0.00907 -0.00470 -0.01377 0.81411 D38 -1.15308 -0.00004 -0.00954 -0.00447 -0.01401 -1.16709 D39 2.99414 -0.00002 -0.00957 -0.00497 -0.01456 2.97958 D40 1.01318 -0.00001 -0.01004 -0.00474 -0.01479 0.99839 D41 -1.28942 -0.00002 -0.00986 -0.00544 -0.01530 -1.30471 D42 3.01281 0.00000 -0.01032 -0.00521 -0.01554 2.99728 D43 0.82357 -0.00002 0.00786 -0.00003 0.00790 0.83147 D44 2.93940 0.00002 0.00807 0.00014 0.00826 2.94766 D45 -1.33315 0.00000 0.00851 -0.00005 0.00848 -1.32467 D46 -1.06749 0.00001 0.00111 0.00168 0.00275 -1.06475 D47 0.88246 -0.00001 -0.00010 0.00181 0.00169 0.88415 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.036320 0.001800 NO RMS Displacement 0.008347 0.001200 NO Predicted change in Energy=-2.278557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.994611 2.838211 0.115694 2 6 0 -4.732259 2.471095 0.577353 3 6 0 -3.643967 3.361022 0.486651 4 6 0 -3.842488 4.631847 -0.078246 5 6 0 -5.120273 4.992123 -0.542201 6 6 0 -6.191123 4.105559 -0.445721 7 1 0 -2.187653 1.824257 0.877299 8 1 0 -6.826853 2.140071 0.189556 9 1 0 -4.585051 1.483201 1.010867 10 6 0 -2.328481 2.913196 1.025162 11 6 0 -2.746595 5.647599 -0.260412 12 1 0 -5.275903 5.975639 -0.985157 13 1 0 -7.175553 4.395751 -0.807676 14 1 0 -3.024481 6.635471 0.165654 15 16 0 -0.907773 3.790183 0.293224 16 8 0 -1.533973 5.350869 0.431193 17 8 0 -0.830012 3.407771 -1.117624 18 1 0 -2.501815 5.766240 -1.338602 19 1 0 -2.296439 3.083494 2.121111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393354 0.000000 3 C 2.436487 1.408750 0.000000 4 C 2.808270 2.427005 1.404819 0.000000 5 C 2.415912 2.785594 2.428684 1.406339 0.000000 6 C 1.399991 2.417940 2.812767 2.434770 1.393565 7 H 4.012614 2.642610 2.152929 3.396190 4.544295 8 H 1.088798 2.155756 3.421951 3.897063 3.403245 9 H 2.150406 1.088825 2.164868 3.413435 3.874405 10 C 3.777998 2.484782 1.490317 2.542339 3.817416 11 C 4.310885 3.838605 2.567453 1.505297 2.478589 12 H 3.401746 3.875412 3.415503 2.164011 1.089833 13 H 2.161751 3.404745 3.901032 3.420107 2.156458 14 H 4.821137 4.519738 3.347958 2.177874 2.755722 15 S 5.178194 4.055542 2.776391 3.075539 4.459568 16 O 5.129355 4.306216 2.900800 2.470984 3.733329 17 O 5.340278 4.356357 3.239480 3.413749 4.609515 18 H 4.784136 4.416304 3.228177 2.161654 2.844264 19 H 4.214065 2.948126 2.136425 3.102392 4.325521 6 7 8 9 10 6 C 0.000000 7 H 4.794006 0.000000 8 H 2.161220 4.700521 0.000000 9 H 3.402628 2.425216 2.476228 0.000000 10 C 4.301771 1.107919 4.640184 2.671554 0.000000 11 C 3.778492 4.027996 5.399419 4.726339 3.050325 12 H 2.150772 5.499091 4.300812 4.964211 4.701833 13 H 1.088267 5.859255 2.490814 4.301249 5.389933 14 H 4.099007 4.935029 5.887889 5.449372 3.883105 15 S 5.344089 2.417458 6.145659 4.399949 1.822978 16 O 4.899880 3.614319 6.195336 4.960237 2.631785 17 O 5.447924 2.886248 6.267207 4.725967 2.661117 18 H 4.143198 4.533006 5.847249 5.310772 3.709081 19 H 4.775124 1.773297 5.014539 3.005216 1.109564 11 12 13 14 15 11 C 0.000000 12 H 2.651464 0.000000 13 H 4.634899 2.477139 0.000000 14 H 1.111146 2.613168 4.816131 0.000000 15 S 2.671661 5.048864 6.392477 3.548576 0.000000 16 O 1.427171 4.049496 5.854440 1.985529 1.687277 17 O 3.070005 5.135897 6.429469 4.108594 1.463823 18 H 1.111974 2.804342 4.899382 1.814257 3.018049 19 H 3.528304 5.185616 5.839997 4.119515 2.401869 16 17 18 19 16 O 0.000000 17 O 2.582639 0.000000 18 H 2.059472 2.899333 0.000000 19 H 2.928851 3.570010 4.382798 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 2.953698 -0.861424 0.132130 2 6 0 1.715228 -1.443450 -0.130308 3 6 0 0.556988 -0.650905 -0.252495 4 6 0 0.660741 0.742369 -0.105735 5 6 0 1.915238 1.319733 0.160116 6 6 0 3.055651 0.527343 0.276721 7 1 0 -0.771318 -2.337070 -0.086502 8 1 0 3.840825 -1.485580 0.226553 9 1 0 1.641820 -2.524304 -0.239423 10 6 0 -0.729597 -1.336831 -0.561124 11 6 0 -0.513356 1.681613 -0.178089 12 1 0 1.997680 2.399912 0.279088 13 1 0 4.021174 0.985523 0.482055 14 1 0 -0.334329 2.511671 -0.894747 15 16 0 -2.199457 -0.386877 -0.050881 16 8 0 -1.714956 1.100469 -0.683308 17 8 0 -2.203537 -0.328502 1.411772 18 1 0 -0.736638 2.102909 0.826471 19 1 0 -0.807512 -1.509451 -1.654405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1421085 0.7388322 0.6173828 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 343.1941426118 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000670 0.000561 0.000151 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780068145303E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 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 0.000013114 0.000006618 0.000011186 2 6 -0.000023012 -0.000004642 -0.000005168 3 6 0.000005065 0.000021930 0.000082085 4 6 0.000003770 0.000017243 -0.000029051 5 6 -0.000025222 -0.000026223 -0.000025636 6 6 0.000008480 0.000004647 0.000008600 7 1 -0.000021552 0.000003639 -0.000009149 8 1 0.000001505 0.000001933 0.000000417 9 1 0.000002187 0.000001377 -0.000001656 10 6 -0.000017337 -0.000049081 -0.000014235 11 6 -0.000005025 -0.000001880 -0.000027876 12 1 0.000001165 -0.000002339 0.000002104 13 1 0.000000962 -0.000000688 0.000002382 14 1 0.000026229 -0.000035781 0.000002460 15 16 0.000007296 0.000003099 0.000021086 16 8 -0.000030605 0.000025226 -0.000002796 17 8 0.000038609 0.000010352 -0.000020769 18 1 0.000003576 0.000029036 0.000007792 19 1 0.000010795 -0.000004467 -0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082085 RMS 0.000020056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061833 RMS 0.000015078 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.70D-06 DEPred=-2.28D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.1765D+00 1.8092D-01 Trust test= 1.62D+00 RLast= 6.03D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00035 0.00340 0.00870 0.01180 0.01231 Eigenvalues --- 0.01694 0.01804 0.02288 0.02695 0.02780 Eigenvalues --- 0.03025 0.03596 0.03798 0.04379 0.04645 Eigenvalues --- 0.05094 0.06801 0.07784 0.08677 0.09117 Eigenvalues --- 0.09687 0.10482 0.10929 0.11052 0.11165 Eigenvalues --- 0.13203 0.15098 0.15198 0.15751 0.15815 Eigenvalues --- 0.16370 0.19490 0.22298 0.24668 0.25080 Eigenvalues --- 0.25427 0.26315 0.26460 0.26644 0.27625 Eigenvalues --- 0.27957 0.28140 0.34257 0.37982 0.40348 Eigenvalues --- 0.48493 0.50050 0.52964 0.53258 0.53725 Eigenvalues --- 0.68784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21857062D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25093 -0.10631 -0.10099 -0.01167 -0.03196 Iteration 1 RMS(Cart)= 0.00846744 RMS(Int)= 0.00009557 Iteration 2 RMS(Cart)= 0.00005225 RMS(Int)= 0.00008622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00002 -0.00002 -0.00009 -0.00009 2.63297 R2 2.64560 -0.00001 -0.00005 0.00007 0.00007 2.64567 R3 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 R4 2.66215 0.00001 0.00011 0.00012 0.00021 2.66236 R5 2.05758 0.00000 0.00001 0.00000 0.00001 2.05759 R6 2.65472 0.00002 0.00003 -0.00013 -0.00017 2.65455 R7 2.81629 -0.00001 0.00028 -0.00008 0.00021 2.81650 R8 2.65759 0.00002 0.00001 0.00008 0.00007 2.65766 R9 2.84460 0.00001 -0.00006 -0.00001 -0.00011 2.84448 R10 2.63346 -0.00001 -0.00003 -0.00007 -0.00008 2.63337 R11 2.05949 0.00000 0.00001 0.00000 0.00001 2.05950 R12 2.05653 0.00000 0.00000 0.00000 -0.00001 2.05652 R13 2.09366 -0.00001 0.00025 0.00005 0.00030 2.09396 R14 3.44493 0.00004 -0.00013 0.00000 -0.00011 3.44482 R15 2.09677 0.00000 0.00001 0.00002 0.00004 2.09681 R16 2.09976 -0.00004 0.00002 -0.00009 -0.00007 2.09969 R17 2.69696 0.00000 0.00001 -0.00007 -0.00008 2.69688 R18 2.10133 0.00000 0.00007 -0.00010 -0.00004 2.10129 R19 3.18849 0.00002 -0.00030 0.00025 -0.00001 3.18848 R20 2.76622 0.00002 0.00023 0.00001 0.00024 2.76646 A1 2.09272 0.00001 -0.00001 -0.00001 -0.00001 2.09271 A2 2.09565 0.00000 0.00000 0.00003 0.00003 2.09568 A3 2.09482 0.00000 0.00001 -0.00002 -0.00002 2.09480 A4 2.10844 0.00000 0.00015 0.00004 0.00014 2.10858 A5 2.08686 0.00000 -0.00010 0.00002 -0.00006 2.08680 A6 2.08788 0.00000 -0.00005 -0.00006 -0.00008 2.08780 A7 2.08080 0.00000 -0.00021 -0.00004 -0.00022 2.08058 A8 2.05874 -0.00001 -0.00099 -0.00025 -0.00103 2.05771 A9 2.14345 0.00001 0.00120 0.00029 0.00125 2.14470 A10 2.08610 -0.00001 0.00007 0.00001 0.00014 2.08624 A11 2.16061 -0.00001 0.00005 -0.00016 -0.00043 2.16018 A12 2.03609 0.00002 -0.00012 0.00018 0.00029 2.03638 A13 2.10873 0.00000 0.00007 0.00003 0.00004 2.10877 A14 2.08866 0.00000 -0.00002 -0.00008 -0.00007 2.08859 A15 2.08579 0.00000 -0.00004 0.00005 0.00003 2.08583 A16 2.08956 0.00000 -0.00006 -0.00003 -0.00008 2.08949 A17 2.09641 0.00000 0.00003 -0.00001 0.00001 2.09642 A18 2.09721 0.00000 0.00003 0.00004 0.00007 2.09728 A19 1.93833 -0.00001 -0.00091 -0.00041 -0.00125 1.93708 A20 1.98043 0.00001 0.00216 0.00067 0.00260 1.98303 A21 1.91376 0.00000 -0.00037 0.00009 -0.00023 1.91353 A22 1.89672 0.00002 -0.00089 0.00009 -0.00069 1.89603 A23 1.85355 0.00000 -0.00001 -0.00002 -0.00006 1.85350 A24 1.87574 -0.00002 -0.00009 -0.00046 -0.00052 1.87522 A25 1.95136 0.00000 0.00039 -0.00012 0.00038 1.95174 A26 2.00384 -0.00001 -0.00110 -0.00048 -0.00195 2.00189 A27 1.92794 0.00004 -0.00005 0.00059 0.00060 1.92854 A28 1.78393 -0.00002 0.00002 -0.00046 -0.00032 1.78361 A29 1.90921 -0.00001 0.00002 -0.00016 -0.00017 1.90904 A30 1.88076 0.00000 0.00078 0.00058 0.00146 1.88222 A31 1.69402 -0.00002 0.00181 -0.00023 0.00133 1.69535 A32 1.87832 0.00006 -0.00109 0.00076 -0.00035 1.87797 A33 1.91789 -0.00002 -0.00074 -0.00028 -0.00096 1.91694 A34 2.05785 0.00001 -0.00123 -0.00050 -0.00200 2.05586 D1 -0.00051 0.00001 -0.00052 0.00059 0.00007 -0.00044 D2 -3.13909 0.00000 -0.00034 0.00047 0.00013 -3.13896 D3 3.13907 0.00000 -0.00041 0.00042 0.00001 3.13909 D4 0.00050 0.00000 -0.00023 0.00030 0.00007 0.00056 D5 0.00261 0.00000 0.00007 -0.00051 -0.00044 0.00217 D6 3.14125 0.00000 0.00018 -0.00044 -0.00026 3.14099 D7 -3.13698 0.00000 -0.00005 -0.00034 -0.00038 -3.13736 D8 0.00166 0.00000 0.00006 -0.00026 -0.00020 0.00146 D9 -0.00066 -0.00001 0.00040 0.00015 0.00054 -0.00012 D10 3.12033 0.00000 0.00047 0.00062 0.00108 3.12141 D11 3.13792 0.00000 0.00022 0.00027 0.00049 3.13841 D12 -0.02428 0.00000 0.00030 0.00074 0.00103 -0.02325 D13 -0.00027 0.00000 0.00016 -0.00096 -0.00078 -0.00105 D14 -3.11105 -0.00001 0.00088 -0.00180 -0.00089 -3.11194 D15 -3.12021 -0.00001 0.00011 -0.00144 -0.00133 -3.12153 D16 0.05220 -0.00002 0.00082 -0.00228 -0.00144 0.05076 D17 0.59521 0.00000 0.01030 0.00297 0.01331 0.60852 D18 2.73789 0.00002 0.01005 0.00326 0.01337 2.75126 D19 -1.44790 0.00000 0.01110 0.00318 0.01427 -1.43362 D20 -2.56779 0.00000 0.01036 0.00345 0.01386 -2.55392 D21 -0.42510 0.00003 0.01011 0.00374 0.01391 -0.41119 D22 1.67230 0.00001 0.01116 0.00366 0.01482 1.68712 D23 0.00240 0.00001 -0.00062 0.00105 0.00043 0.00282 D24 -3.13656 0.00000 -0.00040 0.00065 0.00026 -3.13630 D25 3.11533 0.00001 -0.00128 0.00183 0.00052 3.11585 D26 -0.02362 0.00001 -0.00106 0.00143 0.00035 -0.02327 D27 -2.24024 0.00003 -0.01153 -0.00030 -0.01181 -2.25205 D28 -0.21835 -0.00001 -0.01196 -0.00130 -0.01326 -0.23161 D29 1.91244 0.00001 -0.01179 -0.00043 -0.01228 1.90016 D30 0.93135 0.00002 -0.01084 -0.00112 -0.01191 0.91944 D31 2.95324 -0.00002 -0.01127 -0.00212 -0.01336 2.93988 D32 -1.19915 0.00001 -0.01110 -0.00124 -0.01238 -1.21153 D33 -0.00357 -0.00001 0.00050 -0.00031 0.00019 -0.00338 D34 3.14098 -0.00001 0.00039 -0.00039 0.00001 3.14099 D35 3.13539 0.00000 0.00028 0.00009 0.00036 3.13575 D36 -0.00325 0.00000 0.00017 0.00001 0.00018 -0.00307 D37 0.81411 -0.00002 -0.00943 -0.00209 -0.01154 0.80257 D38 -1.16709 -0.00002 -0.00906 -0.00190 -0.01094 -1.17803 D39 2.97958 -0.00002 -0.00975 -0.00208 -0.01186 2.96772 D40 0.99839 -0.00001 -0.00938 -0.00189 -0.01126 0.98712 D41 -1.30471 -0.00001 -0.01025 -0.00230 -0.01254 -1.31726 D42 2.99728 -0.00001 -0.00988 -0.00211 -0.01194 2.98534 D43 0.83147 0.00003 0.01067 0.00291 0.01350 0.84497 D44 2.94766 0.00001 0.01057 0.00220 0.01270 2.96036 D45 -1.32467 -0.00001 0.01090 0.00203 0.01294 -1.31173 D46 -1.06475 -0.00001 -0.00063 -0.00112 -0.00158 -1.06633 D47 0.88415 0.00004 -0.00123 -0.00046 -0.00165 0.88250 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.033375 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.212357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.996547 2.839949 0.119790 2 6 0 -4.733612 2.472159 0.579169 3 6 0 -3.644441 3.360840 0.485127 4 6 0 -3.843165 4.631311 -0.080266 5 6 0 -5.121524 4.992251 -0.542228 6 6 0 -6.192982 4.106812 -0.442832 7 1 0 -2.185723 1.823287 0.859637 8 1 0 -6.829338 2.142746 0.196282 9 1 0 -4.586493 1.484608 1.013513 10 6 0 -2.328514 2.910276 1.020580 11 6 0 -2.746609 5.645841 -0.264736 12 1 0 -5.277061 5.975517 -0.985783 13 1 0 -7.177834 4.397470 -0.803255 14 1 0 -3.027268 6.637577 0.150300 15 16 0 -0.906108 3.797016 0.303991 16 8 0 -1.540139 5.354720 0.439803 17 8 0 -0.814467 3.419390 -1.107445 18 1 0 -2.494175 5.754777 -1.342165 19 1 0 -2.299303 3.067053 2.118643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393307 0.000000 3 C 2.436638 1.408861 0.000000 4 C 2.808212 2.426868 1.404727 0.000000 5 C 2.415851 2.785475 2.428731 1.406375 0.000000 6 C 1.400026 2.417921 2.812943 2.434789 1.393522 7 H 4.012899 2.644133 2.152251 3.393454 4.541640 8 H 1.088799 2.155732 3.422097 3.897007 3.403190 9 H 2.150335 1.088832 2.164925 3.413301 3.874293 10 C 3.777676 2.484208 1.490430 2.543224 3.818101 11 C 4.310799 3.838309 2.567027 1.505236 2.478791 12 H 3.401726 3.875298 3.415489 2.164004 1.089838 13 H 2.161787 3.404723 3.901205 3.420148 2.156458 14 H 4.820740 4.521752 3.351122 2.178061 2.751836 15 S 5.182903 4.059650 2.778764 3.077337 4.462556 16 O 5.126993 4.304283 2.899258 2.469356 3.731231 17 O 5.356847 4.370539 3.247840 3.420067 4.619968 18 H 4.785410 4.413863 3.223825 2.162022 2.850318 19 H 4.209110 2.941044 2.136371 3.108957 4.330307 6 7 8 9 10 6 C 0.000000 7 H 4.792603 0.000000 8 H 2.161243 4.701623 0.000000 9 H 3.402602 2.429420 2.476159 0.000000 10 C 4.302022 1.108078 4.639611 2.670403 0.000000 11 C 3.778600 4.023770 5.399341 4.725987 3.051255 12 H 2.150759 5.495723 4.300811 4.964105 4.702673 13 H 1.088264 5.857713 2.490844 4.301216 5.390179 14 H 4.096135 4.938496 5.887389 5.452468 3.890812 15 S 5.348342 2.416974 6.150842 4.404076 1.822922 16 O 4.897476 3.614424 6.192875 4.958546 2.633276 17 O 5.462846 2.880504 6.285554 4.740256 2.660831 18 H 4.147983 4.516602 5.848694 5.306728 3.701512 19 H 4.775248 1.773401 5.007098 2.992772 1.109584 11 12 13 14 15 11 C 0.000000 12 H 2.651752 0.000000 13 H 4.635104 2.477194 0.000000 14 H 1.111109 2.605874 4.811917 0.000000 15 S 2.670028 5.051200 6.396960 3.548482 0.000000 16 O 1.427128 4.047502 5.851934 1.985217 1.687271 17 O 3.066009 5.144253 6.445278 4.103064 1.463950 18 H 1.111955 2.814284 4.906055 1.814104 3.010750 19 H 3.539876 5.192656 5.840168 4.141612 2.401417 16 17 18 19 16 O 0.000000 17 O 2.581875 0.000000 18 H 2.060495 2.886268 0.000000 19 H 2.937389 3.568827 4.386232 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 2.956744 -0.860540 0.130167 2 6 0 1.717835 -1.443598 -0.127618 3 6 0 0.558466 -0.652027 -0.246646 4 6 0 0.661986 0.741400 -0.102070 5 6 0 1.916927 1.319887 0.159398 6 6 0 3.058219 0.528447 0.273316 7 1 0 -0.770797 -2.334464 -0.060489 8 1 0 3.844621 -1.483996 0.222147 9 1 0 1.644839 -2.524611 -0.235503 10 6 0 -0.728210 -1.340805 -0.549024 11 6 0 -0.513077 1.679481 -0.172537 12 1 0 1.998950 2.400265 0.276885 13 1 0 4.024062 0.987448 0.475268 14 1 0 -0.332328 2.515486 -0.881754 15 16 0 -2.201012 -0.386071 -0.056700 16 8 0 -1.709626 1.098687 -0.689880 17 8 0 -2.217995 -0.321216 1.405714 18 1 0 -0.742419 2.092579 0.834040 19 1 0 -0.803116 -1.528816 -1.639995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1469729 0.7375728 0.6162324 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 343.1540169968 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000971 0.000561 0.000104 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079807837E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 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 0.000011791 0.000014012 0.000003756 2 6 -0.000016502 -0.000002263 0.000000585 3 6 0.000026745 -0.000021806 0.000047125 4 6 -0.000041187 0.000024778 -0.000069699 5 6 -0.000018738 -0.000019205 -0.000010836 6 6 0.000006973 -0.000005749 0.000011990 7 1 -0.000009214 0.000006188 -0.000004796 8 1 0.000001466 0.000002051 0.000000120 9 1 0.000000683 0.000002040 -0.000001626 10 6 -0.000027961 -0.000055729 -0.000000422 11 6 -0.000028717 0.000057783 0.000033492 12 1 0.000001373 -0.000003302 0.000002884 13 1 0.000001285 -0.000001352 0.000002270 14 1 0.000005258 -0.000010757 -0.000008821 15 16 0.000047207 -0.000053836 0.000045148 16 8 0.000020875 0.000047339 -0.000054368 17 8 0.000009018 0.000016425 -0.000009407 18 1 0.000008032 0.000004731 0.000015217 19 1 0.000001612 -0.000001348 -0.000002610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069699 RMS 0.000024928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065111 RMS 0.000014845 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.17D-06 DEPred=-1.21D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.1765D+00 1.7688D-01 Trust test= 9.62D-01 RLast= 5.90D-02 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00036 0.00317 0.00884 0.01180 0.01232 Eigenvalues --- 0.01714 0.01824 0.02289 0.02694 0.02780 Eigenvalues --- 0.03028 0.03584 0.03770 0.04371 0.04654 Eigenvalues --- 0.05302 0.06791 0.07752 0.08670 0.09119 Eigenvalues --- 0.09677 0.10336 0.10928 0.11052 0.11155 Eigenvalues --- 0.13116 0.15067 0.15179 0.15681 0.15775 Eigenvalues --- 0.16361 0.19488 0.22540 0.24705 0.25106 Eigenvalues --- 0.25429 0.26322 0.26459 0.26558 0.27537 Eigenvalues --- 0.27934 0.28138 0.34237 0.37218 0.40328 Eigenvalues --- 0.48595 0.49908 0.52798 0.53144 0.53690 Eigenvalues --- 0.68801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.47151714D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14890 0.14377 -0.40699 0.11049 0.00383 Iteration 1 RMS(Cart)= 0.00280527 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00002 -0.00003 -0.00004 -0.00006 2.63291 R2 2.64567 -0.00002 -0.00007 0.00005 -0.00002 2.64564 R3 2.05753 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66236 0.00000 0.00003 0.00007 0.00010 2.66246 R5 2.05759 0.00000 -0.00001 0.00001 0.00000 2.05760 R6 2.65455 0.00006 0.00022 -0.00017 0.00005 2.65460 R7 2.81650 0.00000 0.00000 0.00003 0.00002 2.81652 R8 2.65766 0.00001 -0.00002 0.00004 0.00002 2.65768 R9 2.84448 0.00004 0.00008 -0.00009 0.00000 2.84448 R10 2.63337 -0.00001 0.00000 -0.00005 -0.00005 2.63333 R11 2.05950 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09396 -0.00001 0.00011 0.00000 0.00011 2.09407 R14 3.44482 0.00004 0.00005 0.00001 0.00006 3.44488 R15 2.09681 0.00000 -0.00002 0.00000 -0.00002 2.09678 R16 2.09969 -0.00001 -0.00007 0.00001 -0.00005 2.09964 R17 2.69688 0.00004 0.00011 -0.00004 0.00008 2.69696 R18 2.10129 -0.00001 -0.00004 0.00000 -0.00004 2.10125 R19 3.18848 0.00007 -0.00032 0.00019 -0.00012 3.18836 R20 2.76646 0.00001 0.00008 -0.00002 0.00006 2.76652 A1 2.09271 0.00001 0.00001 -0.00001 0.00000 2.09271 A2 2.09568 0.00000 -0.00001 0.00002 0.00001 2.09569 A3 2.09480 -0.00001 0.00000 -0.00001 -0.00001 2.09479 A4 2.10858 0.00000 0.00005 0.00004 0.00008 2.10867 A5 2.08680 0.00000 -0.00003 0.00000 -0.00003 2.08677 A6 2.08780 0.00000 -0.00002 -0.00004 -0.00005 2.08775 A7 2.08058 -0.00001 -0.00006 -0.00007 -0.00012 2.08046 A8 2.05771 -0.00002 -0.00049 -0.00007 -0.00054 2.05717 A9 2.14470 0.00003 0.00055 0.00013 0.00067 2.14537 A10 2.08624 -0.00001 -0.00006 0.00007 0.00001 2.08625 A11 2.16018 -0.00002 -0.00008 0.00001 -0.00008 2.16011 A12 2.03638 0.00003 0.00015 -0.00007 0.00009 2.03647 A13 2.10877 0.00000 0.00006 0.00000 0.00005 2.10882 A14 2.08859 0.00000 -0.00002 -0.00004 -0.00006 2.08853 A15 2.08583 0.00000 -0.00003 0.00004 0.00001 2.08583 A16 2.08949 0.00001 0.00000 -0.00003 -0.00003 2.08946 A17 2.09642 -0.00001 0.00000 0.00000 0.00000 2.09642 A18 2.09728 0.00000 0.00000 0.00003 0.00003 2.09731 A19 1.93708 0.00000 -0.00040 -0.00015 -0.00054 1.93654 A20 1.98303 0.00000 0.00083 0.00015 0.00096 1.98399 A21 1.91353 -0.00001 0.00000 0.00001 0.00001 1.91354 A22 1.89603 0.00001 -0.00051 0.00014 -0.00036 1.89567 A23 1.85350 0.00000 -0.00001 0.00003 0.00002 1.85352 A24 1.87522 -0.00001 0.00004 -0.00019 -0.00014 1.87508 A25 1.95174 0.00001 0.00026 -0.00021 0.00005 1.95179 A26 2.00189 -0.00001 -0.00023 0.00006 -0.00017 2.00172 A27 1.92854 0.00001 0.00001 0.00018 0.00019 1.92872 A28 1.78361 0.00001 -0.00003 0.00006 0.00003 1.78364 A29 1.90904 -0.00001 0.00000 -0.00005 -0.00005 1.90900 A30 1.88222 -0.00001 0.00000 -0.00007 -0.00007 1.88215 A31 1.69535 0.00000 0.00112 -0.00001 0.00109 1.69644 A32 1.87797 0.00002 -0.00036 0.00004 -0.00032 1.87765 A33 1.91694 -0.00002 -0.00048 0.00010 -0.00037 1.91656 A34 2.05586 0.00002 -0.00004 0.00045 0.00041 2.05627 D1 -0.00044 0.00000 0.00001 0.00014 0.00015 -0.00028 D2 -3.13896 0.00000 0.00009 0.00005 0.00015 -3.13882 D3 3.13909 0.00000 -0.00003 0.00015 0.00011 3.13920 D4 0.00056 0.00000 0.00005 0.00005 0.00011 0.00067 D5 0.00217 0.00000 -0.00027 0.00001 -0.00026 0.00191 D6 3.14099 0.00000 -0.00016 -0.00001 -0.00017 3.14082 D7 -3.13736 0.00000 -0.00023 0.00001 -0.00022 -3.13758 D8 0.00146 0.00000 -0.00012 -0.00001 -0.00013 0.00133 D9 -0.00012 0.00000 0.00036 -0.00016 0.00021 0.00009 D10 3.12141 0.00000 0.00084 -0.00032 0.00052 3.12193 D11 3.13841 0.00000 0.00028 -0.00006 0.00021 3.13862 D12 -0.02325 0.00000 0.00076 -0.00023 0.00053 -0.02272 D13 -0.00105 0.00000 -0.00047 0.00002 -0.00046 -0.00151 D14 -3.11194 -0.00001 -0.00090 -0.00046 -0.00136 -3.11330 D15 -3.12153 0.00000 -0.00096 0.00019 -0.00077 -3.12230 D16 0.05076 -0.00001 -0.00139 -0.00028 -0.00167 0.04910 D17 0.60852 0.00000 0.00489 0.00023 0.00512 0.61365 D18 2.75126 0.00001 0.00453 0.00041 0.00494 2.75620 D19 -1.43362 0.00000 0.00514 0.00028 0.00541 -1.42821 D20 -2.55392 0.00000 0.00538 0.00005 0.00544 -2.54849 D21 -0.41119 0.00001 0.00501 0.00024 0.00525 -0.40593 D22 1.68712 0.00000 0.00563 0.00010 0.00573 1.69284 D23 0.00282 0.00000 0.00022 0.00013 0.00036 0.00318 D24 -3.13630 0.00000 0.00014 0.00003 0.00018 -3.13613 D25 3.11585 0.00001 0.00061 0.00058 0.00119 3.11704 D26 -0.02327 0.00001 0.00053 0.00048 0.00101 -0.02226 D27 -2.25205 0.00000 -0.00241 0.00056 -0.00185 -2.25390 D28 -0.23161 0.00001 -0.00242 0.00054 -0.00189 -0.23349 D29 1.90016 0.00000 -0.00259 0.00063 -0.00196 1.89820 D30 0.91944 0.00000 -0.00282 0.00009 -0.00272 0.91672 D31 2.93988 0.00001 -0.00283 0.00007 -0.00276 2.93712 D32 -1.21153 -0.00001 -0.00300 0.00017 -0.00283 -1.21436 D33 -0.00338 0.00000 0.00015 -0.00015 0.00000 -0.00338 D34 3.14099 0.00000 0.00004 -0.00013 -0.00009 3.14090 D35 3.13575 0.00000 0.00023 -0.00005 0.00018 3.13593 D36 -0.00307 0.00000 0.00012 -0.00003 0.00009 -0.00298 D37 0.80257 -0.00003 -0.00445 -0.00052 -0.00497 0.79759 D38 -1.17803 0.00000 -0.00428 -0.00064 -0.00492 -1.18295 D39 2.96772 -0.00002 -0.00477 -0.00050 -0.00527 2.96245 D40 0.98712 0.00000 -0.00460 -0.00062 -0.00522 0.98191 D41 -1.31726 -0.00002 -0.00501 -0.00049 -0.00550 -1.32276 D42 2.98534 0.00001 -0.00484 -0.00061 -0.00544 2.97989 D43 0.84497 -0.00002 0.00201 -0.00068 0.00132 0.84629 D44 2.96036 0.00000 0.00218 -0.00086 0.00132 2.96168 D45 -1.31173 -0.00001 0.00216 -0.00091 0.00125 -1.31048 D46 -1.06633 0.00002 0.00118 0.00068 0.00187 -1.06446 D47 0.88250 0.00003 0.00114 0.00074 0.00189 0.88439 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012431 0.001800 NO RMS Displacement 0.002805 0.001200 NO Predicted change in Energy=-2.895222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.997228 2.840643 0.121452 2 6 0 -4.734086 2.472733 0.580066 3 6 0 -3.644556 3.360896 0.484544 4 6 0 -3.843382 4.631137 -0.081401 5 6 0 -5.121937 4.992068 -0.542864 6 6 0 -6.193614 4.107091 -0.442094 7 1 0 -2.185255 1.822915 0.853059 8 1 0 -6.830243 2.143847 0.199218 9 1 0 -4.587014 1.485437 1.015010 10 6 0 -2.328574 2.909155 1.018900 11 6 0 -2.746904 5.645739 -0.265914 12 1 0 -5.277441 5.975088 -0.986975 13 1 0 -7.178614 4.397789 -0.802073 14 1 0 -3.028499 6.638082 0.146957 15 16 0 -0.905344 3.799090 0.307851 16 8 0 -1.541506 5.356073 0.441136 17 8 0 -0.808162 3.421936 -1.103372 18 1 0 -2.492627 5.752977 -1.343058 19 1 0 -2.300318 3.060903 2.117682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393274 0.000000 3 C 2.436712 1.408913 0.000000 4 C 2.808215 2.426850 1.404755 0.000000 5 C 2.415799 2.785400 2.428774 1.406386 0.000000 6 C 1.400015 2.417883 2.813034 2.434812 1.393496 7 H 4.012749 2.644490 2.151917 3.392449 4.540510 8 H 1.088800 2.155709 3.422166 3.897010 3.403139 9 H 2.150287 1.088834 2.164941 3.413287 3.874220 10 C 3.777450 2.483853 1.490440 2.543723 3.818443 11 C 4.310826 3.838300 2.566997 1.505234 2.478864 12 H 3.401683 3.875221 3.415506 2.163976 1.089836 13 H 2.161776 3.404683 3.901294 3.420174 2.156450 14 H 4.820223 4.521808 3.351633 2.178076 2.750945 15 S 5.184655 4.061107 2.779661 3.078293 4.463918 16 O 5.126699 4.304128 2.899212 2.469253 3.730983 17 O 5.363256 4.375824 3.251205 3.423326 4.624731 18 H 4.786305 4.413904 3.223216 2.162139 2.851765 19 H 4.207208 2.938271 2.136378 3.111695 4.332371 6 7 8 9 10 6 C 0.000000 7 H 4.791849 0.000000 8 H 2.161227 4.701746 0.000000 9 H 3.402555 2.430754 2.476105 0.000000 10 C 4.302102 1.108134 4.639245 2.669745 0.000000 11 C 3.778662 4.022628 5.399375 4.725980 3.051989 12 H 2.150739 5.494349 4.300773 4.964030 4.703115 13 H 1.088263 5.856882 2.490823 4.301160 5.390256 14 H 4.095223 4.939177 5.886776 5.452728 3.892952 15 S 5.350054 2.416753 6.152727 4.405424 1.822953 16 O 4.897157 3.614872 6.192548 4.958455 2.634520 17 O 5.468987 2.877652 6.292512 4.745239 2.660571 18 H 4.149456 4.512516 5.849730 5.306491 3.700416 19 H 4.775428 1.773450 5.004170 2.987801 1.109571 11 12 13 14 15 11 C 0.000000 12 H 2.651795 0.000000 13 H 4.635180 2.477199 0.000000 14 H 1.111082 2.604439 4.810720 0.000000 15 S 2.670330 5.052402 6.398772 3.548739 0.000000 16 O 1.427168 4.047207 5.851569 1.985254 1.687206 17 O 3.066816 5.148455 6.451801 4.103269 1.463982 18 H 1.111934 2.816260 4.907920 1.814033 3.010422 19 H 3.544340 5.195636 5.840377 4.148520 2.401324 16 17 18 19 16 O 0.000000 17 O 2.581509 0.000000 18 H 2.060463 2.885936 0.000000 19 H 2.941838 3.568202 4.388732 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 2.957795 -0.860548 0.129221 2 6 0 1.718647 -1.443674 -0.127080 3 6 0 0.558974 -0.652250 -0.244728 4 6 0 0.662666 0.741228 -0.100493 5 6 0 1.917854 1.319744 0.159784 6 6 0 3.059316 0.528416 0.272452 7 1 0 -0.770598 -2.333189 -0.051260 8 1 0 3.845848 -1.483927 0.220021 9 1 0 1.645632 -2.524694 -0.234896 10 6 0 -0.727698 -1.342015 -0.544915 11 6 0 -0.512347 1.679347 -0.171239 12 1 0 1.999909 2.400130 0.277155 13 1 0 4.025343 0.987465 0.473406 14 1 0 -0.330848 2.516200 -0.879220 15 16 0 -2.201636 -0.385688 -0.059009 16 8 0 -1.708166 1.098908 -0.690774 17 8 0 -2.223796 -0.319915 1.403326 18 1 0 -0.743118 2.091259 0.835473 19 1 0 -0.801526 -1.535656 -1.634961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483845 0.7370457 0.6157050 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 343.1262531371 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 0.000211 0.000075 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082609231E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9977 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 0.000000314 0.000000625 0.000002132 2 6 -0.000001233 -0.000000357 -0.000000374 3 6 0.000003996 0.000001409 0.000000679 4 6 -0.000004665 -0.000006078 0.000008759 5 6 0.000000090 -0.000003278 -0.000004459 6 6 -0.000000819 -0.000000135 0.000000757 7 1 -0.000000018 0.000000229 0.000000086 8 1 0.000000109 0.000000108 0.000000144 9 1 -0.000000177 -0.000000170 -0.000000217 10 6 -0.000011206 -0.000002607 0.000001083 11 6 0.000019844 -0.000004077 -0.000003767 12 1 0.000000095 -0.000000085 0.000000205 13 1 0.000000025 0.000000004 0.000000345 14 1 0.000007492 -0.000006036 0.000001487 15 16 0.000004338 -0.000014724 -0.000007624 16 8 -0.000017603 0.000027445 -0.000000708 17 8 0.000005167 0.000004598 -0.000000192 18 1 -0.000003705 0.000002933 0.000001629 19 1 -0.000002045 0.000000196 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027445 RMS 0.000006325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016565 RMS 0.000003597 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.80D-07 DEPred=-2.90D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.98D-02 DXMaxT set to 7.00D-01 ITU= 0 1 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00033 0.00344 0.00890 0.01173 0.01232 Eigenvalues --- 0.01744 0.01817 0.02294 0.02693 0.02780 Eigenvalues --- 0.03017 0.03584 0.03812 0.04320 0.04612 Eigenvalues --- 0.05313 0.06781 0.07718 0.08681 0.09125 Eigenvalues --- 0.09692 0.10647 0.10929 0.11051 0.11153 Eigenvalues --- 0.13155 0.14990 0.15185 0.15431 0.15777 Eigenvalues --- 0.16359 0.19412 0.22188 0.24645 0.25171 Eigenvalues --- 0.25425 0.25657 0.26359 0.26471 0.27410 Eigenvalues --- 0.27911 0.28134 0.34310 0.37343 0.40339 Eigenvalues --- 0.48646 0.49696 0.52793 0.53116 0.53681 Eigenvalues --- 0.68804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.05778726D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01347 0.10424 -0.13922 0.01117 0.01034 Iteration 1 RMS(Cart)= 0.00080678 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00000 -0.00001 0.00000 -0.00001 2.63290 R2 2.64564 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66246 0.00000 0.00002 0.00000 0.00002 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65460 0.00000 -0.00001 -0.00001 -0.00002 2.65458 R7 2.81652 -0.00001 0.00000 0.00000 0.00000 2.81652 R8 2.65768 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84448 0.00001 0.00001 0.00002 0.00003 2.84451 R10 2.63333 0.00000 -0.00001 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09407 0.00000 0.00003 0.00000 0.00002 2.09409 R14 3.44488 0.00001 -0.00002 0.00005 0.00003 3.44491 R15 2.09678 0.00000 0.00000 0.00000 0.00001 2.09679 R16 2.09964 -0.00001 -0.00002 0.00000 -0.00001 2.09963 R17 2.69696 -0.00002 0.00001 -0.00007 -0.00006 2.69690 R18 2.10125 0.00000 -0.00001 0.00000 -0.00001 2.10124 R19 3.18836 0.00001 0.00007 0.00004 0.00012 3.18847 R20 2.76652 0.00000 0.00002 -0.00001 0.00001 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10867 0.00000 0.00001 0.00000 0.00001 2.10867 A5 2.08677 0.00000 -0.00001 0.00000 -0.00001 2.08676 A6 2.08775 0.00000 -0.00001 0.00000 0.00000 2.08774 A7 2.08046 0.00000 -0.00002 0.00001 -0.00001 2.08045 A8 2.05717 0.00000 -0.00010 0.00001 -0.00009 2.05708 A9 2.14537 0.00000 0.00012 -0.00002 0.00010 2.14548 A10 2.08625 0.00000 0.00001 0.00000 0.00001 2.08626 A11 2.16011 0.00000 -0.00005 0.00001 -0.00004 2.16007 A12 2.03647 0.00000 0.00005 -0.00001 0.00003 2.03650 A13 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A14 2.08853 0.00000 -0.00001 0.00001 -0.00001 2.08852 A15 2.08583 0.00000 0.00001 0.00000 0.00000 2.08584 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00001 0.00000 0.00001 2.09731 A19 1.93654 0.00000 -0.00012 0.00003 -0.00008 1.93645 A20 1.98399 0.00000 0.00023 0.00001 0.00024 1.98423 A21 1.91354 0.00000 -0.00001 -0.00004 -0.00005 1.91349 A22 1.89567 0.00000 -0.00005 -0.00003 -0.00009 1.89558 A23 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.87508 0.00000 -0.00006 0.00003 -0.00003 1.87505 A25 1.95179 0.00000 0.00003 0.00000 0.00003 1.95183 A26 2.00172 0.00000 -0.00017 0.00004 -0.00013 2.00159 A27 1.92872 0.00000 0.00007 -0.00005 0.00002 1.92875 A28 1.78364 -0.00001 -0.00005 -0.00003 -0.00008 1.78356 A29 1.90900 0.00000 -0.00002 -0.00001 -0.00003 1.90896 A30 1.88215 0.00000 0.00014 0.00005 0.00019 1.88234 A31 1.69644 0.00000 0.00011 0.00004 0.00015 1.69659 A32 1.87765 0.00001 0.00003 0.00000 0.00002 1.87767 A33 1.91656 0.00000 -0.00013 -0.00005 -0.00017 1.91639 A34 2.05627 -0.00001 -0.00021 -0.00004 -0.00025 2.05601 D1 -0.00028 0.00000 0.00003 0.00001 0.00004 -0.00024 D2 -3.13882 0.00000 0.00003 0.00001 0.00004 -3.13877 D3 3.13920 0.00000 0.00002 0.00001 0.00003 3.13923 D4 0.00067 0.00000 0.00002 0.00001 0.00003 0.00070 D5 0.00191 0.00000 -0.00005 -0.00001 -0.00006 0.00185 D6 3.14082 0.00000 -0.00004 0.00000 -0.00004 3.14078 D7 -3.13758 0.00000 -0.00004 0.00000 -0.00004 -3.13762 D8 0.00133 0.00000 -0.00003 0.00000 -0.00003 0.00131 D9 0.00009 0.00000 0.00005 0.00001 0.00006 0.00015 D10 3.12193 0.00000 0.00011 -0.00007 0.00004 3.12197 D11 3.13862 0.00000 0.00005 0.00001 0.00006 3.13868 D12 -0.02272 0.00000 0.00011 -0.00007 0.00004 -0.02268 D13 -0.00151 0.00000 -0.00011 -0.00004 -0.00014 -0.00165 D14 -3.11330 0.00000 -0.00009 -0.00004 -0.00013 -3.11343 D15 -3.12230 0.00000 -0.00016 0.00004 -0.00012 -3.12242 D16 0.04910 0.00000 -0.00015 0.00004 -0.00011 0.04899 D17 0.61365 0.00000 0.00117 0.00014 0.00131 0.61495 D18 2.75620 0.00000 0.00118 0.00012 0.00130 2.75750 D19 -1.42821 0.00000 0.00125 0.00013 0.00139 -1.42682 D20 -2.54849 0.00000 0.00123 0.00006 0.00129 -2.54720 D21 -0.40593 0.00000 0.00124 0.00004 0.00128 -0.40465 D22 1.69284 0.00000 0.00131 0.00006 0.00137 1.69421 D23 0.00318 0.00000 0.00008 0.00004 0.00013 0.00330 D24 -3.13613 0.00000 0.00005 0.00002 0.00007 -3.13606 D25 3.11704 0.00000 0.00006 0.00005 0.00011 3.11715 D26 -0.02226 0.00000 0.00003 0.00003 0.00006 -0.02221 D27 -2.25390 0.00000 -0.00102 -0.00009 -0.00111 -2.25500 D28 -0.23349 -0.00001 -0.00118 -0.00009 -0.00127 -0.23477 D29 1.89820 0.00000 -0.00107 -0.00004 -0.00111 1.89710 D30 0.91672 0.00000 -0.00100 -0.00009 -0.00110 0.91563 D31 2.93712 -0.00001 -0.00116 -0.00010 -0.00126 2.93586 D32 -1.21436 0.00000 -0.00105 -0.00005 -0.00109 -1.21546 D33 -0.00338 0.00000 0.00000 -0.00002 -0.00002 -0.00340 D34 3.14090 0.00000 -0.00002 -0.00002 -0.00004 3.14086 D35 3.13593 0.00000 0.00003 0.00000 0.00003 3.13596 D36 -0.00298 0.00000 0.00001 0.00000 0.00001 -0.00296 D37 0.79759 0.00000 -0.00101 -0.00006 -0.00107 0.79652 D38 -1.18295 0.00000 -0.00093 -0.00002 -0.00095 -1.18390 D39 2.96245 0.00000 -0.00105 -0.00003 -0.00108 2.96137 D40 0.98191 0.00000 -0.00096 0.00000 -0.00096 0.98095 D41 -1.32276 0.00000 -0.00110 -0.00003 -0.00114 -1.32390 D42 2.97989 0.00000 -0.00102 0.00000 -0.00102 2.97887 D43 0.84629 0.00000 0.00120 0.00002 0.00123 0.84752 D44 2.96168 0.00000 0.00111 0.00003 0.00114 2.96282 D45 -1.31048 0.00000 0.00112 0.00002 0.00115 -1.30933 D46 -1.06446 0.00000 -0.00015 0.00005 -0.00010 -1.06455 D47 0.88439 0.00001 -0.00010 0.00005 -0.00005 0.88434 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-1.099994D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.997428 2.840815 0.121871 2 6 0 -4.734225 2.472814 0.580231 3 6 0 -3.644601 3.360843 0.484366 4 6 0 -3.843435 4.631060 -0.081604 5 6 0 -5.122033 4.992050 -0.542905 6 6 0 -6.193787 4.107206 -0.441816 7 1 0 -2.185045 1.822826 0.851406 8 1 0 -6.830509 2.144133 0.199927 9 1 0 -4.587169 1.485547 1.015246 10 6 0 -2.328598 2.908862 1.018459 11 6 0 -2.746873 5.645559 -0.266309 12 1 0 -5.277516 5.975037 -0.987096 13 1 0 -7.178828 4.397964 -0.801635 14 1 0 -3.028723 6.638246 0.145539 15 16 0 -0.905194 3.799722 0.308875 16 8 0 -1.542072 5.356497 0.441940 17 8 0 -0.806677 3.423151 -1.102419 18 1 0 -2.491930 5.751913 -1.343376 19 1 0 -2.300657 3.059353 2.117425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.436724 1.408923 0.000000 4 C 2.808213 2.426840 1.404745 0.000000 5 C 2.415793 2.785387 2.428771 1.406388 0.000000 6 C 1.400017 2.417879 2.813044 2.434816 1.393494 7 H 4.012828 2.644682 2.151864 3.392189 4.540263 8 H 1.088799 2.155706 3.422178 3.897009 3.403135 9 H 2.150279 1.088834 2.164948 3.413278 3.874207 10 C 3.777408 2.483793 1.490439 2.543784 3.818483 11 C 4.310844 3.838295 2.566974 1.505249 2.478904 12 H 3.401680 3.875209 3.415497 2.163973 1.089836 13 H 2.161777 3.404678 3.901304 3.420178 2.156451 14 H 4.820192 4.522004 3.351937 2.178107 2.750612 15 S 5.185105 4.061502 2.779886 3.078451 4.464181 16 O 5.126528 4.304021 2.899149 2.469135 3.730799 17 O 5.364876 4.377223 3.252012 3.423888 4.625667 18 H 4.786435 4.413688 3.222811 2.162163 2.852295 19 H 4.206674 2.937558 2.136344 3.112259 4.332764 6 7 8 9 10 6 C 0.000000 7 H 4.791746 0.000000 8 H 2.161228 4.701915 0.000000 9 H 3.402550 2.431214 2.476097 0.000000 10 C 4.302107 1.108147 4.639183 2.669640 0.000000 11 C 3.778697 4.022217 5.399393 4.725968 3.052063 12 H 2.150738 5.494026 4.300772 4.964018 4.703169 13 H 1.088262 5.856769 2.490825 4.301154 5.390259 14 H 4.094970 4.939465 5.886730 5.453022 3.893645 15 S 5.350449 2.416708 6.153227 4.405826 1.822970 16 O 4.896958 3.614957 6.192368 4.958382 2.634751 17 O 5.470401 2.877216 6.294327 4.746676 2.660612 18 H 4.149894 4.510984 5.849884 5.306129 3.699714 19 H 4.775371 1.773463 5.003398 2.986603 1.109574 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635222 2.477204 0.000000 14 H 1.111075 2.603800 4.810340 0.000000 15 S 2.670156 5.052597 6.399188 3.548701 0.000000 16 O 1.427136 4.047008 5.851348 1.985161 1.687267 17 O 3.066356 5.149157 6.453296 4.102649 1.463988 18 H 1.111927 2.817128 4.908530 1.814002 3.009770 19 H 3.545385 5.196244 5.840320 4.150529 2.401316 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 2.060567 2.884661 0.000000 19 H 2.942716 3.568153 4.389033 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 2.958115 -0.860415 0.129008 2 6 0 1.718936 -1.443677 -0.126798 3 6 0 0.559133 -0.652376 -0.244126 4 6 0 0.662765 0.741122 -0.100140 5 6 0 1.917975 1.319773 0.159740 6 6 0 3.059550 0.528570 0.272112 7 1 0 -0.770529 -2.332959 -0.048785 8 1 0 3.846263 -1.483699 0.219537 9 1 0 1.645987 -2.524716 -0.234476 10 6 0 -0.727518 -1.342425 -0.543741 11 6 0 -0.512379 1.679111 -0.170746 12 1 0 1.999960 2.400179 0.276981 13 1 0 4.025597 0.987727 0.472719 14 1 0 -0.330738 2.516497 -0.878050 15 16 0 -2.201767 -0.385674 -0.059555 16 8 0 -1.707703 1.098751 -0.691419 17 8 0 -2.225179 -0.319143 1.402733 18 1 0 -0.743674 2.090294 0.836137 19 1 0 -0.801010 -1.537508 -1.633556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488425 0.7369237 0.6155936 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 343.1220191971 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082707147E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9977 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 0.000000009 -0.000000225 0.000000181 2 6 -0.000000087 -0.000000184 -0.000000686 3 6 0.000000444 -0.000000181 0.000000310 4 6 0.000000096 -0.000000320 0.000001119 5 6 -0.000000233 0.000000083 0.000000167 6 6 0.000000011 0.000000289 -0.000000050 7 1 -0.000000368 0.000000118 0.000000251 8 1 -0.000000008 0.000000037 0.000000086 9 1 0.000000013 0.000000020 0.000000079 10 6 0.000000757 0.000001895 -0.000001754 11 6 -0.000003375 0.000003134 -0.000001750 12 1 0.000000055 -0.000000027 -0.000000061 13 1 0.000000007 -0.000000001 -0.000000033 14 1 -0.000000570 0.000000245 -0.000000197 15 16 0.000001748 -0.000003784 0.000002303 16 8 0.000000211 -0.000001512 0.000000318 17 8 0.000000070 0.000000191 0.000000071 18 1 0.000000517 -0.000000219 0.000000316 19 1 0.000000704 0.000000442 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003784 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003489 RMS 0.000000752 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -9.79D-09 DEPred=-1.10D-08 R= 8.90D-01 Trust test= 8.90D-01 RLast= 5.44D-03 DXMaxT set to 7.00D-01 ITU= 0 0 1 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00033 0.00343 0.00911 0.01167 0.01232 Eigenvalues --- 0.01752 0.01808 0.02305 0.02692 0.02779 Eigenvalues --- 0.03006 0.03565 0.03832 0.04309 0.04585 Eigenvalues --- 0.05466 0.06776 0.07708 0.08685 0.09125 Eigenvalues --- 0.09743 0.10654 0.10929 0.11051 0.11141 Eigenvalues --- 0.13458 0.14928 0.15224 0.15438 0.15813 Eigenvalues --- 0.16367 0.19534 0.21388 0.24580 0.25217 Eigenvalues --- 0.25361 0.25452 0.26359 0.26471 0.27420 Eigenvalues --- 0.27944 0.28134 0.34917 0.37223 0.40506 Eigenvalues --- 0.48665 0.49823 0.52783 0.53111 0.53679 Eigenvalues --- 0.68826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.31802724D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.84058 0.18413 -0.00335 -0.03298 0.01162 Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 R14 3.44491 0.00000 -0.00001 -0.00001 -0.00001 3.44490 R15 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09963 0.00000 0.00000 0.00000 0.00000 2.09962 R17 2.69690 0.00000 0.00001 0.00000 0.00001 2.69690 R18 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R19 3.18847 0.00000 0.00000 0.00000 0.00001 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05708 0.00000 -0.00001 0.00000 0.00000 2.05707 A9 2.14548 0.00000 0.00001 0.00000 0.00001 2.14549 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16007 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.93645 0.00000 -0.00001 0.00000 -0.00001 1.93645 A20 1.98423 0.00000 0.00001 0.00002 0.00003 1.98425 A21 1.91349 0.00000 0.00001 -0.00001 -0.00001 1.91348 A22 1.89558 0.00000 0.00001 0.00000 0.00000 1.89559 A23 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.87505 0.00000 -0.00001 -0.00001 -0.00002 1.87503 A25 1.95183 0.00000 0.00000 0.00001 0.00001 1.95183 A26 2.00159 0.00000 -0.00001 -0.00001 -0.00002 2.00157 A27 1.92875 0.00000 0.00001 -0.00001 0.00001 1.92875 A28 1.78356 0.00000 0.00000 0.00000 0.00001 1.78357 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A31 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A32 1.87767 0.00000 0.00001 0.00000 0.00001 1.87767 A33 1.91639 0.00000 0.00000 -0.00001 0.00000 1.91639 A34 2.05601 0.00000 0.00001 0.00001 0.00001 2.05603 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13923 0.00000 0.00000 0.00000 0.00001 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D6 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D7 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D10 3.12197 0.00000 0.00001 -0.00002 -0.00001 3.12196 D11 3.13868 0.00000 0.00000 0.00000 0.00000 3.13867 D12 -0.02268 0.00000 0.00001 -0.00002 -0.00001 -0.02269 D13 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00164 D14 -3.11343 0.00000 -0.00001 0.00002 0.00001 -3.11341 D15 -3.12242 0.00000 -0.00001 0.00002 0.00001 -3.12241 D16 0.04899 0.00000 -0.00002 0.00004 0.00002 0.04901 D17 0.61495 0.00000 0.00003 0.00001 0.00004 0.61499 D18 2.75750 0.00000 0.00004 0.00002 0.00006 2.75756 D19 -1.42682 0.00000 0.00003 0.00002 0.00005 -1.42677 D20 -2.54720 0.00000 0.00004 0.00000 0.00003 -2.54717 D21 -0.40465 0.00000 0.00004 0.00001 0.00005 -0.40459 D22 1.69421 0.00000 0.00004 0.00000 0.00005 1.69426 D23 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11715 0.00000 0.00001 -0.00002 -0.00001 3.11715 D26 -0.02221 0.00000 0.00001 -0.00002 -0.00001 -0.02221 D27 -2.25500 0.00000 -0.00002 -0.00006 -0.00008 -2.25508 D28 -0.23477 0.00000 -0.00002 -0.00006 -0.00008 -0.23484 D29 1.89710 0.00000 -0.00002 -0.00007 -0.00009 1.89701 D30 0.91563 0.00000 -0.00002 -0.00004 -0.00007 0.91556 D31 2.93586 0.00000 -0.00003 -0.00004 -0.00007 2.93579 D32 -1.21546 0.00000 -0.00003 -0.00005 -0.00008 -1.21554 D33 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D34 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79652 0.00000 -0.00004 -0.00003 -0.00007 0.79645 D38 -1.18390 0.00000 -0.00004 -0.00003 -0.00007 -1.18396 D39 2.96137 0.00000 -0.00004 -0.00002 -0.00006 2.96131 D40 0.98095 0.00000 -0.00004 -0.00001 -0.00005 0.98089 D41 -1.32390 0.00000 -0.00004 -0.00002 -0.00007 -1.32396 D42 2.97887 0.00000 -0.00005 -0.00002 -0.00006 2.97881 D43 0.84752 0.00000 0.00003 0.00003 0.00006 0.84758 D44 2.96282 0.00000 0.00003 0.00004 0.00006 2.96289 D45 -1.30933 0.00000 0.00003 0.00004 0.00007 -1.30926 D46 -1.06455 0.00000 0.00000 0.00001 0.00001 -1.06455 D47 0.88434 0.00000 0.00000 0.00001 0.00001 0.88435 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.307570D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5627 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8619 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9268 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7627 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6831 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6634 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5095 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1671 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9507 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6877 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6348 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.609 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1987 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4326 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8314 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6827 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.509 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1905 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3756 -DE/DX = 0.0 ! ! A30 A(16,11,18) 107.8501 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2077 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5825 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8011 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8009 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0138 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8383 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0401 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.106 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9534 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7724 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0749 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0085 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8759 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.833 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2997 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0947 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3862 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9017 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8068 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2341 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9932 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7509 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9438 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1847 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0711 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1893 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6828 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5998 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2724 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2022 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4511 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6958 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4615 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2125 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6406 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1948 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9579 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6775 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1698 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6372 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -67.8323 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.6737 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 56.2042 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -75.8536 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 170.6768 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5594 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.7574 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -75.0193 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9945 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 50.6688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.997428 2.840815 0.121871 2 6 0 -4.734225 2.472814 0.580231 3 6 0 -3.644601 3.360843 0.484366 4 6 0 -3.843435 4.631060 -0.081604 5 6 0 -5.122033 4.992050 -0.542905 6 6 0 -6.193787 4.107206 -0.441816 7 1 0 -2.185045 1.822826 0.851406 8 1 0 -6.830509 2.144133 0.199927 9 1 0 -4.587169 1.485547 1.015246 10 6 0 -2.328598 2.908862 1.018459 11 6 0 -2.746873 5.645559 -0.266309 12 1 0 -5.277516 5.975037 -0.987096 13 1 0 -7.178828 4.397964 -0.801635 14 1 0 -3.028723 6.638246 0.145539 15 16 0 -0.905194 3.799722 0.308875 16 8 0 -1.542072 5.356497 0.441940 17 8 0 -0.806677 3.423151 -1.102419 18 1 0 -2.491930 5.751913 -1.343376 19 1 0 -2.300657 3.059353 2.117425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.436724 1.408923 0.000000 4 C 2.808213 2.426840 1.404745 0.000000 5 C 2.415793 2.785387 2.428771 1.406388 0.000000 6 C 1.400017 2.417879 2.813044 2.434816 1.393494 7 H 4.012828 2.644682 2.151864 3.392189 4.540263 8 H 1.088799 2.155706 3.422178 3.897009 3.403135 9 H 2.150279 1.088834 2.164948 3.413278 3.874207 10 C 3.777408 2.483793 1.490439 2.543784 3.818483 11 C 4.310844 3.838295 2.566974 1.505249 2.478904 12 H 3.401680 3.875209 3.415497 2.163973 1.089836 13 H 2.161777 3.404678 3.901304 3.420178 2.156451 14 H 4.820192 4.522004 3.351937 2.178107 2.750612 15 S 5.185105 4.061502 2.779886 3.078451 4.464181 16 O 5.126528 4.304021 2.899149 2.469135 3.730799 17 O 5.364876 4.377223 3.252012 3.423888 4.625667 18 H 4.786435 4.413688 3.222811 2.162163 2.852295 19 H 4.206674 2.937558 2.136344 3.112259 4.332764 6 7 8 9 10 6 C 0.000000 7 H 4.791746 0.000000 8 H 2.161228 4.701915 0.000000 9 H 3.402550 2.431214 2.476097 0.000000 10 C 4.302107 1.108147 4.639183 2.669640 0.000000 11 C 3.778697 4.022217 5.399393 4.725968 3.052063 12 H 2.150738 5.494026 4.300772 4.964018 4.703169 13 H 1.088262 5.856769 2.490825 4.301154 5.390259 14 H 4.094970 4.939465 5.886730 5.453022 3.893645 15 S 5.350449 2.416708 6.153227 4.405826 1.822970 16 O 4.896958 3.614957 6.192368 4.958382 2.634751 17 O 5.470401 2.877216 6.294327 4.746676 2.660612 18 H 4.149894 4.510984 5.849884 5.306129 3.699714 19 H 4.775371 1.773463 5.003398 2.986603 1.109574 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635222 2.477204 0.000000 14 H 1.111075 2.603800 4.810340 0.000000 15 S 2.670156 5.052597 6.399188 3.548701 0.000000 16 O 1.427136 4.047008 5.851348 1.985161 1.687267 17 O 3.066356 5.149157 6.453296 4.102649 1.463988 18 H 1.111927 2.817128 4.908530 1.814002 3.009770 19 H 3.545385 5.196244 5.840320 4.150529 2.401316 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 2.060567 2.884661 0.000000 19 H 2.942716 3.568153 4.389033 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 2.958115 -0.860415 0.129008 2 6 0 1.718936 -1.443677 -0.126798 3 6 0 0.559133 -0.652376 -0.244126 4 6 0 0.662765 0.741122 -0.100140 5 6 0 1.917975 1.319773 0.159740 6 6 0 3.059550 0.528570 0.272112 7 1 0 -0.770529 -2.332959 -0.048785 8 1 0 3.846263 -1.483699 0.219537 9 1 0 1.645987 -2.524716 -0.234476 10 6 0 -0.727518 -1.342425 -0.543741 11 6 0 -0.512379 1.679111 -0.170746 12 1 0 1.999960 2.400179 0.276981 13 1 0 4.025597 0.987727 0.472719 14 1 0 -0.330738 2.516497 -0.878050 15 16 0 -2.201767 -0.385674 -0.059555 16 8 0 -1.707703 1.098751 -0.691419 17 8 0 -2.225179 -0.319143 1.402733 18 1 0 -0.743674 2.090294 0.836137 19 1 0 -0.801010 -1.537508 -1.633556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488425 0.7369237 0.6155936 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896937 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158019 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 C 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 H 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 O 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 0.807118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 C 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784074 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852899 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805162 Mulliken charges: 1 1 C -0.119036 2 C -0.201228 3 C 0.103063 4 C -0.092856 5 C -0.142137 6 C -0.158019 7 H 0.192882 8 H 0.145599 9 H 0.152072 10 C -0.606980 11 C -0.019430 12 H 0.147640 13 H 0.149182 14 H 0.155222 15 S 1.215926 16 O -0.572243 17 O -0.691595 18 H 0.147101 19 H 0.194838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049156 3 C 0.103063 4 C -0.092856 5 C 0.005503 6 C -0.008837 10 C -0.219260 11 C 0.282893 15 S 1.215926 16 O -0.572243 17 O -0.691595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4431 Y= -0.9231 Z= -2.6669 Tot= 3.1697 N-N= 3.431220191971D+02 E-N=-6.145746123137D+02 KE=-3.440784059874D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-5.9974276974,2.8408150236,0.121 8707615|C,-4.7342254622,2.4728142379,0.5802306669|C,-3.6446014731,3.36 08427791,0.4843659553|C,-3.8434354632,4.6310595788,-0.0816037005|C,-5. 1220333424,4.9920503814,-0.5429054965|C,-6.1937872212,4.1072063315,-0. 4418155381|H,-2.18504496,1.8228257051,0.851405685|H,-6.8305094779,2.14 41327016,0.1999267842|H,-4.5871689066,1.4855471134,1.0152458755|C,-2.3 285975605,2.9088620649,1.0184586174|C,-2.7468730299,5.6455589423,-0.26 63087226|H,-5.2775160911,5.9750371653,-0.987095645|H,-7.1788275947,4.3 979644043,-0.8016345326|H,-3.0287234317,6.6382464309,0.1455392261|S,-0 .9051940793,3.7997220261,0.3088746923|O,-1.5420723702,5.3564972795,0.4 419397034|O,-0.8066772599,3.4231510374,-1.1024189171|H,-2.4919300602,5 .75191342,-1.3433762613|H,-2.3006571983,3.0593526266,2.1174248462||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=8.742e-009|RMSF=1.0 37e-006|Dipole=-0.5958423,-0.0773948,1.0927672|PG=C01 [X(C8H8O2S1)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:05:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.9974276974,2.8408150236,0.1218707615 C,0,-4.7342254622,2.4728142379,0.5802306669 C,0,-3.6446014731,3.3608427791,0.4843659553 C,0,-3.8434354632,4.6310595788,-0.0816037005 C,0,-5.1220333424,4.9920503814,-0.5429054965 C,0,-6.1937872212,4.1072063315,-0.4418155381 H,0,-2.18504496,1.8228257051,0.851405685 H,0,-6.8305094779,2.1441327016,0.1999267842 H,0,-4.5871689066,1.4855471134,1.0152458755 C,0,-2.3285975605,2.9088620649,1.0184586174 C,0,-2.7468730299,5.6455589423,-0.2663087226 H,0,-5.2775160911,5.9750371653,-0.987095645 H,0,-7.1788275947,4.3979644043,-0.8016345326 H,0,-3.0287234317,6.6382464309,0.1455392261 S,0,-0.9051940793,3.7997220261,0.3088746923 O,0,-1.5420723702,5.3564972795,0.4419397034 O,0,-0.8066772599,3.4231510374,-1.1024189171 H,0,-2.4919300602,5.75191342,-1.3433762613 H,0,-2.3006571983,3.0593526266,2.1174248462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0741 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0225 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8182 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5627 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6189 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.201 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8619 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9268 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5336 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7627 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6831 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8269 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6634 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5095 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7168 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1159 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1671 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9507 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6877 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6348 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.609 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1987 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.4326 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8314 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6827 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.509 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.1905 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3756 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 107.8501 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2077 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5825 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.8011 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.8009 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0138 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8383 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0401 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.106 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9534 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7724 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0749 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0085 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8759 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.833 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2997 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0947 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3862 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9017 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8068 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2341 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 157.9932 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7509 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9438 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.1847 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.0711 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1893 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6828 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.5998 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2724 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2022 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -13.4511 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6958 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4615 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 168.2125 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6406 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1948 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9579 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6775 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1698 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 45.6372 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -67.8323 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 169.6737 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 56.2042 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -75.8536 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 170.6768 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 48.5594 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 169.7574 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -75.0193 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -60.9945 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 50.6688 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.997428 2.840815 0.121871 2 6 0 -4.734225 2.472814 0.580231 3 6 0 -3.644601 3.360843 0.484366 4 6 0 -3.843435 4.631060 -0.081604 5 6 0 -5.122033 4.992050 -0.542905 6 6 0 -6.193787 4.107206 -0.441816 7 1 0 -2.185045 1.822826 0.851406 8 1 0 -6.830509 2.144133 0.199927 9 1 0 -4.587169 1.485547 1.015246 10 6 0 -2.328598 2.908862 1.018459 11 6 0 -2.746873 5.645559 -0.266309 12 1 0 -5.277516 5.975037 -0.987096 13 1 0 -7.178828 4.397964 -0.801635 14 1 0 -3.028723 6.638246 0.145539 15 16 0 -0.905194 3.799722 0.308875 16 8 0 -1.542072 5.356497 0.441940 17 8 0 -0.806677 3.423151 -1.102419 18 1 0 -2.491930 5.751913 -1.343376 19 1 0 -2.300657 3.059353 2.117425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.436724 1.408923 0.000000 4 C 2.808213 2.426840 1.404745 0.000000 5 C 2.415793 2.785387 2.428771 1.406388 0.000000 6 C 1.400017 2.417879 2.813044 2.434816 1.393494 7 H 4.012828 2.644682 2.151864 3.392189 4.540263 8 H 1.088799 2.155706 3.422178 3.897009 3.403135 9 H 2.150279 1.088834 2.164948 3.413278 3.874207 10 C 3.777408 2.483793 1.490439 2.543784 3.818483 11 C 4.310844 3.838295 2.566974 1.505249 2.478904 12 H 3.401680 3.875209 3.415497 2.163973 1.089836 13 H 2.161777 3.404678 3.901304 3.420178 2.156451 14 H 4.820192 4.522004 3.351937 2.178107 2.750612 15 S 5.185105 4.061502 2.779886 3.078451 4.464181 16 O 5.126528 4.304021 2.899149 2.469135 3.730799 17 O 5.364876 4.377223 3.252012 3.423888 4.625667 18 H 4.786435 4.413688 3.222811 2.162163 2.852295 19 H 4.206674 2.937558 2.136344 3.112259 4.332764 6 7 8 9 10 6 C 0.000000 7 H 4.791746 0.000000 8 H 2.161228 4.701915 0.000000 9 H 3.402550 2.431214 2.476097 0.000000 10 C 4.302107 1.108147 4.639183 2.669640 0.000000 11 C 3.778697 4.022217 5.399393 4.725968 3.052063 12 H 2.150738 5.494026 4.300772 4.964018 4.703169 13 H 1.088262 5.856769 2.490825 4.301154 5.390259 14 H 4.094970 4.939465 5.886730 5.453022 3.893645 15 S 5.350449 2.416708 6.153227 4.405826 1.822970 16 O 4.896958 3.614957 6.192368 4.958382 2.634751 17 O 5.470401 2.877216 6.294327 4.746676 2.660612 18 H 4.149894 4.510984 5.849884 5.306129 3.699714 19 H 4.775371 1.773463 5.003398 2.986603 1.109574 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635222 2.477204 0.000000 14 H 1.111075 2.603800 4.810340 0.000000 15 S 2.670156 5.052597 6.399188 3.548701 0.000000 16 O 1.427136 4.047008 5.851348 1.985161 1.687267 17 O 3.066356 5.149157 6.453296 4.102649 1.463988 18 H 1.111927 2.817128 4.908530 1.814002 3.009770 19 H 3.545385 5.196244 5.840320 4.150529 2.401316 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 2.060567 2.884661 0.000000 19 H 2.942716 3.568153 4.389033 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 2.958115 -0.860415 0.129008 2 6 0 1.718936 -1.443677 -0.126798 3 6 0 0.559133 -0.652376 -0.244126 4 6 0 0.662765 0.741122 -0.100140 5 6 0 1.917975 1.319773 0.159740 6 6 0 3.059550 0.528570 0.272112 7 1 0 -0.770529 -2.332959 -0.048785 8 1 0 3.846263 -1.483699 0.219537 9 1 0 1.645987 -2.524716 -0.234476 10 6 0 -0.727518 -1.342425 -0.543741 11 6 0 -0.512379 1.679111 -0.170746 12 1 0 1.999960 2.400179 0.276981 13 1 0 4.025597 0.987727 0.472719 14 1 0 -0.330738 2.516497 -0.878050 15 16 0 -2.201767 -0.385674 -0.059555 16 8 0 -1.707703 1.098751 -0.691419 17 8 0 -2.225179 -0.319143 1.402733 18 1 0 -0.743674 2.090294 0.836137 19 1 0 -0.801010 -1.537508 -1.633556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488425 0.7369237 0.6155936 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 343.1220191971 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\CP2215_SO2_endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082707142E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896937 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158019 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 C 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 H 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 O 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 0.807118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 C 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784075 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852899 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805162 Mulliken charges: 1 1 C -0.119036 2 C -0.201228 3 C 0.103063 4 C -0.092855 5 C -0.142137 6 C -0.158019 7 H 0.192882 8 H 0.145599 9 H 0.152072 10 C -0.606980 11 C -0.019430 12 H 0.147640 13 H 0.149182 14 H 0.155222 15 S 1.215925 16 O -0.572243 17 O -0.691595 18 H 0.147101 19 H 0.194838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049156 3 C 0.103063 4 C -0.092855 5 C 0.005503 6 C -0.008837 10 C -0.219260 11 C 0.282893 15 S 1.215925 16 O -0.572243 17 O -0.691595 APT charges: 1 1 C -0.133467 2 C -0.242699 3 C 0.192391 4 C -0.109849 5 C -0.124388 6 C -0.241854 7 H 0.217861 8 H 0.180705 9 H 0.178505 10 C -0.813830 11 C 0.083884 12 H 0.170477 13 H 0.188375 14 H 0.131719 15 S 1.564356 16 O -0.781134 17 O -0.775200 18 H 0.113375 19 H 0.200784 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047237 2 C -0.064194 3 C 0.192391 4 C -0.109849 5 C 0.046090 6 C -0.053479 10 C -0.395185 11 C 0.328979 15 S 1.564356 16 O -0.781134 17 O -0.775200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4431 Y= -0.9231 Z= -2.6669 Tot= 3.1697 N-N= 3.431220191971D+02 E-N=-6.145746123285D+02 KE=-3.440784059978D+01 Exact polarizability: 119.845 -0.597 102.527 1.171 0.676 50.090 Approx polarizability: 87.924 0.839 93.852 2.990 0.607 44.291 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 --- -1.3423 -0.5816 -0.1162 0.1583 0.9555 1.2929 Low frequencies --- 27.8924 97.2403 141.3241 Diagonal vibrational polarizability: 184.7656564 48.9367391 59.0237256 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 -- 27.8923 97.2403 141.3241 Red. masses -- 4.1162 5.3640 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6999 9.0816 11.3943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 17 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.4863 254.8679 294.3874 Red. masses -- 3.1024 3.3810 7.3355 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3591 3.3130 19.6026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 0.02 -0.07 0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.08 0.23 0.21 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 16 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 7 8 9 A A A Frequencies -- 338.9680 393.0105 410.1083 Red. masses -- 5.8840 9.0049 2.4855 Frc consts -- 0.3983 0.8195 0.2463 IR Inten -- 20.3489 26.3023 12.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 0.32 -0.06 0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 16 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 17 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 18 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0464 454.8086 568.7223 Red. masses -- 6.2530 2.7004 6.2541 Frc consts -- 0.7037 0.3291 1.1918 IR Inten -- 21.7278 1.4292 1.5824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 17 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8959 639.2070 663.1904 Red. masses -- 6.2124 3.4195 5.8266 Frc consts -- 1.3794 0.8232 1.5099 IR Inten -- 36.0378 26.2067 68.2386 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 -0.08 0.00 0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 0.04 -0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 -0.02 -0.07 0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 0.05 -0.02 -0.05 7 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 -0.17 -0.10 -0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 -0.09 0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 0.01 0.12 -0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 -0.01 -0.03 0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 -0.08 -0.08 -0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 -0.05 -0.09 0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 0.04 0.04 -0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 -0.01 -0.02 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 0.09 0.18 -0.05 16 8 0.21 -0.17 0.10 0.07 0.14 -0.04 -0.03 -0.32 0.17 17 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 -0.03 -0.23 0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 0.12 0.21 -0.04 16 17 18 A A A Frequencies -- 746.9380 792.7587 828.0879 Red. masses -- 4.9304 1.2671 4.6024 Frc consts -- 1.6207 0.4692 1.8595 IR Inten -- 22.7612 47.8257 13.0677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8496 873.4759 897.5033 Red. masses -- 1.9678 2.7175 1.4065 Frc consts -- 0.8472 1.2216 0.6675 IR Inten -- 41.3061 16.6162 10.1552 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.32 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.31 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8503 971.1623 984.4287 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2876 8.7306 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1057.9981 1070.2327 1092.8634 Red. masses -- 2.3419 5.3125 1.7056 Frc consts -- 1.5445 3.5851 1.2002 IR Inten -- 94.7884 124.8497 40.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5533 1151.5036 1155.3972 Red. masses -- 5.7743 1.2208 1.3540 Frc consts -- 4.2262 0.9538 1.0650 IR Inten -- 37.1337 4.8616 4.0869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5026 1204.4265 1234.9979 Red. masses -- 1.3675 1.1580 1.1517 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.2047 39.4110 44.0515 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 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6969 1245.3258 1275.8239 Red. masses -- 1.1658 1.2199 1.4354 Frc consts -- 1.0607 1.1146 1.3766 IR Inten -- 19.1691 4.0754 45.5969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 -0.04 0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1281 1304.2985 1347.7859 Red. masses -- 2.0787 1.3125 4.2164 Frc consts -- 2.0133 1.3155 4.5127 IR Inten -- 33.0325 16.4799 1.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.01 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8505 1535.3293 1645.1057 Red. masses -- 4.6885 4.9086 10.4014 Frc consts -- 6.0332 6.8173 16.5855 IR Inten -- 18.5061 35.5112 0.9264 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6565 2647.9784 2663.5369 Red. masses -- 10.6703 1.0840 1.0861 Frc consts -- 17.0672 4.4783 4.5398 IR Inten -- 16.7580 51.2259 102.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.03 -0.01 0.09 0.45 -0.33 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.6280 2732.1180 2747.7587 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6040 102.8170 26.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4881 2757.7620 2767.2928 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2438 206.0015 130.5947 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 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 -- 839.866662449.020452931.70867 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14884 0.73692 0.61559 Zero-point vibrational energy 355782.9 (Joules/Mol) 85.03414 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.91 203.33 324.42 366.70 (Kelvin) 423.56 487.70 565.45 590.05 628.81 654.37 818.26 883.26 919.68 954.18 1074.68 1140.60 1191.43 1229.94 1256.74 1291.31 1357.99 1397.28 1416.37 1522.22 1539.82 1572.38 1603.59 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.74 1835.62 1844.69 1876.59 1939.16 2126.29 2208.99 2366.94 2370.61 3809.85 3832.23 3901.42 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137568D-45 -45.861482 -105.599964 Total V=0 0.294377D+17 16.468904 37.921054 Vib (Bot) 0.182808D-59 -59.738004 -137.551838 Vib (Bot) 1 0.742386D+01 0.870630 2.004699 Vib (Bot) 2 0.211163D+01 0.324618 0.747462 Vib (Bot) 3 0.143827D+01 0.157842 0.363444 Vib (Bot) 4 0.875193D+00 -0.057896 -0.133311 Vib (Bot) 5 0.763996D+00 -0.116909 -0.269193 Vib (Bot) 6 0.648035D+00 -0.188402 -0.433811 Vib (Bot) 7 0.548152D+00 -0.261099 -0.601202 Vib (Bot) 8 0.455824D+00 -0.341203 -0.785649 Vib (Bot) 9 0.431369D+00 -0.365151 -0.840792 Vib (Bot) 10 0.396472D+00 -0.401787 -0.925149 Vib (Bot) 11 0.375579D+00 -0.425299 -0.979288 Vib (Bot) 12 0.270958D+00 -0.567099 -1.305793 Vib (Bot) 13 0.239751D+00 -0.620240 -1.428156 Vib (V=0) 0.391185D+03 2.592382 5.969180 Vib (V=0) 1 0.794068D+01 0.899858 2.071999 Vib (V=0) 2 0.267002D+01 0.426515 0.982087 Vib (V=0) 3 0.202271D+01 0.305933 0.704436 Vib (V=0) 4 0.150795D+01 0.178387 0.410751 Vib (V=0) 5 0.141307D+01 0.150162 0.345762 Vib (V=0) 6 0.131850D+01 0.120081 0.276498 Vib (V=0) 7 0.124194D+01 0.094100 0.216672 Vib (V=0) 8 0.117659D+01 0.070625 0.162621 Vib (V=0) 9 0.116036D+01 0.064594 0.148733 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051287 0.118092 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879039D+06 5.944008 13.686585 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000017 -0.000000235 0.000000187 2 6 -0.000000100 -0.000000187 -0.000000689 3 6 0.000000448 -0.000000168 0.000000308 4 6 0.000000103 -0.000000329 0.000001126 5 6 -0.000000246 0.000000079 0.000000163 6 6 0.000000016 0.000000302 -0.000000054 7 1 -0.000000368 0.000000118 0.000000250 8 1 -0.000000008 0.000000037 0.000000085 9 1 0.000000014 0.000000019 0.000000079 10 6 0.000000756 0.000001893 -0.000001753 11 6 -0.000003374 0.000003134 -0.000001750 12 1 0.000000055 -0.000000028 -0.000000061 13 1 0.000000007 -0.000000001 -0.000000033 14 1 -0.000000570 0.000000246 -0.000000197 15 16 0.000001749 -0.000003783 0.000002303 16 8 0.000000211 -0.000001511 0.000000319 17 8 0.000000069 0.000000190 0.000000069 18 1 0.000000516 -0.000000219 0.000000316 19 1 0.000000705 0.000000442 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003783 RMS 0.000001038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003489 RMS 0.000000752 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48203 0.49707 0.52469 0.53126 0.53996 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 77.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R14 3.44491 0.00000 0.00000 -0.00001 -0.00001 3.44490 R15 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69690 0.00000 0.00000 0.00001 0.00001 2.69690 R18 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R19 3.18847 0.00000 0.00000 0.00001 0.00001 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05708 0.00000 0.00000 0.00000 0.00000 2.05707 A9 2.14548 0.00000 0.00000 0.00000 0.00000 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16007 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.93645 0.00000 0.00000 -0.00001 -0.00001 1.93645 A20 1.98423 0.00000 0.00000 0.00002 0.00002 1.98425 A21 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A22 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A23 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.87505 0.00000 0.00000 -0.00002 -0.00002 1.87503 A25 1.95183 0.00000 0.00000 0.00001 0.00001 1.95183 A26 2.00159 0.00000 0.00000 -0.00002 -0.00002 2.00157 A27 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A28 1.78356 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A31 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A32 1.87767 0.00000 0.00000 0.00001 0.00001 1.87767 A33 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A34 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D6 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D7 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D10 3.12197 0.00000 0.00000 -0.00002 -0.00002 3.12195 D11 3.13868 0.00000 0.00000 -0.00001 -0.00001 3.13867 D12 -0.02268 0.00000 0.00000 -0.00001 -0.00001 -0.02270 D13 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00164 D14 -3.11343 0.00000 0.00000 0.00002 0.00002 -3.11340 D15 -3.12242 0.00000 0.00000 0.00002 0.00002 -3.12240 D16 0.04899 0.00000 0.00000 0.00003 0.00003 0.04902 D17 0.61495 0.00000 0.00000 0.00002 0.00002 0.61497 D18 2.75750 0.00000 0.00000 0.00004 0.00004 2.75754 D19 -1.42682 0.00000 0.00000 0.00003 0.00003 -1.42680 D20 -2.54720 0.00000 0.00000 0.00001 0.00001 -2.54719 D21 -0.40465 0.00000 0.00000 0.00003 0.00003 -0.40462 D22 1.69421 0.00000 0.00000 0.00002 0.00002 1.69423 D23 0.00330 0.00000 0.00000 -0.00001 -0.00001 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11715 0.00000 0.00000 -0.00002 -0.00002 3.11714 D26 -0.02221 0.00000 0.00000 -0.00001 -0.00001 -0.02222 D27 -2.25500 0.00000 0.00000 -0.00007 -0.00007 -2.25507 D28 -0.23477 0.00000 0.00000 -0.00007 -0.00007 -0.23484 D29 1.89710 0.00000 0.00000 -0.00008 -0.00008 1.89702 D30 0.91563 0.00000 0.00000 -0.00006 -0.00006 0.91557 D31 2.93586 0.00000 0.00000 -0.00006 -0.00006 2.93580 D32 -1.21546 0.00000 0.00000 -0.00007 -0.00007 -1.21553 D33 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D34 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D35 3.13596 0.00000 0.00000 -0.00001 -0.00001 3.13596 D36 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79652 0.00000 0.00000 -0.00006 -0.00006 0.79647 D38 -1.18390 0.00000 0.00000 -0.00005 -0.00005 -1.18395 D39 2.96137 0.00000 0.00000 -0.00004 -0.00004 2.96132 D40 0.98095 0.00000 0.00000 -0.00004 -0.00004 0.98091 D41 -1.32390 0.00000 0.00000 -0.00005 -0.00005 -1.32395 D42 2.97887 0.00000 0.00000 -0.00005 -0.00005 2.97883 D43 0.84752 0.00000 0.00000 0.00005 0.00005 0.84757 D44 2.96282 0.00000 0.00000 0.00005 0.00005 2.96287 D45 -1.30933 0.00000 0.00000 0.00005 0.00005 -1.30928 D46 -1.06455 0.00000 0.00000 0.00001 0.00001 -1.06454 D47 0.88434 0.00000 0.00000 0.00002 0.00002 0.88435 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.969520D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5627 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8619 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9268 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7627 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6831 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6634 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5095 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1671 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9507 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6877 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6348 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.609 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1987 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4326 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8314 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6827 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.509 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1905 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3756 -DE/DX = 0.0 ! ! A30 A(16,11,18) 107.8501 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2077 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5825 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8011 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8009 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0138 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8383 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0401 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.106 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9534 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7724 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0749 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0085 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8759 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.833 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2997 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0947 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3862 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9017 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8068 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2341 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9932 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7509 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9438 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1847 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0711 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1893 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6828 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5998 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2724 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2022 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4511 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6958 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4615 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2125 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6406 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1948 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9579 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6775 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1698 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6372 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -67.8323 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.6737 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 56.2042 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -75.8536 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 170.6768 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5594 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.7574 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -75.0193 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9945 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 50.6688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-5.9974276974,2.8408150236,0.1218707615|C,-4 .7342254622,2.4728142379,0.5802306669|C,-3.6446014731,3.3608427791,0.4 843659553|C,-3.8434354632,4.6310595788,-0.0816037005|C,-5.1220333424,4 .9920503814,-0.5429054965|C,-6.1937872212,4.1072063315,-0.4418155381|H ,-2.18504496,1.8228257051,0.851405685|H,-6.8305094779,2.1441327016,0.1 999267842|H,-4.5871689066,1.4855471134,1.0152458755|C,-2.3285975605,2. 9088620649,1.0184586174|C,-2.7468730299,5.6455589423,-0.2663087226|H,- 5.2775160911,5.9750371653,-0.987095645|H,-7.1788275947,4.3979644043,-0 .8016345326|H,-3.0287234317,6.6382464309,0.1455392261|S,-0.9051940793, 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:05:55 2018.