Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14172. 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 \Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=4,14=-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; 1/14=-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 -4.46885 -1.70921 0.00026 C -3.09605 -1.70921 0.00026 C -2.37411 -0.48409 0.00026 C -3.09198 0.73978 0.00063 C -4.54313 0.69407 0.00228 C -5.1849 -0.48757 0.0005 H -0.39825 -1.36988 0.00001 H -5.02958 -2.65556 0.00018 H -2.53126 -2.65353 0.00004 C -0.95238 -0.45455 0. C -2.36923 1.9645 0.00075 H -5.09231 1.64741 0.00209 H -6.28454 -0.51394 0.0006 H -2.89537 2.89621 0.001 H -1.29928 1.9543 0.00058 H -0.43675 0.48302 -0.00021 S -3.366 -1.56446 -1.65158 O -4.2043 -0.05698 -1.85299 O -3.54205 -1.40562 -3.84916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.416 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.422 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.68 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4189 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.422 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4519 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.4221 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3447 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(5,18) 2.03 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7366 calculate D2E/DX2 analytically ! ! R20 R(17,19) 2.2103 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3763 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.6477 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5099 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.8832 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 80.7532 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 118.6069 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.4209 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 98.9876 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.0959 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.7004 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.2037 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.5899 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.0596 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.3504 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.3112 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 118.1401 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 81.0125 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 121.5485 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 75.7196 calculate D2E/DX2 analytically ! ! A21 A(12,5,18) 113.8126 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.1166 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 119.0027 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.8806 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 120.0 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 120.0 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 120.0 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 120.0 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 120.0 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 120.0 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 105.45 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 77.5177 calculate D2E/DX2 analytically ! ! A33 A(5,18,17) 107.2016 calculate D2E/DX2 analytically ! ! A34 L(2,17,19,18,-1) 182.9677 calculate D2E/DX2 analytically ! ! A35 L(2,17,19,18,-2) 176.1667 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9971 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -85.0029 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 179.9952 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.009 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 95.0033 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0775 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -179.9936 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 179.9165 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0171 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -179.9875 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.0011 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 79.5199 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -100.4847 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 62.4567 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -58.4198 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,18) -177.4928 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0576 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.9947 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -179.9379 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.0008 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.0135 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 179.9865 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.9818 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.0182 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1445 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.9725 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) -67.7028 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 179.9206 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 0.0925 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,18) 112.3622 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.9984 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) -0.0016 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.067 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) 179.933 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 0.1546 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -179.9301 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 179.9767 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.1079 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) 70.5498 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,13) -109.5348 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) 64.3238 calculate D2E/DX2 analytically ! ! D45 D(6,5,18,17) -60.2535 calculate D2E/DX2 analytically ! ! D46 D(12,5,18,17) -178.7962 calculate D2E/DX2 analytically ! ! D47 D(2,17,18,5) -3.8333 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,5) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.468847 -1.709209 0.000263 2 6 0 -3.096046 -1.709209 0.000263 3 6 0 -2.374108 -0.484088 0.000263 4 6 0 -3.091978 0.739778 0.000633 5 6 0 -4.543133 0.694066 0.002281 6 6 0 -5.184899 -0.487570 0.000497 7 1 0 -0.398245 -1.369878 0.000014 8 1 0 -5.029578 -2.655555 0.000183 9 1 0 -2.531257 -2.653531 0.000035 10 6 0 -0.952381 -0.454545 0.000000 11 6 0 -2.369228 1.964504 0.000748 12 1 0 -5.092311 1.647409 0.002093 13 1 0 -6.284536 -0.513937 0.000599 14 1 0 -2.895370 2.896209 0.001000 15 1 0 -1.299277 1.954303 0.000583 16 1 0 -0.436748 0.483016 -0.000212 17 16 0 -3.366001 -1.564457 -1.651576 18 8 0 -4.204299 -0.056981 -1.852988 19 8 0 -3.542045 -1.405620 -3.849159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.404424 2.805316 2.468344 1.451876 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.344668 7 H 4.084721 2.719058 2.165331 3.421526 4.630331 8 H 1.099995 2.152700 3.430275 3.909294 3.384760 9 H 2.155458 1.100332 2.175127 3.439325 3.905645 10 C 3.733593 2.483844 1.422034 2.450364 3.769989 11 C 4.231379 3.744921 2.448597 1.422083 2.517911 12 H 3.414030 3.905377 3.454260 2.196618 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.119377 14 H 4.866797 4.609788 3.420252 2.165375 2.750374 15 H 4.844327 4.080405 2.664773 2.165375 3.480058 16 H 4.589518 3.446407 2.165331 2.667616 4.111806 17 S 1.991430 1.680000 2.208986 2.848575 3.036743 18 O 2.496874 2.718938 2.639424 2.303908 2.030000 19 O 3.971042 3.887047 4.126905 4.430146 4.499383 6 7 8 9 10 6 C 0.000000 7 H 4.867291 0.000000 8 H 2.173542 4.806476 0.000000 9 H 3.425376 2.489479 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.873354 5.331267 4.620877 2.803436 12 H 2.136987 5.580169 4.303422 5.005706 4.642977 13 H 1.099953 5.948198 2.482226 4.320297 5.332486 14 H 4.085573 4.943190 5.947851 5.561672 3.873340 15 H 4.589206 3.444131 5.930088 4.769687 2.433699 16 H 4.846337 1.853294 5.562798 3.771591 1.070000 17 S 2.682801 3.401938 2.585786 2.147254 3.128125 18 O 2.140651 4.432083 3.296652 3.602060 3.763854 19 O 4.285048 4.969999 4.311905 4.170764 4.735708 11 12 13 14 15 11 C 0.000000 12 H 2.741484 0.000000 13 H 4.633822 2.468364 0.000000 14 H 1.070000 2.527064 4.807863 0.000000 15 H 1.070000 3.805430 5.562825 1.853294 0.000000 16 H 2.435012 4.798967 5.932162 3.445043 1.705474 17 S 4.022100 4.003854 3.514416 4.780171 4.402573 18 O 3.300034 2.671111 2.823469 3.724499 3.990006 19 O 5.249287 5.153295 4.810092 5.809272 5.580287 16 17 18 19 16 H 0.000000 17 S 3.936963 0.000000 18 O 4.233063 1.736604 0.000000 19 O 5.293790 2.210338 2.498421 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660870 0.937962 1.409244 2 6 0 -0.148168 -0.335424 1.423660 3 6 0 0.928178 -0.690081 0.564699 4 6 0 1.466212 0.290579 -0.308233 5 6 0 0.895223 1.625338 -0.289975 6 6 0 -0.123712 1.916326 0.537810 7 1 0 1.082666 -2.750676 1.211801 8 1 0 -1.493493 1.214742 2.072660 9 1 0 -0.559205 -1.102175 2.097360 10 6 0 1.478434 -2.001325 0.558547 11 6 0 2.542676 -0.064902 -1.166825 12 1 0 1.317759 2.379816 -0.970186 13 1 0 -0.551691 2.929578 0.544984 14 1 0 2.959854 0.662764 -1.831178 15 1 0 2.935447 -1.060037 -1.148491 16 1 0 2.288240 -2.238612 -0.099336 17 16 0 -1.232965 -0.495574 0.150881 18 8 0 -0.684998 0.615017 -1.066540 19 8 0 -2.629999 -0.887150 -1.516619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4502094 1.0104135 0.9161950 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1600316254 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) = 0.431365873943 A.U. after 42 cycles NFock= 41 Conv=0.62D-08 -V/T= 1.0127 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=1.08D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.29D-03 Max=3.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.70D-03 Max=2.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=6.68D-04 Max=8.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=2.52D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.03D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-05 Max=1.15D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.46D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 57 RMS=9.15D-07 Max=1.49D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 46 RMS=2.72D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 25 RMS=6.87D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 10 RMS=1.69D-08 Max=1.78D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 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 -- -1.27113 -1.07815 -1.05521 -0.98641 -0.92950 Alpha occ. eigenvalues -- -0.89657 -0.84556 -0.83132 -0.79433 -0.75663 Alpha occ. eigenvalues -- -0.67196 -0.65050 -0.61797 -0.58526 -0.57179 Alpha occ. eigenvalues -- -0.56059 -0.53906 -0.52263 -0.49767 -0.49123 Alpha occ. eigenvalues -- -0.48177 -0.47534 -0.44887 -0.40165 -0.36603 Alpha occ. eigenvalues -- -0.34760 -0.32585 -0.31289 -0.30707 Alpha virt. eigenvalues -- -0.11645 -0.06521 -0.02687 -0.01543 0.01088 Alpha virt. eigenvalues -- 0.02165 0.04892 0.10126 0.10524 0.11572 Alpha virt. eigenvalues -- 0.12253 0.13010 0.13667 0.14428 0.14843 Alpha virt. eigenvalues -- 0.15367 0.15606 0.15824 0.16724 0.16876 Alpha virt. eigenvalues -- 0.17035 0.17895 0.18134 0.18298 0.19401 Alpha virt. eigenvalues -- 0.20165 0.21293 0.22510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.356152 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.975123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.036782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.896311 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124931 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.844549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.819163 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.785057 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.355729 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.250141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838154 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.821354 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847524 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837016 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837291 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 5.289775 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.493390 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.477530 Mulliken charges: 1 1 C -0.114028 2 C -0.356152 3 C 0.024877 4 C -0.036782 5 C 0.103689 6 C -0.124931 7 H 0.155451 8 H 0.180837 9 H 0.214943 10 C -0.355729 11 C -0.250141 12 H 0.161846 13 H 0.178646 14 H 0.152476 15 H 0.162984 16 H 0.162709 17 S 0.710225 18 O -0.493390 19 O -0.477530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066809 2 C -0.141209 3 C 0.024877 4 C -0.036782 5 C 0.265535 6 C 0.053715 10 C -0.037568 11 C 0.065319 17 S 0.710225 18 O -0.493390 19 O -0.477530 APT charges: 1 1 C -0.114028 2 C -0.356152 3 C 0.024877 4 C -0.036782 5 C 0.103689 6 C -0.124931 7 H 0.155451 8 H 0.180837 9 H 0.214943 10 C -0.355729 11 C -0.250141 12 H 0.161846 13 H 0.178646 14 H 0.152476 15 H 0.162984 16 H 0.162709 17 S 0.710225 18 O -0.493390 19 O -0.477530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066809 2 C -0.141209 3 C 0.024877 4 C -0.036782 5 C 0.265535 6 C 0.053715 10 C -0.037568 11 C 0.065319 17 S 0.710225 18 O -0.493390 19 O -0.477530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7853 Y= 2.3211 Z= 4.8776 Tot= 7.2165 N-N= 3.501600316254D+02 E-N=-6.283254232190D+02 KE=-3.389083435809D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 142.310 40.282 121.313 19.276 15.287 111.011 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 -0.109505580 -0.027587547 0.032367866 2 6 0.091402968 -0.030847707 0.057501022 3 6 0.150939453 0.030214465 0.053774411 4 6 0.041425739 0.110869056 0.018226711 5 6 0.024290840 0.045603665 -0.036147647 6 6 -0.047625135 -0.053236816 0.025599681 7 1 0.004779374 0.001927489 0.000974379 8 1 -0.003299808 -0.000694439 0.008385178 9 1 0.009711428 -0.014612406 0.029229252 10 6 -0.074516506 -0.012109910 0.002296803 11 6 -0.053570019 -0.060710933 0.001457135 12 1 0.001484272 -0.000401829 -0.003142860 13 1 0.000276005 -0.002377916 -0.002191723 14 1 0.002700098 0.003965860 -0.000421708 15 1 0.003696967 0.005688533 -0.001107864 16 1 0.006653486 -0.001347431 -0.001758052 17 16 -0.085293643 0.025141040 -0.275524616 18 8 0.025369742 -0.029272051 -0.012879491 19 8 0.011080321 0.009788876 0.103361522 ------------------------------------------------------------------- Cartesian Forces: Max 0.275524616 RMS 0.057298823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.168000966 RMS 0.029671864 Search for a local minimum. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39006 -0.15664 -0.03088 -0.01596 -0.00376 Eigenvalues --- 0.00183 0.01073 0.01374 0.01450 0.01499 Eigenvalues --- 0.01563 0.01848 0.02071 0.02424 0.02601 Eigenvalues --- 0.03267 0.04701 0.04792 0.05257 0.07200 Eigenvalues --- 0.07395 0.08325 0.08373 0.09062 0.11198 Eigenvalues --- 0.11509 0.11645 0.12187 0.13082 0.14581 Eigenvalues --- 0.15649 0.16789 0.17753 0.25601 0.25953 Eigenvalues --- 0.26482 0.26970 0.27030 0.27254 0.27562 Eigenvalues --- 0.27766 0.29550 0.30327 0.37687 0.41701 Eigenvalues --- 0.43098 0.50756 0.56063 0.63639 0.67484 Eigenvalues --- 0.73288 RFO step: Lambda=-3.90104908D-01 EMin=-3.90057738D-01 I= 1 Eig= -3.90D-01 Dot1= 2.05D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.57D-01 Dot1= 2.99D-02 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -3.09D-02 Dot1= 4.50D-03 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 3.65D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.47D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11974946 RMS(Int)= 0.02270948 Iteration 2 RMS(Cart)= 0.02557869 RMS(Int)= 0.00212794 Iteration 3 RMS(Cart)= 0.00205881 RMS(Int)= 0.00083652 Iteration 4 RMS(Cart)= 0.00000357 RMS(Int)= 0.00083651 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.10650 0.00000 0.00224 0.00209 2.59630 R2 2.67590 -0.00304 0.00000 -0.11257 -0.11396 2.56194 R3 2.07869 0.00228 0.00000 -0.00061 -0.00061 2.07808 R4 2.68721 0.07813 0.00000 -0.00943 -0.00989 2.67732 R5 2.07933 0.01752 0.00000 -0.00380 -0.00380 2.07553 R6 3.17474 0.16800 0.00000 0.05644 0.05774 3.23248 R7 2.68127 0.05202 0.00000 -0.01190 -0.01206 2.66921 R8 2.68725 -0.06331 0.00000 0.00462 0.00462 2.69188 R9 2.74365 0.02891 0.00000 -0.01259 -0.01228 2.73137 R10 2.68735 -0.06795 0.00000 0.00394 0.00394 2.69129 R11 2.54105 0.07460 0.00000 0.05884 0.05757 2.59862 R12 2.07909 -0.00109 0.00000 0.00239 0.00239 2.08148 R13 3.83614 0.02457 0.00000 -0.02885 -0.02929 3.80686 R14 2.07861 -0.00022 0.00000 0.00155 0.00155 2.08016 R15 2.02201 0.00083 0.00000 -0.00037 -0.00037 2.02164 R16 2.02201 0.00203 0.00000 -0.00146 -0.00146 2.02055 R17 2.02201 0.00213 0.00000 0.00060 0.00060 2.02260 R18 2.02201 0.00364 0.00000 0.00158 0.00158 2.02358 R19 3.28171 -0.03136 0.00000 0.07241 0.07407 3.35578 R20 4.17693 -0.10294 0.00000 -0.31194 -0.31194 3.86499 A1 2.10096 -0.01518 0.00000 0.01119 0.01124 2.11220 A2 2.10570 0.01017 0.00000 -0.01739 -0.01773 2.08797 A3 2.07652 0.00501 0.00000 0.00621 0.00583 2.08235 A4 2.10330 0.01688 0.00000 0.01075 0.01153 2.11483 A5 2.10981 -0.01004 0.00000 -0.00071 -0.00139 2.10842 A6 1.40941 -0.00610 0.00000 0.13824 0.13890 1.54831 A7 2.07008 -0.00683 0.00000 -0.01003 -0.01088 2.05920 A8 1.57814 0.00838 0.00000 -0.04844 -0.05036 1.52778 A9 1.72766 0.02281 0.00000 -0.05414 -0.05434 1.67332 A10 2.07862 -0.02249 0.00000 -0.00520 -0.00640 2.07221 A11 2.12407 -0.00389 0.00000 0.00441 0.00500 2.12907 A12 2.08050 0.02638 0.00000 0.00079 0.00139 2.08188 A13 2.06978 -0.00236 0.00000 -0.01757 -0.01797 2.05181 A14 2.07798 0.02234 0.00000 0.00895 0.00915 2.08713 A15 2.13542 -0.01998 0.00000 0.00863 0.00882 2.14424 A16 2.09983 0.02840 0.00000 0.01011 0.01079 2.11062 A17 2.06193 -0.01807 0.00000 -0.00086 -0.00106 2.06087 A18 1.41393 0.01981 0.00000 -0.06404 -0.06441 1.34953 A19 2.12142 -0.01029 0.00000 -0.00920 -0.00983 2.11159 A20 1.32156 0.01354 0.00000 0.08521 0.08330 1.40486 A21 1.98640 -0.01031 0.00000 -0.00324 -0.00195 1.98446 A22 2.11388 -0.00521 0.00000 -0.00921 -0.01008 2.10381 A23 2.07699 0.00013 0.00000 0.01450 0.01487 2.09186 A24 2.09231 0.00509 0.00000 -0.00527 -0.00490 2.08741 A25 2.09440 0.00249 0.00000 -0.00064 -0.00064 2.09376 A26 2.09440 0.00531 0.00000 0.00113 0.00113 2.09552 A27 2.09440 -0.00780 0.00000 -0.00049 -0.00049 2.09390 A28 2.09440 0.00194 0.00000 0.00162 0.00162 2.09602 A29 2.09440 0.00482 0.00000 -0.00305 -0.00305 2.09134 A30 2.09440 -0.00676 0.00000 0.00143 0.00143 2.09582 A31 1.84045 -0.01833 0.00000 -0.09797 -0.09652 1.74393 A32 1.35294 -0.01952 0.00000 0.30713 0.30641 1.65935 A33 1.87102 0.02730 0.00000 0.04676 0.04561 1.91663 A34 3.19339 -0.03785 0.00000 0.20917 0.20989 3.40328 A35 3.07469 -0.02636 0.00000 -0.06569 -0.06523 3.00946 D1 -0.00019 0.02176 0.00000 0.04167 0.04192 0.04173 D2 -3.14154 -0.00505 0.00000 -0.00033 -0.00039 3.14126 D3 -1.48358 0.01919 0.00000 0.01741 0.01843 -1.46515 D4 3.14151 0.01598 0.00000 0.00211 0.00225 -3.13943 D5 0.00016 -0.01083 0.00000 -0.03988 -0.04005 -0.03989 D6 1.65812 0.01341 0.00000 -0.02214 -0.02124 1.63688 D7 -0.00135 -0.00153 0.00000 -0.00966 -0.00946 -0.01082 D8 -3.14148 -0.00623 0.00000 -0.02624 -0.02687 3.11483 D9 3.14013 0.00416 0.00000 0.02923 0.03007 -3.11298 D10 0.00001 -0.00055 0.00000 0.01266 0.01267 0.01268 D11 0.00030 -0.02144 0.00000 -0.03974 -0.04005 -0.03975 D12 -3.14138 -0.01357 0.00000 -0.04634 -0.04630 3.09551 D13 -3.14153 0.00477 0.00000 0.00131 0.00109 -3.14044 D14 -0.00002 0.01264 0.00000 -0.00529 -0.00515 -0.00517 D15 1.38788 -0.02525 0.00000 0.09128 0.09080 1.47868 D16 -1.75379 -0.01738 0.00000 0.08468 0.08455 -1.66924 D17 1.09008 0.01572 0.00000 -0.03065 -0.02784 1.06224 D18 -1.01962 -0.00044 0.00000 -0.03829 -0.03481 -1.05443 D19 -3.09783 0.00276 0.00000 -0.01391 -0.01409 -3.11192 D20 0.00101 0.00187 0.00000 0.00711 0.00752 0.00852 D21 3.14150 0.00575 0.00000 0.00501 0.00571 -3.13598 D22 -3.14051 -0.00580 0.00000 0.01354 0.01359 -3.12692 D23 -0.00001 -0.00192 0.00000 0.01145 0.01178 0.01177 D24 -0.00024 -0.00479 0.00000 0.00370 0.00354 0.00331 D25 3.14136 -0.00548 0.00000 0.00548 0.00532 -3.13651 D26 3.14128 0.00308 0.00000 -0.00290 -0.00274 3.13853 D27 -0.00032 0.00240 0.00000 -0.00113 -0.00096 -0.00128 D28 -0.00252 0.01785 0.00000 0.02416 0.02374 0.02122 D29 -3.14111 0.00150 0.00000 0.00482 0.00499 -3.13612 D30 -1.18164 -0.00091 0.00000 -0.03176 -0.02935 -1.21099 D31 3.14021 0.01381 0.00000 0.02632 0.02561 -3.11737 D32 0.00162 -0.00255 0.00000 0.00699 0.00686 0.00848 D33 1.96109 -0.00495 0.00000 -0.02960 -0.02748 1.93361 D34 3.14156 -0.00239 0.00000 0.00033 0.00020 -3.14143 D35 -0.00003 -0.00105 0.00000 0.00228 0.00215 0.00212 D36 -0.00117 0.00165 0.00000 -0.00187 -0.00173 -0.00290 D37 3.14042 0.00299 0.00000 0.00009 0.00022 3.14064 D38 0.00270 -0.01827 0.00000 -0.02334 -0.02350 -0.02080 D39 -3.14037 -0.01352 0.00000 -0.00661 -0.00612 3.13669 D40 3.14119 -0.00135 0.00000 -0.00332 -0.00419 3.13700 D41 -0.00188 0.00339 0.00000 0.01341 0.01319 0.01130 D42 1.23133 0.00261 0.00000 -0.04782 -0.04934 1.18198 D43 -1.91174 0.00735 0.00000 -0.03109 -0.03197 -1.94371 D44 1.12266 0.01668 0.00000 0.03174 0.03035 1.15301 D45 -1.05162 -0.00117 0.00000 0.02521 0.02510 -1.02653 D46 -3.12058 0.00465 0.00000 0.00410 0.00364 -3.11694 D47 -0.06690 -0.00878 0.00000 0.02131 0.02223 -0.04468 D48 3.14159 0.01757 0.00000 0.08699 0.08745 -3.05414 Item Value Threshold Converged? Maximum Force 0.168001 0.000450 NO RMS Force 0.029672 0.000300 NO Maximum Displacement 0.988113 0.001800 NO RMS Displacement 0.131287 0.001200 NO Predicted change in Energy=-9.094615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.531913 -1.676297 0.044786 2 6 0 -3.161583 -1.685789 -0.053808 3 6 0 -2.417926 -0.479875 -0.052650 4 6 0 -3.114793 0.747466 0.003265 5 6 0 -4.557797 0.694863 0.067257 6 6 0 -5.220472 -0.509669 0.098131 7 1 0 -0.455310 -1.394582 -0.138096 8 1 0 -5.083719 -2.627499 0.043459 9 1 0 -2.607298 -2.633027 -0.096460 10 6 0 -0.994207 -0.471277 -0.098396 11 6 0 -2.385680 1.970836 -0.001569 12 1 0 -5.110104 1.647078 0.105841 13 1 0 -6.319850 -0.524199 0.151548 14 1 0 -2.905440 2.905523 0.040702 15 1 0 -1.316062 1.953168 -0.049423 16 1 0 -0.463646 0.457003 -0.091447 17 16 0 -3.320653 -1.499648 -1.746746 18 8 0 -4.174676 0.056237 -1.804532 19 8 0 -3.019158 -1.615609 -3.766340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373905 0.000000 3 C 2.431020 1.416777 0.000000 4 C 2.807949 2.434375 1.412486 0.000000 5 C 2.371407 2.762530 2.444061 1.445379 0.000000 6 C 1.355721 2.375999 2.806757 2.454235 1.375132 7 H 4.090416 2.723201 2.166992 3.417778 4.608509 8 H 1.099672 2.142635 3.424614 3.907516 3.363815 9 H 2.153933 1.098322 2.161908 3.419830 3.860842 10 C 3.740045 2.484863 1.424479 2.447969 3.753197 11 C 4.232026 3.738404 2.451455 1.424171 2.520106 12 H 3.373848 3.863965 3.434657 2.191138 1.101474 13 H 2.129659 3.371367 3.907515 3.451306 2.144306 14 H 4.861944 4.599422 3.421593 2.168510 2.760073 15 H 4.850112 4.080193 2.670919 2.166086 3.479338 16 H 4.595685 3.445553 2.167592 2.668693 4.104124 17 S 2.169779 1.710554 2.173664 2.855598 3.104353 18 O 2.559153 2.669466 2.538243 2.206645 2.014502 19 O 4.100828 3.715926 3.929741 4.450078 4.733091 6 7 8 9 10 6 C 0.000000 7 H 4.852386 0.000000 8 H 2.122946 4.793247 0.000000 9 H 3.372713 2.483251 2.480376 0.000000 10 C 4.231006 1.069804 4.625313 2.697264 0.000000 11 C 3.768141 3.882140 5.331616 4.610171 2.812381 12 H 2.159582 5.565816 4.275114 4.962284 4.633545 13 H 1.100771 5.935849 2.442044 4.276881 5.331767 14 H 4.126282 4.952375 5.946363 5.548264 3.882645 15 H 4.618631 3.457772 5.931811 4.764734 2.446205 16 H 4.857755 1.852192 5.556746 3.760792 1.069227 17 S 2.827180 3.287702 2.754140 2.125293 3.030999 18 O 2.243672 4.326149 3.382879 3.550539 3.647540 19 O 4.582905 4.448182 4.449821 3.830508 4.343241 11 12 13 14 15 11 C 0.000000 12 H 2.745695 0.000000 13 H 4.661152 2.485964 0.000000 14 H 1.070316 2.539383 4.840813 0.000000 15 H 1.070834 3.809535 5.587095 1.855054 0.000000 16 H 2.448262 4.800497 5.942805 3.460502 1.722466 17 S 3.995507 4.066460 3.681061 4.772096 4.338344 18 O 3.180703 2.656187 2.960562 3.624125 3.853625 19 O 5.238070 5.478226 5.237899 5.911610 5.426986 16 17 18 19 16 H 0.000000 17 S 3.838097 0.000000 18 O 4.106947 1.775802 0.000000 19 O 4.932666 2.045264 2.824708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401698 1.440310 1.144980 2 6 0 -0.302882 0.089858 1.377638 3 6 0 0.663243 -0.700880 0.707866 4 6 0 1.500546 -0.084495 -0.248225 5 6 0 1.324179 1.331610 -0.477705 6 6 0 0.391023 2.051591 0.230699 7 1 0 0.191336 -2.568627 1.700176 8 1 0 -1.159657 2.030248 1.680469 9 1 0 -0.946681 -0.401672 2.119414 10 6 0 0.817771 -2.091308 0.976142 11 6 0 2.473383 -0.863622 -0.937291 12 1 0 1.969061 1.819948 -1.225300 13 1 0 0.278288 3.130105 0.041505 14 1 0 3.112202 -0.404884 -1.663269 15 1 0 2.562875 -1.910078 -0.728466 16 1 0 1.560304 -2.657965 0.455766 17 16 0 -1.338691 -0.176794 0.042727 18 8 0 -0.360977 0.544984 -1.252102 19 8 0 -2.756780 -0.950827 -1.211467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4324724 1.0520436 0.8933949 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0916931565 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987179 0.111694 0.025306 0.111182 Ang= 18.37 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) = 0.367041483566 A.U. after 30 cycles NFock= 29 Conv=0.55D-08 -V/T= 1.0108 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 -0.074119541 -0.042992524 0.056356009 2 6 0.040259085 -0.054892631 0.043562233 3 6 0.152675808 0.022336878 0.041361001 4 6 0.042921959 0.115626728 0.024668643 5 6 0.008582075 0.027305654 -0.046488456 6 6 -0.057966300 -0.009137459 0.036784105 7 1 0.005339949 0.001077777 0.000437877 8 1 -0.001295004 -0.002769919 0.003568510 9 1 0.009566892 -0.016549129 0.029456512 10 6 -0.073393550 -0.012466388 0.002603567 11 6 -0.052271768 -0.060938304 0.002709809 12 1 0.001077222 -0.002205282 -0.004323050 13 1 0.001265930 0.000846259 -0.000927954 14 1 0.002886092 0.003400384 -0.000477521 15 1 0.002705762 0.005920805 -0.001478551 16 1 0.006728072 -0.000234285 -0.001261710 17 16 -0.024877333 0.062967049 -0.340907364 18 8 0.028220284 -0.048039398 -0.004042973 19 8 -0.018305633 0.010743787 0.158399312 ------------------------------------------------------------------- Cartesian Forces: Max 0.340907364 RMS 0.063391873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166875473 RMS 0.031035915 Search for a local minimum. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.22663 -0.14170 -0.02969 -0.01540 -0.00363 Eigenvalues --- 0.00183 0.00933 0.01345 0.01443 0.01498 Eigenvalues --- 0.01557 0.01848 0.02023 0.02422 0.02599 Eigenvalues --- 0.03255 0.04636 0.04725 0.04977 0.07173 Eigenvalues --- 0.07363 0.08325 0.08364 0.08738 0.11176 Eigenvalues --- 0.11492 0.11573 0.12184 0.13043 0.14534 Eigenvalues --- 0.15443 0.16728 0.17296 0.25481 0.25951 Eigenvalues --- 0.26481 0.26749 0.26976 0.27244 0.27549 Eigenvalues --- 0.27757 0.29517 0.30300 0.36985 0.38492 Eigenvalues --- 0.43082 0.50749 0.56047 0.63469 0.67129 Eigenvalues --- 0.73008 RFO step: Lambda=-3.28825089D-01 EMin=-2.26632201D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.03591975 RMS(Int)= 0.00227420 Iteration 2 RMS(Cart)= 0.00261592 RMS(Int)= 0.00011904 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00011899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59630 0.08839 0.00000 0.00609 0.00618 2.60249 R2 2.56194 0.02559 0.00000 0.01679 0.01698 2.57892 R3 2.07808 0.00304 0.00000 -0.00102 -0.00102 2.07706 R4 2.67732 0.07741 0.00000 0.02106 0.02101 2.69833 R5 2.07553 0.01796 0.00000 0.00287 0.00287 2.07840 R6 3.23248 0.16688 0.00000 0.07800 0.07794 3.31042 R7 2.66921 0.05506 0.00000 0.02152 0.02146 2.69067 R8 2.69188 -0.06142 0.00000 -0.02550 -0.02550 2.66637 R9 2.73137 0.02909 0.00000 0.00725 0.00724 2.73861 R10 2.69129 -0.06824 0.00000 -0.02909 -0.02909 2.66221 R11 2.59862 0.05233 0.00000 -0.00059 -0.00050 2.59812 R12 2.08148 -0.00260 0.00000 -0.00219 -0.00219 2.07929 R13 3.80686 0.02767 0.00000 0.09478 0.09477 3.90163 R14 2.08016 -0.00132 0.00000 -0.00419 -0.00419 2.07597 R15 2.02164 0.00174 0.00000 0.00245 0.00245 2.02409 R16 2.02055 0.00313 0.00000 0.00328 0.00328 2.02382 R17 2.02260 0.00155 0.00000 0.00165 0.00165 2.02425 R18 2.02358 0.00267 0.00000 0.00163 0.00163 2.02521 R19 3.35578 -0.04229 0.00000 -0.08550 -0.08562 3.27015 R20 3.86499 -0.15972 0.00000 -0.21285 -0.21285 3.65214 A1 2.11220 -0.01586 0.00000 -0.00054 -0.00069 2.11151 A2 2.08797 0.00801 0.00000 -0.00365 -0.00362 2.08435 A3 2.08235 0.00748 0.00000 0.00376 0.00380 2.08615 A4 2.11483 0.01489 0.00000 0.00669 0.00666 2.12148 A5 2.10842 -0.00836 0.00000 -0.00148 -0.00163 2.10680 A6 1.54831 0.00768 0.00000 0.04515 0.04512 1.59343 A7 2.05920 -0.00751 0.00000 -0.00611 -0.00620 2.05300 A8 1.52778 -0.00627 0.00000 -0.02882 -0.02893 1.49885 A9 1.67332 0.02372 0.00000 0.00488 0.00477 1.67810 A10 2.07221 -0.02002 0.00000 -0.00857 -0.00862 2.06359 A11 2.12907 -0.00602 0.00000 -0.00222 -0.00220 2.12687 A12 2.08188 0.02608 0.00000 0.01082 0.01084 2.09272 A13 2.05181 -0.00450 0.00000 -0.00674 -0.00675 2.04506 A14 2.08713 0.02245 0.00000 0.00904 0.00905 2.09618 A15 2.14424 -0.01793 0.00000 -0.00230 -0.00230 2.14194 A16 2.11062 0.03113 0.00000 0.01693 0.01691 2.12752 A17 2.06087 -0.01614 0.00000 -0.00548 -0.00554 2.05533 A18 1.34953 0.01029 0.00000 -0.02565 -0.02576 1.32377 A19 2.11159 -0.01523 0.00000 -0.01166 -0.01168 2.09991 A20 1.40486 0.02177 0.00000 0.04017 0.04021 1.44507 A21 1.98446 -0.00761 0.00000 0.00270 0.00264 1.98710 A22 2.10381 -0.00687 0.00000 -0.00891 -0.00909 2.09472 A23 2.09186 0.00416 0.00000 0.00675 0.00677 2.09863 A24 2.08741 0.00259 0.00000 0.00192 0.00195 2.08936 A25 2.09376 0.00289 0.00000 0.00434 0.00434 2.09809 A26 2.09552 0.00462 0.00000 0.00216 0.00216 2.09768 A27 2.09390 -0.00751 0.00000 -0.00650 -0.00650 2.08740 A28 2.09602 0.00164 0.00000 0.00268 0.00268 2.09870 A29 2.09134 0.00518 0.00000 0.00393 0.00393 2.09527 A30 2.09582 -0.00683 0.00000 -0.00661 -0.00661 2.08921 A31 1.74393 -0.01765 0.00000 0.00229 0.00210 1.74603 A32 1.65935 0.01089 0.00000 0.07805 0.07815 1.73750 A33 1.91663 0.03411 0.00000 0.00877 0.00860 1.92523 A34 3.40328 -0.00676 0.00000 0.08034 0.08025 3.48353 A35 3.00946 -0.00996 0.00000 0.02132 0.02134 3.03080 D1 0.04173 0.02462 0.00000 0.01837 0.01832 0.06004 D2 3.14126 -0.00368 0.00000 -0.00751 -0.00757 3.13368 D3 -1.46515 0.02819 0.00000 0.02507 0.02493 -1.44022 D4 -3.13943 0.01383 0.00000 0.00539 0.00539 -3.13403 D5 -0.03989 -0.01447 0.00000 -0.02049 -0.02050 -0.06039 D6 1.63688 0.01741 0.00000 0.01209 0.01201 1.64889 D7 -0.01082 -0.00118 0.00000 0.00772 0.00766 -0.00315 D8 3.11483 -0.00970 0.00000 -0.00975 -0.00975 3.10508 D9 -3.11298 0.00956 0.00000 0.02083 0.02077 -3.09221 D10 0.01268 0.00103 0.00000 0.00336 0.00335 0.01603 D11 -0.03975 -0.02398 0.00000 -0.02467 -0.02461 -0.06436 D12 3.09551 -0.01575 0.00000 -0.01932 -0.01926 3.07625 D13 -3.14044 0.00358 0.00000 0.00040 0.00042 -3.14002 D14 -0.00517 0.01181 0.00000 0.00575 0.00576 0.00059 D15 1.47868 -0.01991 0.00000 0.01018 0.01012 1.48880 D16 -1.66924 -0.01168 0.00000 0.01553 0.01547 -1.65377 D17 1.06224 0.00517 0.00000 -0.00684 -0.00753 1.05471 D18 -1.05443 -0.00959 0.00000 -0.01217 -0.01218 -1.06661 D19 -3.11192 -0.00159 0.00000 -0.00336 -0.00332 -3.11524 D20 0.00852 0.00131 0.00000 0.00603 0.00609 0.01461 D21 -3.13598 0.00668 0.00000 0.00814 0.00820 -3.12778 D22 -3.12692 -0.00658 0.00000 0.00087 0.00090 -3.12602 D23 0.01177 -0.00121 0.00000 0.00298 0.00300 0.01477 D24 0.00331 -0.00456 0.00000 -0.00266 -0.00269 0.00061 D25 -3.13651 -0.00497 0.00000 -0.00162 -0.00165 -3.13816 D26 3.13853 0.00355 0.00000 0.00265 0.00267 3.14121 D27 -0.00128 0.00314 0.00000 0.00369 0.00372 0.00243 D28 0.02122 0.02144 0.00000 0.01920 0.01921 0.04042 D29 -3.13612 0.00382 0.00000 0.00410 0.00402 -3.13211 D30 -1.21099 0.00087 0.00000 -0.00506 -0.00495 -1.21594 D31 -3.11737 0.01580 0.00000 0.01700 0.01702 -3.10034 D32 0.00848 -0.00181 0.00000 0.00190 0.00183 0.01031 D33 1.93361 -0.00476 0.00000 -0.00726 -0.00713 1.92648 D34 -3.14143 -0.00322 0.00000 -0.00206 -0.00206 3.13970 D35 0.00212 -0.00155 0.00000 -0.00060 -0.00060 0.00152 D36 -0.00290 0.00248 0.00000 0.00016 0.00016 -0.00274 D37 3.14064 0.00415 0.00000 0.00162 0.00162 -3.14092 D38 -0.02080 -0.02200 0.00000 -0.02668 -0.02671 -0.04752 D39 3.13669 -0.01351 0.00000 -0.00930 -0.00944 3.12725 D40 3.13700 -0.00387 0.00000 -0.01121 -0.01121 3.12579 D41 0.01130 0.00462 0.00000 0.00617 0.00607 0.01737 D42 1.18198 -0.00666 0.00000 -0.03694 -0.03661 1.14538 D43 -1.94371 0.00183 0.00000 -0.01956 -0.01933 -1.96304 D44 1.15301 0.01462 0.00000 0.01720 0.01728 1.17030 D45 -1.02653 -0.00698 0.00000 0.00525 0.00587 -1.02066 D46 -3.11694 0.00119 0.00000 0.00138 0.00141 -3.11553 D47 -0.04468 0.00104 0.00000 0.00657 0.00661 -0.03806 D48 -3.05414 0.01100 0.00000 -0.01474 -0.01472 -3.06886 Item Value Threshold Converged? Maximum Force 0.166875 0.000450 NO RMS Force 0.031036 0.000300 NO Maximum Displacement 0.164505 0.001800 NO RMS Displacement 0.035911 0.001200 NO Predicted change in Energy=-7.432851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.544472 -1.678243 0.058034 2 6 0 -3.173516 -1.688355 -0.072333 3 6 0 -2.413166 -0.479771 -0.063215 4 6 0 -3.115092 0.757154 0.004905 5 6 0 -4.561035 0.694370 0.079159 6 6 0 -5.234488 -0.503123 0.131429 7 1 0 -0.470234 -1.414055 -0.169240 8 1 0 -5.094347 -2.629930 0.053518 9 1 0 -2.621158 -2.638051 -0.123634 10 6 0 -1.003272 -0.486408 -0.118251 11 6 0 -2.404899 1.973810 -0.000576 12 1 0 -5.113735 1.644788 0.122949 13 1 0 -6.330836 -0.508655 0.200795 14 1 0 -2.930714 2.905754 0.048837 15 1 0 -1.334719 1.970265 -0.057465 16 1 0 -0.459532 0.436183 -0.106682 17 16 0 -3.296530 -1.449125 -1.803353 18 8 0 -4.126435 0.068941 -1.839892 19 8 0 -2.932106 -1.660847 -3.689465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377178 0.000000 3 C 2.448163 1.427897 0.000000 4 C 2.824377 2.447425 1.423841 0.000000 5 C 2.372765 2.761437 2.451982 1.449209 0.000000 6 C 1.364704 2.386190 2.828125 2.469037 1.374867 7 H 4.089115 2.718890 2.158498 3.426332 4.608884 8 H 1.099132 2.142895 3.438829 3.923283 3.366905 9 H 2.157167 1.099843 2.169120 3.433352 3.861253 10 C 3.740541 2.481279 1.410984 2.453854 3.753783 11 C 4.233049 3.742642 2.454394 1.408779 2.508436 12 H 3.372063 3.861661 3.441145 2.190069 1.100314 13 H 2.139957 3.381562 3.926662 3.461452 2.143422 14 H 4.859767 4.602116 3.426688 2.156944 2.747561 15 H 4.860809 4.094739 2.676893 2.155286 3.472131 16 H 4.602679 3.446816 2.158135 2.677214 4.113821 17 S 2.252690 1.751798 2.179004 2.858388 3.120479 18 O 2.613337 2.668410 2.528430 2.213533 2.064654 19 O 4.079678 3.625284 3.848887 4.419116 4.733179 6 7 8 9 10 6 C 0.000000 7 H 4.859868 0.000000 8 H 2.132843 4.786481 0.000000 9 H 3.384150 2.475221 2.479539 0.000000 10 C 4.238610 1.071102 4.621806 2.692054 0.000000 11 C 3.762872 3.904998 5.332024 4.618568 2.833915 12 H 2.151319 5.568124 4.275326 4.961497 4.636387 13 H 1.098554 5.941661 2.459757 4.289673 5.337155 14 H 4.115172 4.976170 5.943495 5.555119 3.905088 15 H 4.621854 3.494774 5.942130 4.784963 2.479675 16 H 4.872289 1.851326 5.559516 3.758168 1.070962 17 S 2.897237 3.264890 2.841552 2.165901 3.004235 18 O 2.332627 4.284643 3.435951 3.541074 3.609240 19 O 4.608745 4.302756 4.429936 3.710359 4.225314 11 12 13 14 15 11 C 0.000000 12 H 2.731540 0.000000 13 H 4.649319 2.474815 0.000000 14 H 1.071187 2.522125 4.821007 0.000000 15 H 1.071697 3.797295 5.583272 1.853008 0.000000 16 H 2.481936 4.814048 5.954785 3.497099 1.766856 17 S 3.970075 4.072489 3.756076 4.746514 4.311502 18 O 3.158370 2.703849 3.058988 3.611725 3.819131 19 O 5.205438 5.497384 5.292735 5.901589 5.378480 16 17 18 19 16 H 0.000000 17 S 3.805474 0.000000 18 O 4.072476 1.730491 0.000000 19 O 4.831924 1.932628 2.799912 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315058 1.515802 1.122075 2 6 0 -0.329171 0.159878 1.362677 3 6 0 0.599821 -0.720916 0.730170 4 6 0 1.501734 -0.174596 -0.226602 5 6 0 1.419973 1.250886 -0.474640 6 6 0 0.546344 2.059131 0.213671 7 1 0 -0.033722 -2.515121 1.749271 8 1 0 -1.041814 2.162567 1.633556 9 1 0 -1.020154 -0.272387 2.101150 10 6 0 0.642212 -2.099004 1.030092 11 6 0 2.423554 -1.010829 -0.886617 12 1 0 2.106310 1.681799 -1.218915 13 1 0 0.523835 3.137680 0.006195 14 1 0 3.101961 -0.602567 -1.608094 15 1 0 2.446454 -2.060258 -0.670497 16 1 0 1.352321 -2.734817 0.541784 17 16 0 -1.349585 -0.117592 -0.033948 18 8 0 -0.323131 0.496755 -1.284376 19 8 0 -2.774155 -0.846447 -1.117654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4383678 1.0619863 0.8925881 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0420627038 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 0.013869 0.005767 0.029205 Ang= 3.76 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) = 0.297562386894 A.U. after 23 cycles NFock= 22 Conv=0.67D-08 -V/T= 1.0088 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 -0.045267789 -0.041671174 0.046216192 2 6 0.016348848 -0.053530926 0.042763337 3 6 0.128973758 0.017503183 0.036553918 4 6 0.034678743 0.096479850 0.021239220 5 6 -0.002622944 0.019694996 -0.027649210 6 6 -0.044844498 0.008940442 0.027698303 7 1 0.005654103 0.000885013 0.000251252 8 1 -0.000921789 -0.001532289 0.003375549 9 1 0.007353968 -0.013736936 0.025785221 10 6 -0.064078454 -0.010389899 0.002598455 11 6 -0.043738096 -0.053042512 0.002729849 12 1 0.001365255 -0.001737707 -0.003888109 13 1 0.001675431 0.000232003 -0.000252467 14 1 0.002983428 0.003719505 -0.000526537 15 1 0.002489842 0.006051717 -0.001219566 16 1 0.006531125 -0.000062488 -0.001003786 17 16 -0.008609855 0.070303900 -0.332739261 18 8 0.032371260 -0.064708952 -0.008416382 19 8 -0.030342336 0.016602272 0.166484022 ------------------------------------------------------------------- Cartesian Forces: Max 0.332739261 RMS 0.059844025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.170017259 RMS 0.028500425 Search for a local minimum. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.95D-02 DEPred=-7.43D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3867D-01 Trust test= 9.35D-01 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -18.39965 -0.15945 -0.02952 -0.00586 -0.00004 Eigenvalues --- 0.00094 0.00211 0.01305 0.01443 0.01493 Eigenvalues --- 0.01551 0.01846 0.01999 0.02402 0.02593 Eigenvalues --- 0.03252 0.04231 0.04716 0.04901 0.06914 Eigenvalues --- 0.07154 0.07990 0.08329 0.08380 0.11164 Eigenvalues --- 0.11483 0.11564 0.12147 0.12331 0.14123 Eigenvalues --- 0.14595 0.15769 0.16850 0.24564 0.25840 Eigenvalues --- 0.26226 0.26594 0.26973 0.27266 0.27481 Eigenvalues --- 0.27739 0.28271 0.30070 0.31908 0.37232 Eigenvalues --- 0.39727 0.47308 0.53213 0.57407 0.63842 Eigenvalues --- 0.69001 RFO step: Lambda=-1.84003761D+01 EMin=-1.83996462D+01 I= 1 Eig= -1.84D+01 Dot1= 6.95D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.59D-01 Dot1= -2.67D-02 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -2.95D-02 Dot1= 5.24D-03 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 1.01D-01. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.66D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09367368 RMS(Int)= 0.00830741 Iteration 2 RMS(Cart)= 0.00992071 RMS(Int)= 0.00066225 Iteration 3 RMS(Cart)= 0.00002611 RMS(Int)= 0.00066196 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60249 0.06103 0.00000 0.26172 0.26237 2.86486 R2 2.57892 0.02866 0.00000 -0.01121 -0.00977 2.56915 R3 2.07706 0.00177 0.00000 0.01120 0.01120 2.08826 R4 2.69833 0.06471 0.00000 0.12842 0.12844 2.82677 R5 2.07840 0.01435 0.00000 0.03326 0.03326 2.11167 R6 3.31042 0.15078 0.00000 0.16824 0.16880 3.47922 R7 2.69067 0.04573 0.00000 0.09935 0.09942 2.79009 R8 2.66637 -0.05188 0.00000 -0.09883 -0.09883 2.56754 R9 2.73861 0.02336 0.00000 0.06032 0.06037 2.79898 R10 2.66221 -0.05666 0.00000 -0.12068 -0.12068 2.54152 R11 2.59812 0.03264 0.00000 0.20092 0.20166 2.79979 R12 2.07929 -0.00234 0.00000 -0.00336 -0.00336 2.07594 R13 3.90163 0.03328 0.00000 -0.17689 -0.17817 3.72346 R14 2.07597 -0.00169 0.00000 0.00441 0.00441 2.08038 R15 2.02409 0.00204 0.00000 -0.00260 -0.00260 2.02149 R16 2.02382 0.00325 0.00000 -0.00105 -0.00105 2.02277 R17 2.02425 0.00175 0.00000 -0.00179 -0.00179 2.02246 R18 2.02521 0.00253 0.00000 0.00189 0.00189 2.02711 R19 3.27015 -0.05422 0.00000 0.17930 0.17778 3.44794 R20 3.65214 -0.17002 0.00000 -0.08272 -0.08272 3.56942 A1 2.11151 -0.01292 0.00000 -0.03619 -0.03518 2.07632 A2 2.08435 0.00691 0.00000 0.01583 0.01528 2.09963 A3 2.08615 0.00560 0.00000 0.01975 0.01924 2.10538 A4 2.12148 0.01127 0.00000 0.03416 0.03336 2.15484 A5 2.10680 -0.00656 0.00000 -0.01864 -0.01836 2.08843 A6 1.59343 0.00375 0.00000 0.01611 0.01730 1.61073 A7 2.05300 -0.00608 0.00000 -0.01691 -0.01663 2.03636 A8 1.49885 -0.00310 0.00000 -0.02873 -0.02809 1.47076 A9 1.67810 0.02092 0.00000 0.03608 0.03495 1.71304 A10 2.06359 -0.01636 0.00000 -0.02866 -0.02905 2.03454 A11 2.12687 -0.00527 0.00000 -0.01181 -0.01161 2.11526 A12 2.09272 0.02164 0.00000 0.04047 0.04066 2.13339 A13 2.04506 -0.00386 0.00000 -0.01049 -0.01085 2.03421 A14 2.09618 0.01853 0.00000 0.04292 0.04308 2.13926 A15 2.14194 -0.01467 0.00000 -0.03242 -0.03225 2.10970 A16 2.12752 0.02425 0.00000 0.06131 0.06010 2.18762 A17 2.05533 -0.01293 0.00000 -0.02744 -0.02733 2.02800 A18 1.32377 0.01055 0.00000 0.02766 0.02607 1.34984 A19 2.09991 -0.01170 0.00000 -0.03480 -0.03420 2.06572 A20 1.44507 0.01329 0.00000 0.06004 0.05905 1.50412 A21 1.98710 -0.00463 0.00000 -0.04217 -0.04207 1.94503 A22 2.09472 -0.00414 0.00000 -0.02236 -0.02126 2.07345 A23 2.09863 0.00206 0.00000 0.01841 0.01788 2.11651 A24 2.08936 0.00188 0.00000 0.00390 0.00335 2.09271 A25 2.09809 0.00335 0.00000 -0.00472 -0.00472 2.09337 A26 2.09768 0.00410 0.00000 0.00628 0.00628 2.10397 A27 2.08740 -0.00745 0.00000 -0.00156 -0.00156 2.08584 A28 2.09870 0.00192 0.00000 -0.00179 -0.00179 2.09691 A29 2.09527 0.00514 0.00000 0.00039 0.00039 2.09566 A30 2.08921 -0.00707 0.00000 0.00139 0.00139 2.09060 A31 1.74603 -0.01611 0.00000 -0.04068 -0.04030 1.70573 A32 1.73750 0.01289 0.00000 -0.10685 -0.10704 1.63046 A33 1.92523 0.03292 0.00000 0.02991 0.02775 1.95298 A34 3.48353 -0.00322 0.00000 -0.14752 -0.14734 3.33619 A35 3.03080 0.00029 0.00000 -0.09130 -0.09148 2.93932 D1 0.06004 0.02106 0.00000 0.03165 0.03151 0.09155 D2 3.13368 -0.00338 0.00000 0.00631 0.00588 3.13957 D3 -1.44022 0.02263 0.00000 0.05619 0.05451 -1.38571 D4 -3.13403 0.01221 0.00000 0.01860 0.01906 -3.11498 D5 -0.06039 -0.01223 0.00000 -0.00674 -0.00657 -0.06696 D6 1.64889 0.01378 0.00000 0.04314 0.04206 1.69095 D7 -0.00315 -0.00153 0.00000 -0.01195 -0.01190 -0.01506 D8 3.10508 -0.00817 0.00000 -0.01367 -0.01309 3.09200 D9 -3.09221 0.00729 0.00000 0.00123 0.00072 -3.09150 D10 0.01603 0.00065 0.00000 -0.00049 -0.00047 0.01556 D11 -0.06436 -0.02059 0.00000 -0.01661 -0.01646 -0.08082 D12 3.07625 -0.01309 0.00000 -0.01327 -0.01330 3.06294 D13 -3.14002 0.00317 0.00000 0.00812 0.00860 -3.13142 D14 0.00059 0.01067 0.00000 0.01146 0.01176 0.01235 D15 1.48880 -0.01902 0.00000 -0.01818 -0.01707 1.47173 D16 -1.65377 -0.01152 0.00000 -0.01484 -0.01392 -1.66769 D17 1.05471 0.00191 0.00000 0.01040 0.00894 1.06365 D18 -1.06661 -0.00918 0.00000 -0.02323 -0.02362 -1.09023 D19 -3.11524 -0.00227 0.00000 -0.00289 -0.00296 -3.11820 D20 0.01461 0.00173 0.00000 -0.01629 -0.01582 -0.00120 D21 -3.12778 0.00665 0.00000 -0.00886 -0.00839 -3.13617 D22 -3.12602 -0.00560 0.00000 -0.01953 -0.01897 3.13819 D23 0.01477 -0.00068 0.00000 -0.01210 -0.01154 0.00323 D24 0.00061 -0.00418 0.00000 -0.00281 -0.00278 -0.00217 D25 -3.13816 -0.00446 0.00000 -0.00482 -0.00479 3.14024 D26 3.14121 0.00342 0.00000 0.00054 0.00051 -3.14146 D27 0.00243 0.00314 0.00000 -0.00147 -0.00150 0.00094 D28 0.04042 0.01751 0.00000 0.03684 0.03739 0.07781 D29 -3.13211 0.00351 0.00000 0.00169 0.00169 -3.13041 D30 -1.21594 0.00424 0.00000 -0.03095 -0.03159 -1.24753 D31 -3.10034 0.01243 0.00000 0.02916 0.03006 -3.07029 D32 0.01031 -0.00157 0.00000 -0.00598 -0.00564 0.00467 D33 1.92648 -0.00084 0.00000 -0.03863 -0.03892 1.88756 D34 3.13970 -0.00301 0.00000 -0.00244 -0.00238 3.13732 D35 0.00152 -0.00153 0.00000 -0.00043 -0.00037 0.00115 D36 -0.00274 0.00221 0.00000 0.00543 0.00537 0.00263 D37 -3.14092 0.00369 0.00000 0.00744 0.00738 -3.13354 D38 -0.04752 -0.01824 0.00000 -0.02298 -0.02295 -0.07046 D39 3.12725 -0.01164 0.00000 -0.02155 -0.02206 3.10519 D40 3.12579 -0.00389 0.00000 0.01286 0.01328 3.13907 D41 0.01737 0.00271 0.00000 0.01428 0.01417 0.03154 D42 1.14538 -0.00489 0.00000 0.03102 0.03279 1.17817 D43 -1.96304 0.00171 0.00000 0.03244 0.03368 -1.92937 D44 1.17030 0.01044 0.00000 0.01059 0.01183 1.18213 D45 -1.02066 -0.00701 0.00000 -0.02260 -0.02304 -1.04369 D46 -3.11553 0.00054 0.00000 -0.00601 -0.00554 -3.12107 D47 -0.03806 0.00270 0.00000 0.00766 0.00729 -0.03077 D48 -3.06886 0.00241 0.00000 0.09896 0.09877 -2.97009 Item Value Threshold Converged? Maximum Force 0.170017 0.000450 NO RMS Force 0.028500 0.000300 NO Maximum Displacement 0.600341 0.001800 NO RMS Displacement 0.095049 0.001200 NO Predicted change in Energy=-2.614787D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.645881 -1.739015 0.128852 2 6 0 -3.138558 -1.733451 -0.033189 3 6 0 -2.316438 -0.484041 -0.059656 4 6 0 -3.055427 0.793663 -0.023962 5 6 0 -4.532705 0.702731 0.032682 6 6 0 -5.310184 -0.553015 0.149794 7 1 0 -0.461925 -1.481723 -0.140828 8 1 0 -5.199052 -2.694912 0.166507 9 1 0 -2.580659 -2.701516 -0.049984 10 6 0 -0.959904 -0.535294 -0.116328 11 6 0 -2.437887 1.988163 -0.048728 12 1 0 -5.077060 1.656790 0.048016 13 1 0 -6.408209 -0.514268 0.219056 14 1 0 -3.012422 2.890806 -0.025141 15 1 0 -1.367493 2.038987 -0.097238 16 1 0 -0.381786 0.365348 -0.136057 17 16 0 -3.261057 -1.471215 -1.851421 18 8 0 -4.135144 0.129825 -1.810165 19 8 0 -2.878499 -1.343161 -3.696693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516018 0.000000 3 C 2.652697 1.495863 0.000000 4 C 2.994554 2.528497 1.476451 0.000000 5 C 2.446259 2.807662 2.515710 1.481157 0.000000 6 C 1.359534 2.478481 3.001856 2.632045 1.481583 7 H 4.200526 2.690598 2.107410 3.452143 4.623115 8 H 1.105059 2.282525 3.639858 4.098971 3.464954 9 H 2.285505 1.117445 2.233182 3.527372 3.925076 10 C 3.885291 2.487775 1.358684 2.483118 3.784154 11 C 4.335738 3.787029 2.475209 1.344916 2.459110 12 H 3.424024 3.906164 3.495109 2.199356 1.098538 13 H 2.148009 3.498664 4.101364 3.607061 2.243510 14 H 4.911939 4.625984 3.446038 2.097585 2.665009 15 H 5.007220 4.167981 2.695846 2.098887 3.438172 16 H 4.762461 3.466314 2.114280 2.710051 4.168025 17 S 2.431241 1.841125 2.253273 2.917457 3.145310 18 O 2.741022 2.760910 2.597846 2.190203 1.970371 19 O 4.232627 3.693402 3.779159 4.252795 4.564023 6 7 8 9 10 6 C 0.000000 7 H 4.944954 0.000000 8 H 2.144843 4.899659 0.000000 9 H 3.479407 2.446463 2.627336 0.000000 10 C 4.358448 1.069724 4.765954 2.706245 0.000000 11 C 3.840193 3.994122 5.440730 4.691852 2.925208 12 H 2.224397 5.584389 4.355024 5.023590 4.667249 13 H 1.100890 6.035212 2.494000 4.416625 5.458659 14 H 4.143696 5.063341 6.001527 5.609020 3.994911 15 H 4.724861 3.635568 6.095918 4.893504 2.606419 16 H 5.021375 1.848815 5.715137 3.774666 1.070405 17 S 3.007802 3.280454 3.053734 2.285116 3.030148 18 O 2.385043 4.344687 3.608084 3.678471 3.659729 19 O 4.618753 4.301535 4.704946 3.902861 4.141578 11 12 13 14 15 11 C 0.000000 12 H 2.661654 0.000000 13 H 4.700779 2.552392 0.000000 14 H 1.070239 2.406424 4.815135 0.000000 15 H 1.072698 3.732032 5.659326 1.853803 0.000000 16 H 2.620822 4.873121 6.100624 3.648354 1.942728 17 S 3.986803 4.085357 3.886796 4.735435 4.357093 18 O 3.071931 2.582957 3.114389 3.474166 3.773448 19 O 4.959789 5.277899 5.336573 5.605774 5.165088 16 17 18 19 16 H 0.000000 17 S 3.821733 0.000000 18 O 4.116528 1.824570 0.000000 19 O 4.672335 1.888857 2.703300 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293572 1.723580 1.106031 2 6 0 -0.337906 0.243425 1.430819 3 6 0 0.580969 -0.763909 0.815553 4 6 0 1.497429 -0.269361 -0.231076 5 6 0 1.408614 1.171636 -0.561932 6 6 0 0.549609 2.159035 0.132503 7 1 0 -0.117618 -2.383657 1.968622 8 1 0 -0.981376 2.425968 1.610739 9 1 0 -1.025282 -0.126913 2.230224 10 6 0 0.561971 -2.065015 1.206430 11 6 0 2.369197 -1.071313 -0.868017 12 1 0 2.085434 1.531095 -1.349009 13 1 0 0.579153 3.218250 -0.166076 14 1 0 3.013302 -0.672180 -1.623816 15 1 0 2.417515 -2.114606 -0.623301 16 1 0 1.223286 -2.777444 0.758240 17 16 0 -1.408659 -0.118691 -0.022488 18 8 0 -0.260489 0.450568 -1.321220 19 8 0 -2.573728 -0.946808 -1.257241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3163877 1.0649234 0.8973294 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 346.3462190487 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.026887 0.010603 0.004700 Ang= 3.36 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) = 0.251370171047 A.U. after 24 cycles NFock= 23 Conv=0.71D-08 -V/T= 1.0075 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 0.035047047 0.000305460 0.018273592 2 6 -0.028826756 -0.002537687 -0.015792073 3 6 0.020687615 -0.003909556 0.038870691 4 6 -0.002479411 0.000595028 0.026497000 5 6 -0.002159574 -0.045561328 -0.067308628 6 6 0.015478194 0.019139747 0.019603214 7 1 0.009219053 -0.000625864 0.000746900 8 1 0.010476519 0.005298901 0.001343431 9 1 -0.006834813 0.005607826 0.023070717 10 6 -0.027454235 -0.003195532 0.001113216 11 6 -0.008721658 -0.009154842 0.002358814 12 1 -0.000385294 -0.005159497 -0.005681532 13 1 0.008320940 0.003988161 -0.000851560 14 1 0.003930935 0.009034805 -0.000277852 15 1 0.004560548 0.008108360 -0.001857687 16 1 0.008242258 0.000305402 -0.001533687 17 16 -0.033146344 0.068211866 -0.231235397 18 8 0.017823700 -0.044045092 0.024380082 19 8 -0.023778725 -0.006406159 0.168280758 ------------------------------------------------------------------- Cartesian Forces: Max 0.231235397 RMS 0.043140000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169648101 RMS 0.021302936 Search for a local minimum. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.17661 -0.02959 -0.00584 -0.00003 0.00095 Eigenvalues --- 0.00211 0.01301 0.01440 0.01492 0.01551 Eigenvalues --- 0.01843 0.01998 0.02388 0.02589 0.03246 Eigenvalues --- 0.03856 0.04714 0.04884 0.06838 0.07131 Eigenvalues --- 0.07879 0.08328 0.08377 0.11024 0.11250 Eigenvalues --- 0.11520 0.11631 0.12195 0.13073 0.14480 Eigenvalues --- 0.15523 0.16841 0.19186 0.25566 0.25976 Eigenvalues --- 0.26488 0.26972 0.27150 0.27334 0.27607 Eigenvalues --- 0.27765 0.29694 0.31634 0.36554 0.38725 Eigenvalues --- 0.46834 0.52449 0.55651 0.63699 0.68925 Eigenvalues --- 0.73563 RFO step: Lambda=-2.63796472D-01 EMin=-1.76607184D-01 Quartic linear search produced a step of 0.15439. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.05834862 RMS(Int)= 0.02873296 Iteration 2 RMS(Cart)= 0.01890512 RMS(Int)= 0.00901250 Iteration 3 RMS(Cart)= 0.00862528 RMS(Int)= 0.00018234 Iteration 4 RMS(Cart)= 0.00000945 RMS(Int)= 0.00018227 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86486 -0.04711 0.04051 -0.07476 -0.03410 2.83076 R2 2.56915 -0.01007 -0.00151 0.04117 0.03968 2.60883 R3 2.08826 -0.00978 0.00173 -0.00790 -0.00618 2.08208 R4 2.82677 -0.00312 0.01983 -0.01262 0.00721 2.83398 R5 2.11167 -0.00862 0.00514 -0.01334 -0.00820 2.10346 R6 3.47922 0.05933 0.02606 0.06330 0.08946 3.56868 R7 2.79009 -0.00228 0.01535 0.00070 0.01630 2.80638 R8 2.56754 -0.00986 -0.01526 -0.00567 -0.02093 2.54662 R9 2.79898 -0.00313 0.00932 0.00022 0.00977 2.80875 R10 2.54152 0.00699 -0.01863 0.00206 -0.01658 2.52495 R11 2.79979 -0.03646 0.03114 -0.04748 -0.01647 2.78332 R12 2.07594 -0.00437 -0.00052 -0.00338 -0.00390 2.07203 R13 3.72346 -0.02222 -0.02751 -0.12104 -0.14878 3.57468 R14 2.08038 -0.00821 0.00068 -0.00563 -0.00495 2.07543 R15 2.02149 0.00483 -0.00040 0.00507 0.00467 2.02616 R16 2.02277 0.00474 -0.00016 0.00521 0.00505 2.02782 R17 2.02246 0.00550 -0.00028 0.00422 0.00395 2.02641 R18 2.02711 0.00502 0.00029 0.00338 0.00367 2.03078 R19 3.44794 -0.06041 0.02745 -0.03956 -0.01239 3.43555 R20 3.56942 -0.16965 -0.01277 -0.45439 -0.46716 3.10226 A1 2.07632 0.00177 -0.00543 -0.00249 -0.00764 2.06868 A2 2.09963 -0.00730 0.00236 -0.00015 0.00205 2.10168 A3 2.10538 0.00530 0.00297 0.00325 0.00605 2.11143 A4 2.15484 0.00891 0.00515 0.00436 0.00938 2.16421 A5 2.08843 -0.00782 -0.00284 -0.00203 -0.00492 2.08352 A6 1.61073 -0.00822 0.00267 -0.03571 -0.03261 1.57813 A7 2.03636 -0.00273 -0.00257 -0.00290 -0.00537 2.03099 A8 1.47076 0.01274 -0.00434 0.01693 0.01263 1.48339 A9 1.71304 0.01552 0.00540 0.02785 0.03308 1.74612 A10 2.03454 -0.01009 -0.00449 0.00470 -0.00005 2.03449 A11 2.11526 0.00107 -0.00179 -0.00270 -0.00438 2.11088 A12 2.13339 0.00900 0.00628 -0.00201 0.00439 2.13778 A13 2.03421 -0.00741 -0.00168 -0.00691 -0.00861 2.02559 A14 2.13926 0.00833 0.00665 0.00379 0.01043 2.14969 A15 2.10970 -0.00094 -0.00498 0.00307 -0.00192 2.10778 A16 2.18762 0.00585 0.00928 -0.00718 0.00175 2.18936 A17 2.02800 -0.00447 -0.00422 0.00525 0.00129 2.02930 A18 1.34984 0.01864 0.00403 0.04807 0.05195 1.40179 A19 2.06572 -0.00214 -0.00528 0.00118 -0.00424 2.06148 A20 1.50412 0.00248 0.00912 -0.02482 -0.01598 1.48814 A21 1.94503 -0.00904 -0.00650 -0.01454 -0.02126 1.92377 A22 2.07345 -0.00121 -0.00328 0.00568 0.00243 2.07588 A23 2.11651 0.00495 0.00276 -0.00086 0.00188 2.11839 A24 2.09271 -0.00385 0.00052 -0.00476 -0.00426 2.08844 A25 2.09337 0.00596 -0.00073 0.00806 0.00733 2.10071 A26 2.10397 0.00392 0.00097 0.00420 0.00517 2.10913 A27 2.08584 -0.00988 -0.00024 -0.01226 -0.01250 2.07334 A28 2.09691 0.00570 -0.00028 0.00749 0.00721 2.10412 A29 2.09566 0.00513 0.00006 0.00621 0.00628 2.10193 A30 2.09060 -0.01084 0.00021 -0.01370 -0.01349 2.07711 A31 1.70573 -0.00811 -0.00622 -0.01128 -0.01750 1.68823 A32 1.63046 0.00502 -0.01653 -0.06131 -0.07784 1.55262 A33 1.95298 0.01138 0.00428 0.03067 0.03451 1.98749 A34 3.33619 -0.00309 -0.02275 -0.07259 -0.09534 3.24085 A35 2.93932 -0.02383 -0.01412 0.03597 0.02201 2.96133 D1 0.09155 0.01707 0.00486 0.00966 0.01445 0.10600 D2 3.13957 -0.00459 0.00091 0.00198 0.00280 -3.14082 D3 -1.38571 0.00743 0.00842 0.01303 0.02143 -1.36428 D4 -3.11498 0.01332 0.00294 0.02041 0.02335 -3.09163 D5 -0.06696 -0.00834 -0.00101 0.01273 0.01170 -0.05526 D6 1.69095 0.00368 0.00649 0.02378 0.03033 1.72128 D7 -0.01506 -0.00005 -0.00184 0.00112 -0.00063 -0.01568 D8 3.09200 -0.00369 -0.00202 0.00282 0.00091 3.09291 D9 -3.09150 0.00419 0.00011 -0.00953 -0.00942 -3.10092 D10 0.01556 0.00056 -0.00007 -0.00784 -0.00788 0.00767 D11 -0.08082 -0.01647 -0.00254 -0.00350 -0.00602 -0.08684 D12 3.06294 -0.01067 -0.00205 0.00335 0.00126 3.06421 D13 -3.13142 0.00488 0.00133 0.00394 0.00531 -3.12611 D14 0.01235 0.01067 0.00182 0.01079 0.01260 0.02494 D15 1.47173 -0.01893 -0.00264 -0.03576 -0.03803 1.43370 D16 -1.66769 -0.01313 -0.00215 -0.02891 -0.03074 -1.69843 D17 1.06365 0.00402 0.00138 -0.00216 -0.00017 1.06348 D18 -1.09023 -0.00548 -0.00365 -0.00958 -0.01233 -1.10256 D19 -3.11820 -0.00348 -0.00046 -0.00736 -0.00769 -3.12589 D20 -0.00120 0.00035 -0.00244 -0.01300 -0.01530 -0.01651 D21 -3.13617 0.00453 -0.00129 -0.00417 -0.00535 -3.14151 D22 3.13819 -0.00552 -0.00293 -0.01993 -0.02272 3.11547 D23 0.00323 -0.00134 -0.00178 -0.01110 -0.01277 -0.00954 D24 -0.00217 -0.00406 -0.00043 -0.00497 -0.00539 -0.00756 D25 3.14024 -0.00412 -0.00074 -0.00461 -0.00534 3.13489 D26 -3.14146 0.00209 0.00008 0.00227 0.00234 -3.13912 D27 0.00094 0.00203 -0.00023 0.00263 0.00239 0.00333 D28 0.07781 0.01617 0.00577 0.02428 0.03002 0.10783 D29 -3.13041 0.00214 0.00026 0.01085 0.01093 -3.11948 D30 -1.24753 0.00067 -0.00488 0.01557 0.01073 -1.23680 D31 -3.07029 0.01210 0.00464 0.01562 0.02037 -3.04992 D32 0.00467 -0.00192 -0.00087 0.00219 0.00128 0.00596 D33 1.88756 -0.00339 -0.00601 0.00691 0.00108 1.88864 D34 3.13732 -0.00227 -0.00037 -0.00412 -0.00449 3.13283 D35 0.00115 -0.00075 -0.00006 -0.00355 -0.00360 -0.00246 D36 0.00263 0.00211 0.00083 0.00511 0.00594 0.00857 D37 -3.13354 0.00363 0.00114 0.00569 0.00683 -3.12671 D38 -0.07046 -0.01703 -0.00354 -0.01885 -0.02245 -0.09292 D39 3.10519 -0.01363 -0.00341 -0.02060 -0.02409 3.08110 D40 3.13907 -0.00266 0.00205 -0.00529 -0.00325 3.13582 D41 0.03154 0.00074 0.00219 -0.00704 -0.00488 0.02666 D42 1.17817 0.00664 0.00506 0.02500 0.03034 1.20851 D43 -1.92937 0.01004 0.00520 0.02325 0.02871 -1.90066 D44 1.18213 0.00582 0.00183 -0.02426 -0.02231 1.15982 D45 -1.04369 0.00526 -0.00356 -0.01263 -0.01630 -1.05999 D46 -3.12107 0.00784 -0.00085 -0.00162 -0.00285 -3.12392 D47 -0.03077 -0.00488 0.00113 0.01358 0.01503 -0.01574 D48 -2.97009 0.01895 0.01525 -0.02239 -0.00698 -2.97707 Item Value Threshold Converged? Maximum Force 0.169648 0.000450 NO RMS Force 0.021303 0.000300 NO Maximum Displacement 0.401141 0.001800 NO RMS Displacement 0.067722 0.001200 NO Predicted change in Energy=-1.120976D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.612463 -1.758607 0.109376 2 6 0 -3.121130 -1.741772 -0.030501 3 6 0 -2.294768 -0.490468 -0.050367 4 6 0 -3.036824 0.795848 -0.036516 5 6 0 -4.519631 0.694133 -0.026459 6 6 0 -5.289161 -0.555335 0.100012 7 1 0 -0.448118 -1.497252 -0.101305 8 1 0 -5.156855 -2.714950 0.164052 9 1 0 -2.561339 -2.703858 -0.025516 10 6 0 -0.949032 -0.549326 -0.090183 11 6 0 -2.433580 1.987968 -0.051567 12 1 0 -5.071168 1.641724 -0.037961 13 1 0 -6.385389 -0.515380 0.153770 14 1 0 -3.011283 2.891372 -0.048715 15 1 0 -1.361248 2.055157 -0.072568 16 1 0 -0.359485 0.347064 -0.110518 17 16 0 -3.284890 -1.465598 -1.891470 18 8 0 -4.173148 0.117681 -1.794494 19 8 0 -3.090773 -1.223700 -3.503550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497973 0.000000 3 C 2.646772 1.499677 0.000000 4 C 3.004857 2.539028 1.485075 0.000000 5 C 2.458252 2.808818 2.520688 1.486326 0.000000 6 C 1.380533 2.474879 2.998868 2.630087 1.472869 7 H 4.177854 2.685107 2.103884 3.458888 4.624392 8 H 1.101791 2.264752 3.631231 4.106149 3.473355 9 H 2.262477 1.113103 2.229523 3.531876 3.921894 10 C 3.863018 2.478608 1.347611 2.484200 3.781459 11 C 4.337080 3.792642 2.482320 1.336144 2.454842 12 H 3.434293 3.905220 3.500684 2.203194 1.096473 13 H 2.165838 3.491902 4.095787 3.601169 2.230797 14 H 4.920475 4.634482 3.456911 2.095715 2.665234 15 H 5.014808 4.185168 2.711486 2.096357 3.439462 16 H 4.750792 3.463571 2.109597 2.715700 4.175445 17 S 2.419027 1.888463 2.306703 2.935393 3.109227 18 O 2.708906 2.770555 2.634413 2.200371 1.891638 19 O 3.956628 3.511608 3.618802 4.012707 4.220176 6 7 8 9 10 6 C 0.000000 7 H 4.935934 0.000000 8 H 2.164612 4.870873 0.000000 9 H 3.474610 2.434614 2.602453 0.000000 10 C 4.344298 1.072196 4.739233 2.691788 0.000000 11 C 3.826972 4.011396 5.438764 4.693637 2.939938 12 H 2.212154 5.588361 4.362196 5.018314 4.668557 13 H 1.098273 6.023316 2.519427 4.409642 5.441934 14 H 4.134083 5.082579 6.006630 5.613340 4.011608 15 H 4.719423 3.668003 6.100536 4.908223 2.636961 16 H 5.016010 1.846468 5.697901 3.763444 1.073077 17 S 2.968448 3.354545 3.048000 2.353422 3.088757 18 O 2.299476 4.398949 3.581533 3.699768 3.707357 19 O 4.273790 4.316681 4.465851 3.816790 4.085696 11 12 13 14 15 11 C 0.000000 12 H 2.660252 0.000000 13 H 4.682490 2.533186 0.000000 14 H 1.072328 2.409329 4.799120 0.000000 15 H 1.074640 3.733046 5.648087 1.849984 0.000000 16 H 2.645357 4.886856 6.093044 3.675508 1.980543 17 S 4.004634 4.035063 3.833930 4.738544 4.405056 18 O 3.092226 2.492901 3.015047 3.477217 3.824346 19 O 4.760557 4.913545 4.973148 5.373642 5.051119 16 17 18 19 16 H 0.000000 17 S 3.874987 0.000000 18 O 4.175215 1.818015 0.000000 19 O 4.630324 1.641645 2.427285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702397 1.444448 1.261600 2 6 0 -0.392785 -0.008523 1.453789 3 6 0 0.739748 -0.721330 0.776805 4 6 0 1.516171 0.060493 -0.218869 5 6 0 1.065608 1.458502 -0.446312 6 6 0 0.014647 2.152112 0.317709 7 1 0 0.432593 -2.542031 1.785285 8 1 0 -1.521266 1.919611 1.825176 9 1 0 -0.962831 -0.592844 2.210503 10 6 0 1.017125 -2.008975 1.061561 11 6 0 2.550241 -0.443494 -0.898557 12 1 0 1.622963 2.032063 -1.196403 13 1 0 -0.204134 3.207424 0.106393 14 1 0 3.076779 0.156793 -1.614308 15 1 0 2.862883 -1.459308 -0.739719 16 1 0 1.824052 -2.519279 0.571709 17 16 0 -1.374261 -0.437657 -0.101474 18 8 0 -0.362954 0.526718 -1.264409 19 8 0 -2.136174 -1.126633 -1.382020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3378468 1.0956432 0.9403987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1549595552 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992523 -0.052319 0.011605 -0.109661 Ang= -14.02 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) = 0.161330040672 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0047 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 0.017337781 0.021256871 0.020893185 2 6 -0.023212561 0.001555904 -0.024873778 3 6 0.001188150 -0.005948045 0.034367270 4 6 -0.004808408 -0.010481171 0.026682701 5 6 0.003315962 -0.044698425 -0.076154028 6 6 0.018262348 -0.009688396 0.026445409 7 1 0.008165899 0.000230873 0.001081030 8 1 0.008747471 0.006207469 0.001219640 9 1 -0.006681674 0.006883389 0.019014399 10 6 -0.014108230 -0.002273953 -0.000665812 11 6 -0.002618574 -0.001221443 0.001846127 12 1 0.000019585 -0.004006203 -0.005086690 13 1 0.008133841 0.002591901 -0.000836745 14 1 0.003838858 0.007927497 -0.000028712 15 1 0.003585085 0.007538120 -0.001657325 16 1 0.007311191 -0.000620211 -0.001068495 17 16 -0.036083194 0.072657692 -0.182784431 18 8 0.012819349 -0.027208105 0.028641889 19 8 -0.005212878 -0.020703764 0.132964367 ------------------------------------------------------------------- Cartesian Forces: Max 0.182784431 RMS 0.036121969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134236891 RMS 0.017590180 Search for a local minimum. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.00D-02 DEPred=-1.12D-01 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 8.4853D-01 1.6117D+00 Trust test= 8.03D-01 RLast= 5.37D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03357 -0.00572 -0.00004 0.00091 0.00208 Eigenvalues --- 0.01304 0.01430 0.01490 0.01551 0.01841 Eigenvalues --- 0.01996 0.02397 0.02585 0.03202 0.04030 Eigenvalues --- 0.04713 0.04892 0.06661 0.07123 0.07662 Eigenvalues --- 0.08322 0.08369 0.09056 0.11150 0.11458 Eigenvalues --- 0.11557 0.12110 0.12322 0.13496 0.14478 Eigenvalues --- 0.15598 0.16852 0.20688 0.25567 0.25981 Eigenvalues --- 0.26494 0.26973 0.27203 0.27433 0.27663 Eigenvalues --- 0.27766 0.29703 0.32080 0.38057 0.39558 Eigenvalues --- 0.48902 0.52767 0.55658 0.63999 0.68968 Eigenvalues --- 0.75367 RFO step: Lambda=-7.48659128D-02 EMin=-3.35705870D-02 Quartic linear search produced a step of 0.90629. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.07629104 RMS(Int)= 0.06283053 Iteration 2 RMS(Cart)= 0.05060295 RMS(Int)= 0.03642537 Iteration 3 RMS(Cart)= 0.02154240 RMS(Int)= 0.01644861 Iteration 4 RMS(Cart)= 0.01595892 RMS(Int)= 0.00058560 Iteration 5 RMS(Cart)= 0.00004835 RMS(Int)= 0.00058474 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83076 -0.03755 -0.03091 -0.05221 -0.08283 2.74793 R2 2.60883 -0.03275 0.03596 -0.02731 0.00852 2.61735 R3 2.08208 -0.00965 -0.00560 -0.01102 -0.01662 2.06546 R4 2.83398 -0.01044 0.00653 -0.03851 -0.03174 2.80224 R5 2.10346 -0.00922 -0.00744 -0.01807 -0.02550 2.07796 R6 3.56868 0.04577 0.08107 0.09130 0.17142 3.74010 R7 2.80638 -0.00831 0.01477 -0.02422 -0.00886 2.79753 R8 2.54662 0.00150 -0.01897 0.01958 0.00061 2.54723 R9 2.80875 -0.00302 0.00885 -0.00129 0.00785 2.81660 R10 2.52495 0.01488 -0.01502 0.02152 0.00649 2.53144 R11 2.78332 -0.02374 -0.01492 -0.01703 -0.03236 2.75096 R12 2.07203 -0.00342 -0.00354 -0.00237 -0.00591 2.06612 R13 3.57468 -0.02765 -0.13484 -0.16325 -0.29743 3.27725 R14 2.07543 -0.00807 -0.00448 -0.01364 -0.01812 2.05731 R15 2.02616 0.00360 0.00423 0.00514 0.00937 2.03553 R16 2.02782 0.00352 0.00458 0.00568 0.01026 2.03808 R17 2.02641 0.00461 0.00358 0.00381 0.00738 2.03379 R18 2.03078 0.00408 0.00333 0.00029 0.00362 2.03439 R19 3.43555 -0.04848 -0.01123 -0.11969 -0.13124 3.30431 R20 3.10226 -0.13424 -0.42338 -0.22470 -0.64808 2.45418 A1 2.06868 0.00349 -0.00692 -0.00087 -0.00814 2.06055 A2 2.10168 -0.00623 0.00186 -0.00015 0.00157 2.10325 A3 2.11143 0.00254 0.00548 0.00248 0.00780 2.11924 A4 2.16421 0.00882 0.00850 0.01936 0.02706 2.19127 A5 2.08352 -0.00656 -0.00446 -0.01581 -0.02073 2.06278 A6 1.57813 -0.00086 -0.02955 0.01619 -0.01315 1.56497 A7 2.03099 -0.00399 -0.00487 -0.00827 -0.01356 2.01743 A8 1.48339 0.00827 0.01145 -0.00249 0.00878 1.49217 A9 1.74612 0.01129 0.02998 0.03643 0.06693 1.81305 A10 2.03449 -0.00908 -0.00005 -0.00431 -0.00506 2.02943 A11 2.11088 0.00208 -0.00397 0.00299 -0.00072 2.11016 A12 2.13778 0.00696 0.00398 0.00121 0.00545 2.14322 A13 2.02559 -0.00826 -0.00781 -0.01806 -0.02650 1.99909 A14 2.14969 0.00660 0.00945 0.00366 0.01326 2.16295 A15 2.10778 0.00161 -0.00174 0.01412 0.01249 2.12027 A16 2.18936 0.00420 0.00158 0.00761 0.00617 2.19553 A17 2.02930 -0.00389 0.00117 -0.00849 -0.00664 2.02266 A18 1.40179 0.01415 0.04708 0.02012 0.06774 1.46953 A19 2.06148 -0.00139 -0.00384 -0.00320 -0.00716 2.05431 A20 1.48814 0.00850 -0.01448 0.05437 0.04025 1.52839 A21 1.92377 -0.01045 -0.01927 -0.03056 -0.05086 1.87291 A22 2.07588 -0.00184 0.00220 -0.01426 -0.01301 2.06287 A23 2.11839 0.00382 0.00171 0.00771 0.00971 2.12810 A24 2.08844 -0.00210 -0.00386 0.00568 0.00208 2.09052 A25 2.10071 0.00548 0.00665 0.01451 0.02116 2.12186 A26 2.10913 0.00382 0.00468 0.00576 0.01044 2.11957 A27 2.07334 -0.00930 -0.01133 -0.02028 -0.03161 2.04173 A28 2.10412 0.00519 0.00653 0.00998 0.01651 2.12064 A29 2.10193 0.00481 0.00569 0.01389 0.01958 2.12151 A30 2.07711 -0.01001 -0.01223 -0.02387 -0.03609 2.04102 A31 1.68823 -0.00930 -0.01586 -0.02674 -0.04389 1.64434 A32 1.55262 0.01388 -0.07054 0.55326 0.48337 2.03599 A33 1.98749 0.00748 0.03128 0.04723 0.07969 2.06718 A34 3.24085 0.00458 -0.08640 0.52652 0.43948 3.68033 A35 2.96133 -0.01567 0.01995 0.12929 0.14948 3.11081 D1 0.10600 0.01663 0.01309 0.04377 0.05675 0.16275 D2 -3.14082 -0.00396 0.00254 -0.01242 -0.00957 3.13280 D3 -1.36428 0.00776 0.01942 0.03699 0.05709 -1.30718 D4 -3.09163 0.01278 0.02116 0.07331 0.09426 -2.99737 D5 -0.05526 -0.00781 0.01061 0.01712 0.02794 -0.02732 D6 1.72128 0.00391 0.02749 0.06653 0.09460 1.81589 D7 -0.01568 0.00059 -0.00057 0.02091 0.02076 0.00508 D8 3.09291 -0.00362 0.00082 -0.00985 -0.00877 3.08414 D9 -3.10092 0.00476 -0.00854 -0.00872 -0.01689 -3.11781 D10 0.00767 0.00054 -0.00715 -0.03948 -0.04643 -0.03875 D11 -0.08684 -0.01584 -0.00546 -0.04264 -0.04786 -0.13470 D12 3.06421 -0.01137 0.00115 -0.02985 -0.02872 3.03549 D13 -3.12611 0.00435 0.00481 0.01248 0.01742 -3.10869 D14 0.02494 0.00882 0.01142 0.02528 0.03656 0.06150 D15 1.43370 -0.01233 -0.03446 -0.02706 -0.06113 1.37257 D16 -1.69843 -0.00786 -0.02786 -0.01426 -0.04199 -1.74042 D17 1.06348 0.00167 -0.00016 0.01210 0.01297 1.07645 D18 -1.10256 -0.00686 -0.01118 -0.00585 -0.01505 -1.11761 D19 -3.12589 -0.00396 -0.00697 0.00335 -0.00351 -3.12940 D20 -0.01651 -0.00027 -0.01387 -0.01970 -0.03359 -0.05010 D21 -3.14151 0.00318 -0.00485 -0.00046 -0.00572 3.13595 D22 3.11547 -0.00484 -0.02059 -0.03270 -0.05317 3.06230 D23 -0.00954 -0.00140 -0.01157 -0.01346 -0.02530 -0.03484 D24 -0.00756 -0.00357 -0.00488 -0.01260 -0.01743 -0.02499 D25 3.13489 -0.00316 -0.00484 -0.00704 -0.01182 3.12308 D26 -3.13912 0.00126 0.00212 0.00099 0.00305 -3.13607 D27 0.00333 0.00167 0.00217 0.00656 0.00867 0.01199 D28 0.10783 0.01685 0.02720 0.08648 0.11329 0.22112 D29 -3.11948 0.00158 0.00991 0.02893 0.03810 -3.08138 D30 -1.23680 -0.00344 0.00973 0.00435 0.01326 -1.22353 D31 -3.04992 0.01354 0.01846 0.06764 0.08620 -2.96372 D32 0.00596 -0.00172 0.00116 0.01009 0.01101 0.01696 D33 1.88864 -0.00674 0.00098 -0.01449 -0.01383 1.87481 D34 3.13283 -0.00176 -0.00407 -0.00701 -0.01119 3.12163 D35 -0.00246 -0.00050 -0.00327 -0.00770 -0.01107 -0.01353 D36 0.00857 0.00193 0.00538 0.01340 0.01889 0.02746 D37 -3.12671 0.00319 0.00619 0.01272 0.01901 -3.10770 D38 -0.09292 -0.01780 -0.02035 -0.08898 -0.10960 -0.20252 D39 3.08110 -0.01378 -0.02183 -0.05881 -0.08088 3.00022 D40 3.13582 -0.00218 -0.00294 -0.03025 -0.03322 3.10260 D41 0.02666 0.00185 -0.00442 -0.00007 -0.00450 0.02215 D42 1.20851 0.00530 0.02750 -0.02440 0.00380 1.21231 D43 -1.90066 0.00933 0.02602 0.00577 0.03252 -1.86814 D44 1.15982 0.00558 -0.02022 0.01303 -0.00592 1.15390 D45 -1.05999 0.00687 -0.01477 0.02486 0.00864 -1.05135 D46 -3.12392 0.00626 -0.00258 0.01115 0.00776 -3.11616 D47 -0.01574 -0.00353 0.01362 -0.01470 -0.00060 -0.01634 D48 -2.97707 0.01214 -0.00633 -0.14399 -0.15007 -3.12714 Item Value Threshold Converged? Maximum Force 0.134237 0.000450 NO RMS Force 0.017590 0.000300 NO Maximum Displacement 0.727764 0.001800 NO RMS Displacement 0.109728 0.001200 NO Predicted change in Energy=-1.328598D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.573796 -1.753686 0.058450 2 6 0 -3.129521 -1.706812 -0.104019 3 6 0 -2.296955 -0.480312 -0.065753 4 6 0 -3.027411 0.806501 -0.019976 5 6 0 -4.510908 0.678929 -0.086990 6 6 0 -5.267359 -0.554866 0.070244 7 1 0 -0.440480 -1.502573 -0.144091 8 1 0 -5.091020 -2.712183 0.150122 9 1 0 -2.575845 -2.656853 -0.105222 10 6 0 -0.951708 -0.555227 -0.106085 11 6 0 -2.429562 2.004448 0.024431 12 1 0 -5.070100 1.618068 -0.113971 13 1 0 -6.353504 -0.518628 0.135092 14 1 0 -2.999535 2.917254 0.038505 15 1 0 -1.357276 2.098634 0.041780 16 1 0 -0.338284 0.331781 -0.095783 17 16 0 -3.370558 -1.295322 -2.024881 18 8 0 -4.219760 0.204363 -1.729436 19 8 0 -3.156705 -1.608816 -3.266896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454140 0.000000 3 C 2.611688 1.482880 0.000000 4 C 2.991991 2.516790 1.480388 0.000000 5 C 2.437770 2.756861 2.499176 1.490479 0.000000 6 C 1.385041 2.434687 2.974451 2.622752 1.455744 7 H 4.145887 2.697084 2.120767 3.469789 4.618506 8 H 1.092997 2.218747 3.582548 4.082713 3.448535 9 H 2.198706 1.099607 2.194691 3.493708 3.856455 10 C 3.818756 2.463539 1.347935 2.484001 3.767149 11 C 4.326946 3.778875 2.489930 1.339580 2.470104 12 H 3.412443 3.849775 3.477910 2.200012 1.093346 13 H 2.167626 3.444273 4.061699 3.583700 2.208761 14 H 4.929135 4.628088 3.471015 2.111748 2.703719 15 H 5.018630 4.200420 2.746911 2.112528 3.460858 16 H 4.723613 3.456434 2.120563 2.731759 4.187049 17 S 2.449111 1.979176 2.378035 2.924903 2.992238 18 O 2.675038 2.735542 2.633211 2.169451 1.734245 19 O 3.617604 3.164512 3.501429 4.048823 4.144810 6 7 8 9 10 6 C 0.000000 7 H 4.923703 0.000000 8 H 2.165985 4.814275 0.000000 9 H 3.419560 2.427685 2.528709 0.000000 10 C 4.319253 1.077155 4.674613 2.656060 0.000000 11 C 3.821685 4.035350 5.417173 4.665398 2.958551 12 H 2.189631 5.583251 4.338347 4.949377 4.656654 13 H 1.088682 6.000828 2.530962 4.347466 5.407301 14 H 4.147246 5.110477 6.006441 5.592034 4.033934 15 H 4.725529 3.720720 6.090693 4.911331 2.688740 16 H 5.010937 1.837834 5.649308 3.733457 1.078507 17 S 2.921589 3.487934 3.114181 2.484035 3.174958 18 O 2.216470 4.439584 3.577439 3.677918 3.727252 19 O 4.086830 4.140178 4.078604 3.381119 3.995346 11 12 13 14 15 11 C 0.000000 12 H 2.672243 0.000000 13 H 4.666421 2.504921 0.000000 14 H 1.076235 2.449158 4.802471 0.000000 15 H 1.076555 3.747034 5.641016 1.834984 0.000000 16 H 2.680618 4.903565 6.079422 3.712811 2.044269 17 S 3.996703 3.876578 3.763868 4.705425 4.454586 18 O 3.085638 2.308975 2.924387 3.460397 3.862549 19 O 4.941381 4.900490 4.793908 5.606754 5.284928 16 17 18 19 16 H 0.000000 17 S 3.945070 0.000000 18 O 4.213183 1.748567 0.000000 19 O 4.665337 1.298697 2.604130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786017 1.199870 1.377107 2 6 0 -0.428104 -0.209518 1.370394 3 6 0 0.757708 -0.794741 0.699351 4 6 0 1.539867 0.119015 -0.163681 5 6 0 0.973938 1.492607 -0.284094 6 6 0 -0.079414 2.055479 0.548261 7 1 0 0.481692 -2.746027 1.482903 8 1 0 -1.601962 1.562131 2.007695 9 1 0 -0.982074 -0.889282 2.033851 10 6 0 1.067763 -2.097441 0.853522 11 6 0 2.639773 -0.245834 -0.835667 12 1 0 1.501413 2.168479 -0.962600 13 1 0 -0.328838 3.111840 0.463892 14 1 0 3.168665 0.446830 -1.467151 15 1 0 3.031892 -1.246513 -0.773574 16 1 0 1.918330 -2.535991 0.356143 17 16 0 -1.327204 -0.417616 -0.380449 18 8 0 -0.271573 0.708775 -1.201653 19 8 0 -2.236795 -0.997055 -1.103986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4315815 1.1093678 0.9345762 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 352.5096875924 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998343 -0.055748 0.005879 -0.013013 Ang= -6.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.935991402101E-01 A.U. after 19 cycles NFock= 18 Conv=0.74D-08 -V/T= 1.0027 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 0.001374746 0.022264320 0.026401167 2 6 -0.014309786 -0.012454403 -0.026028861 3 6 0.006828694 -0.005106496 0.025144926 4 6 0.001438246 0.000128311 0.027690857 5 6 0.003384881 -0.026968856 -0.069683599 6 6 0.008691423 -0.019399780 0.030127930 7 1 0.004386124 0.001844952 0.001006863 8 1 0.004549051 0.003294490 -0.000141047 9 1 -0.002259848 0.001557909 0.012693427 10 6 -0.008863478 -0.000369691 -0.000800043 11 6 -0.003453294 -0.003733166 0.001490586 12 1 -0.000520459 -0.000815788 -0.002315818 13 1 0.004080291 0.001664689 0.000159329 14 1 0.002859392 0.004047975 0.000577968 15 1 0.001612306 0.004775638 -0.001028499 16 1 0.003933068 -0.002271083 -0.000456525 17 16 -0.044255709 0.086144443 0.087714549 18 8 0.009109350 -0.018235680 0.002644207 19 8 0.021415002 -0.036367785 -0.115197419 ------------------------------------------------------------------- Cartesian Forces: Max 0.115197419 RMS 0.027668684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122474850 RMS 0.014590393 Search for a local minimum. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.77D-02 DEPred=-1.33D-01 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 1.4270D+00 3.2224D+00 Trust test= 5.10D-01 RLast= 1.07D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.29566 -0.00653 -0.00004 0.00092 0.00210 Eigenvalues --- 0.01287 0.01439 0.01488 0.01550 0.01840 Eigenvalues --- 0.01962 0.02402 0.02586 0.03199 0.03461 Eigenvalues --- 0.04712 0.04869 0.06867 0.07084 0.07803 Eigenvalues --- 0.08294 0.08345 0.10381 0.11132 0.11479 Eigenvalues --- 0.11541 0.12181 0.12750 0.14285 0.15528 Eigenvalues --- 0.16761 0.19966 0.21499 0.25646 0.25974 Eigenvalues --- 0.26492 0.26974 0.27177 0.27633 0.27763 Eigenvalues --- 0.28324 0.29835 0.37356 0.37928 0.41872 Eigenvalues --- 0.47393 0.52766 0.55105 0.63209 0.68927 Eigenvalues --- 0.73993 RFO step: Lambda=-2.96261755D-01 EMin=-2.95656629D-01 I= 1 Eig= -2.96D-01 Dot1= -7.65D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -6.53D-03 Dot1= -5.31D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.30D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.17D-04. Quartic linear search produced a step of -0.14135. Iteration 1 RMS(Cart)= 0.06910023 RMS(Int)= 0.01489467 Iteration 2 RMS(Cart)= 0.02405069 RMS(Int)= 0.00143261 Iteration 3 RMS(Cart)= 0.00112250 RMS(Int)= 0.00084760 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00084760 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74793 -0.01442 0.01171 -0.05710 -0.04493 2.70299 R2 2.61735 -0.02730 -0.00120 -0.08054 -0.08262 2.53473 R3 2.06546 -0.00505 0.00235 -0.01760 -0.01525 2.05021 R4 2.80224 -0.00188 0.00449 -0.01260 -0.00835 2.79389 R5 2.07796 -0.00250 0.00360 -0.02088 -0.01727 2.06068 R6 3.74010 0.03437 -0.02423 0.08099 0.05790 3.79800 R7 2.79753 -0.00251 0.00125 -0.01450 -0.01253 2.78500 R8 2.54723 -0.00049 -0.00009 -0.00785 -0.00793 2.53929 R9 2.81660 0.00337 -0.00111 -0.00406 -0.00436 2.81224 R10 2.53144 0.00504 -0.00092 0.03002 0.02910 2.56054 R11 2.75096 -0.00341 0.00457 -0.04906 -0.04581 2.70515 R12 2.06612 -0.00038 0.00084 -0.00780 -0.00696 2.05916 R13 3.27725 -0.00991 0.04204 0.09345 0.13437 3.41162 R14 2.05731 -0.00401 0.00256 -0.01700 -0.01444 2.04287 R15 2.03553 0.00042 -0.00132 0.00807 0.00675 2.04228 R16 2.03808 0.00036 -0.00145 0.00790 0.00645 2.04453 R17 2.03379 0.00193 -0.00104 0.01175 0.01071 2.04450 R18 2.03439 0.00201 -0.00051 0.01099 0.01048 2.04488 R19 3.30431 -0.03466 0.01855 -0.22229 -0.20360 3.10071 R20 2.45418 0.12247 0.09161 -0.12235 -0.03075 2.42343 A1 2.06055 0.00374 0.00115 0.01696 0.01849 2.07903 A2 2.10325 -0.00430 -0.00022 -0.03341 -0.03379 2.06945 A3 2.11924 0.00047 -0.00110 0.01635 0.01506 2.13430 A4 2.19127 0.00359 -0.00382 0.01465 0.01047 2.20174 A5 2.06278 -0.00257 0.00293 -0.01788 -0.01607 2.04671 A6 1.56497 0.00392 0.00186 -0.01240 -0.00980 1.55517 A7 2.01743 -0.00323 0.00192 -0.00508 -0.00252 2.01490 A8 1.49217 0.00092 -0.00124 0.03399 0.03185 1.52402 A9 1.81305 0.00960 -0.00946 0.03395 0.02448 1.83753 A10 2.02943 -0.00545 0.00072 -0.03479 -0.03535 1.99408 A11 2.11016 0.00196 0.00010 0.01440 0.01501 2.12517 A12 2.14322 0.00340 -0.00077 0.01969 0.01945 2.16268 A13 1.99909 -0.00549 0.00375 -0.00688 -0.00328 1.99581 A14 2.16295 0.00436 -0.00187 0.00812 0.00632 2.16927 A15 2.12027 0.00100 -0.00177 -0.00116 -0.00282 2.11745 A16 2.19553 -0.00013 -0.00087 0.00454 0.00277 2.19830 A17 2.02266 -0.00131 0.00094 -0.01591 -0.01528 2.00739 A18 1.46953 0.01010 -0.00958 -0.00667 -0.01656 1.45297 A19 2.05431 -0.00084 0.00101 0.00136 0.00224 2.05656 A20 1.52839 0.01192 -0.00569 0.09876 0.09173 1.62012 A21 1.87291 -0.00903 0.00719 -0.03478 -0.02715 1.84576 A22 2.06287 -0.00120 0.00184 -0.01607 -0.01606 2.04681 A23 2.12810 0.00220 -0.00137 0.02019 0.01915 2.14725 A24 2.09052 -0.00128 -0.00029 -0.00699 -0.00684 2.08368 A25 2.12186 0.00332 -0.00299 0.01500 0.01201 2.13387 A26 2.11957 0.00297 -0.00148 0.00885 0.00738 2.12695 A27 2.04173 -0.00629 0.00447 -0.02386 -0.01939 2.02234 A28 2.12064 0.00311 -0.00233 0.01441 0.01208 2.13271 A29 2.12151 0.00311 -0.00277 0.00965 0.00688 2.12840 A30 2.04102 -0.00622 0.00510 -0.02408 -0.01897 2.02205 A31 1.64434 -0.00043 0.00620 0.03950 0.04560 1.68994 A32 2.03599 0.00861 -0.06832 -0.26095 -0.32922 1.70676 A33 2.06718 0.00046 -0.01126 -0.03402 -0.04861 2.01857 A34 3.68033 0.00818 -0.06212 -0.22145 -0.28363 3.39670 A35 3.11081 0.00302 -0.02113 -0.11096 -0.13075 2.98006 D1 0.16275 0.01533 -0.00802 0.02611 0.01828 0.18102 D2 3.13280 -0.00113 0.00135 -0.03507 -0.03347 3.09933 D3 -1.30718 0.01166 -0.00807 -0.00569 -0.01320 -1.32039 D4 -2.99737 0.01000 -0.01332 0.02033 0.00708 -2.99029 D5 -0.02732 -0.00646 -0.00395 -0.04085 -0.04466 -0.07198 D6 1.81589 0.00633 -0.01337 -0.01147 -0.02440 1.79149 D7 0.00508 0.00166 -0.00294 0.06846 0.06588 0.07096 D8 3.08414 -0.00360 0.00124 0.01505 0.01565 3.09979 D9 -3.11781 0.00710 0.00239 0.07485 0.07805 -3.03976 D10 -0.03875 0.00184 0.00656 0.02144 0.02782 -0.01093 D11 -0.13470 -0.01423 0.00677 -0.06678 -0.06016 -0.19487 D12 3.03549 -0.01082 0.00406 -0.04062 -0.03689 2.99860 D13 -3.10869 0.00182 -0.00246 -0.00582 -0.00803 -3.11672 D14 0.06150 0.00523 -0.00517 0.02034 0.01524 0.07675 D15 1.37257 -0.00917 0.00864 -0.05941 -0.05024 1.32234 D16 -1.74042 -0.00576 0.00593 -0.03325 -0.02696 -1.76738 D17 1.07645 -0.00355 -0.00183 0.05113 0.05221 1.12866 D18 -1.11761 -0.00670 0.00213 0.03732 0.04273 -1.07488 D19 -3.12940 -0.00387 0.00050 0.03353 0.03579 -3.09361 D20 -0.05010 -0.00171 0.00475 0.01677 0.02170 -0.02839 D21 3.13595 0.00161 0.00081 0.01479 0.01588 -3.13136 D22 3.06230 -0.00522 0.00752 -0.01005 -0.00225 3.06005 D23 -0.03484 -0.00190 0.00358 -0.01203 -0.00807 -0.04291 D24 -0.02499 -0.00282 0.00246 -0.01863 -0.01645 -0.04143 D25 3.12308 -0.00215 0.00167 -0.01670 -0.01531 3.10777 D26 -3.13607 0.00097 -0.00043 0.01019 0.01004 -3.12603 D27 0.01199 0.00164 -0.00122 0.01212 0.01118 0.02317 D28 0.22112 0.01790 -0.01601 0.07852 0.06206 0.28318 D29 -3.08138 0.00081 -0.00539 0.00354 -0.00155 -3.08292 D30 -1.22353 -0.00447 -0.00187 -0.03891 -0.03955 -1.26309 D31 -2.96372 0.01476 -0.01218 0.08071 0.06795 -2.89577 D32 0.01696 -0.00232 -0.00156 0.00573 0.00435 0.02131 D33 1.87481 -0.00761 0.00196 -0.03672 -0.03366 1.84115 D34 3.12163 -0.00147 0.00158 -0.00433 -0.00276 3.11888 D35 -0.01353 -0.00083 0.00157 -0.00204 -0.00049 -0.01402 D36 0.02746 0.00222 -0.00267 -0.00632 -0.00898 0.01849 D37 -3.10770 0.00287 -0.00269 -0.00404 -0.00671 -3.11441 D38 -0.20252 -0.01883 0.01549 -0.12567 -0.11007 -0.31259 D39 3.00022 -0.01381 0.01143 -0.07447 -0.06273 2.93750 D40 3.10260 -0.00143 0.00470 -0.04805 -0.04343 3.05917 D41 0.02215 0.00359 0.00064 0.00315 0.00392 0.02607 D42 1.21231 0.00252 -0.00054 -0.06192 -0.06391 1.14839 D43 -1.86814 0.00754 -0.00460 -0.01072 -0.01657 -1.88471 D44 1.15390 0.00107 0.00084 0.09502 0.09516 1.24906 D45 -1.05135 0.00437 -0.00122 0.10511 0.10337 -0.94798 D46 -3.11616 0.00239 -0.00110 0.07514 0.07422 -3.04194 D47 -0.01634 0.00124 0.00008 -0.10332 -0.10056 -0.11690 D48 -3.12714 -0.00177 0.02121 0.00764 0.03019 -3.09695 Item Value Threshold Converged? Maximum Force 0.122475 0.000450 NO RMS Force 0.014590 0.000300 NO Maximum Displacement 0.651921 0.001800 NO RMS Displacement 0.087870 0.001200 NO Predicted change in Energy=-5.945095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.559742 -1.736567 0.092197 2 6 0 -3.140617 -1.703591 -0.083676 3 6 0 -2.283763 -0.499646 -0.037140 4 6 0 -3.027023 0.772947 -0.043061 5 6 0 -4.504583 0.620175 -0.133231 6 6 0 -5.241863 -0.581834 0.113336 7 1 0 -0.425042 -1.533323 -0.062226 8 1 0 -5.049922 -2.700811 0.175987 9 1 0 -2.611442 -2.656642 -0.055654 10 6 0 -0.942816 -0.584748 -0.052868 11 6 0 -2.445721 1.996620 -0.016907 12 1 0 -5.061435 1.554684 -0.196241 13 1 0 -6.318018 -0.534771 0.204582 14 1 0 -3.024401 2.910381 -0.043064 15 1 0 -1.371373 2.119430 0.023563 16 1 0 -0.314526 0.296044 -0.049942 17 16 0 -3.423148 -1.311697 -2.034563 18 8 0 -4.138378 0.151885 -1.837899 19 8 0 -3.276475 -1.263835 -3.307674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430362 0.000000 3 C 2.593604 1.478461 0.000000 4 C 2.943668 2.479474 1.473758 0.000000 5 C 2.368141 2.694948 2.489031 1.488172 0.000000 6 C 1.341322 2.390060 2.963065 2.601040 1.431503 7 H 4.142571 2.720992 2.126960 3.477002 4.613594 8 H 1.084925 2.169635 3.541495 4.025803 3.379638 9 H 2.159693 1.090467 2.181822 3.454699 3.785173 10 C 3.798669 2.466392 1.343737 2.487438 3.760915 11 C 4.291582 3.765488 2.501597 1.354981 2.479324 12 H 3.341740 3.783989 3.458475 2.184814 1.089662 13 H 2.132717 3.397810 4.041644 3.549944 2.176365 14 H 4.895886 4.615614 3.489537 2.137436 2.728391 15 H 5.003910 4.213930 2.774112 2.135095 3.476975 16 H 4.708882 3.462148 2.123954 2.754110 4.203400 17 S 2.448564 2.009816 2.438713 2.910109 2.918338 18 O 2.732960 2.741462 2.665863 2.200517 1.805352 19 O 3.664611 3.256686 3.502264 3.855957 3.890351 6 7 8 9 10 6 C 0.000000 7 H 4.913035 0.000000 8 H 2.128574 4.775907 0.000000 9 H 3.354475 2.458095 2.449856 0.000000 10 C 4.302260 1.080727 4.625842 2.660276 0.000000 11 C 3.805758 4.067640 5.374470 4.656374 2.987219 12 H 2.166357 5.572242 4.271759 4.874167 4.643355 13 H 1.081042 5.982931 2.510103 4.278875 5.381597 14 H 4.139706 5.148158 5.969606 5.582333 4.068048 15 H 4.720760 3.774321 6.065449 4.935069 2.738992 16 H 5.007592 1.832743 5.608579 3.740884 1.081920 17 S 2.907558 3.595534 3.076127 2.526623 3.256933 18 O 2.358673 4.447674 3.608950 3.660022 3.733709 19 O 4.003895 4.328536 4.164841 3.599697 4.062128 11 12 13 14 15 11 C 0.000000 12 H 2.658839 0.000000 13 H 4.631596 2.470928 0.000000 14 H 1.081902 2.451711 4.772664 0.000000 15 H 1.082102 3.739493 5.616658 1.833724 0.000000 16 H 2.726728 4.913117 6.066049 3.765398 2.108806 17 S 3.996406 3.778830 3.741345 4.685191 4.496476 18 O 3.095828 2.348387 3.064973 3.474433 3.872027 19 O 4.706365 4.561923 4.703027 5.305214 5.115959 16 17 18 19 16 H 0.000000 17 S 4.023317 0.000000 18 O 4.223674 1.640824 0.000000 19 O 4.671101 1.282426 2.215259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815116 1.140396 1.413141 2 6 0 -0.311604 -0.198350 1.426144 3 6 0 0.899484 -0.681462 0.729210 4 6 0 1.466449 0.278174 -0.234953 5 6 0 0.697813 1.546032 -0.362977 6 6 0 -0.288048 2.027718 0.556402 7 1 0 0.938965 -2.605978 1.633996 8 1 0 -1.632084 1.393979 2.080467 9 1 0 -0.733487 -0.883667 2.161994 10 6 0 1.384728 -1.918443 0.929325 11 6 0 2.565305 0.041206 -0.991481 12 1 0 1.074660 2.239458 -1.114315 13 1 0 -0.645285 3.044085 0.466777 14 1 0 2.940792 0.762982 -1.704616 15 1 0 3.117326 -0.887085 -0.924450 16 1 0 2.252801 -2.284445 0.397308 17 16 0 -1.319899 -0.560545 -0.274302 18 8 0 -0.489079 0.490693 -1.221371 19 8 0 -1.984590 -1.143472 -1.203278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4123799 1.1107694 0.9784662 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 354.0630966336 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997923 0.011765 -0.020113 -0.060058 Ang= 7.39 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) = 0.985490604892E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0028 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 0.019838999 -0.025380659 0.027187848 2 6 0.001585133 -0.011236808 -0.019946677 3 6 0.003277238 -0.006099580 0.019322765 4 6 0.009337432 0.022680186 0.024833883 5 6 0.010681187 -0.002544386 -0.058405055 6 6 -0.018842674 0.022853601 0.016114703 7 1 0.002103938 0.002973182 0.000978904 8 1 -0.000867286 -0.003608145 0.002065616 9 1 0.001598618 -0.001909601 0.008268130 10 6 -0.002265727 0.000292432 -0.000074983 11 6 -0.008997157 -0.016876580 0.001144754 12 1 -0.002312045 0.001838831 -0.003609840 13 1 -0.002609186 0.001578587 0.001342427 14 1 0.002993560 -0.000182946 0.000478099 15 1 -0.001757396 0.002334013 -0.000994508 16 1 0.001941996 -0.003233600 -0.000161310 17 16 -0.032004161 0.023088239 0.118601360 18 8 -0.020068445 0.013802056 0.043011563 19 8 0.036365976 -0.020368824 -0.180157678 ------------------------------------------------------------------- Cartesian Forces: Max 0.180157678 RMS 0.032825412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.182248162 RMS 0.020170028 Search for a local minimum. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55804. Iteration 1 RMS(Cart)= 0.04869213 RMS(Int)= 0.00325557 Iteration 2 RMS(Cart)= 0.00344571 RMS(Int)= 0.00021037 Iteration 3 RMS(Cart)= 0.00002088 RMS(Int)= 0.00020985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70299 0.00018 0.02508 0.00000 0.02495 2.72795 R2 2.53473 0.03041 0.04610 0.00000 0.04633 2.58106 R3 2.05021 0.00376 0.00851 0.00000 0.00851 2.05872 R4 2.79389 0.00311 0.00466 0.00000 0.00471 2.79860 R5 2.06068 0.00266 0.00964 0.00000 0.00964 2.07032 R6 3.79800 0.03936 -0.03231 0.00000 -0.03255 3.76546 R7 2.78500 0.00784 0.00699 0.00000 0.00680 2.79180 R8 2.53929 0.00177 0.00443 0.00000 0.00443 2.54372 R9 2.81224 0.00584 0.00243 0.00000 0.00223 2.81446 R10 2.56054 -0.01662 -0.01624 0.00000 -0.01624 2.54430 R11 2.70515 0.00779 0.02556 0.00000 0.02590 2.73105 R12 2.05916 0.00297 0.00388 0.00000 0.00388 2.06305 R13 3.41162 -0.01874 -0.07499 0.00000 -0.07476 3.33686 R14 2.04287 0.00278 0.00806 0.00000 0.00806 2.05093 R15 2.04228 -0.00161 -0.00377 0.00000 -0.00377 2.03851 R16 2.04453 -0.00151 -0.00360 0.00000 -0.00360 2.04093 R17 2.04450 -0.00177 -0.00598 0.00000 -0.00598 2.03852 R18 2.04488 -0.00152 -0.00585 0.00000 -0.00585 2.03903 R19 3.10071 0.01937 0.11362 0.00000 0.11361 3.21431 R20 2.42343 0.18225 0.01716 0.00000 0.01716 2.44059 A1 2.07903 -0.00225 -0.01032 0.00000 -0.01039 2.06864 A2 2.06945 0.00042 0.01886 0.00000 0.01890 2.08835 A3 2.13430 0.00170 -0.00840 0.00000 -0.00836 2.12594 A4 2.20174 -0.00110 -0.00584 0.00000 -0.00573 2.19601 A5 2.04671 -0.00096 0.00897 0.00000 0.00926 2.05598 A6 1.55517 0.00497 0.00547 0.00000 0.00529 1.56047 A7 2.01490 -0.00067 0.00141 0.00000 0.00126 2.01617 A8 1.52402 0.00381 -0.01777 0.00000 -0.01755 1.50647 A9 1.83753 0.00378 -0.01366 0.00000 -0.01367 1.82385 A10 1.99408 0.00335 0.01973 0.00000 0.02006 2.01414 A11 2.12517 -0.00155 -0.00838 0.00000 -0.00851 2.11666 A12 2.16268 -0.00191 -0.01086 0.00000 -0.01099 2.15168 A13 1.99581 0.00089 0.00183 0.00000 0.00189 1.99770 A14 2.16927 0.00029 -0.00353 0.00000 -0.00355 2.16572 A15 2.11745 -0.00130 0.00157 0.00000 0.00154 2.11899 A16 2.19830 -0.00357 -0.00155 0.00000 -0.00122 2.19709 A17 2.00739 0.00236 0.00853 0.00000 0.00858 2.01597 A18 1.45297 0.00711 0.00924 0.00000 0.00930 1.46227 A19 2.05656 -0.00079 -0.00125 0.00000 -0.00123 2.05533 A20 1.62012 0.00455 -0.05119 0.00000 -0.05089 1.56924 A21 1.84576 -0.00356 0.01515 0.00000 0.01508 1.86084 A22 2.04681 -0.00263 0.00896 0.00000 0.00944 2.05625 A23 2.14725 0.00223 -0.01068 0.00000 -0.01077 2.13648 A24 2.08368 0.00014 0.00382 0.00000 0.00371 2.08739 A25 2.13387 0.00208 -0.00670 0.00000 -0.00670 2.12717 A26 2.12695 0.00249 -0.00412 0.00000 -0.00412 2.12283 A27 2.02234 -0.00458 0.01082 0.00000 0.01082 2.03316 A28 2.13271 0.00162 -0.00674 0.00000 -0.00674 2.12597 A29 2.12840 0.00177 -0.00384 0.00000 -0.00384 2.12456 A30 2.02205 -0.00339 0.01059 0.00000 0.01059 2.03263 A31 1.68994 -0.01335 -0.02545 0.00000 -0.02539 1.66455 A32 1.70676 0.04448 0.18372 0.00000 0.18369 1.89046 A33 2.01857 0.01496 0.02712 0.00000 0.02792 2.04649 A34 3.39670 0.03113 0.15827 0.00000 0.15830 3.55501 A35 2.98006 -0.00202 0.07296 0.00000 0.07264 3.05270 D1 0.18102 0.01465 -0.01020 0.00000 -0.01025 0.17078 D2 3.09933 -0.00061 0.01868 0.00000 0.01860 3.11793 D3 -1.32039 0.00620 0.00737 0.00000 0.00722 -1.31317 D4 -2.99029 0.01017 -0.00395 0.00000 -0.00397 -2.99426 D5 -0.07198 -0.00508 0.02492 0.00000 0.02488 -0.04711 D6 1.79149 0.00172 0.01362 0.00000 0.01349 1.80498 D7 0.07096 -0.00165 -0.03676 0.00000 -0.03687 0.03409 D8 3.09979 -0.00432 -0.00873 0.00000 -0.00859 3.09120 D9 -3.03976 0.00303 -0.04356 0.00000 -0.04377 -3.08353 D10 -0.01093 0.00036 -0.01552 0.00000 -0.01549 -0.02642 D11 -0.19487 -0.01322 0.03357 0.00000 0.03360 -0.16126 D12 2.99860 -0.01086 0.02059 0.00000 0.02067 3.01927 D13 -3.11672 0.00182 0.00448 0.00000 0.00441 -3.11231 D14 0.07675 0.00418 -0.00851 0.00000 -0.00852 0.06823 D15 1.32234 -0.00415 0.02803 0.00000 0.02790 1.35024 D16 -1.76738 -0.00180 0.01505 0.00000 0.01497 -1.75241 D17 1.12866 -0.00050 -0.02913 0.00000 -0.02988 1.09878 D18 -1.07488 0.00115 -0.02385 0.00000 -0.02471 -1.09959 D19 -3.09361 0.00047 -0.01997 0.00000 -0.02042 -3.11402 D20 -0.02839 -0.00104 -0.01211 0.00000 -0.01215 -0.04055 D21 -3.13136 0.00256 -0.00886 0.00000 -0.00891 -3.14027 D22 3.06005 -0.00344 0.00125 0.00000 0.00118 3.06124 D23 -0.04291 0.00017 0.00450 0.00000 0.00442 -0.03849 D24 -0.04143 -0.00206 0.00918 0.00000 0.00925 -0.03219 D25 3.10777 -0.00132 0.00854 0.00000 0.00861 3.11638 D26 -3.12603 0.00037 -0.00560 0.00000 -0.00567 -3.13170 D27 0.02317 0.00111 -0.00624 0.00000 -0.00631 0.01687 D28 0.28318 0.01361 -0.03463 0.00000 -0.03451 0.24867 D29 -3.08292 0.00302 0.00086 0.00000 0.00081 -3.08211 D30 -1.26309 0.00229 0.02207 0.00000 0.02181 -1.24128 D31 -2.89577 0.01016 -0.03792 0.00000 -0.03778 -2.93356 D32 0.02131 -0.00043 -0.00242 0.00000 -0.00246 0.01885 D33 1.84115 -0.00116 0.01878 0.00000 0.01854 1.85968 D34 3.11888 -0.00159 0.00154 0.00000 0.00154 3.12042 D35 -0.01402 -0.00110 0.00027 0.00000 0.00028 -0.01374 D36 0.01849 0.00221 0.00501 0.00000 0.00500 0.02349 D37 -3.11441 0.00270 0.00375 0.00000 0.00374 -3.11067 D38 -0.31259 -0.01205 0.06142 0.00000 0.06140 -0.25118 D39 2.93750 -0.00964 0.03500 0.00000 0.03494 2.97244 D40 3.05917 -0.00154 0.02423 0.00000 0.02425 3.08342 D41 0.02607 0.00087 -0.00219 0.00000 -0.00222 0.02385 D42 1.14839 0.00013 0.03567 0.00000 0.03599 1.18438 D43 -1.88471 0.00255 0.00925 0.00000 0.00952 -1.87519 D44 1.24906 -0.00511 -0.05310 0.00000 -0.05299 1.19607 D45 -0.94798 -0.00083 -0.05768 0.00000 -0.05754 -1.00552 D46 -3.04194 -0.00082 -0.04142 0.00000 -0.04146 -3.08340 D47 -0.11690 0.00206 0.05612 0.00000 0.05547 -0.06142 D48 -3.09695 0.00408 -0.01685 0.00000 -0.01717 -3.11412 Item Value Threshold Converged? Maximum Force 0.182248 0.000450 NO RMS Force 0.020170 0.000300 NO Maximum Displacement 0.369848 0.001800 NO RMS Displacement 0.048982 0.001200 NO Predicted change in Energy=-6.209680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.567293 -1.746273 0.074147 2 6 0 -3.134124 -1.705335 -0.093885 3 6 0 -2.290941 -0.488568 -0.052150 4 6 0 -3.027093 0.792119 -0.029695 5 6 0 -4.507937 0.653650 -0.107734 6 6 0 -5.256156 -0.566975 0.089423 7 1 0 -0.433262 -1.515899 -0.106217 8 1 0 -5.072368 -2.707477 0.162707 9 1 0 -2.590872 -2.656648 -0.081650 10 6 0 -0.947518 -0.567964 -0.081186 11 6 0 -2.436412 2.001459 0.007035 12 1 0 -5.066107 1.590894 -0.150942 13 1 0 -6.338000 -0.526174 0.165819 14 1 0 -3.010256 2.914895 0.003049 15 1 0 -1.363057 2.108082 0.035220 16 1 0 -0.327599 0.316392 -0.074199 17 16 0 -3.393133 -1.303599 -2.028297 18 8 0 -4.183417 0.181671 -1.778045 19 8 0 -3.214741 -1.459550 -3.297880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443566 0.000000 3 C 2.603757 1.480953 0.000000 4 C 2.970931 2.500570 1.477356 0.000000 5 C 2.407536 2.729902 2.494559 1.489350 0.000000 6 C 1.365837 2.415054 2.969628 2.613436 1.445208 7 H 4.144371 2.707525 2.123512 3.472860 4.616267 8 H 1.089429 2.197025 3.564556 4.057997 3.418902 9 H 2.181581 1.095568 2.188927 3.476633 3.825427 10 C 3.809896 2.464755 1.346080 2.485378 3.764256 11 C 4.311687 3.773235 2.494974 1.346386 2.474061 12 H 3.381740 3.821118 3.469217 2.193244 1.091718 13 H 2.152312 3.423841 4.053100 3.569066 2.194527 14 H 4.914866 4.622907 3.479084 2.123096 2.714508 15 H 5.012454 4.206602 2.758839 2.122496 3.467864 16 H 4.717159 3.458951 2.122064 2.741452 4.194054 17 S 2.448444 1.992593 2.405049 2.918977 2.960097 18 O 2.700915 2.738285 2.647527 2.183222 1.765790 19 O 3.644472 3.214420 3.511549 3.973192 4.039183 6 7 8 9 10 6 C 0.000000 7 H 4.919252 0.000000 8 H 2.149627 4.797236 0.000000 9 H 3.391127 2.440735 2.494016 0.000000 10 C 4.312014 1.078734 4.653104 2.657670 0.000000 11 C 3.815048 4.049351 5.398756 4.661511 2.970946 12 H 2.179517 5.578298 4.309803 4.916625 4.650624 13 H 1.085305 5.993287 2.521887 4.317538 5.396300 14 H 4.144267 5.126868 5.990731 5.587947 4.048740 15 H 4.723885 3.744031 6.079872 4.921772 2.710617 16 H 5.009768 1.835614 5.631406 3.736498 1.080015 17 S 2.915169 3.535576 3.096966 2.502758 3.211454 18 O 2.280061 4.443019 3.592204 3.670152 3.729923 19 O 4.054367 4.233971 4.121136 3.488036 4.035140 11 12 13 14 15 11 C 0.000000 12 H 2.666236 0.000000 13 H 4.651509 2.489986 0.000000 14 H 1.078740 2.450145 4.789712 0.000000 15 H 1.079006 3.743624 5.630846 1.834461 0.000000 16 H 2.700582 4.907514 6.073915 3.735617 2.072270 17 S 3.997662 3.834240 3.753768 4.697729 4.474247 18 O 3.090334 2.326481 2.986951 3.466860 3.866966 19 O 4.848385 4.757729 4.756379 5.483951 5.221714 16 17 18 19 16 H 0.000000 17 S 3.979996 0.000000 18 O 4.217650 1.700942 0.000000 19 O 4.677786 1.291505 2.437589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797019 1.169841 1.397924 2 6 0 -0.374105 -0.210386 1.396969 3 6 0 0.823023 -0.749635 0.711902 4 6 0 1.511117 0.190969 -0.196048 5 6 0 0.854249 1.522036 -0.318322 6 6 0 -0.170408 2.044590 0.556686 7 1 0 0.685891 -2.697277 1.546880 8 1 0 -1.614738 1.482575 2.046299 9 1 0 -0.869205 -0.896955 2.092503 10 6 0 1.210769 -2.027078 0.884306 11 6 0 2.612924 -0.115671 -0.906505 12 1 0 1.315533 2.210389 -1.029120 13 1 0 -0.467787 3.084960 0.472520 14 1 0 3.074962 0.594641 -1.574081 15 1 0 3.076638 -1.087886 -0.843089 16 1 0 2.069359 -2.432719 0.369805 17 16 0 -1.326541 -0.479496 -0.332444 18 8 0 -0.372870 0.620337 -1.212265 19 8 0 -2.135792 -1.062061 -1.153247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4218729 1.1085504 0.9528620 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 353.0684875728 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 0.003846 -0.009320 -0.026123 Ang= 3.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 -0.007878 0.010678 0.033979 Ang= -4.18 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) = 0.905482302403E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0026 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 0.009780824 0.002696926 0.026590510 2 6 -0.008047215 -0.011583282 -0.022186172 3 6 0.005032682 -0.005934610 0.022424586 4 6 0.005119741 0.010191983 0.026474539 5 6 0.006018419 -0.017617135 -0.064047980 6 6 -0.002216131 -0.000880342 0.023719574 7 1 0.003350042 0.002368423 0.001013219 8 1 0.002131474 0.000311278 0.000789249 9 1 -0.000640160 0.000192675 0.010580860 10 6 -0.005878785 0.000002993 -0.000531037 11 6 -0.006090463 -0.009671042 0.001266511 12 1 -0.001316309 0.000312799 -0.002935662 13 1 0.001264868 0.001601463 0.000671973 14 1 0.002908970 0.002173156 0.000508652 15 1 0.000116451 0.003697366 -0.000993292 16 1 0.003044132 -0.002747848 -0.000304160 17 16 -0.040168093 0.063023612 0.100519630 18 8 0.000499247 -0.010965047 0.014584821 19 8 0.025090305 -0.027173369 -0.138145822 ------------------------------------------------------------------- Cartesian Forces: Max 0.138145822 RMS 0.028019508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142547797 RMS 0.015606568 Search for a local minimum. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00756 -0.00003 0.00088 0.00208 0.01288 Eigenvalues --- 0.01361 0.01484 0.01548 0.01835 0.01910 Eigenvalues --- 0.02382 0.02572 0.03061 0.03480 0.04114 Eigenvalues --- 0.04721 0.04878 0.07028 0.07287 0.08282 Eigenvalues --- 0.08340 0.09506 0.11104 0.11471 0.11539 Eigenvalues --- 0.11732 0.12187 0.12937 0.14441 0.15515 Eigenvalues --- 0.16762 0.19988 0.23374 0.25660 0.25984 Eigenvalues --- 0.26493 0.26975 0.27225 0.27642 0.27762 Eigenvalues --- 0.28457 0.29860 0.37785 0.42342 0.47088 Eigenvalues --- 0.49360 0.54755 0.56809 0.63172 0.68925 Eigenvalues --- 0.81160 RFO step: Lambda=-6.96287046D-02 EMin=-7.56083831D-03 Quartic linear search produced a step of -0.00563. Iteration 1 RMS(Cart)= 0.09068820 RMS(Int)= 0.03908358 Iteration 2 RMS(Cart)= 0.05364923 RMS(Int)= 0.00607094 Iteration 3 RMS(Cart)= 0.00509837 RMS(Int)= 0.00399898 Iteration 4 RMS(Cart)= 0.00005060 RMS(Int)= 0.00399883 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00399883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72795 -0.00911 0.00011 0.04094 0.04402 2.77196 R2 2.58106 -0.00357 0.00020 0.07547 0.07759 2.65865 R3 2.05872 -0.00120 0.00004 0.01154 0.01158 2.07030 R4 2.79860 -0.00028 0.00002 -0.00724 -0.00342 2.79517 R5 2.07032 -0.00037 0.00004 -0.00568 -0.00564 2.06468 R6 3.76546 0.03615 -0.00014 -0.01178 -0.01109 3.75437 R7 2.79180 0.00166 0.00003 0.01061 0.01330 2.80510 R8 2.54372 0.00053 0.00002 0.00415 0.00417 2.54789 R9 2.81446 0.00442 0.00001 0.03733 0.03565 2.85011 R10 2.54430 -0.00474 -0.00007 -0.02846 -0.02854 2.51577 R11 2.73105 0.00035 0.00011 0.03442 0.03326 2.76431 R12 2.06305 0.00106 0.00002 -0.00099 -0.00098 2.06207 R13 3.33686 -0.01225 -0.00034 -0.30964 -0.31370 3.02316 R14 2.05093 -0.00115 0.00004 -0.00139 -0.00135 2.04958 R15 2.03851 -0.00051 -0.00002 -0.00352 -0.00354 2.03498 R16 2.04093 -0.00050 -0.00002 -0.00159 -0.00160 2.03933 R17 2.03852 0.00029 -0.00003 -0.00476 -0.00479 2.03373 R18 2.03903 0.00046 -0.00003 -0.00735 -0.00738 2.03165 R19 3.21431 -0.01879 0.00051 -0.15429 -0.15867 3.05564 R20 2.44059 0.14255 0.00008 0.24598 0.24605 2.68664 A1 2.06864 0.00135 -0.00005 0.00856 0.00081 2.06945 A2 2.08835 -0.00233 0.00008 -0.00557 -0.00249 2.08587 A3 2.12594 0.00087 -0.00004 -0.00170 0.00120 2.12714 A4 2.19601 0.00187 -0.00003 -0.03046 -0.03699 2.15902 A5 2.05598 -0.00199 0.00004 0.00956 0.01197 2.06794 A6 1.56047 0.00372 0.00003 -0.02028 -0.01842 1.54205 A7 2.01617 -0.00224 0.00001 0.00801 0.00876 2.02493 A8 1.50647 0.00153 -0.00008 0.02269 0.02402 1.53049 A9 1.82385 0.00806 -0.00006 0.06622 0.06285 1.88671 A10 2.01414 -0.00203 0.00009 0.01091 0.00698 2.02112 A11 2.11666 0.00071 -0.00004 -0.00159 -0.00036 2.11630 A12 2.15168 0.00121 -0.00005 -0.01130 -0.00994 2.14174 A13 1.99770 -0.00290 0.00001 0.00676 -0.00242 1.99528 A14 2.16572 0.00269 -0.00002 -0.00861 -0.00435 2.16138 A15 2.11899 0.00008 0.00001 0.00043 0.00470 2.12369 A16 2.19709 -0.00161 -0.00001 -0.05333 -0.07549 2.12160 A17 2.01597 0.00025 0.00004 0.00713 0.00771 2.02368 A18 1.46227 0.00878 0.00004 0.05646 0.06487 1.52713 A19 2.05533 -0.00089 -0.00001 0.01205 0.01315 2.06848 A20 1.56924 0.00880 -0.00023 0.21356 0.21988 1.78912 A21 1.86084 -0.00670 0.00007 -0.11620 -0.11979 1.74105 A22 2.05625 -0.00192 0.00004 -0.02815 -0.04065 2.01560 A23 2.13648 0.00226 -0.00005 0.00628 0.00835 2.14483 A24 2.08739 -0.00066 0.00002 0.01112 0.01222 2.09962 A25 2.12717 0.00275 -0.00003 0.01221 0.01213 2.13931 A26 2.12283 0.00279 -0.00002 0.00863 0.00857 2.13140 A27 2.03316 -0.00554 0.00005 -0.02095 -0.02095 2.01221 A28 2.12597 0.00246 -0.00003 0.00880 0.00874 2.13472 A29 2.12456 0.00249 -0.00002 0.01795 0.01790 2.14246 A30 2.03263 -0.00495 0.00005 -0.02666 -0.02664 2.00599 A31 1.66455 -0.00367 -0.00011 0.09723 0.09456 1.75910 A32 1.89046 0.01586 0.00082 0.15261 0.15471 2.04517 A33 2.04649 0.00574 0.00012 -0.01476 -0.02455 2.02194 A34 3.55501 0.01220 0.00071 0.24984 0.24927 3.80427 A35 3.05270 0.00043 0.00033 0.32844 0.32862 3.38131 D1 0.17078 0.01494 -0.00005 0.06768 0.06673 0.23751 D2 3.11793 -0.00045 0.00008 -0.01360 -0.01594 3.10199 D3 -1.31317 0.01048 0.00003 0.05213 0.04757 -1.26560 D4 -2.99426 0.00970 -0.00002 0.12898 0.13030 -2.86396 D5 -0.04711 -0.00568 0.00011 0.04770 0.04762 0.00052 D6 1.80498 0.00524 0.00006 0.11343 0.11114 1.91612 D7 0.03409 0.00043 -0.00016 0.18176 0.18223 0.21632 D8 3.09120 -0.00398 -0.00004 0.03450 0.03739 3.12859 D9 -3.08353 0.00583 -0.00019 0.11912 0.11714 -2.96639 D10 -0.02642 0.00143 -0.00007 -0.02813 -0.02770 -0.05412 D11 -0.16126 -0.01363 0.00015 -0.13195 -0.13243 -0.29369 D12 3.01927 -0.01053 0.00009 -0.07671 -0.07749 2.94178 D13 -3.11231 0.00143 0.00002 -0.05258 -0.05209 3.11879 D14 0.06823 0.00453 -0.00004 0.00266 0.00285 0.07108 D15 1.35024 -0.00812 0.00013 -0.13729 -0.13465 1.21559 D16 -1.75241 -0.00502 0.00007 -0.08205 -0.07971 -1.83212 D17 1.09878 -0.00201 -0.00013 0.05661 0.05190 1.15068 D18 -1.09959 -0.00347 -0.00010 0.08677 0.08903 -1.01056 D19 -3.11402 -0.00197 -0.00009 0.06927 0.06734 -3.04668 D20 -0.04055 -0.00164 -0.00005 -0.05080 -0.05091 -0.09146 D21 -3.14027 0.00194 -0.00004 -0.01253 -0.01293 3.12998 D22 3.06124 -0.00483 0.00001 -0.10703 -0.10649 2.95475 D23 -0.03849 -0.00125 0.00002 -0.06875 -0.06851 -0.10700 D24 -0.03219 -0.00260 0.00004 -0.04443 -0.04403 -0.07622 D25 3.11638 -0.00189 0.00004 -0.02537 -0.02498 3.09140 D26 -3.13170 0.00082 -0.00002 0.01475 0.01437 -3.11733 D27 0.01687 0.00154 -0.00003 0.03380 0.03342 0.05028 D28 0.24867 0.01618 -0.00016 0.31498 0.31093 0.55960 D29 -3.08211 0.00184 0.00000 0.10093 0.10238 -2.97974 D30 -1.24128 -0.00151 0.00010 -0.00146 0.00048 -1.24080 D31 -2.93356 0.01278 -0.00017 0.27759 0.27363 -2.65993 D32 0.01885 -0.00156 -0.00001 0.06354 0.06507 0.08392 D33 1.85968 -0.00491 0.00009 -0.03885 -0.03682 1.82286 D34 3.12042 -0.00159 0.00001 -0.02019 -0.02025 3.10017 D35 -0.01374 -0.00103 0.00000 -0.03425 -0.03432 -0.04806 D36 0.02349 0.00229 0.00002 0.02051 0.02060 0.04409 D37 -3.11067 0.00285 0.00002 0.00645 0.00654 -3.10414 D38 -0.25118 -0.01616 0.00027 -0.38770 -0.37859 -0.62977 D39 2.97244 -0.01204 0.00016 -0.24457 -0.23769 2.73474 D40 3.08342 -0.00164 0.00011 -0.16865 -0.16403 2.91939 D41 0.02385 0.00249 -0.00001 -0.02551 -0.02313 0.00072 D42 1.18438 0.00130 0.00016 -0.15649 -0.15946 1.02492 D43 -1.87519 0.00542 0.00004 -0.01336 -0.01857 -1.89375 D44 1.19607 -0.00147 -0.00024 0.06002 0.06496 1.26104 D45 -1.00552 0.00207 -0.00026 0.14750 0.14079 -0.86472 D46 -3.08340 0.00111 -0.00018 0.08110 0.08418 -2.99922 D47 -0.06142 0.00164 0.00025 -0.12496 -0.12501 -0.18644 D48 -3.11412 0.00121 -0.00007 -0.45340 -0.45363 2.71543 Item Value Threshold Converged? Maximum Force 0.142548 0.000450 NO RMS Force 0.015607 0.000300 NO Maximum Displacement 0.706753 0.001800 NO RMS Displacement 0.133943 0.001200 NO Predicted change in Energy=-5.781700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.531833 -1.759082 0.055288 2 6 0 -3.083356 -1.716552 -0.172267 3 6 0 -2.266596 -0.491025 -0.034968 4 6 0 -3.018088 0.789078 -0.030289 5 6 0 -4.496144 0.642621 -0.292224 6 6 0 -5.235963 -0.543852 0.137612 7 1 0 -0.376392 -1.474682 -0.055466 8 1 0 -5.028204 -2.725868 0.193787 9 1 0 -2.532092 -2.659505 -0.198415 10 6 0 -0.919403 -0.545098 -0.030044 11 6 0 -2.445700 1.984259 0.097133 12 1 0 -5.047208 1.570980 -0.450961 13 1 0 -6.308308 -0.493819 0.292225 14 1 0 -3.010619 2.899517 0.059901 15 1 0 -1.389015 2.109751 0.250487 16 1 0 -0.309668 0.343695 0.023551 17 16 0 -3.451589 -1.164711 -2.044955 18 8 0 -4.121369 0.287566 -1.806425 19 8 0 -3.588739 -1.738573 -3.338451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466859 0.000000 3 C 2.597578 1.479143 0.000000 4 C 2.965109 2.510498 1.484394 0.000000 5 C 2.426976 2.752464 2.514402 1.508215 0.000000 6 C 1.406897 2.470823 2.974847 2.593041 1.462808 7 H 4.166634 2.720257 2.130932 3.479052 4.638037 8 H 1.095555 2.221519 3.559962 4.055320 3.444707 9 H 2.207735 1.092583 2.190778 3.486716 3.843220 10 C 3.811915 2.464797 1.348287 2.486867 3.777896 11 C 4.285593 3.764994 2.485268 1.331286 2.481112 12 H 3.407523 3.839564 3.486648 2.214873 1.091201 13 H 2.193830 3.480106 4.054935 3.546179 2.217434 14 H 4.900680 4.622476 3.472513 2.112379 2.724768 15 H 4.988314 4.205961 2.759651 2.115866 3.478686 16 H 4.716923 3.460680 2.128321 2.745324 4.208997 17 S 2.435410 1.986727 2.428602 2.839735 2.725731 18 O 2.797002 2.786473 2.680382 2.150210 1.599789 19 O 3.522402 3.206341 3.770602 4.202214 3.971520 6 7 8 9 10 6 C 0.000000 7 H 4.951681 0.000000 8 H 2.192604 4.823582 0.000000 9 H 3.449611 2.463997 2.527607 0.000000 10 C 4.319815 1.076863 4.657049 2.664551 0.000000 11 C 3.765442 4.033558 5.372519 4.653961 2.956924 12 H 2.203307 5.590080 4.344993 4.928143 4.657653 13 H 1.084588 6.022508 2.574956 4.380722 5.398776 14 H 4.100608 5.107453 5.977753 5.585557 4.030713 15 H 4.674757 3.737269 6.052282 4.924830 2.710620 16 H 5.006908 1.821316 5.631676 3.742680 1.079167 17 S 2.886703 3.675729 3.151966 2.547468 3.294806 18 O 2.390158 4.494021 3.728803 3.714394 3.755189 19 O 4.027868 4.600740 3.939989 3.438670 4.415348 11 12 13 14 15 11 C 0.000000 12 H 2.690548 0.000000 13 H 4.593329 2.531027 0.000000 14 H 1.076206 2.484690 4.737453 0.000000 15 H 1.075103 3.763599 5.565946 1.813740 0.000000 16 H 2.694345 4.916876 6.062780 3.718694 2.082173 17 S 3.939082 3.545536 3.751446 4.598133 4.499485 18 O 3.051257 2.083653 3.130111 3.396944 3.875178 19 O 5.193193 4.627945 4.703964 5.778832 5.703408 16 17 18 19 16 H 0.000000 17 S 4.052859 0.000000 18 O 4.228596 1.616976 0.000000 19 O 5.137237 1.421711 2.595388 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818131 0.817811 1.587843 2 6 0 -0.315158 -0.534113 1.321395 3 6 0 0.941994 -0.813541 0.593829 4 6 0 1.494176 0.313730 -0.198496 5 6 0 0.613214 1.537358 -0.235264 6 6 0 -0.243055 1.898471 0.894431 7 1 0 1.061593 -2.872433 1.130051 8 1 0 -1.598595 0.964237 2.342611 9 1 0 -0.736569 -1.367917 1.887894 10 6 0 1.476999 -2.050934 0.571293 11 6 0 2.621682 0.242593 -0.902762 12 1 0 0.913348 2.320992 -0.932800 13 1 0 -0.568587 2.924356 1.028301 14 1 0 2.980364 1.063723 -1.498842 15 1 0 3.245122 -0.633194 -0.915723 16 1 0 2.368345 -2.280500 0.007907 17 16 0 -1.226209 -0.463416 -0.442712 18 8 0 -0.381978 0.706623 -1.172706 19 8 0 -2.452522 -0.853231 -1.047247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4789723 1.0555374 0.9354340 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 351.7858916528 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996309 -0.077559 -0.021231 -0.030035 Ang= -9.85 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) = 0.437296011285E-01 A.U. after 19 cycles NFock= 18 Conv=0.70D-08 -V/T= 1.0013 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 -0.000989597 0.035897717 0.033716187 2 6 -0.035632067 -0.008738626 -0.014554816 3 6 0.008274795 -0.003068194 0.015087031 4 6 -0.000723081 -0.002983079 0.026417869 5 6 0.009581167 -0.010126110 -0.035234018 6 6 0.024523705 -0.035187238 -0.008826629 7 1 0.002366790 0.000521833 0.000457319 8 1 0.003636769 0.005837769 -0.000037576 9 1 -0.001661621 -0.000777334 0.007569950 10 6 -0.009527804 -0.000124849 0.001928251 11 6 -0.000412038 0.004825720 0.003037958 12 1 -0.003824518 0.003672204 0.005796758 13 1 0.004707286 0.000312857 0.001870495 14 1 0.000750630 0.003754478 0.000782792 15 1 0.003073647 0.002958475 -0.000532545 16 1 0.002390096 -0.001268591 -0.000314688 17 16 0.025981025 0.023147634 -0.061674147 18 8 -0.023489653 -0.007637792 0.010937596 19 8 -0.009025533 -0.011016875 0.013572211 ------------------------------------------------------------------- Cartesian Forces: Max 0.061674147 RMS 0.016141655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044853988 RMS 0.008918139 Search for a local minimum. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.68D-02 DEPred=-5.78D-02 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 2.4000D+00 3.4910D+00 Trust test= 8.10D-01 RLast= 1.16D+00 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01654 -0.00003 0.00068 0.00205 0.01309 Eigenvalues --- 0.01333 0.01491 0.01551 0.01831 0.01901 Eigenvalues --- 0.02337 0.02407 0.02776 0.03932 0.04257 Eigenvalues --- 0.04725 0.04883 0.06519 0.07162 0.08150 Eigenvalues --- 0.08329 0.09320 0.10684 0.11414 0.11512 Eigenvalues --- 0.12162 0.12178 0.12675 0.14430 0.15308 Eigenvalues --- 0.16593 0.19530 0.20015 0.25634 0.25969 Eigenvalues --- 0.26484 0.26974 0.27141 0.27616 0.27755 Eigenvalues --- 0.28400 0.29730 0.35736 0.37805 0.43976 Eigenvalues --- 0.51216 0.54743 0.62204 0.64842 0.68993 Eigenvalues --- 0.85162 RFO step: Lambda=-6.27838983D-02 EMin=-1.65369286D-02 Quartic linear search produced a step of 0.40914. Iteration 1 RMS(Cart)= 0.10769357 RMS(Int)= 0.02534955 Iteration 2 RMS(Cart)= 0.02981595 RMS(Int)= 0.00897115 Iteration 3 RMS(Cart)= 0.00090865 RMS(Int)= 0.00893376 Iteration 4 RMS(Cart)= 0.00000715 RMS(Int)= 0.00893376 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00893376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77196 -0.02256 0.01801 -0.24287 -0.22677 2.54519 R2 2.65865 -0.04485 0.03175 -0.17327 -0.14653 2.51212 R3 2.07030 -0.00680 0.00474 -0.02967 -0.02494 2.04536 R4 2.79517 0.00417 -0.00140 -0.03870 -0.03632 2.75886 R5 2.06468 -0.00035 -0.00231 -0.02613 -0.02844 2.03624 R6 3.75437 0.03345 -0.00454 0.29309 0.28396 4.03833 R7 2.80510 -0.00013 0.00544 -0.01793 -0.00519 2.79990 R8 2.54789 -0.00472 0.00171 0.00761 0.00932 2.55721 R9 2.85011 0.00433 0.01459 -0.01433 0.00315 2.85327 R10 2.51577 0.01214 -0.01168 0.04902 0.03735 2.55311 R11 2.76431 -0.00336 0.01361 -0.04703 -0.03640 2.72791 R12 2.06207 0.00421 -0.00040 0.01463 0.01423 2.07630 R13 3.02316 0.00095 -0.12835 0.03283 -0.09271 2.93045 R14 2.04958 -0.00437 -0.00055 -0.00540 -0.00596 2.04362 R15 2.03498 0.00073 -0.00145 0.00958 0.00813 2.04310 R16 2.03933 0.00029 -0.00066 0.00376 0.00311 2.04244 R17 2.03373 0.00277 -0.00196 0.01754 0.01558 2.04932 R18 2.03165 0.00329 -0.00302 0.02180 0.01879 2.05044 R19 3.05564 0.00300 -0.06492 -0.05119 -0.11721 2.93843 R20 2.68664 -0.00703 0.10067 0.16339 0.26406 2.95070 A1 2.06945 0.00443 0.00033 0.01482 -0.00375 2.06571 A2 2.08587 -0.00270 -0.00102 -0.01869 -0.02460 2.06126 A3 2.12714 -0.00159 0.00049 0.01373 0.00862 2.13577 A4 2.15902 -0.00331 -0.01513 -0.04019 -0.07951 2.07952 A5 2.06794 0.00133 0.00490 0.00000 -0.01543 2.05251 A6 1.54205 0.00415 -0.00754 0.24813 0.24055 1.78260 A7 2.02493 -0.00198 0.00359 -0.02784 -0.02869 1.99624 A8 1.53049 0.01142 0.00983 0.02044 0.03656 1.56705 A9 1.88671 -0.00166 0.02572 -0.03079 -0.00425 1.88246 A10 2.02112 -0.00094 0.00285 0.01289 0.00060 2.02172 A11 2.11630 -0.00081 -0.00015 0.00042 0.00799 2.12429 A12 2.14174 0.00183 -0.00407 -0.01139 -0.00838 2.13336 A13 1.99528 -0.00947 -0.00099 -0.05443 -0.06927 1.92601 A14 2.16138 0.00663 -0.00178 0.02777 0.03317 2.19455 A15 2.12369 0.00273 0.00192 0.02268 0.02906 2.15275 A16 2.12160 -0.00913 -0.03089 -0.08608 -0.13455 1.98705 A17 2.02368 0.00252 0.00315 0.07436 0.06856 2.09223 A18 1.52713 0.02077 0.02654 0.17910 0.20150 1.72863 A19 2.06848 0.00162 0.00538 -0.03572 -0.03670 2.03177 A20 1.78912 -0.00595 0.08996 -0.12767 -0.01949 1.76962 A21 1.74105 -0.00187 -0.04901 0.08402 0.02621 1.76727 A22 2.01560 0.00980 -0.01663 0.07559 0.04611 2.06171 A23 2.14483 -0.00471 0.00342 0.00139 0.00742 2.15225 A24 2.09962 -0.00458 0.00500 -0.06153 -0.05134 2.04828 A25 2.13931 0.00131 0.00496 0.03528 0.04022 2.17953 A26 2.13140 0.00210 0.00351 0.03856 0.04204 2.17344 A27 2.01221 -0.00340 -0.00857 -0.07371 -0.08230 1.92991 A28 2.13472 0.00194 0.00358 0.03772 0.04127 2.17598 A29 2.14246 0.00162 0.00732 0.01796 0.02526 2.16772 A30 2.00599 -0.00356 -0.01090 -0.05559 -0.06652 1.93948 A31 1.75910 -0.01343 0.03869 -0.18588 -0.16577 1.59334 A32 2.04517 0.01784 0.06330 0.16273 0.23532 2.28049 A33 2.02194 0.00414 -0.01005 0.19470 0.16369 2.18563 A34 3.80427 0.00441 0.10199 -0.02315 0.06955 3.87382 A35 3.38131 0.02525 0.13445 0.15814 0.28661 3.66792 D1 0.23751 0.01648 0.02730 0.36136 0.38390 0.62141 D2 3.10199 -0.00096 -0.00652 0.06232 0.06008 -3.12112 D3 -1.26560 -0.00030 0.01946 0.16741 0.20042 -1.06518 D4 -2.86396 0.01284 0.05331 0.08782 0.13312 -2.73084 D5 0.00052 -0.00460 0.01949 -0.21122 -0.19071 -0.19019 D6 1.91612 -0.00394 0.04547 -0.10613 -0.05036 1.86576 D7 0.21632 -0.00338 0.07456 -0.23046 -0.16125 0.05507 D8 3.12859 -0.00134 0.01530 -0.16262 -0.15651 2.97208 D9 -2.96639 0.00032 0.04793 0.04909 0.10003 -2.86636 D10 -0.05412 0.00237 -0.01133 0.11693 0.10477 0.05065 D11 -0.29369 -0.01116 -0.05418 -0.21374 -0.25908 -0.55277 D12 2.94178 -0.01211 -0.03170 -0.23538 -0.26111 2.68067 D13 3.11879 0.00541 -0.02131 0.07447 0.05253 -3.11186 D14 0.07108 0.00445 0.00117 0.05283 0.05050 0.12158 D15 1.21559 0.00178 -0.05509 0.10219 0.04338 1.25897 D16 -1.83212 0.00082 -0.03261 0.08055 0.04135 -1.79078 D17 1.15068 -0.00935 0.02124 -0.28425 -0.24508 0.90560 D18 -1.01056 -0.00504 0.03643 -0.22587 -0.17523 -1.18578 D19 -3.04668 -0.00670 0.02755 -0.19978 -0.15706 3.07944 D20 -0.09146 -0.00304 -0.02083 -0.02377 -0.04939 -0.14085 D21 3.12998 -0.00162 -0.00529 0.03139 0.01791 -3.13529 D22 2.95475 -0.00223 -0.04357 -0.00105 -0.04637 2.90837 D23 -0.10700 -0.00081 -0.02803 0.05411 0.02093 -0.08607 D24 -0.07622 0.00010 -0.01801 0.01483 -0.00215 -0.07836 D25 3.09140 0.00017 -0.01022 0.00990 0.00072 3.09212 D26 -3.11733 -0.00076 0.00588 -0.00971 -0.00488 -3.12221 D27 0.05028 -0.00069 0.01367 -0.01464 -0.00201 0.04827 D28 0.55960 0.00844 0.12721 0.07929 0.19282 0.75242 D29 -2.97974 -0.00465 0.04189 -0.05640 -0.02775 -3.00749 D30 -1.24080 0.00347 0.00020 0.12701 0.12920 -1.11160 D31 -2.65993 0.00727 0.11195 0.02582 0.12780 -2.53212 D32 0.08392 -0.00582 0.02662 -0.10988 -0.09277 -0.00885 D33 1.82286 0.00230 -0.01507 0.07353 0.06418 1.88704 D34 3.10017 -0.00058 -0.00829 -0.01858 -0.02720 3.07297 D35 -0.04806 -0.00009 -0.01404 -0.00257 -0.01694 -0.06500 D36 0.04409 0.00145 0.00843 0.04382 0.05259 0.09668 D37 -3.10414 0.00194 0.00268 0.05984 0.06285 -3.04129 D38 -0.62977 -0.01028 -0.15490 0.02311 -0.12916 -0.75893 D39 2.73474 -0.01218 -0.09725 -0.05114 -0.14098 2.59376 D40 2.91939 0.00303 -0.06711 0.13855 0.05912 2.97851 D41 0.00072 0.00113 -0.00946 0.06431 0.04730 0.04802 D42 1.02492 0.00847 -0.06524 0.13427 0.05452 1.07943 D43 -1.89375 0.00657 -0.00760 0.06003 0.04269 -1.85106 D44 1.26104 -0.00412 0.02658 -0.26759 -0.26196 0.99908 D45 -0.86472 0.00092 0.05760 -0.21001 -0.17344 -1.03817 D46 -2.99922 0.00191 0.03444 -0.15873 -0.13655 -3.13576 D47 -0.18644 0.01129 -0.05115 0.36831 0.30520 0.11876 D48 2.71543 -0.01395 -0.18560 0.21017 0.01859 2.73402 Item Value Threshold Converged? Maximum Force 0.044854 0.000450 NO RMS Force 0.008918 0.000300 NO Maximum Displacement 0.493065 0.001800 NO RMS Displacement 0.134285 0.001200 NO Predicted change in Energy=-7.228358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.428548 -1.671834 0.199907 2 6 0 -3.166460 -1.669585 -0.270358 3 6 0 -2.326958 -0.496011 -0.048234 4 6 0 -3.034645 0.804917 -0.003081 5 6 0 -4.480991 0.629950 -0.399590 6 6 0 -5.110070 -0.530568 0.184607 7 1 0 -0.417277 -1.509150 -0.045575 8 1 0 -4.902560 -2.627426 0.383368 9 1 0 -2.631963 -2.605207 -0.270157 10 6 0 -0.977629 -0.585722 0.001357 11 6 0 -2.456497 2.011701 0.183337 12 1 0 -5.119921 1.512318 -0.542445 13 1 0 -6.168552 -0.467949 0.397209 14 1 0 -2.982955 2.959309 0.153074 15 1 0 -1.399535 2.157701 0.380408 16 1 0 -0.311522 0.257222 0.119263 17 16 0 -3.445794 -1.074920 -2.303850 18 8 0 -4.277433 0.163258 -1.864351 19 8 0 -3.520977 -1.943300 -3.599370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346856 0.000000 3 C 2.420912 1.459924 0.000000 4 C 2.849292 2.492382 1.481646 0.000000 5 C 2.379151 2.651896 2.455829 1.509883 0.000000 6 C 1.329359 2.298255 2.793049 2.475103 1.443547 7 H 4.022067 2.763019 2.161791 3.493899 4.605958 8 H 1.082359 2.087789 3.370896 3.926758 3.376573 9 H 2.078427 1.077532 2.142659 3.444187 3.728525 10 C 3.623245 2.457553 1.353217 2.482984 3.729901 11 C 4.178240 3.776474 2.521711 1.351050 2.519447 12 H 3.341842 3.743601 3.475381 2.267092 1.098732 13 H 2.125061 3.301838 3.867435 3.406141 2.165210 14 H 4.851744 4.651842 3.522797 2.160663 2.824086 15 H 4.885984 4.265399 2.843595 2.156542 3.526724 16 H 4.547270 3.466274 2.158100 2.780348 4.218128 17 S 2.755160 2.136994 2.583551 2.999394 2.757611 18 O 2.766145 2.671027 2.745409 2.328212 1.550730 19 O 3.915595 3.359006 4.016329 4.552198 4.216851 6 7 8 9 10 6 C 0.000000 7 H 4.799262 0.000000 8 H 2.116455 4.642446 0.000000 9 H 3.263733 2.481253 2.362879 0.000000 10 C 4.136870 1.081165 4.440672 2.624664 0.000000 11 C 3.674858 4.075195 5.248309 4.642444 2.994458 12 H 2.168429 5.611685 4.247571 4.818515 4.675048 13 H 1.081437 5.861513 2.503252 4.185775 5.207327 14 H 4.087157 5.156482 5.911813 5.591616 4.075733 15 H 4.586196 3.819960 5.930315 4.962601 2.801438 16 H 4.863224 1.777196 5.428497 3.705347 1.080812 17 S 3.042786 3.802668 3.428350 2.672079 3.412497 18 O 2.317953 4.583198 3.637436 3.593525 3.864006 19 O 4.340451 4.738238 4.270715 3.508864 4.612686 11 12 13 14 15 11 C 0.000000 12 H 2.805346 0.000000 13 H 4.469202 2.429823 0.000000 14 H 1.084452 2.672855 4.685481 0.000000 15 H 1.085044 3.887087 5.444065 1.789267 0.000000 16 H 2.771863 5.013364 5.908293 3.799865 2.205400 17 S 4.085589 3.549513 3.882981 4.746125 4.673569 18 O 3.305386 2.068135 3.014864 3.682877 4.159212 19 O 5.575304 4.882899 5.015870 6.197247 6.095683 16 17 18 19 16 H 0.000000 17 S 4.179682 0.000000 18 O 4.435314 1.554949 0.000000 19 O 5.382484 1.561444 2.831978 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271669 0.941188 1.689544 2 6 0 -0.231971 -0.353321 1.319826 3 6 0 0.917016 -0.841789 0.563118 4 6 0 1.559264 0.140353 -0.341419 5 6 0 0.734500 1.402849 -0.416364 6 6 0 0.234343 1.850026 0.861800 7 1 0 0.848035 -2.895128 1.235711 8 1 0 -0.883743 1.209723 2.540870 9 1 0 -0.662858 -1.077686 1.991173 10 6 0 1.297328 -2.139754 0.606058 11 6 0 2.625862 -0.098142 -1.135664 12 1 0 0.998481 2.186937 -1.139367 13 1 0 0.111406 2.915227 1.002298 14 1 0 3.045148 0.615474 -1.836369 15 1 0 3.173576 -1.034571 -1.156417 16 1 0 2.111536 -2.558887 0.031995 17 16 0 -1.397761 -0.344972 -0.471154 18 8 0 -0.549264 0.817503 -1.059856 19 8 0 -2.896418 -0.723752 -0.691748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4947239 0.9679614 0.8779932 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2067167444 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996259 0.021988 -0.057186 0.060944 Ang= 9.92 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) = 0.386591828865E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0011 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 -0.062440793 -0.039348283 0.022519960 2 6 0.080950264 -0.017524569 -0.044633557 3 6 0.040066673 0.015489184 0.004787449 4 6 0.008940130 0.025206216 -0.001074316 5 6 0.006256441 0.005546177 -0.012424216 6 6 -0.048997544 0.030702875 0.008554433 7 1 -0.003465142 -0.000314113 -0.000433345 8 1 -0.006417306 -0.006904846 0.008677172 9 1 0.008448588 -0.012252787 -0.001801817 10 6 -0.008147913 0.000688916 0.002108822 11 6 -0.008279166 -0.014621950 -0.000472159 12 1 0.003774527 0.004293228 0.001395962 13 1 -0.003532422 0.000301537 0.005003989 14 1 -0.001553936 -0.004056218 -0.000209724 15 1 -0.002239475 -0.003054675 0.000823434 16 1 -0.002787954 0.000806865 0.000217059 17 16 0.014494453 -0.045504890 -0.081559146 18 8 -0.010925204 0.013538887 -0.006771518 19 8 -0.004144221 0.047008448 0.095291518 ------------------------------------------------------------------- Cartesian Forces: Max 0.095291518 RMS 0.027302828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105006436 RMS 0.016895228 Search for a local minimum. Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.07D-03 DEPred=-7.23D-02 R= 7.01D-02 Trust test= 7.01D-02 RLast= 1.24D+00 DXMaxT set to 1.20D+00 ITU= -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10393 -0.00004 0.00095 0.00207 0.01297 Eigenvalues --- 0.01355 0.01489 0.01548 0.01820 0.01922 Eigenvalues --- 0.02338 0.02461 0.02766 0.03978 0.04516 Eigenvalues --- 0.04726 0.04916 0.06267 0.06636 0.08315 Eigenvalues --- 0.08365 0.10039 0.10710 0.11052 0.11414 Eigenvalues --- 0.11892 0.12092 0.12288 0.14120 0.14933 Eigenvalues --- 0.16588 0.17803 0.22683 0.25584 0.25945 Eigenvalues --- 0.26476 0.26974 0.27120 0.27619 0.27749 Eigenvalues --- 0.28316 0.29563 0.36367 0.37271 0.44223 Eigenvalues --- 0.50781 0.55330 0.59758 0.61626 0.68459 Eigenvalues --- 0.86815 RFO step: Lambda=-1.08341643D-01 EMin=-1.03928112D-01 I= 1 Eig= -1.04D-01 Dot1= -1.20D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.20D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.30D-03. Quartic linear search produced a step of -0.45760. Iteration 1 RMS(Cart)= 0.08510926 RMS(Int)= 0.01425116 Iteration 2 RMS(Cart)= 0.01646379 RMS(Int)= 0.00289417 Iteration 3 RMS(Cart)= 0.00033395 RMS(Int)= 0.00288333 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00288333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 0.09687 0.10377 0.01769 0.12108 2.66627 R2 2.51212 0.04805 0.06705 -0.12144 -0.05571 2.45642 R3 2.04536 0.01038 0.01141 -0.01258 -0.00117 2.04419 R4 2.75886 0.02525 0.01662 0.00238 0.01865 2.77751 R5 2.03624 0.01483 0.01301 -0.00358 0.00944 2.04568 R6 4.03833 -0.00879 -0.12994 0.11039 -0.01880 4.01953 R7 2.79990 0.01279 0.00238 0.00563 0.00798 2.80788 R8 2.55721 -0.01437 -0.00426 -0.02689 -0.03116 2.52605 R9 2.85327 0.01136 -0.00144 0.02940 0.02814 2.88141 R10 2.55311 -0.02456 -0.01709 0.01448 -0.00261 2.55051 R11 2.72791 0.02770 0.01666 0.02506 0.04100 2.76891 R12 2.07630 0.00107 -0.00651 0.02078 0.01427 2.09057 R13 2.93045 0.00603 0.04242 -0.06355 -0.02120 2.90925 R14 2.04362 0.00446 0.00273 -0.00844 -0.00572 2.03790 R15 2.04310 -0.00151 -0.00372 0.00182 -0.00190 2.04120 R16 2.04244 -0.00107 -0.00142 0.00035 -0.00107 2.04137 R17 2.04932 -0.00278 -0.00713 0.00826 0.00113 2.05045 R18 2.05044 -0.00244 -0.00860 0.01034 0.00174 2.05218 R19 2.93843 0.01712 0.05364 0.06251 0.11743 3.05586 R20 2.95070 -0.10501 -0.12083 -0.01860 -0.13943 2.81127 A1 2.06571 -0.01216 0.00171 0.00688 0.00546 2.07116 A2 2.06126 0.01079 0.01126 0.00011 0.00451 2.06578 A3 2.13577 0.00175 -0.00395 0.02046 0.00957 2.14534 A4 2.07952 -0.00451 0.03638 -0.01509 0.03228 2.11180 A5 2.05251 0.00283 0.00706 0.00760 0.01813 2.07065 A6 1.78260 -0.00813 -0.11008 -0.08539 -0.20050 1.58210 A7 1.99624 0.00318 0.01313 -0.01014 0.00559 2.00183 A8 1.56705 -0.00114 -0.01673 0.09375 0.07363 1.64068 A9 1.88246 0.00639 0.00194 0.02739 0.03068 1.91314 A10 2.02172 -0.00279 -0.00027 0.00046 0.00208 2.02380 A11 2.12429 0.00166 -0.00366 -0.00391 -0.00841 2.11588 A12 2.13336 0.00094 0.00383 0.00235 0.00489 2.13825 A13 1.92601 0.01579 0.03170 -0.02431 0.00853 1.93454 A14 2.19455 -0.00708 -0.01518 0.02380 0.00782 2.20237 A15 2.15275 -0.00886 -0.01330 0.00205 -0.01168 2.14107 A16 1.98705 0.00859 0.06157 -0.05116 0.01631 2.00335 A17 2.09223 -0.00406 -0.03137 -0.01483 -0.04103 2.05120 A18 1.72863 -0.00422 -0.09221 0.07791 -0.02029 1.70835 A19 2.03177 -0.00716 0.01680 0.01866 0.03655 2.06833 A20 1.76962 0.00689 0.00892 0.06237 0.06639 1.83601 A21 1.76727 0.00206 -0.01200 -0.05935 -0.06581 1.70146 A22 2.06171 -0.00677 -0.02110 0.01547 -0.00370 2.05800 A23 2.15225 0.00273 -0.00339 -0.01039 -0.01488 2.13737 A24 2.04828 0.00452 0.02349 -0.00949 0.01286 2.06114 A25 2.17953 -0.00246 -0.01841 0.00308 -0.01533 2.16420 A26 2.17344 -0.00153 -0.01924 0.00675 -0.01249 2.16095 A27 1.92991 0.00398 0.03766 -0.00991 0.02774 1.95766 A28 2.17598 -0.00272 -0.01888 0.00576 -0.01312 2.16286 A29 2.16772 -0.00136 -0.01156 0.00451 -0.00705 2.16067 A30 1.93948 0.00409 0.03044 -0.01027 0.02017 1.95965 A31 1.59334 0.01807 0.07586 0.00564 0.07679 1.67013 A32 2.28049 -0.00546 -0.10768 0.07565 -0.02968 2.25081 A33 2.18563 -0.00726 -0.07491 -0.03930 -0.12309 2.06254 A34 3.87382 0.01261 -0.03183 0.08129 0.04711 3.92093 A35 3.66792 0.01615 -0.13115 0.08810 -0.03971 3.62821 D1 0.62141 -0.00319 -0.17567 -0.02980 -0.20405 0.41735 D2 -3.12112 0.00052 -0.02749 -0.06383 -0.09070 3.07137 D3 -1.06518 0.00419 -0.09171 -0.08601 -0.17664 -1.24181 D4 -2.73084 -0.00105 -0.06091 0.11214 0.05104 -2.67980 D5 -0.19019 0.00266 0.08727 0.07811 0.16440 -0.02579 D6 1.86576 0.00633 0.02305 0.05593 0.07846 1.94422 D7 0.05507 0.00065 0.07379 0.10335 0.17796 0.23303 D8 2.97208 0.00368 0.07162 0.07903 0.15155 3.12363 D9 -2.86636 -0.00263 -0.04577 -0.04231 -0.08879 -2.95515 D10 0.05065 0.00040 -0.04794 -0.06663 -0.11520 -0.06454 D11 -0.55277 0.00008 0.11856 -0.01027 0.10465 -0.44812 D12 2.68067 0.00227 0.11949 0.00278 0.12018 2.80085 D13 -3.11186 -0.00351 -0.02404 0.01679 -0.00821 -3.12007 D14 0.12158 -0.00132 -0.02311 0.02984 0.00732 0.12890 D15 1.25897 -0.01055 -0.01985 -0.05695 -0.08099 1.17798 D16 -1.79078 -0.00836 -0.01892 -0.04390 -0.06546 -1.85624 D17 0.90560 0.00164 0.11215 0.10379 0.21515 1.12075 D18 -1.18578 0.00753 0.08018 0.10645 0.19230 -0.99349 D19 3.07944 0.00361 0.07187 0.07977 0.15064 -3.05310 D20 -0.14085 0.00162 0.02260 -0.01101 0.01089 -0.12996 D21 -3.13529 0.00321 -0.00820 -0.02192 -0.02851 3.11939 D22 2.90837 -0.00054 0.02122 -0.02450 -0.00562 2.90275 D23 -0.08607 0.00105 -0.00958 -0.03541 -0.04502 -0.13109 D24 -0.07836 -0.00108 0.00098 -0.01497 -0.01474 -0.09311 D25 3.09212 -0.00101 -0.00033 -0.01057 -0.01165 3.08047 D26 -3.12221 0.00144 0.00223 -0.00096 0.00203 -3.12018 D27 0.04827 0.00152 0.00092 0.00345 0.00512 0.05339 D28 0.75242 0.01136 -0.08824 0.05757 -0.02561 0.72681 D29 -3.00749 0.00488 0.01270 -0.01185 0.00711 -3.00038 D30 -1.11160 0.00312 -0.05912 -0.03753 -0.09570 -1.20730 D31 -2.53212 0.00992 -0.05848 0.07044 0.01404 -2.51808 D32 -0.00885 0.00344 0.04245 0.00102 0.04676 0.03792 D33 1.88704 0.00168 -0.02937 -0.02466 -0.05605 1.83099 D34 3.07297 0.00036 0.01245 0.00193 0.01366 3.08663 D35 -0.06500 -0.00111 0.00775 0.00082 0.00785 -0.05715 D36 0.09668 0.00020 -0.02406 -0.00862 -0.03196 0.06472 D37 -3.04129 -0.00127 -0.02876 -0.00973 -0.03777 -3.07906 D38 -0.75893 -0.00038 0.05910 -0.12487 -0.06648 -0.82541 D39 2.59376 -0.00311 0.06451 -0.10165 -0.03775 2.55602 D40 2.97851 0.00496 -0.02705 -0.04664 -0.07065 2.90786 D41 0.04802 0.00224 -0.02164 -0.02341 -0.04191 0.00610 D42 1.07943 0.00117 -0.02495 -0.02074 -0.04827 1.03117 D43 -1.85106 -0.00155 -0.01954 0.00249 -0.01953 -1.87059 D44 0.99908 -0.00346 0.11987 0.12810 0.25028 1.24936 D45 -1.03817 -0.01319 0.07937 0.14096 0.22049 -0.81768 D46 -3.13576 -0.00858 0.06248 0.11988 0.18338 -2.95238 D47 0.11876 -0.00484 -0.13966 -0.14820 -0.28117 -0.16241 D48 2.73402 -0.02098 -0.00851 -0.23630 -0.24146 2.49256 Item Value Threshold Converged? Maximum Force 0.105006 0.000450 NO RMS Force 0.016895 0.000300 NO Maximum Displacement 0.615993 0.001800 NO RMS Displacement 0.097432 0.001200 NO Predicted change in Energy=-4.849708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.463171 -1.695673 0.059447 2 6 0 -3.091178 -1.678689 -0.269294 3 6 0 -2.270418 -0.482958 -0.030812 4 6 0 -2.998551 0.812112 -0.010302 5 6 0 -4.452244 0.623840 -0.430153 6 6 0 -5.102753 -0.565929 0.125027 7 1 0 -0.382879 -1.485233 0.001147 8 1 0 -4.925379 -2.646935 0.286658 9 1 0 -2.543643 -2.612482 -0.259276 10 6 0 -0.937385 -0.558827 0.033330 11 6 0 -2.456409 2.027638 0.213725 12 1 0 -5.061237 1.534088 -0.586483 13 1 0 -6.154841 -0.508888 0.354872 14 1 0 -3.015070 2.956876 0.171946 15 1 0 -1.410427 2.186736 0.458532 16 1 0 -0.291470 0.298864 0.152050 17 16 0 -3.553727 -1.143656 -2.275314 18 8 0 -4.202560 0.292489 -1.912702 19 8 0 -3.846946 -2.038674 -3.426879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410930 0.000000 3 C 2.507387 1.469793 0.000000 4 C 2.904988 2.505942 1.485868 0.000000 5 C 2.370647 2.679555 2.478879 1.524776 0.000000 6 C 1.299880 2.332415 2.837832 2.518923 1.465243 7 H 4.086131 2.728635 2.137377 3.481331 4.603688 8 H 1.081740 2.147295 3.439826 3.970624 3.381663 9 H 2.150979 1.082527 2.159101 3.463635 3.761082 10 C 3.704627 2.446323 1.336729 2.475839 3.737345 11 C 4.232486 3.791187 2.529325 1.349671 2.523605 12 H 3.347576 3.782020 3.487968 2.260068 1.106283 13 H 2.087458 3.338270 3.903609 3.441011 2.190474 14 H 4.873999 4.657140 3.525348 2.152558 2.805539 15 H 4.954958 4.277402 2.847158 2.152100 3.533419 16 H 4.624915 3.453492 2.135631 2.760085 4.213859 17 S 2.565720 2.127046 2.668556 3.043604 2.708504 18 O 2.812486 2.796695 2.806422 2.310578 1.539509 19 O 3.556944 3.266667 4.054499 4.529873 4.054101 6 7 8 9 10 6 C 0.000000 7 H 4.810164 0.000000 8 H 2.094797 4.697380 0.000000 9 H 3.299259 2.451002 2.443747 0.000000 10 C 4.166383 1.080158 4.508710 2.623582 0.000000 11 C 3.706426 4.084726 5.287037 4.664982 3.004959 12 H 2.217665 5.598986 4.273381 4.862035 4.665899 13 H 1.078411 5.864633 2.467280 4.224101 5.227593 14 H 4.095214 5.166231 5.921582 5.605885 4.086093 15 H 4.617538 3.840367 5.979030 4.983164 2.818276 16 H 4.888460 1.792799 5.492628 3.703701 1.080247 17 S 2.914599 3.918320 3.271846 2.691120 3.537952 18 O 2.387377 4.627427 3.741639 3.731578 3.895272 19 O 4.045005 4.904837 3.914506 3.472976 4.756946 11 12 13 14 15 11 C 0.000000 12 H 2.769306 0.000000 13 H 4.486902 2.501174 0.000000 14 H 1.085049 2.605061 4.680080 0.000000 15 H 1.085965 3.853105 5.457710 1.802811 0.000000 16 H 2.771178 4.982157 5.922222 3.805710 2.215865 17 S 4.178101 3.506429 3.753212 4.805580 4.812396 18 O 3.252919 2.009416 3.097660 3.585366 4.123946 19 O 5.632272 4.723026 4.687031 6.212816 6.235955 16 17 18 19 16 H 0.000000 17 S 4.314543 0.000000 18 O 4.422654 1.617091 0.000000 19 O 5.560056 1.487661 2.802411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569352 0.517047 1.722870 2 6 0 -0.214627 -0.734056 1.175481 3 6 0 1.035938 -0.903467 0.422035 4 6 0 1.574846 0.319643 -0.227105 5 6 0 0.586938 1.475325 -0.111432 6 6 0 -0.069750 1.593788 1.193047 7 1 0 1.190279 -3.019794 0.678396 8 1 0 -1.212924 0.533715 2.592179 9 1 0 -0.577739 -1.632914 1.657216 10 6 0 1.573542 -2.112832 0.234243 11 6 0 2.714859 0.404620 -0.944573 12 1 0 0.814049 2.400327 -0.674153 13 1 0 -0.311864 2.581496 1.551913 14 1 0 3.049706 1.307432 -1.444712 15 1 0 3.403117 -0.423502 -1.085416 16 1 0 2.459553 -2.291564 -0.357341 17 16 0 -1.379479 -0.332820 -0.558432 18 8 0 -0.494214 0.924473 -1.058934 19 8 0 -2.822896 -0.610784 -0.787387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5563354 0.9534001 0.8699428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0086071514 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993461 -0.103043 0.021980 -0.043979 Ang= -13.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206049676985E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0006 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 0.018087701 -0.065388535 0.026502218 2 6 0.015911902 -0.008673888 -0.038081564 3 6 0.003148937 0.008855458 0.000608779 4 6 -0.000684051 0.016923024 0.004983644 5 6 0.013772521 0.013445106 -0.021799694 6 6 -0.055318655 0.065342091 -0.003660945 7 1 -0.000563110 -0.000105167 -0.000329483 8 1 -0.003550116 -0.007957680 0.001892659 9 1 0.002350548 -0.006430219 0.000107496 10 6 0.009040092 -0.000429137 0.003468615 11 6 -0.007360136 -0.015566323 -0.000867829 12 1 0.001056738 0.000410807 0.009088964 13 1 -0.006060256 0.004136421 0.004362199 14 1 0.000064464 -0.003656079 0.000048794 15 1 -0.002924815 -0.001985862 -0.000450939 16 1 -0.000353774 0.000245602 0.000141248 17 16 0.022969757 -0.008924569 -0.052521935 18 8 -0.009340272 -0.014956501 0.009547389 19 8 -0.000247475 0.024715451 0.056960383 ------------------------------------------------------------------- Cartesian Forces: Max 0.065388535 RMS 0.020518453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077381210 RMS 0.011956310 Search for a local minimum. Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 ITU= 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00003 0.00099 0.00208 0.01290 0.01370 Eigenvalues --- 0.01487 0.01547 0.01824 0.01900 0.02344 Eigenvalues --- 0.02459 0.02578 0.03443 0.04599 0.04731 Eigenvalues --- 0.04972 0.05889 0.06659 0.07281 0.08327 Eigenvalues --- 0.08498 0.10153 0.10779 0.11423 0.11591 Eigenvalues --- 0.11846 0.12206 0.12405 0.14927 0.15034 Eigenvalues --- 0.16706 0.20460 0.25608 0.25937 0.26481 Eigenvalues --- 0.26974 0.27045 0.27613 0.27746 0.28072 Eigenvalues --- 0.29644 0.33419 0.37365 0.42705 0.48516 Eigenvalues --- 0.52587 0.56134 0.61165 0.68299 0.75016 Eigenvalues --- 1.35701 RFO step: Lambda=-5.45575335D-02 EMin=-3.21700457D-05 Quartic linear search produced a step of -0.08067. Iteration 1 RMS(Cart)= 0.08170637 RMS(Int)= 0.02455810 Iteration 2 RMS(Cart)= 0.02887386 RMS(Int)= 0.00240313 Iteration 3 RMS(Cart)= 0.00242872 RMS(Int)= 0.00134372 Iteration 4 RMS(Cart)= 0.00001321 RMS(Int)= 0.00134369 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66627 0.03181 -0.00977 0.02862 0.01953 2.68580 R2 2.45642 0.07738 0.00449 0.19380 0.19941 2.65583 R3 2.04419 0.00891 0.00009 0.01552 0.01562 2.05981 R4 2.77751 0.01249 -0.00150 0.01194 0.01083 2.78834 R5 2.04568 0.00674 -0.00076 0.01860 0.01784 2.06352 R6 4.01953 -0.00804 0.00152 -0.11576 -0.11473 3.90480 R7 2.80788 0.00723 -0.00064 0.01127 0.01070 2.81859 R8 2.52605 0.00827 0.00251 0.02312 0.02563 2.55169 R9 2.88141 -0.00300 -0.00227 0.00263 -0.00004 2.88137 R10 2.55051 -0.02342 0.00021 -0.04021 -0.04000 2.51051 R11 2.76891 0.00831 -0.00331 0.00304 0.00018 2.76909 R12 2.09057 -0.00153 -0.00115 -0.00246 -0.00361 2.08696 R13 2.90925 -0.00063 0.00171 -0.17485 -0.17342 2.73583 R14 2.03790 0.00706 0.00046 0.00602 0.00648 2.04438 R15 2.04120 -0.00019 0.00015 -0.00499 -0.00484 2.03637 R16 2.04137 0.00000 0.00009 -0.00403 -0.00394 2.03743 R17 2.05045 -0.00317 -0.00009 -0.01116 -0.01125 2.03919 R18 2.05218 -0.00321 -0.00014 -0.01322 -0.01337 2.03881 R19 3.05586 0.00328 -0.00947 -0.01694 -0.02758 3.02828 R20 2.81127 -0.05891 0.01125 -0.13853 -0.12729 2.68399 A1 2.07116 -0.01004 -0.00044 -0.00873 -0.01137 2.05980 A2 2.06578 0.00479 -0.00036 0.01453 0.01595 2.08173 A3 2.14534 0.00545 -0.00077 -0.00469 -0.00368 2.14166 A4 2.11180 -0.00299 -0.00260 -0.04927 -0.05420 2.05760 A5 2.07065 -0.00190 -0.00146 0.00847 0.00802 2.07866 A6 1.58210 0.00486 0.01617 0.04314 0.05975 1.64185 A7 2.00183 0.00348 -0.00045 0.02168 0.02149 2.02333 A8 1.64068 -0.00649 -0.00594 -0.01115 -0.01533 1.62535 A9 1.91314 0.00404 -0.00248 0.00009 -0.00364 1.90950 A10 2.02380 0.00296 -0.00017 0.01154 0.00972 2.03351 A11 2.11588 -0.00081 0.00068 -0.00590 -0.00444 2.11143 A12 2.13825 -0.00231 -0.00039 -0.00609 -0.00562 2.13263 A13 1.93454 0.01063 -0.00069 0.00767 0.00440 1.93894 A14 2.20237 -0.00549 -0.00063 -0.00894 -0.00839 2.19398 A15 2.14107 -0.00539 0.00094 -0.00028 0.00197 2.14304 A16 2.00335 0.00463 -0.00132 -0.05717 -0.06501 1.93834 A17 2.05120 0.00113 0.00331 0.00447 0.00557 2.05677 A18 1.70835 -0.00535 0.00164 0.04853 0.05283 1.76118 A19 2.06833 -0.00930 -0.00295 -0.02217 -0.02651 2.04181 A20 1.83601 0.00251 -0.00536 0.09527 0.09243 1.92844 A21 1.70146 0.00884 0.00531 -0.01361 -0.00905 1.69241 A22 2.05800 -0.01024 0.00030 -0.05082 -0.05190 2.00610 A23 2.13737 0.00795 0.00120 0.01843 0.02062 2.15799 A24 2.06114 0.00271 -0.00104 0.02487 0.02412 2.08527 A25 2.16420 -0.00047 0.00124 -0.01089 -0.00966 2.15454 A26 2.16095 -0.00021 0.00101 -0.00748 -0.00647 2.15448 A27 1.95766 0.00068 -0.00224 0.01819 0.01595 1.97360 A28 2.16286 -0.00143 0.00106 -0.01191 -0.01087 2.15199 A29 2.16067 -0.00083 0.00057 0.00007 0.00061 2.16128 A30 1.95965 0.00226 -0.00163 0.01182 0.01017 1.96982 A31 1.67013 0.00755 -0.00619 0.05566 0.04965 1.71978 A32 2.25081 0.00024 0.00239 0.14311 0.14541 2.39622 A33 2.06254 0.00700 0.00993 -0.01063 -0.00021 2.06233 A34 3.92093 0.00779 -0.00380 0.19877 0.19506 4.11600 A35 3.62821 0.02271 0.00320 0.41699 0.42049 4.04870 D1 0.41735 0.00484 0.01646 0.07354 0.08787 0.50523 D2 3.07137 0.00253 0.00732 0.03575 0.04140 3.11277 D3 -1.24181 0.00967 0.01425 0.06368 0.07656 -1.16526 D4 -2.67980 -0.00017 -0.00412 0.04653 0.04150 -2.63830 D5 -0.02579 -0.00248 -0.01326 0.00874 -0.00498 -0.03076 D6 1.94422 0.00467 -0.00633 0.03668 0.03018 1.97440 D7 0.23303 -0.00549 -0.01436 0.02983 0.01565 0.24867 D8 3.12363 -0.00332 -0.01223 -0.00182 -0.01221 3.11143 D9 -2.95515 -0.00028 0.00716 0.05865 0.06424 -2.89091 D10 -0.06454 0.00189 0.00929 0.02700 0.03639 -0.02816 D11 -0.44812 -0.00613 -0.00844 -0.07104 -0.07962 -0.52774 D12 2.80085 -0.00434 -0.00969 -0.06614 -0.07578 2.72507 D13 -3.12007 -0.00258 0.00066 -0.03216 -0.03194 3.13118 D14 0.12890 -0.00079 -0.00059 -0.02726 -0.02810 0.10080 D15 1.17798 -0.00467 0.00653 -0.03236 -0.02536 1.15262 D16 -1.85624 -0.00289 0.00528 -0.02746 -0.02152 -1.87775 D17 1.12075 0.00082 -0.01736 -0.03341 -0.05389 1.06686 D18 -0.99349 0.00375 -0.01551 0.01285 -0.00379 -0.99728 D19 -3.05310 0.00172 -0.01215 -0.00599 -0.01963 -3.07273 D20 -0.12996 0.00027 -0.00088 -0.04062 -0.04088 -0.17084 D21 3.11939 0.00299 0.00230 -0.02485 -0.02205 3.09734 D22 2.90275 -0.00143 0.00045 -0.04555 -0.04468 2.85807 D23 -0.13109 0.00129 0.00363 -0.02979 -0.02585 -0.15694 D24 -0.09311 -0.00054 0.00119 -0.00408 -0.00305 -0.09616 D25 3.08047 -0.00066 0.00094 0.00289 0.00367 3.08414 D26 -3.12018 0.00102 -0.00016 0.00006 0.00006 -3.12012 D27 0.05339 0.00091 -0.00041 0.00703 0.00678 0.06017 D28 0.72681 0.01081 0.00207 0.15533 0.15692 0.88374 D29 -3.00038 0.00185 -0.00057 0.02508 0.02484 -2.97554 D30 -1.20730 0.00935 0.00772 0.03794 0.04648 -1.16082 D31 -2.51808 0.00814 -0.00113 0.13956 0.13798 -2.38010 D32 0.03792 -0.00081 -0.00377 0.00931 0.00589 0.04381 D33 1.83099 0.00669 0.00452 0.02217 0.02754 1.85853 D34 3.08663 -0.00077 -0.00110 -0.00380 -0.00492 3.08170 D35 -0.05715 -0.00137 -0.00063 -0.01810 -0.01875 -0.07590 D36 0.06472 0.00135 0.00258 0.01336 0.01596 0.08068 D37 -3.07906 0.00076 0.00305 -0.00094 0.00213 -3.07693 D38 -0.82541 -0.00012 0.00536 -0.13682 -0.12709 -0.95250 D39 2.55602 -0.00307 0.00305 -0.10625 -0.10058 2.45544 D40 2.90786 0.00516 0.00570 -0.01450 -0.00781 2.90005 D41 0.00610 0.00221 0.00338 0.01607 0.01870 0.02480 D42 1.03117 -0.00308 0.00389 -0.05013 -0.04421 0.98696 D43 -1.87059 -0.00603 0.00158 -0.01956 -0.01769 -1.88828 D44 1.24936 -0.01088 -0.02019 -0.04119 -0.05837 1.19098 D45 -0.81768 -0.01459 -0.01779 -0.02707 -0.04315 -0.86083 D46 -2.95238 -0.00887 -0.01479 -0.02865 -0.04224 -2.99462 D47 -0.16241 0.00300 0.02268 0.01563 0.03891 -0.12351 D48 2.49256 -0.01971 0.01948 -0.40136 -0.38159 2.11097 Item Value Threshold Converged? Maximum Force 0.077381 0.000450 NO RMS Force 0.011956 0.000300 NO Maximum Displacement 0.690627 0.001800 NO RMS Displacement 0.102830 0.001200 NO Predicted change in Energy=-4.517764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.431867 -1.710339 0.044172 2 6 0 -3.074321 -1.693073 -0.376259 3 6 0 -2.275434 -0.488271 -0.080611 4 6 0 -3.016216 0.805192 -0.027087 5 6 0 -4.445231 0.640461 -0.532710 6 6 0 -5.112010 -0.483483 0.130146 7 1 0 -0.372322 -1.471070 -0.053766 8 1 0 -4.903532 -2.663329 0.283864 9 1 0 -2.520924 -2.633255 -0.423156 10 6 0 -0.929079 -0.550120 0.001845 11 6 0 -2.489917 1.988413 0.269434 12 1 0 -5.044095 1.554337 -0.693417 13 1 0 -6.152238 -0.393407 0.413320 14 1 0 -3.051460 2.909557 0.244784 15 1 0 -1.464468 2.130626 0.573144 16 1 0 -0.303493 0.312781 0.164553 17 16 0 -3.522279 -1.063735 -2.292765 18 8 0 -4.208762 0.337722 -1.928556 19 8 0 -3.842635 -2.214306 -3.061414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421264 0.000000 3 C 2.481779 1.475526 0.000000 4 C 2.887394 2.523218 1.491533 0.000000 5 C 2.420585 2.710951 2.487257 1.524754 0.000000 6 C 1.405404 2.423165 2.844399 2.465311 1.465340 7 H 4.067769 2.730217 2.142066 3.488876 4.612650 8 H 1.090005 2.173286 3.430834 3.960971 3.433928 9 H 2.172987 1.091966 2.185991 3.496441 3.798970 10 C 3.690179 2.459953 1.350295 2.488744 3.750541 11 C 4.183621 3.783093 2.510478 1.328506 2.506724 12 H 3.402495 3.811335 3.494748 2.262191 1.104371 13 H 2.197785 3.433095 3.909294 3.386035 2.208558 14 H 4.825890 4.644397 3.500476 2.122147 2.774147 15 H 4.882446 4.256016 2.818454 2.127199 3.511190 16 H 4.599019 3.463151 2.142508 2.763704 4.212783 17 S 2.589734 2.066333 2.603729 2.980316 2.617999 18 O 2.852366 2.796554 2.799093 2.292657 1.447742 19 O 3.200913 2.841136 3.784244 4.359757 3.860980 6 7 8 9 10 6 C 0.000000 7 H 4.844976 0.000000 8 H 2.195182 4.697588 0.000000 9 H 3.411948 2.470548 2.485479 0.000000 10 C 4.185429 1.077600 4.510152 2.655945 0.000000 11 C 3.606251 4.068992 5.240654 4.673377 2.991984 12 H 2.198995 5.602473 4.331691 4.896464 4.673915 13 H 1.081839 5.898047 2.593949 4.347764 5.241685 14 H 3.971364 5.143618 5.872713 5.608063 4.066064 15 H 4.509365 3.815497 5.907017 4.980288 2.792744 16 H 4.874121 1.798479 5.480130 3.733835 1.078160 17 S 2.955408 3.886035 3.332504 2.638474 3.500531 18 O 2.393426 4.637331 3.792601 3.733863 3.907817 19 O 3.846182 4.652034 3.538080 2.980411 4.543334 11 12 13 14 15 11 C 0.000000 12 H 2.763934 0.000000 13 H 4.371083 2.499311 0.000000 14 H 1.079093 2.586008 4.533520 0.000000 15 H 1.078893 3.840575 5.326488 1.798081 0.000000 16 H 2.756664 4.975026 5.896474 3.781666 2.195306 17 S 4.116582 3.424637 3.832613 4.737919 4.759407 18 O 3.241970 1.924448 3.129861 3.560490 4.123609 19 O 5.530574 4.610162 4.552331 6.149055 6.143625 16 17 18 19 16 H 0.000000 17 S 4.277124 0.000000 18 O 4.430897 1.602495 0.000000 19 O 5.414662 1.420305 2.816073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670114 0.391995 1.703477 2 6 0 -0.371499 -0.824704 1.032312 3 6 0 0.947195 -0.948647 0.382031 4 6 0 1.556806 0.311565 -0.132661 5 6 0 0.558317 1.462974 -0.086270 6 6 0 -0.061120 1.569733 1.237407 7 1 0 1.065046 -3.084284 0.498716 8 1 0 -1.356514 0.379116 2.550117 9 1 0 -0.813524 -1.754416 1.396509 10 6 0 1.498091 -2.160017 0.153140 11 6 0 2.751739 0.418107 -0.703372 12 1 0 0.836161 2.407175 -0.587191 13 1 0 -0.244128 2.547706 1.662205 14 1 0 3.133467 1.341523 -1.110839 15 1 0 3.448000 -0.400744 -0.796719 16 1 0 2.433799 -2.299063 -0.364110 17 16 0 -1.308691 -0.259289 -0.720316 18 8 0 -0.412498 1.023368 -1.066179 19 8 0 -2.689970 -0.562671 -0.588823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5814245 1.0066168 0.8930451 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 351.4523399750 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999426 -0.026515 0.019473 0.008119 Ang= -3.88 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) = -0.260924628367E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044424435 0.039220694 0.028542395 2 6 0.004473282 0.007802411 -0.033668650 3 6 0.024119180 0.008196487 0.006063407 4 6 -0.000193408 -0.006652950 -0.001312180 5 6 0.003347609 0.020954710 0.013574269 6 6 0.007132709 -0.055765014 -0.014270481 7 1 0.000157378 -0.000431471 -0.000399342 8 1 -0.000945433 0.003057746 0.001978034 9 1 -0.000221079 -0.002111276 0.001144029 10 6 -0.011329239 0.000392021 0.002953852 11 6 0.000552180 0.004424343 0.004250767 12 1 -0.001678294 0.007236595 0.012607674 13 1 0.003382220 -0.001039613 0.003425352 14 1 -0.000691158 0.001167863 0.000121499 15 1 0.001342340 0.000047352 0.000721626 16 1 0.000168793 0.000334587 -0.000174658 17 16 0.034171415 0.000233847 -0.009648035 18 8 -0.007193149 -0.017792799 -0.017439239 19 8 -0.012170911 -0.009275535 0.001529682 ------------------------------------------------------------------- Cartesian Forces: Max 0.055765014 RMS 0.015031841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047109943 RMS 0.007781217 Search for a local minimum. Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.32D-02 DEPred=-4.52D-02 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.0182D+00 2.4166D+00 Trust test= 5.14D-01 RLast= 8.06D-01 DXMaxT set to 2.02D+00 ITU= 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00004 0.00154 0.00272 0.01290 0.01476 Eigenvalues --- 0.01504 0.01556 0.01828 0.01947 0.02314 Eigenvalues --- 0.02492 0.02824 0.03784 0.04257 0.04725 Eigenvalues --- 0.04902 0.06011 0.06462 0.06982 0.08327 Eigenvalues --- 0.08437 0.10185 0.10527 0.11103 0.11574 Eigenvalues --- 0.11628 0.12200 0.12363 0.14664 0.15259 Eigenvalues --- 0.16740 0.20720 0.25590 0.25947 0.26477 Eigenvalues --- 0.26972 0.26990 0.27641 0.27746 0.28009 Eigenvalues --- 0.29558 0.33335 0.37316 0.44491 0.50435 Eigenvalues --- 0.53537 0.58527 0.61043 0.67956 0.76899 Eigenvalues --- 1.10004 RFO step: Lambda=-2.36820675D-02 EMin=-3.65353706D-05 Quartic linear search produced a step of -0.14843. Iteration 1 RMS(Cart)= 0.06908620 RMS(Int)= 0.00355153 Iteration 2 RMS(Cart)= 0.00390480 RMS(Int)= 0.00161861 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00161858 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68580 0.02971 -0.00290 0.07920 0.07597 2.76177 R2 2.65583 -0.04711 -0.02960 0.02030 -0.00912 2.64671 R3 2.05981 -0.00183 -0.00232 0.00331 0.00099 2.06080 R4 2.78834 0.01254 -0.00161 0.01557 0.01487 2.80322 R5 2.06352 0.00166 -0.00265 0.01435 0.01171 2.07522 R6 3.90480 -0.00554 0.01703 -0.14503 -0.12878 3.77603 R7 2.81859 -0.00243 -0.00159 -0.01013 -0.01110 2.80749 R8 2.55169 -0.01084 -0.00380 -0.00435 -0.00815 2.54353 R9 2.88137 0.00281 0.00001 -0.02554 -0.02619 2.85518 R10 2.51051 0.00664 0.00594 -0.01530 -0.00936 2.50115 R11 2.76909 0.01564 -0.00003 0.02107 0.02174 2.79083 R12 2.08696 0.00506 0.00054 0.00733 0.00787 2.09482 R13 2.73583 0.02930 0.02574 0.14925 0.17529 2.91112 R14 2.04438 -0.00244 -0.00096 0.00625 0.00529 2.04967 R15 2.03637 0.00047 0.00072 0.00119 0.00191 2.03828 R16 2.03743 0.00034 0.00059 0.00028 0.00087 2.03830 R17 2.03919 0.00135 0.00167 -0.00302 -0.00135 2.03785 R18 2.03881 0.00149 0.00198 -0.00184 0.00014 2.03895 R19 3.02828 0.00597 0.00409 0.05120 0.05469 3.08296 R20 2.68399 0.00943 0.01889 0.00434 0.02323 2.70722 A1 2.05980 0.00195 0.00169 0.00022 0.00070 2.06049 A2 2.08173 0.00179 -0.00237 -0.01774 -0.01953 2.06220 A3 2.14166 -0.00374 0.00055 0.01746 0.01846 2.16012 A4 2.05760 -0.00427 0.00805 -0.05547 -0.05433 2.00327 A5 2.07866 0.00116 -0.00119 -0.03874 -0.04482 2.03384 A6 1.64185 0.00429 -0.00887 0.09483 0.08747 1.72932 A7 2.02333 -0.00080 -0.00319 -0.00442 -0.01511 2.00821 A8 1.62535 0.00960 0.00227 0.07536 0.08034 1.70569 A9 1.90950 -0.00658 0.00054 0.01585 0.01724 1.92674 A10 2.03351 -0.00548 -0.00144 -0.01806 -0.01798 2.01553 A11 2.11143 0.00284 0.00066 0.00816 0.00783 2.11926 A12 2.13263 0.00287 0.00083 0.01203 0.01215 2.14478 A13 1.93894 -0.00019 -0.00065 0.01849 0.01812 1.95706 A14 2.19398 0.00038 0.00125 -0.00547 -0.00459 2.18939 A15 2.14304 0.00007 -0.00029 -0.01012 -0.01063 2.13242 A16 1.93834 0.00150 0.00965 -0.00851 -0.00092 1.93742 A17 2.05677 -0.00404 -0.00083 -0.03069 -0.03439 2.02238 A18 1.76118 0.00354 -0.00784 0.01175 0.00328 1.76446 A19 2.04181 -0.00110 0.00394 -0.06066 -0.05758 1.98424 A20 1.92844 -0.00787 -0.01372 -0.03529 -0.04799 1.88046 A21 1.69241 0.00894 0.00134 0.15933 0.16116 1.85357 A22 2.00610 0.00526 0.00770 -0.01276 -0.00745 1.99866 A23 2.15799 -0.00431 -0.00306 0.03691 0.03222 2.19022 A24 2.08527 0.00057 -0.00358 0.00413 -0.00181 2.08346 A25 2.15454 -0.00013 0.00143 0.00208 0.00349 2.15803 A26 2.15448 0.00002 0.00096 0.00691 0.00785 2.16233 A27 1.97360 0.00013 -0.00237 -0.00862 -0.01101 1.96259 A28 2.15199 0.00016 0.00161 0.00137 0.00299 2.15498 A29 2.16128 -0.00019 -0.00009 -0.00265 -0.00273 2.15855 A30 1.96982 0.00003 -0.00151 0.00124 -0.00026 1.96955 A31 1.71978 -0.00470 -0.00737 -0.02914 -0.03838 1.68140 A32 2.39622 -0.00632 -0.02158 -0.04362 -0.06427 2.33195 A33 2.06233 -0.00107 0.00003 0.02826 0.02768 2.09001 A34 4.11600 -0.01101 -0.02895 -0.07276 -0.10265 4.01335 A35 4.04870 0.01073 -0.06241 0.11420 0.05199 4.10070 D1 0.50523 0.00767 -0.01304 0.18153 0.16729 0.67252 D2 3.11277 -0.00035 -0.00614 -0.01563 -0.01847 3.09430 D3 -1.16526 -0.00504 -0.01136 0.05154 0.04127 -1.12399 D4 -2.63830 0.00634 -0.00616 0.14823 0.14095 -2.49735 D5 -0.03076 -0.00168 0.00074 -0.04893 -0.04481 -0.07557 D6 1.97440 -0.00637 -0.00448 0.01824 0.01493 1.98933 D7 0.24867 -0.00703 -0.00232 -0.15292 -0.15479 0.09388 D8 3.11143 -0.00066 0.00181 -0.03901 -0.03567 3.07576 D9 -2.89091 -0.00565 -0.00954 -0.11835 -0.12681 -3.01772 D10 -0.02816 0.00071 -0.00540 -0.00444 -0.00768 -0.03584 D11 -0.52774 -0.00272 0.01182 -0.09539 -0.08070 -0.60844 D12 2.72507 -0.00515 0.01125 -0.11720 -0.10328 2.62179 D13 3.13118 0.00441 0.00474 0.10536 0.11104 -3.04097 D14 0.10080 0.00198 0.00417 0.08355 0.08846 0.18927 D15 1.15262 0.00684 0.00376 0.04673 0.05015 1.20277 D16 -1.87775 0.00442 0.00319 0.02492 0.02757 -1.85018 D17 1.06686 -0.00459 0.00800 -0.01919 -0.00929 1.05757 D18 -0.99728 -0.00177 0.00056 0.01888 0.01726 -0.98002 D19 -3.07273 -0.00336 0.00291 -0.01296 -0.00924 -3.08197 D20 -0.17084 0.00111 0.00607 -0.00969 -0.00250 -0.17334 D21 3.09734 -0.00112 0.00327 -0.03445 -0.03067 3.06667 D22 2.85807 0.00355 0.00663 0.01210 0.02011 2.87818 D23 -0.15694 0.00133 0.00384 -0.01265 -0.00806 -0.16500 D24 -0.09616 0.00132 0.00045 0.00907 0.00990 -0.08626 D25 3.08414 0.00082 -0.00054 -0.00364 -0.00382 3.08032 D26 -3.12012 -0.00071 -0.00001 -0.01205 -0.01242 -3.13255 D27 0.06017 -0.00121 -0.00101 -0.02476 -0.02614 0.03404 D28 0.88374 -0.00078 -0.02329 0.05973 0.03620 0.91994 D29 -2.97554 -0.00553 -0.00369 -0.08699 -0.09002 -3.06556 D30 -1.16082 0.00577 -0.00690 0.09755 0.08975 -1.07107 D31 -2.38010 0.00140 -0.02048 0.08395 0.06373 -2.31637 D32 0.04381 -0.00335 -0.00087 -0.06278 -0.06249 -0.01869 D33 1.85853 0.00795 -0.00409 0.12176 0.11728 1.97581 D34 3.08170 0.00135 0.00073 0.01718 0.01804 3.09975 D35 -0.07590 0.00095 0.00278 0.01460 0.01752 -0.05838 D36 0.08068 -0.00111 -0.00237 -0.01228 -0.01478 0.06590 D37 -3.07693 -0.00151 -0.00032 -0.01485 -0.01531 -3.09223 D38 -0.95250 0.00047 0.01886 0.03953 0.05855 -0.89396 D39 2.45544 -0.00472 0.01493 -0.07509 -0.05865 2.39679 D40 2.90005 0.00652 0.00116 0.17163 0.17208 3.07213 D41 0.02480 0.00132 -0.00278 0.05701 0.05488 0.07968 D42 0.98696 0.00117 0.00656 0.02934 0.03606 1.02302 D43 -1.88828 -0.00403 0.00263 -0.08527 -0.08114 -1.96942 D44 1.19098 -0.00112 0.00866 -0.03058 -0.02433 1.16665 D45 -0.86083 -0.00143 0.00640 -0.01243 -0.00593 -0.86675 D46 -2.99462 -0.00183 0.00627 -0.01297 -0.00417 -2.99879 D47 -0.12351 0.00273 -0.00577 -0.00330 -0.00865 -0.13216 D48 2.11097 -0.00800 0.05664 -0.11749 -0.06065 2.05033 Item Value Threshold Converged? Maximum Force 0.047110 0.000450 NO RMS Force 0.007781 0.000300 NO Maximum Displacement 0.225554 0.001800 NO RMS Displacement 0.069353 0.001200 NO Predicted change in Energy=-1.711978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.427153 -1.668285 0.065049 2 6 0 -3.069073 -1.666071 -0.474850 3 6 0 -2.264247 -0.469121 -0.128389 4 6 0 -3.020140 0.807152 -0.045095 5 6 0 -4.431046 0.668190 -0.567439 6 6 0 -5.129390 -0.456670 0.086831 7 1 0 -0.363628 -1.453213 -0.073367 8 1 0 -4.845140 -2.617262 0.402663 9 1 0 -2.524911 -2.619207 -0.437757 10 6 0 -0.925369 -0.534827 -0.006933 11 6 0 -2.517554 1.974046 0.325786 12 1 0 -5.027476 1.601878 -0.604095 13 1 0 -6.158596 -0.330998 0.405239 14 1 0 -3.087088 2.889664 0.339245 15 1 0 -1.500592 2.108295 0.660359 16 1 0 -0.296598 0.319294 0.189399 17 16 0 -3.482536 -1.173484 -2.366716 18 8 0 -4.167108 0.268984 -2.031716 19 8 0 -3.922640 -2.333665 -3.082694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461464 0.000000 3 C 2.480640 1.483398 0.000000 4 C 2.849493 2.510761 1.485660 0.000000 5 C 2.420573 2.704130 2.486214 1.510897 0.000000 6 C 1.400579 2.454189 2.873242 2.462435 1.476843 7 H 4.071567 2.743343 2.140986 3.488139 4.613930 8 H 1.090529 2.197545 3.399637 3.906114 3.450618 9 H 2.185313 1.098160 2.187812 3.484160 3.802256 10 C 3.681358 2.468628 1.345980 2.488058 3.748491 11 C 4.120817 3.767711 2.497900 1.323551 2.482854 12 H 3.391476 3.812026 3.485796 2.230127 1.108533 13 H 2.214037 3.478812 3.933166 3.368693 2.220115 14 H 4.758766 4.627937 3.489582 2.118739 2.750135 15 H 4.814739 4.242013 2.801494 2.121241 3.488402 16 H 4.585566 3.474121 2.143415 2.776810 4.217605 17 S 2.655298 1.998187 2.643948 3.086528 2.743872 18 O 2.866541 2.715503 2.790759 2.356231 1.540499 19 O 3.256617 2.824024 3.867132 4.461642 3.949192 6 7 8 9 10 6 C 0.000000 7 H 4.871474 0.000000 8 H 2.201978 4.654629 0.000000 9 H 3.425649 2.482633 2.467747 0.000000 10 C 4.205793 1.078610 4.457455 2.662476 0.000000 11 C 3.575915 4.067533 5.148172 4.656289 2.990017 12 H 2.173795 5.600602 4.341422 4.909996 4.663625 13 H 1.084639 5.922001 2.636698 4.376096 5.253389 14 H 3.928443 5.142768 5.781090 5.591729 4.064481 15 H 4.480642 3.809906 5.795110 4.960278 2.786083 16 H 4.895765 1.793131 5.418309 3.740787 1.078620 17 S 3.040697 3.881403 3.407439 2.593846 3.537733 18 O 2.437376 4.611677 3.836189 3.684992 3.905731 19 O 3.876241 4.743186 3.616511 3.005141 4.656152 11 12 13 14 15 11 C 0.000000 12 H 2.702388 0.000000 13 H 4.310073 2.456460 0.000000 14 H 1.078381 2.512646 4.450975 0.000000 15 H 1.078968 3.780769 5.264241 1.797392 0.000000 16 H 2.772986 4.965467 5.901905 3.796853 2.207245 17 S 4.252964 3.632673 3.943959 4.897732 4.884809 18 O 3.344560 2.134232 3.203866 3.695384 4.211964 19 O 5.669954 4.780441 4.601723 6.300077 6.293470 16 17 18 19 16 H 0.000000 17 S 4.348828 0.000000 18 O 4.462817 1.631434 0.000000 19 O 5.558144 1.432597 2.817463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544607 0.502882 1.700795 2 6 0 -0.383911 -0.760565 0.984028 3 6 0 0.946607 -0.955153 0.357669 4 6 0 1.588373 0.274406 -0.174786 5 6 0 0.642276 1.452387 -0.183064 6 6 0 0.034022 1.652226 1.147784 7 1 0 1.013633 -3.084574 0.569555 8 1 0 -1.130374 0.501765 2.620647 9 1 0 -0.807796 -1.653416 1.462668 10 6 0 1.472979 -2.183260 0.195343 11 6 0 2.802378 0.341685 -0.697713 12 1 0 1.033922 2.384213 -0.638211 13 1 0 -0.058639 2.657294 1.544891 14 1 0 3.223407 1.245112 -1.109369 15 1 0 3.480935 -0.495900 -0.744437 16 1 0 2.410270 -2.374889 -0.302840 17 16 0 -1.399957 -0.312272 -0.677126 18 8 0 -0.459395 0.941179 -1.130758 19 8 0 -2.804948 -0.457541 -0.437895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6067300 0.9744785 0.8593462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6179411338 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.022993 -0.014673 0.013840 Ang= 3.51 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) = -0.145205694367E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9996 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 -0.028846706 0.038503061 0.010670187 2 6 -0.013408270 0.002995806 -0.016935207 3 6 0.018678183 0.003468624 0.002606330 4 6 -0.000708641 -0.010444347 -0.008045910 5 6 0.000573260 -0.004721851 -0.017439816 6 6 0.020631263 -0.051504651 -0.009679599 7 1 -0.000275597 -0.000458099 -0.000600396 8 1 -0.000797404 0.004591205 0.000053836 9 1 -0.001253100 -0.000210969 -0.000339977 10 6 -0.007252860 -0.000552327 0.001798399 11 6 0.004599270 0.011592621 0.006780889 12 1 0.004043693 -0.001783988 -0.006457307 13 1 0.005006837 -0.002970934 0.001396687 14 1 -0.000702498 0.002009863 -0.000098359 15 1 0.001702171 0.000470897 0.001054887 16 1 -0.000470475 0.000662221 0.000301767 17 16 0.022644090 0.010956203 0.002024227 18 8 -0.013724326 -0.000010877 0.025581557 19 8 -0.010438891 -0.002592458 0.007327804 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504651 RMS 0.012553262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051292376 RMS 0.007000978 Search for a local minimum. Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.19D-02 DEPred=-1.71D-02 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 3.3941D+00 1.8065D+00 Trust test= 6.96D-01 RLast= 6.02D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00003 0.00162 0.00417 0.01287 0.01483 Eigenvalues --- 0.01504 0.01555 0.01799 0.02152 0.02206 Eigenvalues --- 0.02482 0.02795 0.03423 0.04713 0.04775 Eigenvalues --- 0.05043 0.05865 0.06479 0.08321 0.08412 Eigenvalues --- 0.09134 0.10348 0.11066 0.11430 0.11529 Eigenvalues --- 0.11694 0.11920 0.12205 0.14650 0.16597 Eigenvalues --- 0.17046 0.22237 0.25449 0.26301 0.26540 Eigenvalues --- 0.26973 0.27006 0.27508 0.27759 0.28003 Eigenvalues --- 0.29244 0.31107 0.36284 0.39545 0.46663 Eigenvalues --- 0.51531 0.55215 0.60084 0.67970 0.75521 Eigenvalues --- 1.12664 RFO step: Lambda=-3.22831859D-02 EMin=-2.77509519D-05 Quartic linear search produced a step of -0.02329. Iteration 1 RMS(Cart)= 0.07929040 RMS(Int)= 0.02213212 Iteration 2 RMS(Cart)= 0.03217906 RMS(Int)= 0.00228469 Iteration 3 RMS(Cart)= 0.00252053 RMS(Int)= 0.00088775 Iteration 4 RMS(Cart)= 0.00001355 RMS(Int)= 0.00088770 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76177 0.00408 -0.00177 0.13716 0.13559 2.89736 R2 2.64671 -0.05129 0.00021 -0.16332 -0.16296 2.48375 R3 2.06080 -0.00367 -0.00002 0.00261 0.00259 2.06339 R4 2.80322 0.00732 -0.00035 0.06608 0.06612 2.86933 R5 2.07522 -0.00045 -0.00027 0.01963 0.01936 2.09458 R6 3.77603 -0.01445 0.00300 -0.09896 -0.09569 3.68033 R7 2.80749 -0.00265 0.00026 0.02256 0.02411 2.83160 R8 2.54353 -0.00780 0.00019 -0.05607 -0.05588 2.48765 R9 2.85518 0.00503 0.00061 0.02501 0.02594 2.88113 R10 2.50115 0.01670 0.00022 0.00737 0.00758 2.50873 R11 2.79083 0.00826 -0.00051 0.11383 0.11329 2.90412 R12 2.09482 -0.00346 -0.00018 0.00486 0.00468 2.09950 R13 2.91112 -0.02492 -0.00408 -0.25278 -0.25797 2.65315 R14 2.04967 -0.00469 -0.00012 0.00121 0.00108 2.05075 R15 2.03828 0.00028 -0.00004 0.00072 0.00067 2.03895 R16 2.03830 0.00031 -0.00002 0.00038 0.00036 2.03866 R17 2.03785 0.00208 0.00003 0.00224 0.00227 2.04012 R18 2.03895 0.00199 0.00000 0.00400 0.00400 2.04296 R19 3.08296 -0.00662 -0.00127 0.20523 0.20255 3.28551 R20 2.70722 0.00164 -0.00054 0.10589 0.10535 2.81257 A1 2.06049 0.00090 -0.00002 -0.01380 -0.01512 2.04537 A2 2.06220 0.00248 0.00045 0.01193 0.01119 2.07338 A3 2.16012 -0.00342 -0.00043 -0.00056 -0.00238 2.15774 A4 2.00327 0.00293 0.00127 -0.02308 -0.02462 1.97865 A5 2.03384 -0.00014 0.00104 -0.02320 -0.02221 2.01163 A6 1.72932 -0.00224 -0.00204 0.04035 0.03995 1.76926 A7 2.00821 -0.00326 0.00035 0.00020 0.00129 2.00950 A8 1.70569 0.00218 -0.00187 0.07101 0.06912 1.77481 A9 1.92674 0.00111 -0.00040 -0.04317 -0.04450 1.88224 A10 2.01553 -0.00656 0.00042 -0.05069 -0.05072 1.96481 A11 2.11926 0.00324 -0.00018 0.02189 0.02168 2.14094 A12 2.14478 0.00342 -0.00028 0.03068 0.03067 2.17546 A13 1.95706 -0.00423 -0.00042 0.00528 0.00474 1.96180 A14 2.18939 0.00196 0.00011 0.00282 0.00269 2.19208 A15 2.13242 0.00244 0.00025 -0.00508 -0.00495 2.12747 A16 1.93742 -0.00080 0.00002 -0.02484 -0.02584 1.91158 A17 2.02238 -0.00243 0.00080 -0.03077 -0.02893 1.99345 A18 1.76446 0.00676 -0.00008 0.08584 0.08636 1.85082 A19 1.98424 0.00468 0.00134 0.02227 0.02317 2.00740 A20 1.88046 -0.00328 0.00112 -0.01999 -0.01858 1.86188 A21 1.85357 -0.00527 -0.00375 -0.02514 -0.02871 1.82486 A22 1.99866 0.00741 0.00017 0.01417 0.01367 2.01233 A23 2.19022 -0.00669 -0.00075 0.00015 -0.00081 2.18940 A24 2.08346 -0.00049 0.00004 -0.00597 -0.00639 2.07707 A25 2.15803 -0.00023 -0.00008 -0.00834 -0.00842 2.14961 A26 2.16233 -0.00067 -0.00018 -0.00467 -0.00485 2.15747 A27 1.96259 0.00091 0.00026 0.01310 0.01335 1.97594 A28 2.15498 0.00033 -0.00007 -0.00578 -0.00586 2.14912 A29 2.15855 0.00014 0.00006 -0.01269 -0.01264 2.14591 A30 1.96955 -0.00048 0.00001 0.01833 0.01832 1.98787 A31 1.68140 0.00035 0.00089 -0.06026 -0.05998 1.62141 A32 2.33195 -0.00901 0.00150 -0.26423 -0.26243 2.06952 A33 2.09001 -0.00261 -0.00064 0.02793 0.02539 2.11540 A34 4.01335 -0.00866 0.00239 -0.32449 -0.32241 3.69094 A35 4.10070 0.01240 -0.00121 0.29486 0.29416 4.39486 D1 0.67252 0.00428 -0.00390 0.12177 0.11791 0.79043 D2 3.09430 0.00234 0.00043 0.06301 0.06426 -3.12463 D3 -1.12399 0.00215 -0.00096 0.02689 0.02630 -1.09769 D4 -2.49735 0.00255 -0.00328 0.02986 0.02667 -2.47068 D5 -0.07557 0.00062 0.00104 -0.02890 -0.02699 -0.10256 D6 1.98933 0.00043 -0.00035 -0.06502 -0.06494 1.92439 D7 0.09388 -0.00140 0.00360 -0.06143 -0.05639 0.03750 D8 3.07576 0.00038 0.00083 -0.00085 0.00132 3.07707 D9 -3.01772 0.00032 0.00295 0.03585 0.03945 -2.97827 D10 -0.03584 0.00210 0.00018 0.09643 0.09715 0.06131 D11 -0.60844 0.00002 0.00188 -0.08121 -0.07827 -0.68672 D12 2.62179 -0.00131 0.00240 -0.10569 -0.10224 2.51955 D13 -3.04097 0.00066 -0.00259 -0.01370 -0.01485 -3.05582 D14 0.18927 -0.00067 -0.00206 -0.03818 -0.03881 0.15045 D15 1.20277 -0.00066 -0.00117 -0.00535 -0.00484 1.19793 D16 -1.85018 -0.00199 -0.00064 -0.02983 -0.02880 -1.87898 D17 1.05757 -0.00298 0.00022 -0.04534 -0.04215 1.01542 D18 -0.98002 -0.00604 -0.00040 -0.04831 -0.04745 -1.02747 D19 -3.08197 -0.00388 0.00022 -0.06858 -0.06583 3.13539 D20 -0.17334 -0.00052 0.00006 0.00790 0.00967 -0.16367 D21 3.06667 -0.00257 0.00071 -0.02602 -0.02442 3.04225 D22 2.87818 0.00081 -0.00047 0.03220 0.03357 2.91174 D23 -0.16500 -0.00124 0.00019 -0.00172 -0.00052 -0.16552 D24 -0.08626 0.00088 -0.00023 0.02155 0.02187 -0.06440 D25 3.08032 0.00067 0.00009 0.01664 0.01728 3.09760 D26 -3.13255 -0.00004 0.00029 -0.00058 -0.00084 -3.13338 D27 0.03404 -0.00025 0.00061 -0.00548 -0.00542 0.02861 D28 0.91994 -0.00320 -0.00084 0.03510 0.03355 0.95349 D29 -3.06556 0.00055 0.00210 0.01391 0.01616 -3.04940 D30 -1.07107 -0.00259 -0.00209 0.02384 0.02162 -1.04945 D31 -2.31637 -0.00123 -0.00148 0.06823 0.06666 -2.24971 D32 -0.01869 0.00252 0.00146 0.04704 0.04927 0.03059 D33 1.97581 -0.00063 -0.00273 0.05697 0.05473 2.03054 D34 3.09975 0.00072 -0.00042 0.01625 0.01619 3.11593 D35 -0.05838 0.00059 -0.00041 0.00528 0.00523 -0.05315 D36 0.06590 -0.00118 0.00034 -0.02148 -0.02150 0.04440 D37 -3.09223 -0.00131 0.00036 -0.03245 -0.03245 -3.12468 D38 -0.89396 -0.00148 -0.00136 -0.01530 -0.01612 -0.91007 D39 2.39679 -0.00247 0.00137 -0.07234 -0.07026 2.32653 D40 3.07213 -0.00159 -0.00401 0.03179 0.02819 3.10032 D41 0.07968 -0.00258 -0.00128 -0.02525 -0.02595 0.05374 D42 1.02302 0.00435 -0.00084 0.06306 0.06274 1.08576 D43 -1.96942 0.00337 0.00189 0.00603 0.00860 -1.96082 D44 1.16665 0.00214 0.00057 -0.06458 -0.06485 1.10180 D45 -0.86675 0.00120 0.00014 -0.06837 -0.06811 -0.93486 D46 -2.99879 0.00040 0.00010 -0.06974 -0.07004 -3.06883 D47 -0.13216 0.00297 0.00020 0.06375 0.06498 -0.06719 D48 2.05033 -0.00943 0.00141 -0.23111 -0.22918 1.82114 Item Value Threshold Converged? Maximum Force 0.051292 0.000450 NO RMS Force 0.007001 0.000300 NO Maximum Displacement 0.662337 0.001800 NO RMS Displacement 0.098229 0.001200 NO Predicted change in Energy=-2.673853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.425570 -1.646170 0.058980 2 6 0 -3.024703 -1.641608 -0.564163 3 6 0 -2.185627 -0.445504 -0.150909 4 6 0 -2.983954 0.820609 -0.081005 5 6 0 -4.385827 0.656176 -0.657372 6 6 0 -5.094395 -0.514857 0.041451 7 1 0 -0.333231 -1.446845 -0.020482 8 1 0 -4.853425 -2.596621 0.384284 9 1 0 -2.496326 -2.615820 -0.547142 10 6 0 -0.885839 -0.522309 0.042962 11 6 0 -2.537277 1.992789 0.353622 12 1 0 -4.972129 1.598648 -0.705695 13 1 0 -6.112667 -0.380295 0.391737 14 1 0 -3.141817 2.887160 0.365346 15 1 0 -1.541629 2.131949 0.751196 16 1 0 -0.268991 0.325110 0.298327 17 16 0 -3.431571 -1.215716 -2.420509 18 8 0 -4.212176 0.279447 -1.998680 19 8 0 -4.273133 -2.351441 -2.886428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533218 0.000000 3 C 2.550097 1.518384 0.000000 4 C 2.860568 2.509505 1.498418 0.000000 5 C 2.411541 2.672293 2.512187 1.524626 0.000000 6 C 1.314345 2.433097 2.915946 2.500485 1.536795 7 H 4.097961 2.752734 2.109755 3.488746 4.609974 8 H 1.091898 2.270645 3.468556 3.922866 3.447373 9 H 2.242674 1.108405 2.227960 3.502015 3.779989 10 C 3.713895 2.489211 1.316409 2.494170 3.758884 11 C 4.110290 3.780047 2.514654 1.327564 2.495151 12 H 3.378209 3.783089 3.500135 2.224506 1.111009 13 H 2.135289 3.469895 3.964891 3.384449 2.270876 14 H 4.721542 4.624655 3.505348 2.120090 2.751509 15 H 4.803171 4.262559 2.805671 2.119545 3.500204 16 H 4.606558 3.493682 2.114037 2.785756 4.239257 17 S 2.705770 1.947548 2.701238 3.133729 2.742851 18 O 2.826216 2.675515 2.836673 2.340697 1.403989 19 O 3.032502 2.730449 3.933617 4.426543 3.745283 6 7 8 9 10 6 C 0.000000 7 H 4.851919 0.000000 8 H 2.123522 4.681663 0.000000 9 H 3.392705 2.514528 2.534529 0.000000 10 C 4.208562 1.078966 4.490101 2.706414 0.000000 11 C 3.595078 4.102300 5.140833 4.695991 3.024810 12 H 2.245012 5.591416 4.336177 4.890448 4.664410 13 H 1.085212 5.891463 2.549088 4.353962 5.240376 14 H 3.935884 5.178863 5.744721 5.615343 4.100956 15 H 4.486810 3.855319 5.784634 5.013824 2.824313 16 H 4.904696 1.801552 5.436997 3.784825 1.078810 17 S 3.052447 3.925973 3.434448 2.518825 3.609744 18 O 2.360373 4.683970 3.789655 3.665197 3.984424 19 O 3.552462 4.955277 3.330827 2.949440 4.837439 11 12 13 14 15 11 C 0.000000 12 H 2.684400 0.000000 13 H 4.291432 2.534048 0.000000 14 H 1.079585 2.481418 4.416210 0.000000 15 H 1.081086 3.765007 5.228285 1.811028 0.000000 16 H 2.815908 4.974884 5.886838 3.849898 2.255962 17 S 4.334751 3.637932 3.974283 4.967749 4.983819 18 O 3.357700 1.997406 3.124294 3.678920 4.257394 19 O 5.690646 4.565895 4.244486 6.268720 6.387034 16 17 18 19 16 H 0.000000 17 S 4.446136 0.000000 18 O 4.563665 1.738619 0.000000 19 O 5.774058 1.488348 2.777298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606756 0.373983 1.686668 2 6 0 -0.364701 -0.875267 0.831368 3 6 0 1.048389 -0.965255 0.283127 4 6 0 1.580439 0.364598 -0.156953 5 6 0 0.506344 1.446610 -0.164281 6 6 0 -0.160162 1.518091 1.218614 7 1 0 1.276736 -3.054638 0.465892 8 1 0 -1.229268 0.287567 2.579558 9 1 0 -0.769027 -1.819402 1.248131 10 6 0 1.686085 -2.108776 0.146604 11 6 0 2.818051 0.601950 -0.574572 12 1 0 0.845197 2.422348 -0.573494 13 1 0 -0.306644 2.488074 1.682684 14 1 0 3.153259 1.573556 -0.904908 15 1 0 3.588638 -0.156120 -0.591076 16 1 0 2.674444 -2.194528 -0.277219 17 16 0 -1.383442 -0.446152 -0.772056 18 8 0 -0.478667 1.009469 -1.064195 19 8 0 -2.789382 -0.327472 -0.298319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6409751 0.9660960 0.8468494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7351251183 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 -0.028175 0.006761 -0.029346 Ang= -4.73 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) = -0.234317394080E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9993 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 0.037851248 -0.032670703 -0.010302922 2 6 -0.018125681 0.007666099 -0.009420188 3 6 -0.039489716 -0.001930929 -0.006759459 4 6 0.002860581 -0.011187917 -0.002547972 5 6 -0.007171452 -0.012735264 0.023478462 6 6 -0.012383928 0.039451148 -0.004692326 7 1 0.002329414 -0.000795867 0.000042313 8 1 0.006487032 0.001204104 0.001412818 9 1 -0.003953713 0.005228386 0.004159970 10 6 0.022662812 -0.003233185 0.004795187 11 6 0.002795153 0.003049550 0.005122592 12 1 -0.000434969 -0.001674655 0.000525051 13 1 0.002409966 0.002133974 0.000080187 14 1 0.000454068 0.001514788 0.000152929 15 1 0.000457894 0.001645637 0.000043037 16 1 0.001800557 0.000958929 0.000526866 17 16 -0.016486066 -0.011439322 0.020885459 18 8 0.003679709 -0.014315747 -0.037803580 19 8 0.014257092 0.027130974 0.010301574 ------------------------------------------------------------------- Cartesian Forces: Max 0.039489716 RMS 0.014256624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031989335 RMS 0.007770525 Search for a local minimum. Step number 14 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.91D-03 DEPred=-2.67D-02 R= 3.33D-01 Trust test= 3.33D-01 RLast= 8.05D-01 DXMaxT set to 2.02D+00 ITU= 0 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00005 0.00166 0.00795 0.01282 0.01480 Eigenvalues --- 0.01538 0.01621 0.01809 0.02141 0.02249 Eigenvalues --- 0.02500 0.02759 0.03560 0.04718 0.04841 Eigenvalues --- 0.05315 0.05769 0.06328 0.08311 0.08349 Eigenvalues --- 0.08943 0.10888 0.11178 0.11226 0.11498 Eigenvalues --- 0.11739 0.12189 0.13970 0.14564 0.16822 Eigenvalues --- 0.16952 0.21278 0.25785 0.26138 0.26502 Eigenvalues --- 0.26973 0.27002 0.27530 0.27746 0.27986 Eigenvalues --- 0.29703 0.31406 0.36857 0.40249 0.46648 Eigenvalues --- 0.51299 0.55331 0.60199 0.68224 0.69526 Eigenvalues --- 1.08769 RFO step: Lambda=-1.35552418D-02 EMin=-4.87458111D-05 Quartic linear search produced a step of -0.31421. Iteration 1 RMS(Cart)= 0.07734600 RMS(Int)= 0.00578504 Iteration 2 RMS(Cart)= 0.00585112 RMS(Int)= 0.00033956 Iteration 3 RMS(Cart)= 0.00001826 RMS(Int)= 0.00033939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 -0.02956 -0.04261 -0.00499 -0.04785 2.84951 R2 2.48375 0.03129 0.05120 0.03419 0.08487 2.56862 R3 2.06339 -0.00317 -0.00081 -0.00682 -0.00763 2.05575 R4 2.86933 -0.01237 -0.02077 0.00345 -0.01734 2.85199 R5 2.09458 -0.00642 -0.00608 0.00524 -0.00085 2.09373 R6 3.68033 -0.01669 0.03007 -0.10119 -0.07086 3.60947 R7 2.83160 -0.00697 -0.00757 -0.00272 -0.01032 2.82128 R8 2.48765 0.02742 0.01756 0.01954 0.03710 2.52475 R9 2.88113 0.00247 -0.00815 0.01258 0.00445 2.88558 R10 2.50873 0.00847 -0.00238 0.00387 0.00149 2.51022 R11 2.90412 -0.01597 -0.03560 -0.01613 -0.05193 2.85219 R12 2.09950 -0.00121 -0.00147 -0.00395 -0.00542 2.09409 R13 2.65315 0.02322 0.08106 0.04843 0.12954 2.78270 R14 2.05075 -0.00197 -0.00034 -0.00503 -0.00537 2.04538 R15 2.03895 0.00187 -0.00021 0.00007 -0.00014 2.03881 R16 2.03866 0.00191 -0.00011 0.00087 0.00075 2.03941 R17 2.04012 0.00100 -0.00071 0.00174 0.00103 2.04115 R18 2.04296 0.00065 -0.00126 0.00117 -0.00008 2.04287 R19 3.28551 -0.01698 -0.06364 -0.00867 -0.07183 3.21369 R20 2.81257 -0.03199 -0.03310 -0.01868 -0.05179 2.76078 A1 2.04537 -0.00178 0.00475 -0.01850 -0.01412 2.03125 A2 2.07338 -0.00356 -0.00352 -0.00159 -0.00435 2.06904 A3 2.15774 0.00548 0.00075 0.01599 0.01756 2.17530 A4 1.97865 0.00174 0.00774 -0.04523 -0.03808 1.94057 A5 2.01163 -0.00435 0.00698 -0.02337 -0.01719 1.99444 A6 1.76926 0.00219 -0.01255 0.04546 0.03339 1.80266 A7 2.00950 -0.00054 -0.00040 -0.00150 -0.00276 2.00674 A8 1.77481 -0.00070 -0.02172 0.06571 0.04431 1.81913 A9 1.88224 0.00281 0.01398 -0.01843 -0.00434 1.87790 A10 1.96481 0.00396 0.01594 -0.02026 -0.00496 1.95985 A11 2.14094 -0.00259 -0.00681 0.00559 -0.00097 2.13997 A12 2.17546 -0.00134 -0.00964 0.01644 0.00703 2.18249 A13 1.96180 -0.00124 -0.00149 0.00139 -0.00098 1.96082 A14 2.19208 -0.00129 -0.00085 -0.00034 -0.00101 2.19107 A15 2.12747 0.00254 0.00155 0.00181 0.00355 2.13102 A16 1.91158 -0.00344 0.00812 -0.05086 -0.04287 1.86871 A17 1.99345 0.00201 0.00909 -0.00332 0.00588 1.99933 A18 1.85082 0.00057 -0.02714 0.05309 0.02582 1.87664 A19 2.00740 -0.00118 -0.00728 0.01886 0.01155 2.01895 A20 1.86188 0.00367 0.00584 0.03189 0.03816 1.90003 A21 1.82486 -0.00107 0.00902 -0.04095 -0.03201 1.79285 A22 2.01233 -0.00375 -0.00430 -0.00873 -0.01372 1.99861 A23 2.18940 0.00404 0.00026 0.00576 0.00638 2.19578 A24 2.07707 -0.00026 0.00201 0.00723 0.00963 2.08670 A25 2.14961 0.00155 0.00265 -0.00436 -0.00172 2.14789 A26 2.15747 0.00014 0.00153 -0.00666 -0.00514 2.15233 A27 1.97594 -0.00168 -0.00419 0.01114 0.00695 1.98289 A28 2.14912 0.00059 0.00184 -0.00224 -0.00040 2.14872 A29 2.14591 0.00126 0.00397 -0.00053 0.00344 2.14935 A30 1.98787 -0.00183 -0.00576 0.00281 -0.00295 1.98492 A31 1.62141 0.01390 0.01885 0.02913 0.04862 1.67004 A32 2.06952 -0.01356 0.08246 -0.26945 -0.18731 1.88221 A33 2.11540 -0.01405 -0.00798 -0.04688 -0.05453 2.06087 A34 3.69094 0.00034 0.10130 -0.24032 -0.13869 3.55225 A35 4.39486 -0.00043 -0.09243 0.14065 0.04820 4.44306 D1 0.79043 0.00221 -0.03705 0.11030 0.07247 0.86290 D2 -3.12463 -0.00149 -0.02019 0.03166 0.01149 -3.11314 D3 -1.09769 0.00126 -0.00826 0.02735 0.01899 -1.07870 D4 -2.47068 0.00385 -0.00838 0.07499 0.06598 -2.40470 D5 -0.10256 0.00016 0.00848 -0.00365 0.00501 -0.09755 D6 1.92439 0.00290 0.02041 -0.00795 0.01250 1.93689 D7 0.03750 0.00101 0.01772 -0.03124 -0.01395 0.02354 D8 3.07707 0.00123 -0.00041 0.01853 0.01782 3.09489 D9 -2.97827 -0.00001 -0.01240 0.00740 -0.00520 -2.98347 D10 0.06131 0.00021 -0.03053 0.05718 0.02657 0.08788 D11 -0.68672 -0.00393 0.02459 -0.08858 -0.06394 -0.75065 D12 2.51955 -0.00432 0.03212 -0.11796 -0.08568 2.43388 D13 -3.05582 0.00151 0.00467 -0.00003 0.00428 -3.05154 D14 0.15045 0.00112 0.01220 -0.02941 -0.01746 0.13299 D15 1.19793 -0.00117 0.00152 -0.01837 -0.01752 1.18041 D16 -1.87898 -0.00156 0.00905 -0.04775 -0.03926 -1.91824 D17 1.01542 0.00387 0.01324 -0.00040 0.01292 1.02834 D18 -1.02747 0.00150 0.01491 0.01115 0.02612 -1.00135 D19 3.13539 0.00123 0.02069 -0.01218 0.00827 -3.13953 D20 -0.16367 -0.00131 -0.00304 0.00503 0.00176 -0.16191 D21 3.04225 -0.00151 0.00767 -0.04527 -0.03755 3.00470 D22 2.91174 -0.00095 -0.01055 0.03458 0.02376 2.93550 D23 -0.16552 -0.00116 0.00016 -0.01572 -0.01555 -0.18107 D24 -0.06440 0.00049 -0.00687 0.02863 0.02158 -0.04281 D25 3.09760 0.00035 -0.00543 0.02072 0.01512 3.11272 D26 -3.13338 -0.00014 0.00026 -0.00293 -0.00249 -3.13587 D27 0.02861 -0.00028 0.00170 -0.01084 -0.00896 0.01965 D28 0.95349 0.00236 -0.01054 0.06311 0.05266 1.00615 D29 -3.04940 -0.00065 -0.00508 0.04085 0.03586 -3.01354 D30 -1.04945 -0.00055 -0.00679 0.02262 0.01622 -1.03323 D31 -2.24971 0.00240 -0.02095 0.11119 0.09024 -2.15947 D32 0.03059 -0.00061 -0.01548 0.08893 0.07343 0.10402 D33 2.03054 -0.00051 -0.01720 0.07070 0.05379 2.08433 D34 3.11593 -0.00027 -0.00509 0.01412 0.00894 3.12488 D35 -0.05315 0.00045 -0.00164 0.01590 0.01417 -0.03898 D36 0.04440 -0.00035 0.00675 -0.04064 -0.03380 0.01060 D37 -3.12468 0.00038 0.01020 -0.03885 -0.02857 3.12993 D38 -0.91007 -0.00056 0.00506 -0.04331 -0.03772 -0.94779 D39 2.32653 -0.00105 0.02208 -0.08965 -0.06725 2.25928 D40 3.10032 0.00078 -0.00886 -0.00853 -0.01720 3.08312 D41 0.05374 0.00028 0.00815 -0.05488 -0.04673 0.00701 D42 1.08576 0.00034 -0.01971 0.01057 -0.00965 1.07611 D43 -1.96082 -0.00015 -0.00270 -0.03577 -0.03918 -2.00000 D44 1.10180 -0.00230 0.02038 -0.02011 0.00047 1.10227 D45 -0.93486 -0.00036 0.02140 -0.00238 0.01833 -0.91653 D46 -3.06883 -0.00026 0.02201 -0.01878 0.00324 -3.06559 D47 -0.06719 -0.00032 -0.02042 -0.00164 -0.02210 -0.08928 D48 1.82114 0.00011 0.07201 -0.14229 -0.07030 1.75085 Item Value Threshold Converged? Maximum Force 0.031989 0.000450 NO RMS Force 0.007771 0.000300 NO Maximum Displacement 0.381100 0.001800 NO RMS Displacement 0.077100 0.001200 NO Predicted change in Energy=-1.080347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.355019 -1.644474 0.058186 2 6 0 -3.007962 -1.631165 -0.619311 3 6 0 -2.185859 -0.445917 -0.175412 4 6 0 -2.991124 0.809605 -0.111076 5 6 0 -4.380508 0.640131 -0.721455 6 6 0 -5.058849 -0.482080 0.025895 7 1 0 -0.323958 -1.455826 0.012471 8 1 0 -4.743029 -2.592218 0.425154 9 1 0 -2.477198 -2.603457 -0.596831 10 6 0 -0.875969 -0.530861 0.073547 11 6 0 -2.574457 1.969599 0.384223 12 1 0 -4.962439 1.579058 -0.809490 13 1 0 -6.053483 -0.332690 0.425783 14 1 0 -3.186535 2.859464 0.397554 15 1 0 -1.598854 2.105969 0.829479 16 1 0 -0.272172 0.314326 0.366431 17 16 0 -3.436652 -1.249323 -2.441044 18 8 0 -4.201416 0.236655 -2.126272 19 8 0 -4.474803 -2.232094 -2.742310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507894 0.000000 3 C 2.489249 1.509209 0.000000 4 C 2.812715 2.493180 1.492959 0.000000 5 C 2.414106 2.655767 2.508813 1.526982 0.000000 6 C 1.359256 2.437791 2.880260 2.441864 1.509316 7 H 4.035732 2.762927 2.126474 3.501602 4.624638 8 H 1.087859 2.241649 3.392109 3.863822 3.448798 9 H 2.207920 1.107956 2.217533 3.485552 3.762842 10 C 3.652966 2.497221 1.336042 2.510939 3.779555 11 C 4.042056 3.763045 2.509764 1.328351 2.500365 12 H 3.393078 3.763201 3.494563 2.228435 1.108142 13 H 2.177311 3.471810 3.915708 3.312265 2.249752 14 H 4.665403 4.607782 3.500741 2.121040 2.757389 15 H 4.717750 4.248618 2.804729 2.122173 3.505949 16 H 4.538893 3.498738 2.129263 2.804641 4.262401 17 S 2.691783 1.910050 2.709803 3.141088 2.723580 18 O 2.886883 2.680301 2.886906 2.419524 1.472541 19 O 2.863987 2.649502 3.875391 4.286798 3.513178 6 7 8 9 10 6 C 0.000000 7 H 4.833999 0.000000 8 H 2.170676 4.581472 0.000000 9 H 3.398963 2.514905 2.485673 0.000000 10 C 4.183435 1.078892 4.396245 2.703516 0.000000 11 C 3.508750 4.115396 5.051193 4.678116 3.038697 12 H 2.226085 5.603717 4.355690 4.869813 4.683028 13 H 1.082370 5.853180 2.612041 4.357974 5.193264 14 H 3.848325 5.192722 5.669592 5.597809 4.115580 15 H 4.394918 3.870303 5.667652 4.998454 2.836700 16 H 4.864411 1.805937 5.332917 3.781993 1.079209 17 S 3.050569 3.968783 3.424191 2.480998 3.660117 18 O 2.425612 4.740611 3.847810 3.657643 4.060404 19 O 3.326653 5.041916 3.199135 2.954897 4.875946 11 12 13 14 15 11 C 0.000000 12 H 2.698134 0.000000 13 H 4.172035 2.524096 0.000000 14 H 1.080129 2.500046 4.290692 0.000000 15 H 1.081042 3.778566 5.094482 1.809709 0.000000 16 H 2.835623 4.998093 5.817706 3.869393 2.276946 17 S 4.368864 3.604128 3.988323 5.000233 5.033072 18 O 3.457265 2.028575 3.204261 3.778732 4.359373 19 O 5.571422 4.300984 4.017062 6.119015 6.312492 16 17 18 19 16 H 0.000000 17 S 4.510083 0.000000 18 O 4.653876 1.700611 0.000000 19 O 5.814691 1.460944 2.559094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557961 0.178560 1.692014 2 6 0 -0.320896 -0.958448 0.730371 3 6 0 1.091911 -0.938657 0.199999 4 6 0 1.541989 0.438276 -0.161124 5 6 0 0.400114 1.451317 -0.121845 6 6 0 -0.177437 1.414056 1.272099 7 1 0 1.454774 -3.031453 0.302107 8 1 0 -1.118809 -0.019333 2.602906 9 1 0 -0.669577 -1.944479 1.096065 10 6 0 1.814356 -2.050205 0.034041 11 6 0 2.776941 0.779920 -0.511395 12 1 0 0.663293 2.456938 -0.505828 13 1 0 -0.312945 2.338322 1.818812 14 1 0 3.056548 1.788065 -0.779989 15 1 0 3.599903 0.079328 -0.534975 16 1 0 2.815751 -2.051825 -0.368325 17 16 0 -1.395079 -0.489069 -0.777642 18 8 0 -0.627040 0.998800 -1.075029 19 8 0 -2.695682 -0.208722 -0.174154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6695535 0.9784087 0.8576507 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9493997519 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 -0.028079 -0.009830 -0.019100 Ang= -4.05 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) = -0.307120840430E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9991 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 -0.003710125 0.012441287 -0.008405684 2 6 -0.005913704 0.003492147 -0.002040710 3 6 -0.006080663 -0.000904952 -0.003224254 4 6 0.003024814 -0.007652269 -0.009182377 5 6 0.000779941 -0.008086481 -0.005656019 6 6 0.010265545 -0.015416150 -0.004804361 7 1 0.001095901 0.000030648 0.000166231 8 1 0.002887912 0.003237113 0.002278741 9 1 -0.001303317 0.003249766 0.003487099 10 6 -0.002678314 -0.000145072 0.000296218 11 6 0.001622680 0.003177795 0.003884205 12 1 0.000155241 -0.001538898 -0.000876258 13 1 0.002496284 -0.000613675 -0.000397004 14 1 0.000435647 0.001347745 0.000151625 15 1 0.000374581 0.001143841 0.000252562 16 1 0.000723549 0.000078979 0.000247748 17 16 -0.010566115 0.002797319 0.018687481 18 8 0.003271313 0.005120615 0.011406411 19 8 0.003118829 -0.001759760 -0.006271656 ------------------------------------------------------------------- Cartesian Forces: Max 0.018687481 RMS 0.005527533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018583519 RMS 0.003634483 Search for a local minimum. Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -7.28D-03 DEPred=-1.08D-02 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 3.3941D+00 1.2891D+00 Trust test= 6.74D-01 RLast= 4.30D-01 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00004 0.00170 0.00940 0.01262 0.01482 Eigenvalues --- 0.01530 0.01641 0.01810 0.02095 0.02451 Eigenvalues --- 0.02550 0.02737 0.03565 0.04716 0.04827 Eigenvalues --- 0.05190 0.05643 0.06153 0.08302 0.08340 Eigenvalues --- 0.08924 0.10766 0.11036 0.11208 0.11479 Eigenvalues --- 0.11710 0.12181 0.13569 0.14359 0.16871 Eigenvalues --- 0.17342 0.21413 0.25706 0.26199 0.26508 Eigenvalues --- 0.26970 0.26986 0.27635 0.27741 0.27965 Eigenvalues --- 0.29648 0.34640 0.37066 0.39590 0.46149 Eigenvalues --- 0.51250 0.53662 0.59045 0.65840 0.70281 Eigenvalues --- 1.09765 RFO step: Lambda=-9.62848268D-03 EMin=-4.46995324D-05 Quartic linear search produced a step of -0.20242. Iteration 1 RMS(Cart)= 0.06875708 RMS(Int)= 0.01036446 Iteration 2 RMS(Cart)= 0.01421821 RMS(Int)= 0.00077508 Iteration 3 RMS(Cart)= 0.00041781 RMS(Int)= 0.00068834 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00068834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84951 -0.01085 0.00969 -0.05560 -0.04522 2.80428 R2 2.56862 -0.01858 -0.01718 -0.00971 -0.02692 2.54170 R3 2.05575 -0.00308 0.00155 -0.02169 -0.02015 2.03561 R4 2.85199 -0.00640 0.00351 -0.01982 -0.01560 2.83639 R5 2.09373 -0.00341 0.00017 -0.01844 -0.01827 2.07547 R6 3.60947 -0.00875 0.01434 -0.00665 0.00822 3.61769 R7 2.82128 -0.00749 0.00209 -0.01750 -0.01500 2.80628 R8 2.52475 -0.00071 -0.00751 0.01941 0.01190 2.53665 R9 2.88558 -0.00146 -0.00090 0.01373 0.01241 2.89799 R10 2.51022 0.00731 -0.00030 0.02549 0.02519 2.53541 R11 2.85219 -0.00364 0.01051 -0.03428 -0.02448 2.82771 R12 2.09409 -0.00132 0.00110 -0.01391 -0.01282 2.08127 R13 2.78270 -0.01622 -0.02622 0.06065 0.03363 2.81633 R14 2.04538 -0.00253 0.00109 -0.01393 -0.01284 2.03254 R15 2.03881 0.00053 0.00003 0.00307 0.00310 2.04191 R16 2.03941 0.00053 -0.00015 0.00576 0.00561 2.04502 R17 2.04115 0.00087 -0.00021 0.00534 0.00513 2.04628 R18 2.04287 0.00059 0.00002 0.00233 0.00235 2.04522 R19 3.21369 -0.00507 0.01454 -0.17963 -0.16557 3.04811 R20 2.76078 0.00026 0.01048 -0.06056 -0.05008 2.71070 A1 2.03125 0.00119 0.00286 -0.01947 -0.01734 2.01390 A2 2.06904 -0.00086 0.00088 0.00796 0.00719 2.07623 A3 2.17530 -0.00014 -0.00355 0.02239 0.01722 2.19252 A4 1.94057 0.00262 0.00771 0.04015 0.04766 1.98823 A5 1.99444 -0.00099 0.00348 -0.02632 -0.02232 1.97212 A6 1.80266 -0.00069 -0.00676 -0.05139 -0.05659 1.74607 A7 2.00674 -0.00203 0.00056 -0.03925 -0.03776 1.96898 A8 1.81913 -0.00112 -0.00897 -0.02034 -0.02890 1.79023 A9 1.87790 0.00234 0.00088 0.10033 0.10081 1.97871 A10 1.95985 -0.00017 0.00100 0.00551 0.00593 1.96578 A11 2.13997 0.00065 0.00020 -0.00373 -0.00325 2.13672 A12 2.18249 -0.00042 -0.00142 -0.00197 -0.00308 2.17941 A13 1.96082 -0.00247 0.00020 -0.00223 -0.00386 1.95696 A14 2.19107 0.00032 0.00020 -0.00762 -0.00661 2.18447 A15 2.13102 0.00219 -0.00072 0.01065 0.01073 2.14175 A16 1.86871 0.00063 0.00868 0.05400 0.06009 1.92881 A17 1.99933 -0.00027 -0.00119 0.00782 0.00553 2.00486 A18 1.87664 -0.00032 -0.00523 -0.04403 -0.04869 1.82795 A19 2.01895 0.00135 -0.00234 0.01734 0.01369 2.03265 A20 1.90003 -0.00007 -0.00772 -0.03218 -0.03878 1.86125 A21 1.79285 -0.00153 0.00648 -0.01583 -0.00934 1.78352 A22 1.99861 0.00170 0.00278 0.02994 0.03171 2.03032 A23 2.19578 -0.00125 -0.00129 -0.02662 -0.02778 2.16800 A24 2.08670 -0.00037 -0.00195 -0.00030 -0.00212 2.08458 A25 2.14789 0.00095 0.00035 0.01258 0.01293 2.16082 A26 2.15233 0.00008 0.00104 -0.00484 -0.00380 2.14853 A27 1.98289 -0.00103 -0.00141 -0.00770 -0.00911 1.97378 A28 2.14872 0.00074 0.00008 0.00629 0.00630 2.15502 A29 2.14935 0.00072 -0.00070 0.01073 0.00996 2.15931 A30 1.98492 -0.00145 0.00060 -0.01659 -0.01607 1.96885 A31 1.67004 -0.00128 -0.00984 0.06959 0.05980 1.72983 A32 1.88221 0.00647 0.03792 0.17124 0.20913 2.09134 A33 2.06087 -0.00045 0.01104 -0.03971 -0.03033 2.03054 A34 3.55225 0.00519 0.02807 0.24082 0.26892 3.82117 A35 4.44306 -0.00813 -0.00976 -0.19421 -0.20395 4.23910 D1 0.86290 0.00002 -0.01467 0.00665 -0.00860 0.85430 D2 -3.11314 -0.00131 -0.00233 -0.03583 -0.03870 3.13134 D3 -1.07870 0.00059 -0.00384 0.03983 0.03609 -1.04261 D4 -2.40470 0.00159 -0.01336 0.09804 0.08419 -2.32050 D5 -0.09755 0.00026 -0.00101 0.05556 0.05409 -0.04346 D6 1.93689 0.00216 -0.00253 0.13122 0.12888 2.06577 D7 0.02354 -0.00044 0.00282 -0.04487 -0.04149 -0.01794 D8 3.09489 0.00096 -0.00361 0.00602 0.00287 3.09777 D9 -2.98347 -0.00206 0.00105 -0.14104 -0.14032 -3.12379 D10 0.08788 -0.00067 -0.00538 -0.09015 -0.09596 -0.00808 D11 -0.75065 0.00130 0.01294 -0.01348 -0.00083 -0.75149 D12 2.43388 -0.00002 0.01734 -0.00893 0.00822 2.44209 D13 -3.05154 0.00208 -0.00087 0.02238 0.02146 -3.03008 D14 0.13299 0.00077 0.00354 0.02693 0.03051 0.16350 D15 1.18041 0.00103 0.00355 -0.06624 -0.06232 1.11809 D16 -1.91824 -0.00029 0.00795 -0.06169 -0.05327 -1.97152 D17 1.02834 0.00043 -0.00262 0.04827 0.04769 1.07603 D18 -1.00135 -0.00175 -0.00529 0.03244 0.02708 -0.97426 D19 -3.13953 0.00003 -0.00167 0.03860 0.03685 -3.10267 D20 -0.16191 -0.00012 -0.00036 0.05043 0.05035 -0.11156 D21 3.00470 -0.00207 0.00760 0.01417 0.02218 3.02688 D22 2.93550 0.00126 -0.00481 0.04571 0.04104 2.97654 D23 -0.18107 -0.00069 0.00315 0.00945 0.01287 -0.16820 D24 -0.04281 0.00080 -0.00437 0.00447 0.00004 -0.04277 D25 3.11272 0.00081 -0.00306 0.00066 -0.00246 3.11026 D26 -3.13587 -0.00069 0.00050 0.00944 0.01000 -3.12587 D27 0.01965 -0.00068 0.00181 0.00563 0.00751 0.02716 D28 1.00615 -0.00338 -0.01066 -0.09997 -0.11145 0.89470 D29 -3.01354 -0.00124 -0.00726 -0.02472 -0.03178 -3.04532 D30 -1.03323 -0.00346 -0.00328 -0.06784 -0.07032 -1.10356 D31 -2.15947 -0.00153 -0.01827 -0.06543 -0.08436 -2.24383 D32 0.10402 0.00061 -0.01486 0.00982 -0.00468 0.09933 D33 2.08433 -0.00161 -0.01089 -0.03330 -0.04323 2.04109 D34 3.12488 0.00071 -0.00181 0.00701 0.00523 3.13011 D35 -0.03898 0.00121 -0.00287 0.03207 0.02923 -0.00975 D36 0.01060 -0.00136 0.00684 -0.03237 -0.02555 -0.01495 D37 3.12993 -0.00085 0.00578 -0.00731 -0.00156 3.12838 D38 -0.94779 0.00151 0.00763 0.08717 0.09665 -0.85114 D39 2.25928 0.00026 0.01361 0.04098 0.05575 2.31503 D40 3.08312 0.00027 0.00348 0.01605 0.01966 3.10278 D41 0.00701 -0.00098 0.00946 -0.03014 -0.02125 -0.01424 D42 1.07611 0.00144 0.00195 0.04780 0.04989 1.12600 D43 -2.00000 0.00018 0.00793 0.00161 0.00899 -1.99102 D44 1.10227 0.00325 -0.00009 0.06084 0.05992 1.16219 D45 -0.91653 0.00272 -0.00371 0.03730 0.03356 -0.88297 D46 -3.06559 0.00203 -0.00066 0.04173 0.04094 -3.02465 D47 -0.08928 -0.00087 0.00447 -0.04917 -0.04467 -0.13395 D48 1.75085 0.00725 0.01423 0.14504 0.15928 1.91013 Item Value Threshold Converged? Maximum Force 0.018584 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.327158 0.001800 NO RMS Displacement 0.070302 0.001200 NO Predicted change in Energy=-7.044335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380062 -1.671824 0.048826 2 6 0 -3.039291 -1.624274 -0.585382 3 6 0 -2.207657 -0.448361 -0.162913 4 6 0 -2.986818 0.814939 -0.115274 5 6 0 -4.409436 0.637014 -0.659582 6 6 0 -5.081835 -0.525424 0.000504 7 1 0 -0.337785 -1.474118 0.023678 8 1 0 -4.723756 -2.600431 0.472993 9 1 0 -2.497110 -2.576771 -0.514459 10 6 0 -0.890607 -0.547237 0.076832 11 6 0 -2.528888 1.988172 0.347253 12 1 0 -4.996397 1.565943 -0.734149 13 1 0 -6.081686 -0.411861 0.380328 14 1 0 -3.118464 2.896356 0.359758 15 1 0 -1.532552 2.129282 0.745681 16 1 0 -0.275294 0.298578 0.354492 17 16 0 -3.533405 -1.163220 -2.376531 18 8 0 -4.223947 0.266265 -2.091101 19 8 0 -4.315296 -2.238326 -2.915434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483963 0.000000 3 C 2.502206 1.500955 0.000000 4 C 2.855180 2.484657 1.485022 0.000000 5 C 2.415251 2.645038 2.504506 1.533549 0.000000 6 C 1.345011 2.392221 2.879852 2.489795 1.496361 7 H 4.047187 2.773380 2.140891 3.503779 4.637032 8 H 1.077198 2.215956 3.371429 3.876567 3.444208 9 H 2.163730 1.098290 2.176579 3.450053 3.742521 10 C 3.666303 2.493067 1.342339 2.507295 3.785091 11 C 4.112356 3.765646 2.510011 1.341680 2.525036 12 H 3.387633 3.745648 3.487235 2.232806 1.101360 13 H 2.143111 3.414485 3.912102 3.365839 2.231136 14 H 4.749376 4.619053 3.505694 2.138990 2.794689 15 H 4.800243 4.258072 2.815237 2.140942 3.532435 16 H 4.563445 3.495769 2.135334 2.799941 4.270130 17 S 2.618752 1.914401 2.677449 3.053712 2.637458 18 O 2.891340 2.691605 2.879935 2.394875 1.490338 19 O 3.018602 2.726608 3.901601 4.350653 3.655860 6 7 8 9 10 6 C 0.000000 7 H 4.838033 0.000000 8 H 2.158036 4.550517 0.000000 9 H 3.339763 2.483569 2.435893 0.000000 10 C 4.191980 1.080531 4.366415 2.655087 0.000000 11 C 3.599436 4.110120 5.088078 4.645672 3.030741 12 H 2.218295 5.614173 4.346286 4.843220 4.688361 13 H 1.075576 5.852178 2.577286 4.282133 5.201705 14 H 3.961372 5.190970 5.727517 5.577226 4.111171 15 H 4.494460 3.864357 5.712121 4.966414 2.832527 16 H 4.889491 1.804382 5.311036 3.736198 1.082177 17 S 2.907699 4.008696 3.406215 2.557215 3.658252 18 O 2.395319 4.754311 3.878445 3.681117 4.058679 19 O 3.467610 5.004296 3.432114 3.030681 4.852003 11 12 13 14 15 11 C 0.000000 12 H 2.726959 0.000000 13 H 4.287613 2.516271 0.000000 14 H 1.082845 2.548188 4.441329 0.000000 15 H 1.082286 3.808605 5.223554 1.803457 0.000000 16 H 2.816641 5.008010 5.849750 3.851246 2.255040 17 S 4.284778 3.505152 3.828648 4.913207 4.959052 18 O 3.432748 2.031541 3.165281 3.761141 4.331487 19 O 5.630246 4.437834 4.161509 6.206791 6.342195 16 17 18 19 16 H 0.000000 17 S 4.495623 0.000000 18 O 4.644764 1.612993 0.000000 19 O 5.783590 1.434442 2.638342 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595026 0.112378 1.713845 2 6 0 -0.306440 -0.967645 0.737927 3 6 0 1.090766 -0.935759 0.190509 4 6 0 1.537072 0.437278 -0.157157 5 6 0 0.406788 1.464440 -0.018706 6 6 0 -0.243436 1.350769 1.324195 7 1 0 1.462590 -3.043633 0.235493 8 1 0 -1.084235 -0.138699 2.640122 9 1 0 -0.599466 -1.962368 1.099732 10 6 0 1.810257 -2.050832 -0.011528 11 6 0 2.776908 0.771447 -0.546059 12 1 0 0.661207 2.481448 -0.356287 13 1 0 -0.422043 2.240191 1.902028 14 1 0 3.070271 1.781555 -0.803300 15 1 0 3.589387 0.062368 -0.637859 16 1 0 2.807479 -2.042708 -0.431753 17 16 0 -1.350218 -0.362242 -0.748326 18 8 0 -0.611531 1.045138 -1.022856 19 8 0 -2.731350 -0.379480 -0.361284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6731804 0.9765339 0.8623632 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 351.1201865354 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.018902 0.005195 -0.003165 Ang= -2.28 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) = -0.281320607956E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9992 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 0.003924233 0.005560239 0.002659228 2 6 -0.003467545 -0.001009362 -0.000203523 3 6 0.004676806 0.000328848 -0.001373414 4 6 -0.000103391 0.007435901 0.003347006 5 6 0.004504544 0.000659579 -0.010742495 6 6 -0.001962145 0.001571361 0.004861575 7 1 -0.000794318 0.000658938 0.000026016 8 1 -0.002069211 -0.002965065 0.000732553 9 1 0.001110376 -0.002201150 -0.004033264 10 6 -0.006869566 0.001611193 -0.000019379 11 6 -0.005347214 -0.008116344 -0.003962131 12 1 -0.001067922 0.001286003 0.001802090 13 1 -0.003231303 0.001737542 0.000691581 14 1 0.000172906 -0.001267778 -0.000083408 15 1 -0.000646629 -0.000841422 -0.000498915 16 1 -0.000456878 -0.000987501 -0.000297015 17 16 0.034715670 -0.010203139 -0.014295395 18 8 -0.010845700 0.018112482 0.021585380 19 8 -0.012242712 -0.011370327 -0.000196491 ------------------------------------------------------------------- Cartesian Forces: Max 0.034715670 RMS 0.007549414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023943596 RMS 0.004083636 Search for a local minimum. Step number 16 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 2.58D-03 DEPred=-7.04D-03 R=-3.66D-01 Trust test=-3.66D-01 RLast= 6.20D-01 DXMaxT set to 1.01D+00 ITU= -1 1 0 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61223. Iteration 1 RMS(Cart)= 0.04191477 RMS(Int)= 0.00332125 Iteration 2 RMS(Cart)= 0.00405447 RMS(Int)= 0.00017377 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00017251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80428 0.00450 0.02769 0.00000 0.02753 2.83181 R2 2.54170 0.00437 0.01648 0.00000 0.01651 2.55821 R3 2.03561 0.00350 0.01233 0.00000 0.01233 2.04794 R4 2.83639 -0.00006 0.00955 0.00000 0.00937 2.84577 R5 2.07547 0.00220 0.01118 0.00000 0.01118 2.08665 R6 3.61769 -0.00103 -0.00503 0.00000 -0.00518 3.61252 R7 2.80628 0.00027 0.00918 0.00000 0.00906 2.81535 R8 2.53665 -0.00811 -0.00729 0.00000 -0.00729 2.52937 R9 2.89799 -0.00727 -0.00760 0.00000 -0.00751 2.89048 R10 2.53541 -0.01250 -0.01542 0.00000 -0.01542 2.51999 R11 2.82771 0.00126 0.01499 0.00000 0.01517 2.84288 R12 2.08127 0.00153 0.00785 0.00000 0.00785 2.08912 R13 2.81633 -0.00853 -0.02059 0.00000 -0.02039 2.79594 R14 2.03254 0.00343 0.00786 0.00000 0.00786 2.04040 R15 2.04191 -0.00097 -0.00190 0.00000 -0.00190 2.04001 R16 2.04502 -0.00111 -0.00343 0.00000 -0.00343 2.04158 R17 2.04628 -0.00116 -0.00314 0.00000 -0.00314 2.04314 R18 2.04522 -0.00089 -0.00144 0.00000 -0.00144 2.04379 R19 3.04811 0.02394 0.10137 0.00000 0.10149 3.14960 R20 2.71070 0.01527 0.03066 0.00000 0.03066 2.74136 A1 2.01390 0.00241 0.01062 0.00000 0.01083 2.02474 A2 2.07623 -0.00056 -0.00440 0.00000 -0.00402 2.07221 A3 2.19252 -0.00187 -0.01054 0.00000 -0.01018 2.18234 A4 1.98823 -0.00633 -0.02918 0.00000 -0.02907 1.95916 A5 1.97212 0.00275 0.01367 0.00000 0.01359 1.98571 A6 1.74607 0.00535 0.03464 0.00000 0.03423 1.78030 A7 1.96898 0.00278 0.02312 0.00000 0.02293 1.99191 A8 1.79023 -0.00080 0.01769 0.00000 0.01759 1.80781 A9 1.97871 -0.00419 -0.06172 0.00000 -0.06162 1.91709 A10 1.96578 0.00238 -0.00363 0.00000 -0.00346 1.96232 A11 2.13672 -0.00067 0.00199 0.00000 0.00191 2.13863 A12 2.17941 -0.00169 0.00189 0.00000 0.00180 2.18121 A13 1.95696 0.00204 0.00236 0.00000 0.00284 1.95980 A14 2.18447 0.00092 0.00404 0.00000 0.00385 2.18832 A15 2.14175 -0.00296 -0.00657 0.00000 -0.00677 2.13498 A16 1.92881 -0.00146 -0.03679 0.00000 -0.03617 1.89264 A17 2.00486 0.00087 -0.00339 0.00000 -0.00315 2.00171 A18 1.82795 -0.00213 0.02981 0.00000 0.02968 1.85763 A19 2.03265 -0.00117 -0.00838 0.00000 -0.00807 2.02458 A20 1.86125 0.00282 0.02374 0.00000 0.02346 1.88471 A21 1.78352 0.00146 0.00572 0.00000 0.00572 1.78923 A22 2.03032 -0.00160 -0.01942 0.00000 -0.01914 2.01118 A23 2.16800 0.00225 0.01701 0.00000 0.01697 2.18497 A24 2.08458 -0.00066 0.00130 0.00000 0.00126 2.08584 A25 2.16082 -0.00061 -0.00792 0.00000 -0.00792 2.15290 A26 2.14853 0.00052 0.00233 0.00000 0.00233 2.15086 A27 1.97378 0.00009 0.00558 0.00000 0.00558 1.97936 A28 2.15502 -0.00020 -0.00385 0.00000 -0.00384 2.15118 A29 2.15931 -0.00068 -0.00610 0.00000 -0.00608 2.15323 A30 1.96885 0.00088 0.00984 0.00000 0.00986 1.97871 A31 1.72983 -0.00719 -0.03661 0.00000 -0.03665 1.69319 A32 2.09134 -0.00066 -0.12803 0.00000 -0.12801 1.96332 A33 2.03054 0.00466 0.01857 0.00000 0.01898 2.04952 A34 3.82117 -0.00785 -0.16464 0.00000 -0.16466 3.65651 A35 4.23910 0.00791 0.12487 0.00000 0.12486 4.36396 D1 0.85430 -0.00036 0.00527 0.00000 0.00545 0.85975 D2 3.13134 0.00032 0.02370 0.00000 0.02381 -3.12803 D3 -1.04261 -0.00014 -0.02209 0.00000 -0.02212 -1.06473 D4 -2.32050 -0.00116 -0.05155 0.00000 -0.05140 -2.37190 D5 -0.04346 -0.00048 -0.03312 0.00000 -0.03304 -0.07650 D6 2.06577 -0.00094 -0.07891 0.00000 -0.07897 1.98680 D7 -0.01794 -0.00108 0.02540 0.00000 0.02526 0.00732 D8 3.09777 -0.00148 -0.00176 0.00000 -0.00188 3.09589 D9 -3.12379 -0.00025 0.08591 0.00000 0.08599 -3.03780 D10 -0.00808 -0.00065 0.05875 0.00000 0.05885 0.05077 D11 -0.75149 -0.00034 0.00051 0.00000 0.00056 -0.75093 D12 2.44209 -0.00069 -0.00503 0.00000 -0.00501 2.43708 D13 -3.03008 -0.00102 -0.01314 0.00000 -0.01313 -3.04321 D14 0.16350 -0.00137 -0.01868 0.00000 -0.01870 0.14480 D15 1.11809 0.00307 0.03816 0.00000 0.03808 1.15617 D16 -1.97152 0.00272 0.03262 0.00000 0.03251 -1.93901 D17 1.07603 -0.00504 -0.02920 0.00000 -0.02974 1.04630 D18 -0.97426 0.00017 -0.01658 0.00000 -0.01659 -0.99085 D19 -3.10267 -0.00046 -0.02256 0.00000 -0.02258 -3.12525 D20 -0.11156 0.00084 -0.03083 0.00000 -0.03091 -0.14247 D21 3.02688 0.00067 -0.01358 0.00000 -0.01369 3.01319 D22 2.97654 0.00124 -0.02513 0.00000 -0.02518 2.95137 D23 -0.16820 0.00107 -0.00788 0.00000 -0.00796 -0.17616 D24 -0.04277 0.00020 -0.00002 0.00000 -0.00001 -0.04278 D25 3.11026 0.00024 0.00150 0.00000 0.00152 3.11178 D26 -3.12587 -0.00031 -0.00612 0.00000 -0.00614 -3.13201 D27 0.02716 -0.00028 -0.00460 0.00000 -0.00461 0.02255 D28 0.89470 0.00175 0.06823 0.00000 0.06845 0.96315 D29 -3.04532 -0.00060 0.01945 0.00000 0.01940 -3.02592 D30 -1.10356 0.00027 0.04305 0.00000 0.04286 -1.06070 D31 -2.24383 0.00192 0.05165 0.00000 0.05182 -2.19201 D32 0.09933 -0.00043 0.00287 0.00000 0.00277 0.10210 D33 2.04109 0.00044 0.02647 0.00000 0.02623 2.06732 D34 3.13011 0.00023 -0.00320 0.00000 -0.00321 3.12689 D35 -0.00975 0.00013 -0.01789 0.00000 -0.01791 -0.02766 D36 -0.01495 0.00004 0.01564 0.00000 0.01566 0.00071 D37 3.12838 -0.00005 0.00095 0.00000 0.00096 3.12934 D38 -0.85114 -0.00091 -0.05917 0.00000 -0.05966 -0.91080 D39 2.31503 -0.00058 -0.03413 0.00000 -0.03444 2.28059 D40 3.10278 0.00047 -0.01204 0.00000 -0.01208 3.09070 D41 -0.01424 0.00080 0.01301 0.00000 0.01314 -0.00110 D42 1.12600 -0.00261 -0.03054 0.00000 -0.03057 1.09544 D43 -1.99102 -0.00227 -0.00550 0.00000 -0.00535 -1.99636 D44 1.16219 -0.00182 -0.03669 0.00000 -0.03649 1.12570 D45 -0.88297 -0.00042 -0.02055 0.00000 -0.02050 -0.90347 D46 -3.02465 -0.00109 -0.02507 0.00000 -0.02503 -3.04968 D47 -0.13395 0.00168 0.02735 0.00000 0.02733 -0.10662 D48 1.91013 -0.00624 -0.09752 0.00000 -0.09753 1.81260 Item Value Threshold Converged? Maximum Force 0.023944 0.000450 NO RMS Force 0.004084 0.000300 NO Maximum Displacement 0.197406 0.001800 NO RMS Displacement 0.042609 0.001200 NO Predicted change in Energy=-1.641736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.364374 -1.655096 0.055323 2 6 0 -3.019552 -1.628283 -0.605231 3 6 0 -2.193920 -0.446460 -0.170020 4 6 0 -2.989002 0.812137 -0.112257 5 6 0 -4.391766 0.639516 -0.697114 6 6 0 -5.068006 -0.499231 0.016427 7 1 0 -0.328804 -1.462302 0.017411 8 1 0 -4.734652 -2.596106 0.445005 9 1 0 -2.483896 -2.592968 -0.563642 10 6 0 -0.881194 -0.536614 0.075261 11 6 0 -2.556104 1.977433 0.370402 12 1 0 -4.975740 1.574525 -0.780116 13 1 0 -6.064949 -0.364169 0.408464 14 1 0 -3.159385 2.874559 0.383528 15 1 0 -1.572182 2.115775 0.797549 16 1 0 -0.272967 0.308962 0.362034 17 16 0 -3.474043 -1.216003 -2.415732 18 8 0 -4.209990 0.248319 -2.112384 19 8 0 -4.419758 -2.239292 -2.819390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498532 0.000000 3 C 2.494485 1.505916 0.000000 4 C 2.829659 2.489901 1.489818 0.000000 5 C 2.414985 2.652230 2.507529 1.529577 0.000000 6 C 1.353748 2.420203 2.880611 2.461403 1.504389 7 H 4.040351 2.766831 2.132070 3.502362 4.629886 8 H 1.083725 2.231871 3.384458 3.869620 3.448370 9 H 2.190644 1.104208 2.201482 3.471833 3.755894 10 C 3.658407 2.495473 1.338484 2.509411 3.782058 11 C 4.069936 3.764018 2.509679 1.333520 2.509834 12 H 3.391486 3.757025 3.492151 2.230336 1.105512 13 H 2.164059 3.449638 3.914880 3.334112 2.242594 14 H 4.698668 4.612242 3.502528 2.128007 2.771636 15 H 4.750442 4.252133 2.808521 2.129459 3.516164 16 H 4.548759 3.497463 2.131620 2.802674 4.265627 17 S 2.663006 1.911661 2.697060 3.107187 2.690504 18 O 2.888905 2.685197 2.884447 2.410230 1.479549 19 O 2.933995 2.690057 3.897148 4.322829 3.576642 6 7 8 9 10 6 C 0.000000 7 H 4.836067 0.000000 8 H 2.166031 4.569447 0.000000 9 H 3.376069 2.502089 2.466432 0.000000 10 C 4.187392 1.079527 4.384901 2.684296 0.000000 11 C 3.545253 4.113058 5.066449 4.665428 3.035270 12 H 2.223389 5.608242 4.353528 4.860468 4.685497 13 H 1.079736 5.853390 2.598570 4.328565 5.197314 14 H 3.893591 5.191781 5.693278 5.589926 4.113549 15 H 4.434996 3.867459 5.685713 4.985612 2.834490 16 H 4.874938 1.805341 5.324748 3.763812 1.080360 17 S 2.994975 3.984140 3.417256 2.511306 3.659164 18 O 2.413889 4.746140 3.860863 3.667549 4.059900 19 O 3.389675 5.038557 3.298901 2.993501 4.878478 11 12 13 14 15 11 C 0.000000 12 H 2.709366 0.000000 13 H 4.218595 2.521435 0.000000 14 H 1.081182 2.518591 4.351124 0.000000 15 H 1.081525 3.790275 5.146500 1.807313 0.000000 16 H 2.827823 5.002223 5.831151 3.861886 2.267644 17 S 4.336264 3.566144 3.926130 4.966645 5.004297 18 O 3.448101 2.029812 3.189152 3.772331 4.348922 19 O 5.606135 4.360384 4.079433 6.164307 6.336997 16 17 18 19 16 H 0.000000 17 S 4.504264 0.000000 18 O 4.650438 1.666696 0.000000 19 O 5.814717 1.450667 2.594623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570608 0.149935 1.701807 2 6 0 -0.312818 -0.963548 0.732633 3 6 0 1.093530 -0.937261 0.194789 4 6 0 1.541112 0.438883 -0.159407 5 6 0 0.402893 1.457579 -0.079910 6 6 0 -0.203000 1.387776 1.295302 7 1 0 1.461452 -3.035939 0.271641 8 1 0 -1.103096 -0.071031 2.619462 9 1 0 -0.638772 -1.954097 1.095733 10 6 0 1.815550 -2.049522 0.012848 11 6 0 2.777843 0.778544 -0.524650 12 1 0 0.661692 2.468568 -0.444713 13 1 0 -0.356096 2.297819 1.855848 14 1 0 3.062233 1.787988 -0.787517 15 1 0 3.597423 0.074737 -0.576036 16 1 0 2.815121 -2.046154 -0.397061 17 16 0 -1.376695 -0.439803 -0.766803 18 8 0 -0.621095 1.017917 -1.053157 19 8 0 -2.721387 -0.275338 -0.247966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6726633 0.9756488 0.8580992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9016459717 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008069 0.001880 -0.001478 Ang= -0.96 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010808 -0.003334 0.001706 Ang= 1.31 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) = -0.327289235398E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9991 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 -0.000837719 0.010110438 -0.004128244 2 6 -0.006042490 0.001677806 -0.002057652 3 6 -0.001894370 -0.000371071 -0.002519583 4 6 0.001570219 -0.001709608 -0.004175194 5 6 0.002402258 -0.005296598 -0.007943108 6 6 0.006012663 -0.009061053 -0.001046913 7 1 0.000366308 0.000266922 0.000103429 8 1 0.000938771 0.000937687 0.001633512 9 1 -0.000456765 0.001250084 0.000415662 10 6 -0.004367759 0.000515662 0.000174261 11 6 -0.001049832 -0.001334694 0.000655335 12 1 -0.000295821 -0.000445604 0.000100232 13 1 0.000297180 0.000320222 0.000031471 14 1 0.000345425 0.000334888 0.000042817 15 1 -0.000002356 0.000377252 -0.000062947 16 1 0.000275091 -0.000331834 0.000030574 17 16 0.008270614 -0.002480814 0.005553492 18 8 -0.002324076 0.009512525 0.015433701 19 8 -0.003207343 -0.004272206 -0.002240846 ------------------------------------------------------------------- Cartesian Forces: Max 0.015433701 RMS 0.004008909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013641485 RMS 0.002338641 Search for a local minimum. Step number 17 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 17 ITU= 0 -1 1 0 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00004 0.00177 0.01176 0.01328 0.01484 Eigenvalues --- 0.01548 0.01783 0.01887 0.02144 0.02473 Eigenvalues --- 0.02625 0.03331 0.04696 0.04751 0.05021 Eigenvalues --- 0.05671 0.06030 0.07377 0.08304 0.08345 Eigenvalues --- 0.09084 0.10887 0.11167 0.11450 0.11572 Eigenvalues --- 0.11866 0.12197 0.14395 0.14711 0.16863 Eigenvalues --- 0.17457 0.21893 0.25827 0.26211 0.26509 Eigenvalues --- 0.26973 0.26998 0.27634 0.27756 0.27960 Eigenvalues --- 0.29655 0.34240 0.37394 0.39302 0.45987 Eigenvalues --- 0.51561 0.54219 0.59277 0.64615 0.69389 Eigenvalues --- 1.06281 RFO step: Lambda=-2.84747091D-03 EMin=-4.38472342D-05 Quartic linear search produced a step of 0.00115. Iteration 1 RMS(Cart)= 0.08024608 RMS(Int)= 0.00603442 Iteration 2 RMS(Cart)= 0.00629706 RMS(Int)= 0.00146534 Iteration 3 RMS(Cart)= 0.00003704 RMS(Int)= 0.00146516 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83181 -0.00515 -0.00002 0.00904 0.00903 2.84084 R2 2.55821 -0.01028 -0.00001 0.05355 0.05273 2.61094 R3 2.04794 -0.00055 -0.00001 -0.00626 -0.00626 2.04168 R4 2.84577 -0.00396 -0.00001 -0.00485 -0.00521 2.84056 R5 2.08665 -0.00130 -0.00001 -0.01133 -0.01134 2.07531 R6 3.61252 -0.00680 0.00000 0.00994 0.01039 3.62290 R7 2.81535 -0.00458 -0.00001 -0.00269 -0.00330 2.81205 R8 2.52937 -0.00363 0.00001 0.01050 0.01051 2.53988 R9 2.89048 -0.00392 0.00001 -0.00364 -0.00378 2.88670 R10 2.51999 -0.00054 0.00001 -0.02517 -0.02516 2.49482 R11 2.84288 -0.00183 -0.00001 0.02989 0.02912 2.87201 R12 2.08912 -0.00023 -0.00001 -0.00419 -0.00420 2.08492 R13 2.79594 -0.01364 0.00002 -0.18546 -0.18503 2.61091 R14 2.04040 -0.00022 -0.00001 0.00353 0.00352 2.04393 R15 2.04001 -0.00005 0.00000 0.00199 0.00200 2.04201 R16 2.04158 -0.00010 0.00000 0.00147 0.00147 2.04306 R17 2.04314 0.00009 0.00000 0.00082 0.00083 2.04396 R18 2.04379 0.00002 0.00000 0.00139 0.00139 2.04518 R19 3.14960 0.00541 -0.00007 0.07487 0.07626 3.22586 R20 2.74136 0.00573 -0.00002 -0.01447 -0.01449 2.72687 A1 2.02474 0.00158 -0.00001 -0.01316 -0.01477 2.00997 A2 2.07221 -0.00073 0.00000 -0.01586 -0.01505 2.05716 A3 2.18234 -0.00079 0.00001 0.03030 0.03098 2.21332 A4 1.95916 -0.00076 0.00002 -0.04357 -0.04635 1.91281 A5 1.98571 0.00050 -0.00001 -0.05527 -0.06118 1.92453 A6 1.78030 0.00174 -0.00003 0.02361 0.02454 1.80484 A7 1.99191 -0.00017 -0.00002 -0.04762 -0.05463 1.93728 A8 1.80781 -0.00111 -0.00001 0.04247 0.04190 1.84972 A9 1.91709 -0.00012 0.00004 0.10841 0.11070 2.02779 A10 1.96232 0.00078 0.00000 0.00527 0.00454 1.96686 A11 2.13863 0.00015 0.00000 -0.00516 -0.00491 2.13372 A12 2.18121 -0.00089 0.00000 0.00081 0.00107 2.18228 A13 1.95980 -0.00093 0.00000 0.00308 0.00242 1.96222 A14 2.18832 0.00067 0.00000 0.01053 0.01084 2.19916 A15 2.13498 0.00027 0.00000 -0.01356 -0.01323 2.12176 A16 1.89264 -0.00023 0.00003 0.00555 0.00599 1.89862 A17 2.00171 0.00012 0.00000 -0.01191 -0.01653 1.98519 A18 1.85763 -0.00088 -0.00002 0.04997 0.04923 1.90686 A19 2.02458 0.00031 0.00001 -0.07946 -0.07927 1.94531 A20 1.88471 0.00109 -0.00002 -0.05249 -0.05347 1.83125 A21 1.78923 -0.00044 0.00000 0.10162 0.10078 1.89001 A22 2.01118 0.00048 0.00001 -0.00960 -0.01308 1.99811 A23 2.18497 0.00005 -0.00001 0.02901 0.02861 2.21357 A24 2.08584 -0.00050 0.00000 -0.01496 -0.01522 2.07062 A25 2.15290 0.00034 0.00001 0.01874 0.01873 2.17164 A26 2.15086 0.00026 0.00000 0.02056 0.02054 2.17140 A27 1.97936 -0.00060 0.00000 -0.03919 -0.03921 1.94015 A28 2.15118 0.00037 0.00000 0.01846 0.01838 2.16956 A29 2.15323 0.00018 0.00000 0.01432 0.01425 2.16748 A30 1.97871 -0.00054 -0.00001 -0.03253 -0.03262 1.94609 A31 1.69319 -0.00311 0.00003 -0.05254 -0.05214 1.64105 A32 1.96332 0.00238 0.00009 -0.14027 -0.14037 1.82295 A33 2.04952 0.00117 -0.00001 0.06218 0.06147 2.11099 A34 3.65651 -0.00073 0.00012 -0.19282 -0.19251 3.46400 A35 4.36396 -0.00060 -0.00009 -0.14537 -0.14497 4.21899 D1 0.85975 -0.00013 0.00000 0.12635 0.12510 0.98485 D2 -3.12803 -0.00063 -0.00002 -0.03534 -0.03271 3.12244 D3 -1.06473 0.00053 0.00002 0.08204 0.08324 -0.98149 D4 -2.37190 0.00049 0.00004 0.14271 0.14113 -2.23077 D5 -0.07650 -0.00001 0.00002 -0.01897 -0.01668 -0.09318 D6 1.98680 0.00115 0.00006 0.09841 0.09927 2.08607 D7 0.00732 -0.00061 -0.00002 -0.12729 -0.12704 -0.11972 D8 3.09589 0.00001 0.00000 -0.02909 -0.02794 3.06795 D9 -3.03780 -0.00128 -0.00006 -0.14194 -0.14175 3.10364 D10 0.05077 -0.00067 -0.00004 -0.04373 -0.04265 0.00812 D11 -0.75093 0.00060 0.00000 -0.07568 -0.07414 -0.82507 D12 2.43708 -0.00031 0.00000 -0.09645 -0.09455 2.34253 D13 -3.04321 0.00077 0.00001 0.09046 0.08816 -2.95505 D14 0.14480 -0.00014 0.00001 0.06968 0.06775 0.21255 D15 1.15617 0.00172 -0.00003 -0.04387 -0.04429 1.11188 D16 -1.93901 0.00081 -0.00002 -0.06465 -0.06470 -2.00371 D17 1.04630 -0.00172 0.00002 -0.02046 -0.02095 1.02535 D18 -0.99085 -0.00115 0.00001 0.00284 0.00432 -0.98653 D19 -3.12525 -0.00025 0.00002 -0.02125 -0.02187 3.13606 D20 -0.14247 0.00019 0.00002 0.02581 0.02623 -0.11624 D21 3.01319 -0.00102 0.00001 0.02221 0.02282 3.03601 D22 2.95137 0.00117 0.00002 0.04700 0.04713 2.99849 D23 -0.17616 -0.00005 0.00001 0.04340 0.04372 -0.13244 D24 -0.04278 0.00056 0.00000 0.01197 0.01174 -0.03104 D25 3.11178 0.00057 0.00000 0.00088 0.00065 3.11242 D26 -3.13201 -0.00052 0.00000 -0.01155 -0.01132 3.13986 D27 0.02255 -0.00051 0.00000 -0.02265 -0.02241 0.00014 D28 0.96315 -0.00133 -0.00005 -0.01179 -0.01192 0.95123 D29 -3.02592 -0.00101 -0.00001 -0.12743 -0.12664 3.13063 D30 -1.06070 -0.00203 -0.00003 0.02080 0.02206 -1.03864 D31 -2.19201 -0.00016 -0.00004 -0.00810 -0.00847 -2.20048 D32 0.10210 0.00017 0.00000 -0.12374 -0.12318 -0.02108 D33 2.06732 -0.00086 -0.00002 0.02449 0.02551 2.09283 D34 3.12689 0.00052 0.00000 0.00679 0.00666 3.13356 D35 -0.02766 0.00079 0.00001 0.03187 0.03175 0.00410 D36 0.00071 -0.00080 -0.00001 0.00270 0.00282 0.00353 D37 3.12934 -0.00053 0.00000 0.02778 0.02791 -3.12593 D38 -0.91080 0.00048 0.00004 0.07377 0.07360 -0.83720 D39 2.28059 -0.00011 0.00002 -0.01988 -0.01821 2.26238 D40 3.09070 0.00026 0.00001 0.15369 0.15265 -3.03984 D41 -0.00110 -0.00033 -0.00001 0.06004 0.06084 0.05974 D42 1.09544 -0.00011 0.00002 0.10797 0.10618 1.20162 D43 -1.99636 -0.00070 0.00000 0.01432 0.01437 -1.98199 D44 1.12570 0.00120 0.00003 -0.05524 -0.05713 1.06857 D45 -0.90347 0.00138 0.00001 -0.06137 -0.06112 -0.96459 D46 -3.04968 0.00074 0.00002 0.00130 0.00585 -3.04383 D47 -0.10662 0.00038 -0.00002 0.03742 0.03837 -0.06825 D48 1.81260 0.00098 0.00007 0.18279 0.18334 1.99594 Item Value Threshold Converged? Maximum Force 0.013641 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.354801 0.001800 NO RMS Displacement 0.080282 0.001200 NO Predicted change in Energy=-2.045368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.312106 -1.665372 0.083585 2 6 0 -2.998321 -1.634944 -0.646468 3 6 0 -2.190002 -0.456263 -0.180823 4 6 0 -2.981443 0.803290 -0.142023 5 6 0 -4.377883 0.632682 -0.737281 6 6 0 -5.074025 -0.518410 -0.030055 7 1 0 -0.321022 -1.478625 0.098363 8 1 0 -4.595482 -2.584779 0.575189 9 1 0 -2.452413 -2.574349 -0.486574 10 6 0 -0.885999 -0.557999 0.128503 11 6 0 -2.568415 1.965127 0.329656 12 1 0 -4.987918 1.551559 -0.709507 13 1 0 -6.069801 -0.360121 0.361390 14 1 0 -3.165670 2.866858 0.337819 15 1 0 -1.584824 2.136985 0.747156 16 1 0 -0.265874 0.270434 0.441563 17 16 0 -3.503416 -1.247294 -2.454810 18 8 0 -4.265790 0.226264 -2.053020 19 8 0 -4.559884 -2.060341 -3.007142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503308 0.000000 3 C 2.456661 1.503161 0.000000 4 C 2.813513 2.489927 1.488072 0.000000 5 C 2.441147 2.655855 2.506446 1.527574 0.000000 6 C 1.381650 2.436219 2.888629 2.477565 1.519801 7 H 3.995478 2.783368 2.148548 3.513227 4.649091 8 H 1.080410 2.223861 3.299768 3.820802 3.481664 9 H 2.147039 1.098209 2.156068 3.436136 3.749045 10 C 3.600903 2.494453 1.344045 2.513400 3.789533 11 C 4.035039 3.754750 2.503381 1.320204 2.487557 12 H 3.381474 3.757163 3.484134 2.215375 1.103290 13 H 2.206887 3.474902 3.918683 3.338399 2.248404 14 H 4.681887 4.611187 3.502007 2.126617 2.759863 15 H 4.726131 4.262348 2.819986 2.126012 3.502522 16 H 4.499721 3.504360 2.148889 2.828220 4.292962 17 S 2.696705 1.917158 2.742591 3.134698 2.692380 18 O 2.854035 2.654988 2.877475 2.373692 1.381633 19 O 3.125698 2.862206 4.022125 4.347501 3.526722 6 7 8 9 10 6 C 0.000000 7 H 4.850726 0.000000 8 H 2.205721 4.440940 0.000000 9 H 3.362758 2.466899 2.391693 0.000000 10 C 4.191214 1.080583 4.250604 2.626336 0.000000 11 C 3.546186 4.118702 4.987077 4.613733 3.039268 12 H 2.180331 5.622686 4.348993 4.847845 4.688096 13 H 1.081599 5.862483 2.677393 4.325199 5.192803 14 H 3.903485 5.199287 5.641015 5.549333 4.119510 15 H 4.453056 3.884684 5.602561 4.946865 2.852021 16 H 4.895203 1.783265 5.188025 3.706100 1.081139 17 S 2.979517 4.086544 3.487459 2.596081 3.741592 18 O 2.302210 4.805860 3.862401 3.685855 4.098427 19 O 3.391893 5.286824 3.620690 3.325493 5.058334 11 12 13 14 15 11 C 0.000000 12 H 2.665501 0.000000 13 H 4.203272 2.443729 0.000000 14 H 1.081619 2.479413 4.341420 0.000000 15 H 1.082263 3.747751 5.147754 1.788671 0.000000 16 H 2.861154 5.026326 5.838630 3.893713 2.305869 17 S 4.352830 3.617100 3.912083 4.983884 5.038544 18 O 3.403215 2.020620 3.070453 3.728151 4.321969 19 O 5.595048 4.302112 4.064186 6.116363 6.368931 16 17 18 19 16 H 0.000000 17 S 4.601538 0.000000 18 O 4.714258 1.707051 0.000000 19 O 5.980352 1.442998 2.495076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454409 -0.018224 1.746018 2 6 0 -0.234576 -1.046758 0.671901 3 6 0 1.157123 -0.910311 0.120495 4 6 0 1.512972 0.499140 -0.197587 5 6 0 0.326882 1.449068 -0.041673 6 6 0 -0.246014 1.291084 1.357122 7 1 0 1.688012 -2.991948 0.155157 8 1 0 -0.820296 -0.358646 2.703893 9 1 0 -0.402399 -2.055863 1.071407 10 6 0 1.956088 -1.972145 -0.081056 11 6 0 2.698208 0.931463 -0.586499 12 1 0 0.569580 2.502580 -0.261806 13 1 0 -0.410104 2.178455 1.953363 14 1 0 2.924945 1.963454 -0.817765 15 1 0 3.562576 0.294915 -0.724223 16 1 0 2.951575 -1.917114 -0.499194 17 16 0 -1.415268 -0.484805 -0.730122 18 8 0 -0.689365 1.051993 -0.889308 19 8 0 -2.775292 -0.201851 -0.339592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6820817 0.9626571 0.8460393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7294937412 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 -0.027571 -0.013098 -0.018986 Ang= -4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217888289163E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9994 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 -0.024271066 0.036755950 -0.013725010 2 6 -0.014546339 -0.001803925 0.004958003 3 6 0.009647846 0.003923169 -0.005106195 4 6 0.000090291 -0.014144182 -0.005865756 5 6 -0.010558507 -0.010365917 0.034559387 6 6 0.026984877 -0.034671148 0.020309430 7 1 -0.002137559 -0.000240041 -0.000764731 8 1 -0.002933631 0.002459903 -0.000452135 9 1 0.001564979 -0.003744032 -0.008757980 10 6 -0.007638744 0.001084567 -0.001947194 11 6 0.007940535 0.015845768 0.006798057 12 1 -0.000186221 0.004801990 -0.005688106 13 1 0.003006553 -0.003462331 -0.000984099 14 1 -0.001240410 -0.000138444 -0.000375120 15 1 0.000508423 -0.001004488 0.000610838 16 1 -0.002579690 0.000737412 0.000282505 17 16 0.012698345 0.009304734 0.016808310 18 8 0.005483835 0.005752827 -0.044288254 19 8 -0.001833518 -0.011091811 0.003628051 ------------------------------------------------------------------- Cartesian Forces: Max 0.044288254 RMS 0.013120516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043033317 RMS 0.007280054 Search for a local minimum. Step number 18 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 18 17 DE= 1.09D-02 DEPred=-2.05D-03 R=-5.35D+00 Trust test=-5.35D+00 RLast= 6.60D-01 DXMaxT set to 5.05D-01 ITU= -1 0 -1 1 0 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89308. Iteration 1 RMS(Cart)= 0.07141089 RMS(Int)= 0.00484067 Iteration 2 RMS(Cart)= 0.00514380 RMS(Int)= 0.00014060 Iteration 3 RMS(Cart)= 0.00002397 RMS(Int)= 0.00013976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84084 -0.00028 -0.00806 0.00000 -0.00806 2.83278 R2 2.61094 -0.04303 -0.04709 0.00000 -0.04701 2.56393 R3 2.04168 -0.00153 0.00559 0.00000 0.00559 2.04727 R4 2.84056 -0.00021 0.00465 0.00000 0.00468 2.84525 R5 2.07531 0.00271 0.01012 0.00000 0.01012 2.08544 R6 3.62290 -0.01496 -0.00928 0.00000 -0.00932 3.61359 R7 2.81205 -0.00706 0.00295 0.00000 0.00301 2.81506 R8 2.53988 -0.01267 -0.00939 0.00000 -0.00939 2.53049 R9 2.88670 0.00241 0.00338 0.00000 0.00340 2.89009 R10 2.49482 0.01771 0.02247 0.00000 0.02247 2.51730 R11 2.87201 0.00530 -0.02601 0.00000 -0.02594 2.84607 R12 2.08492 0.00396 0.00375 0.00000 0.00375 2.08867 R13 2.61091 0.03361 0.16525 0.00000 0.16521 2.77612 R14 2.04393 -0.00363 -0.00314 0.00000 -0.00314 2.04078 R15 2.04201 -0.00089 -0.00178 0.00000 -0.00178 2.04022 R16 2.04306 -0.00083 -0.00131 0.00000 -0.00131 2.04174 R17 2.04396 0.00057 -0.00074 0.00000 -0.00074 2.04323 R18 2.04518 0.00054 -0.00125 0.00000 -0.00125 2.04393 R19 3.22586 -0.00125 -0.06810 0.00000 -0.06825 3.15761 R20 2.72687 0.00620 0.01294 0.00000 0.01294 2.73981 A1 2.00997 0.00616 0.01319 0.00000 0.01334 2.02330 A2 2.05716 0.00049 0.01344 0.00000 0.01336 2.07052 A3 2.21332 -0.00655 -0.02767 0.00000 -0.02773 2.18559 A4 1.91281 -0.00193 0.04139 0.00000 0.04168 1.95450 A5 1.92453 0.00432 0.05464 0.00000 0.05521 1.97974 A6 1.80484 0.00560 -0.02192 0.00000 -0.02202 1.78283 A7 1.93728 0.00162 0.04879 0.00000 0.04946 1.98675 A8 1.84972 -0.00136 -0.03742 0.00000 -0.03739 1.81232 A9 2.02779 -0.00817 -0.09886 0.00000 -0.09910 1.92869 A10 1.96686 0.00019 -0.00405 0.00000 -0.00399 1.96287 A11 2.13372 0.00115 0.00438 0.00000 0.00436 2.13809 A12 2.18228 -0.00128 -0.00096 0.00000 -0.00098 2.18130 A13 1.96222 -0.00345 -0.00216 0.00000 -0.00210 1.96012 A14 2.19916 -0.00055 -0.00968 0.00000 -0.00972 2.18944 A15 2.12176 0.00402 0.01181 0.00000 0.01178 2.13353 A16 1.89862 -0.00400 -0.00535 0.00000 -0.00537 1.89325 A17 1.98519 -0.00071 0.01476 0.00000 0.01520 2.00038 A18 1.90686 -0.00055 -0.04397 0.00000 -0.04392 1.86295 A19 1.94531 0.00461 0.07079 0.00000 0.07078 2.01609 A20 1.83125 0.00572 0.04775 0.00000 0.04785 1.87910 A21 1.89001 -0.00460 -0.09000 0.00000 -0.08993 1.80008 A22 1.99811 0.00415 0.01168 0.00000 0.01202 2.01012 A23 2.21357 -0.00489 -0.02555 0.00000 -0.02553 2.18805 A24 2.07062 0.00089 0.01359 0.00000 0.01362 2.08425 A25 2.17164 -0.00118 -0.01673 0.00000 -0.01673 2.15491 A26 2.17140 -0.00191 -0.01834 0.00000 -0.01834 2.15306 A27 1.94015 0.00310 0.03502 0.00000 0.03502 1.97517 A28 2.16956 -0.00092 -0.01642 0.00000 -0.01641 2.15315 A29 2.16748 -0.00054 -0.01272 0.00000 -0.01272 2.15476 A30 1.94609 0.00146 0.02913 0.00000 0.02914 1.97523 A31 1.64105 0.00795 0.04656 0.00000 0.04654 1.68758 A32 1.82295 0.00497 0.12536 0.00000 0.12537 1.94833 A33 2.11099 -0.01747 -0.05490 0.00000 -0.05484 2.05615 A34 3.46400 0.01292 0.17192 0.00000 0.17191 3.63591 A35 4.21899 0.01179 0.12947 0.00000 0.12942 4.34841 D1 0.98485 -0.00228 -0.11172 0.00000 -0.11163 0.87322 D2 3.12244 0.00130 0.02921 0.00000 0.02898 -3.13177 D3 -0.98149 -0.00267 -0.07434 0.00000 -0.07446 -1.05595 D4 -2.23077 -0.00124 -0.12604 0.00000 -0.12590 -2.35667 D5 -0.09318 0.00234 0.01489 0.00000 0.01470 -0.07847 D6 2.08607 -0.00163 -0.08866 0.00000 -0.08873 1.99734 D7 -0.11972 0.00392 0.11346 0.00000 0.11345 -0.00627 D8 3.06795 -0.00012 0.02495 0.00000 0.02485 3.09280 D9 3.10364 0.00235 0.12660 0.00000 0.12658 -3.05297 D10 0.00812 -0.00169 0.03809 0.00000 0.03798 0.04610 D11 -0.82507 0.00371 0.06621 0.00000 0.06608 -0.75899 D12 2.34253 0.00152 0.08444 0.00000 0.08427 2.42680 D13 -2.95505 -0.00148 -0.07873 0.00000 -0.07854 -3.03359 D14 0.21255 -0.00367 -0.06050 0.00000 -0.06034 0.15220 D15 1.11188 0.00863 0.03956 0.00000 0.03961 1.15148 D16 -2.00371 0.00644 0.05779 0.00000 0.05780 -1.94591 D17 1.02535 -0.00646 0.01871 0.00000 0.01876 1.04411 D18 -0.98653 -0.00617 -0.00386 0.00000 -0.00401 -0.99054 D19 3.13606 -0.00172 0.01953 0.00000 0.01959 -3.12753 D20 -0.11624 0.00013 -0.02342 0.00000 -0.02347 -0.13971 D21 3.03601 -0.00197 -0.02038 0.00000 -0.02045 3.01557 D22 2.99849 0.00244 -0.04209 0.00000 -0.04210 2.95639 D23 -0.13244 0.00034 -0.03904 0.00000 -0.03908 -0.17152 D24 -0.03104 0.00139 -0.01049 0.00000 -0.01047 -0.04150 D25 3.11242 0.00189 -0.00058 0.00000 -0.00055 3.11187 D26 3.13986 -0.00110 0.01011 0.00000 0.01008 -3.13324 D27 0.00014 -0.00061 0.02002 0.00000 0.01999 0.02013 D28 0.95123 -0.00232 0.01065 0.00000 0.01064 0.96188 D29 3.13063 0.00012 0.11310 0.00000 0.11303 -3.03953 D30 -1.03864 -0.00666 -0.01970 0.00000 -0.01984 -1.05848 D31 -2.20048 -0.00035 0.00756 0.00000 0.00759 -2.19289 D32 -0.02108 0.00209 0.11001 0.00000 0.10997 0.08889 D33 2.09283 -0.00469 -0.02278 0.00000 -0.02289 2.06993 D34 3.13356 0.00122 -0.00595 0.00000 -0.00594 3.12762 D35 0.00410 0.00059 -0.02836 0.00000 -0.02834 -0.02425 D36 0.00353 -0.00101 -0.00252 0.00000 -0.00254 0.00099 D37 -3.12593 -0.00164 -0.02493 0.00000 -0.02494 3.13231 D38 -0.83720 -0.00401 -0.06573 0.00000 -0.06570 -0.90290 D39 2.26238 -0.00050 0.01627 0.00000 0.01612 2.27850 D40 -3.03984 -0.00343 -0.13633 0.00000 -0.13624 3.10711 D41 0.05974 0.00008 -0.05433 0.00000 -0.05441 0.00533 D42 1.20162 -0.00358 -0.09483 0.00000 -0.09466 1.10695 D43 -1.98199 -0.00006 -0.01284 0.00000 -0.01284 -1.99483 D44 1.06857 0.00245 0.05102 0.00000 0.05122 1.11979 D45 -0.96459 0.00435 0.05458 0.00000 0.05457 -0.91003 D46 -3.04383 -0.00177 -0.00522 0.00000 -0.00566 -3.04949 D47 -0.06825 0.00346 -0.03427 0.00000 -0.03436 -0.10262 D48 1.99594 -0.00833 -0.16374 0.00000 -0.16379 1.83216 Item Value Threshold Converged? Maximum Force 0.043033 0.000450 NO RMS Force 0.007280 0.000300 NO Maximum Displacement 0.314176 0.001800 NO RMS Displacement 0.071726 0.001200 NO Predicted change in Energy=-4.305071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.358927 -1.656382 0.058292 2 6 0 -3.017165 -1.628895 -0.609578 3 6 0 -2.193389 -0.447348 -0.171070 4 6 0 -2.988102 0.811390 -0.115349 5 6 0 -4.390197 0.639105 -0.701375 6 6 0 -5.068644 -0.500984 0.011480 7 1 0 -0.327624 -1.463849 0.026203 8 1 0 -4.720161 -2.595821 0.459111 9 1 0 -2.480252 -2.591525 -0.555477 10 6 0 -0.881450 -0.538710 0.081125 11 6 0 -2.557334 1.976294 0.366230 12 1 0 -4.977297 1.572847 -0.772584 13 1 0 -6.065442 -0.363388 0.403552 14 1 0 -3.159941 2.873936 0.378845 15 1 0 -1.573414 2.118177 0.792419 16 1 0 -0.271903 0.305083 0.370648 17 16 0 -3.477067 -1.219214 -2.419900 18 8 0 -4.216267 0.246110 -2.106165 19 8 0 -4.435711 -2.222124 -2.840888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499043 0.000000 3 C 2.490768 1.505639 0.000000 4 C 2.828288 2.490000 1.489663 0.000000 5 C 2.418126 2.652823 2.507503 1.529372 0.000000 6 C 1.356773 2.422078 2.881543 2.463141 1.506073 7 H 4.036025 2.768589 2.133839 3.503555 4.632093 8 H 1.083370 2.230972 3.376039 3.865115 3.452586 9 H 2.186463 1.103567 2.197170 3.468639 3.755815 10 C 3.652746 2.495366 1.339079 2.509852 3.782969 11 C 4.066558 3.763114 2.509021 1.332096 2.507437 12 H 3.391262 3.757638 3.491870 2.229052 1.105275 13 H 2.168694 3.452525 3.915359 3.334573 2.243279 14 H 4.697244 4.612250 3.502507 2.127875 2.770356 15 H 4.748191 4.253299 2.809732 2.129102 3.514731 16 H 4.544081 3.498225 2.133475 2.805401 4.268624 17 S 2.666501 1.912228 2.702007 3.110209 2.690815 18 O 2.885256 2.682026 2.884010 2.406508 1.469058 19 O 2.954860 2.709785 3.912258 4.327394 3.572984 6 7 8 9 10 6 C 0.000000 7 H 4.837829 0.000000 8 H 2.170289 4.556659 0.000000 9 H 3.375140 2.498762 2.458983 0.000000 10 C 4.187942 1.079640 4.371530 2.678709 0.000000 11 C 3.545339 4.113613 5.058723 4.660521 3.035641 12 H 2.218981 5.610619 4.354421 4.860490 4.686518 13 H 1.079935 5.854567 2.607034 4.328731 5.196967 14 H 3.894636 5.192567 5.688494 5.586251 4.114159 15 H 4.436947 3.869107 5.677577 4.982015 2.836159 16 H 4.877240 1.803017 5.311315 3.758305 1.080443 17 S 2.993423 3.995279 3.424767 2.520506 3.668166 18 O 2.401898 4.753157 3.861492 3.670225 4.064626 19 O 3.391007 5.066712 3.333249 3.030409 4.899471 11 12 13 14 15 11 C 0.000000 12 H 2.704790 0.000000 13 H 4.216909 2.513237 0.000000 14 H 1.081229 2.514240 4.350036 0.000000 15 H 1.081603 3.785900 5.146619 1.805348 0.000000 16 H 2.831282 5.005491 5.832069 3.865208 2.271372 17 S 4.338168 3.572107 3.924794 4.968644 5.008100 18 O 3.443593 2.029246 3.176415 3.767834 4.346389 19 O 5.607193 4.355801 4.078886 6.161501 6.342859 16 17 18 19 16 H 0.000000 17 S 4.514833 0.000000 18 O 4.657906 1.670934 0.000000 19 O 5.834212 1.449847 2.584599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558881 0.131773 1.707496 2 6 0 -0.304502 -0.972819 0.726528 3 6 0 1.100601 -0.934919 0.186899 4 6 0 1.538673 0.445036 -0.163692 5 6 0 0.395284 1.456939 -0.075993 6 6 0 -0.207355 1.377898 1.301989 7 1 0 1.485686 -3.032468 0.259455 8 1 0 -1.074558 -0.102600 2.630988 9 1 0 -0.614343 -1.966161 1.094128 10 6 0 1.830824 -2.042184 0.002862 11 6 0 2.770291 0.794483 -0.531773 12 1 0 0.652364 2.473469 -0.425577 13 1 0 -0.361394 2.285599 1.866444 14 1 0 3.048754 1.806465 -0.791400 15 1 0 3.594954 0.097264 -0.592456 16 1 0 2.830014 -2.033467 -0.408113 17 16 0 -1.380884 -0.444073 -0.762917 18 8 0 -0.628551 1.022731 -1.035867 19 8 0 -2.728567 -0.267753 -0.258221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6737265 0.9739575 0.8565455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8550493393 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002956 -0.001404 -0.001952 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.024617 0.011689 0.017031 Ang= 3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.328804866642E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9990 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 -0.003378242 0.013366015 -0.005020589 2 6 -0.007042342 0.001145685 -0.001473888 3 6 -0.000675907 0.000043325 -0.002860082 4 6 0.001342465 -0.003008420 -0.004389233 5 6 0.000924195 -0.006393423 -0.004527725 6 6 0.008437640 -0.012089556 0.000910080 7 1 0.000092042 0.000215306 0.000020711 8 1 0.000534755 0.001159464 0.001400951 9 1 -0.000286800 0.000864929 -0.000557751 10 6 -0.004749565 0.000568676 -0.000043594 11 6 -0.000090813 0.000432131 0.001298126 12 1 -0.000211073 0.000032478 -0.000546250 13 1 0.000609826 -0.000086402 -0.000086279 14 1 0.000177213 0.000283340 -0.000003154 15 1 0.000046339 0.000229229 0.000006796 16 1 -0.000032709 -0.000224100 0.000069374 17 16 0.008619546 -0.001186262 0.006756736 18 8 -0.001437681 0.009550844 0.010349725 19 8 -0.002878889 -0.004903257 -0.001303954 ------------------------------------------------------------------- Cartesian Forces: Max 0.013366015 RMS 0.004133331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014143874 RMS 0.002401582 Search for a local minimum. Step number 19 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 18 17 19 ITU= 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00051 0.00291 0.01190 0.01246 0.01482 Eigenvalues --- 0.01542 0.01792 0.02044 0.02163 0.02489 Eigenvalues --- 0.02791 0.04237 0.04709 0.04847 0.05294 Eigenvalues --- 0.05580 0.05919 0.07587 0.08315 0.08357 Eigenvalues --- 0.08707 0.10715 0.11135 0.11313 0.11629 Eigenvalues --- 0.11741 0.12199 0.14139 0.15273 0.16775 Eigenvalues --- 0.17753 0.24392 0.25829 0.26125 0.26451 Eigenvalues --- 0.26911 0.26981 0.27432 0.27737 0.27810 Eigenvalues --- 0.28900 0.30043 0.36935 0.40447 0.44682 Eigenvalues --- 0.50587 0.54371 0.60144 0.64226 0.68167 Eigenvalues --- 1.00263 RFO step: Lambda=-8.24630887D-03 EMin=-5.11187620D-04 Quartic linear search produced a step of -0.00550. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.09899616 RMS(Int)= 0.00953162 Iteration 2 RMS(Cart)= 0.01339819 RMS(Int)= 0.00348642 Iteration 3 RMS(Cart)= 0.00012929 RMS(Int)= 0.00348516 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00348516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83278 -0.00475 -0.00001 -0.09663 -0.09612 2.73666 R2 2.56393 -0.01414 -0.00003 -0.02549 -0.02757 2.53636 R3 2.04727 -0.00067 0.00000 -0.00259 -0.00259 2.04468 R4 2.84525 -0.00369 0.00000 -0.02516 -0.02334 2.82190 R5 2.08544 -0.00092 0.00001 -0.02786 -0.02785 2.05759 R6 3.61359 -0.00804 -0.00001 -0.21815 -0.21612 3.39746 R7 2.81506 -0.00493 0.00000 -0.08057 -0.07673 2.73832 R8 2.53049 -0.00462 -0.00001 0.01655 0.01655 2.54704 R9 2.89009 -0.00333 0.00000 -0.03074 -0.02940 2.86070 R10 2.51730 0.00134 0.00001 -0.01112 -0.01110 2.50619 R11 2.84607 -0.00125 -0.00002 -0.05763 -0.06000 2.78606 R12 2.08867 0.00017 0.00000 0.00375 0.00376 2.09242 R13 2.77612 -0.00981 0.00011 -0.11679 -0.11999 2.65612 R14 2.04078 -0.00061 0.00000 -0.00651 -0.00651 2.03427 R15 2.04022 -0.00014 0.00000 0.00111 0.00111 2.04133 R16 2.04174 -0.00017 0.00000 0.00729 0.00729 2.04903 R17 2.04323 0.00014 0.00000 -0.00136 -0.00136 2.04187 R18 2.04393 0.00007 0.00000 -0.00794 -0.00794 2.03599 R19 3.15761 0.00474 -0.00004 0.12888 0.12664 3.28425 R20 2.73981 0.00567 0.00001 -0.02295 -0.02295 2.71687 A1 2.02330 0.00204 0.00001 0.04943 0.04465 2.06796 A2 2.07052 -0.00056 0.00001 -0.03586 -0.04246 2.02806 A3 2.18559 -0.00141 -0.00002 0.00302 -0.00386 2.18173 A4 1.95450 -0.00082 0.00003 0.02741 0.02539 1.97989 A5 1.97974 0.00089 0.00003 -0.01042 -0.01461 1.96514 A6 1.78283 0.00206 -0.00001 0.03710 0.04259 1.82542 A7 1.98675 -0.00007 0.00003 -0.02840 -0.02292 1.96382 A8 1.81232 -0.00121 -0.00002 -0.11157 -0.11458 1.69774 A9 1.92869 -0.00083 -0.00006 0.08795 0.08431 2.01300 A10 1.96287 0.00061 0.00000 0.06434 0.05810 2.02097 A11 2.13809 0.00030 0.00000 -0.02787 -0.02767 2.11041 A12 2.18130 -0.00087 0.00000 -0.03172 -0.03168 2.14962 A13 1.96012 -0.00123 0.00000 -0.01166 -0.02437 1.93575 A14 2.18944 0.00056 -0.00001 0.00080 -0.00509 2.18435 A15 2.13353 0.00069 0.00001 0.01384 0.00593 2.13947 A16 1.89325 -0.00059 0.00000 0.13174 0.12798 2.02123 A17 2.00038 -0.00001 0.00001 -0.00784 -0.00764 1.99274 A18 1.86295 -0.00078 -0.00003 -0.23358 -0.23414 1.62881 A19 2.01609 0.00076 0.00005 -0.01560 -0.02010 1.99599 A20 1.87910 0.00157 0.00003 0.03214 0.04000 1.91910 A21 1.80008 -0.00096 -0.00006 0.06541 0.06151 1.86159 A22 2.01012 0.00088 0.00001 -0.01278 -0.01540 1.99473 A23 2.18805 -0.00051 -0.00002 0.01354 0.01264 2.20069 A24 2.08425 -0.00036 0.00001 0.00271 0.00222 2.08646 A25 2.15491 0.00018 -0.00001 0.02755 0.02751 2.18242 A26 2.15306 0.00002 -0.00001 -0.00379 -0.00383 2.14923 A27 1.97517 -0.00020 0.00002 -0.02363 -0.02363 1.95153 A28 2.15315 0.00023 -0.00001 0.01238 0.01158 2.16474 A29 2.15476 0.00010 -0.00001 0.02346 0.02266 2.17743 A30 1.97523 -0.00033 0.00002 -0.03522 -0.03598 1.93924 A31 1.68758 -0.00189 0.00003 -0.02524 -0.02638 1.66120 A32 1.94833 0.00268 0.00008 0.00558 0.00625 1.95457 A33 2.05615 -0.00078 -0.00004 0.02287 0.01473 2.07088 A34 3.63591 0.00079 0.00011 -0.01966 -0.02014 3.61578 A35 4.34841 0.00097 0.00009 0.17653 0.17667 4.52508 D1 0.87322 -0.00035 -0.00007 -0.12745 -0.13003 0.74319 D2 -3.13177 -0.00040 0.00002 -0.15193 -0.15259 2.99883 D3 -1.05595 0.00030 -0.00005 -0.02926 -0.02995 -1.08590 D4 -2.35667 0.00030 -0.00008 0.06657 0.06447 -2.29220 D5 -0.07847 0.00024 0.00001 0.04209 0.04191 -0.03656 D6 1.99734 0.00095 -0.00006 0.16475 0.16456 2.16190 D7 -0.00627 -0.00010 0.00007 0.03549 0.03856 0.03229 D8 3.09280 0.00004 0.00002 0.13151 0.13655 -3.05384 D9 -3.05297 -0.00086 0.00008 -0.17103 -0.17272 3.05750 D10 0.04610 -0.00072 0.00003 -0.07502 -0.07473 -0.02863 D11 -0.75899 0.00095 0.00004 -0.00417 -0.00573 -0.76472 D12 2.42680 -0.00010 0.00006 -0.11653 -0.11873 2.30808 D13 -3.03359 0.00051 -0.00005 0.01103 0.01257 -3.02102 D14 0.15220 -0.00054 -0.00004 -0.10132 -0.10043 0.05177 D15 1.15148 0.00235 0.00003 -0.00786 -0.00688 1.14460 D16 -1.94591 0.00131 0.00004 -0.12022 -0.11988 -2.06579 D17 1.04411 -0.00226 0.00001 -0.02443 -0.02206 1.02205 D18 -0.99054 -0.00171 0.00000 -0.02797 -0.02227 -1.01281 D19 -3.12753 -0.00045 0.00001 0.02621 0.03457 -3.09296 D20 -0.13971 0.00014 -0.00002 0.17979 0.18033 0.04062 D21 3.01557 -0.00116 -0.00001 -0.06493 -0.06123 2.95434 D22 2.95639 0.00125 -0.00003 0.29565 0.29633 -3.03046 D23 -0.17152 -0.00005 -0.00003 0.05093 0.05478 -0.11674 D24 -0.04150 0.00064 -0.00001 0.10046 0.09780 0.05630 D25 3.11187 0.00071 0.00000 0.08627 0.08361 -3.08771 D26 -3.13324 -0.00058 0.00001 -0.02873 -0.02606 3.12388 D27 0.02013 -0.00051 0.00001 -0.04293 -0.04025 -0.02012 D28 0.96188 -0.00143 0.00001 -0.22103 -0.22237 0.73951 D29 -3.03953 -0.00091 0.00007 -0.13157 -0.13050 3.11316 D30 -1.05848 -0.00257 -0.00001 -0.20316 -0.19290 -1.25138 D31 -2.19289 -0.00018 0.00000 0.01457 0.01180 -2.18109 D32 0.08889 0.00035 0.00007 0.10403 0.10367 0.19256 D33 2.06993 -0.00131 -0.00001 0.03244 0.04128 2.11121 D34 3.12762 0.00059 0.00000 0.07828 0.07861 -3.07696 D35 -0.02425 0.00076 -0.00002 0.15838 0.15865 0.13440 D36 0.00099 -0.00082 0.00000 -0.18920 -0.18949 -0.18850 D37 3.13231 -0.00065 -0.00002 -0.10911 -0.10946 3.02286 D38 -0.90290 -0.00003 -0.00004 0.09259 0.09768 -0.80522 D39 2.27850 -0.00016 0.00001 0.00239 0.00635 2.28485 D40 3.10711 -0.00013 -0.00009 -0.00300 -0.00138 3.10573 D41 0.00533 -0.00026 -0.00004 -0.09319 -0.09270 -0.08738 D42 1.10695 -0.00042 -0.00006 -0.09715 -0.09478 1.01218 D43 -1.99483 -0.00055 -0.00001 -0.18735 -0.18610 -2.18093 D44 1.11979 0.00133 0.00003 0.11553 0.11147 1.23126 D45 -0.91003 0.00163 0.00004 0.06463 0.06408 -0.84595 D46 -3.04949 0.00050 0.00000 0.03271 0.03018 -3.01931 D47 -0.10262 0.00073 -0.00002 -0.02497 -0.02489 -0.12751 D48 1.83216 -0.00024 -0.00011 -0.20150 -0.20156 1.63060 Item Value Threshold Converged? Maximum Force 0.014144 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.347068 0.001800 NO RMS Displacement 0.108462 0.001200 NO Predicted change in Energy=-7.708997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.370283 -1.680015 -0.065956 2 6 0 -3.058029 -1.631970 -0.676615 3 6 0 -2.260363 -0.434513 -0.276951 4 6 0 -2.976980 0.824877 -0.264208 5 6 0 -4.434517 0.620756 -0.618554 6 6 0 -5.087770 -0.547582 -0.000601 7 1 0 -0.421058 -1.482606 0.140225 8 1 0 -4.648830 -2.618705 0.394476 9 1 0 -2.504885 -2.561668 -0.553163 10 6 0 -0.978942 -0.557763 0.122335 11 6 0 -2.518511 1.959189 0.247656 12 1 0 -5.040453 1.547261 -0.597112 13 1 0 -6.037759 -0.426275 0.490963 14 1 0 -3.090717 2.874311 0.298949 15 1 0 -1.514478 2.108573 0.608759 16 1 0 -0.382017 0.279594 0.466167 17 16 0 -3.368086 -1.141349 -2.378219 18 8 0 -4.153359 0.354284 -1.969680 19 8 0 -4.313248 -2.171698 -2.712951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448180 0.000000 3 C 2.459178 1.493286 0.000000 4 C 2.873165 2.492538 1.449057 0.000000 5 C 2.367074 2.640619 2.440745 1.513817 0.000000 6 C 1.342185 2.398487 2.843129 2.531514 1.474320 7 H 3.959528 2.764625 2.157679 3.467101 4.594316 8 H 1.082000 2.156741 3.305493 3.884225 3.400922 9 H 2.119999 1.088829 2.158906 3.431481 3.722309 10 C 3.577164 2.472821 1.347835 2.460339 3.725430 11 C 4.095267 3.747236 2.464074 1.326221 2.492549 12 H 3.338647 3.747510 3.429115 2.211466 1.107262 13 H 2.159281 3.419902 3.854670 3.391759 2.213072 14 H 4.744716 4.610788 3.459692 2.128441 2.779590 15 H 4.792104 4.245750 2.794300 2.132805 3.499503 16 H 4.475432 3.481532 2.142512 2.750385 4.209011 17 S 2.577037 1.797860 2.478304 2.913426 2.709006 18 O 2.794565 2.610932 2.659129 2.124608 1.405560 19 O 2.692877 2.452253 3.628531 4.094070 3.492707 6 7 8 9 10 6 C 0.000000 7 H 4.761544 0.000000 8 H 2.153672 4.385137 0.000000 9 H 3.321621 2.446936 2.344734 0.000000 10 C 4.110679 1.080227 4.217775 2.607765 0.000000 11 C 3.598142 4.031973 5.051428 4.591258 2.953138 12 H 2.178631 5.573381 4.300219 4.828492 4.630832 13 H 1.076490 5.725922 2.597148 4.258087 5.073934 14 H 3.973325 5.112241 5.710523 5.533459 4.033599 15 H 4.493873 3.783075 5.676022 4.913463 2.762743 16 H 4.800646 1.792516 5.158582 3.690308 1.084300 17 S 2.993816 3.891528 3.392746 2.468451 3.507329 18 O 2.358762 4.664326 3.830586 3.636862 3.909639 19 O 3.254915 4.874895 3.157298 2.843754 4.664893 11 12 13 14 15 11 C 0.000000 12 H 2.691377 0.000000 13 H 4.258491 2.464421 0.000000 14 H 1.080509 2.522986 4.428973 0.000000 15 H 1.077401 3.768514 5.186463 1.779569 0.000000 16 H 2.726425 4.943538 5.699674 3.754674 2.155914 17 S 4.150943 3.632875 3.983804 4.834221 4.787472 18 O 3.188264 2.023382 3.196092 3.553368 4.085287 19 O 5.389851 4.340076 4.035530 6.002360 6.098162 16 17 18 19 16 H 0.000000 17 S 4.361905 0.000000 18 O 4.490206 1.737951 0.000000 19 O 5.618736 1.437705 2.637915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751941 0.181836 1.603416 2 6 0 -0.456635 -0.911846 0.701263 3 6 0 0.949102 -0.903303 0.197542 4 6 0 1.463328 0.387204 -0.214684 5 6 0 0.439145 1.476966 0.020068 6 6 0 -0.292758 1.405464 1.297888 7 1 0 1.350451 -2.997095 0.530006 8 1 0 -1.245299 -0.082635 2.529363 9 1 0 -0.748340 -1.879224 1.107015 10 6 0 1.697540 -2.024117 0.214202 11 6 0 2.732471 0.648711 -0.497088 12 1 0 0.787494 2.492565 -0.250562 13 1 0 -0.373552 2.284999 1.913291 14 1 0 3.106224 1.631126 -0.747425 15 1 0 3.511313 -0.092378 -0.567697 16 1 0 2.735989 -2.048174 -0.096846 17 16 0 -1.254606 -0.453028 -0.843091 18 8 0 -0.386291 1.040737 -1.030627 19 8 0 -2.580222 -0.244014 -0.327290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7011205 1.0487055 0.9210351 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 356.4539032655 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.010770 0.029131 0.014300 Ang= 3.92 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) = -0.389374456881E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025562536 -0.006262650 0.032134858 2 6 0.034642970 0.004754925 0.003837736 3 6 0.045681768 -0.011459396 0.023551038 4 6 -0.007232152 0.008446902 0.048511261 5 6 0.000156082 0.023581704 -0.004410474 6 6 -0.001943848 -0.009692728 0.016477721 7 1 -0.002580811 -0.000179265 0.000320101 8 1 -0.006885954 -0.004032761 -0.001756582 9 1 0.006186058 -0.011369012 -0.001798678 10 6 -0.004080384 0.001326380 -0.003751146 11 6 0.005735081 0.017565053 -0.002134824 12 1 -0.002094031 0.001972040 -0.001678086 13 1 -0.003748578 -0.001491742 -0.001533344 14 1 -0.002428623 -0.000343534 0.001181511 15 1 0.003148292 -0.000586835 -0.001273423 16 1 -0.000838525 -0.000495674 -0.001812080 17 16 -0.009487090 0.018358281 -0.016752446 18 8 -0.010019498 -0.015140299 -0.062731189 19 8 -0.018648223 -0.014951388 -0.026381953 ------------------------------------------------------------------- Cartesian Forces: Max 0.062731189 RMS 0.016792445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054847171 RMS 0.012338657 Search for a local minimum. Step number 20 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 18 17 20 19 DE= 2.90D-02 DEPred=-7.71D-03 R=-3.76D+00 Trust test=-3.76D+00 RLast= 9.37D-01 DXMaxT set to 2.52D-01 ITU= -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87574. Iteration 1 RMS(Cart)= 0.09359606 RMS(Int)= 0.00554021 Iteration 2 RMS(Cart)= 0.00731578 RMS(Int)= 0.00037774 Iteration 3 RMS(Cart)= 0.00004111 RMS(Int)= 0.00037653 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73666 0.03883 0.08417 0.00000 0.08413 2.82079 R2 2.53636 0.00089 0.02414 0.00000 0.02439 2.56075 R3 2.04468 0.00452 0.00227 0.00000 0.00227 2.04695 R4 2.82190 0.02504 0.02044 0.00000 0.02026 2.84216 R5 2.05759 0.01265 0.02439 0.00000 0.02439 2.08198 R6 3.39746 0.05485 0.18927 0.00000 0.18907 3.58653 R7 2.73832 0.02901 0.06720 0.00000 0.06676 2.80508 R8 2.54704 -0.00874 -0.01449 0.00000 -0.01449 2.53255 R9 2.86070 0.02854 0.02574 0.00000 0.02562 2.88632 R10 2.50619 0.01560 0.00972 0.00000 0.00972 2.51592 R11 2.78606 0.02246 0.05255 0.00000 0.05280 2.83886 R12 2.09242 0.00276 -0.00329 0.00000 -0.00329 2.08913 R13 2.65612 0.05268 0.10508 0.00000 0.10541 2.76154 R14 2.03427 0.00244 0.00570 0.00000 0.00570 2.03997 R15 2.04133 -0.00117 -0.00097 0.00000 -0.00097 2.04036 R16 2.04903 -0.00142 -0.00638 0.00000 -0.00638 2.04265 R17 2.04187 0.00105 0.00119 0.00000 0.00119 2.04306 R18 2.03599 0.00243 0.00695 0.00000 0.00695 2.04295 R19 3.28425 -0.00201 -0.11091 0.00000 -0.11069 3.17356 R20 2.71687 0.02912 0.02009 0.00000 0.02009 2.73696 A1 2.06796 -0.00407 -0.03911 0.00000 -0.03858 2.02938 A2 2.02806 0.00584 0.03719 0.00000 0.03793 2.06599 A3 2.18173 -0.00119 0.00338 0.00000 0.00410 2.18583 A4 1.97989 -0.00397 -0.02224 0.00000 -0.02205 1.95784 A5 1.96514 0.00101 0.01279 0.00000 0.01326 1.97839 A6 1.82542 -0.00843 -0.03730 0.00000 -0.03794 1.78747 A7 1.96382 -0.00366 0.02007 0.00000 0.01949 1.98332 A8 1.69774 0.01919 0.10034 0.00000 0.10075 1.79849 A9 2.01300 -0.00256 -0.07383 0.00000 -0.07346 1.93954 A10 2.02097 -0.00779 -0.05088 0.00000 -0.05027 1.97069 A11 2.11041 0.00158 0.02423 0.00000 0.02426 2.13468 A12 2.14962 0.00642 0.02774 0.00000 0.02776 2.17738 A13 1.93575 0.00088 0.02134 0.00000 0.02282 1.95857 A14 2.18435 0.00280 0.00446 0.00000 0.00515 2.18951 A15 2.13947 -0.00161 -0.00520 0.00000 -0.00449 2.13498 A16 2.02123 -0.00975 -0.11208 0.00000 -0.11180 1.90943 A17 1.99274 -0.00057 0.00669 0.00000 0.00672 1.99946 A18 1.62881 0.02016 0.20505 0.00000 0.20519 1.83399 A19 1.99599 0.00153 0.01760 0.00000 0.01812 2.01411 A20 1.91910 -0.00395 -0.03503 0.00000 -0.03589 1.88321 A21 1.86159 -0.00399 -0.05387 0.00000 -0.05346 1.80813 A22 1.99473 0.00551 0.01348 0.00000 0.01378 2.00851 A23 2.20069 -0.00372 -0.01107 0.00000 -0.01101 2.18968 A24 2.08646 -0.00156 -0.00194 0.00000 -0.00186 2.08460 A25 2.18242 -0.00235 -0.02409 0.00000 -0.02409 2.15833 A26 2.14923 0.00055 0.00335 0.00000 0.00336 2.15258 A27 1.95153 0.00180 0.02070 0.00000 0.02070 1.97223 A28 2.16474 -0.00102 -0.01015 0.00000 -0.01006 2.15468 A29 2.17743 -0.00109 -0.01985 0.00000 -0.01976 2.15766 A30 1.93924 0.00210 0.03151 0.00000 0.03160 1.97084 A31 1.66120 0.00251 0.02310 0.00000 0.02326 1.68446 A32 1.95457 -0.00164 -0.00547 0.00000 -0.00555 1.94902 A33 2.07088 -0.00255 -0.01290 0.00000 -0.01203 2.05885 A34 3.61578 0.00088 0.01763 0.00000 0.01771 3.63349 A35 4.52508 -0.02777 -0.15471 0.00000 -0.15474 4.37034 D1 0.74319 0.01360 0.11388 0.00000 0.11422 0.85741 D2 2.99883 0.00582 0.13363 0.00000 0.13377 3.13260 D3 -1.08590 -0.00269 0.02623 0.00000 0.02631 -1.05959 D4 -2.29220 0.00793 -0.05646 0.00000 -0.05623 -2.34843 D5 -0.03656 0.00015 -0.03670 0.00000 -0.03667 -0.07324 D6 2.16190 -0.00836 -0.14411 0.00000 -0.14413 2.01776 D7 0.03229 0.00029 -0.03377 0.00000 -0.03409 -0.00180 D8 -3.05384 -0.00452 -0.11958 0.00000 -0.12014 3.10920 D9 3.05750 0.00694 0.15125 0.00000 0.15151 -3.07418 D10 -0.02863 0.00213 0.06544 0.00000 0.06546 0.03683 D11 -0.76472 -0.00681 0.00502 0.00000 0.00518 -0.75953 D12 2.30808 -0.00333 0.10397 0.00000 0.10421 2.41229 D13 -3.02102 -0.00141 -0.01101 0.00000 -0.01118 -3.03220 D14 0.05177 0.00208 0.08795 0.00000 0.08785 0.13963 D15 1.14460 -0.00778 0.00602 0.00000 0.00589 1.15049 D16 -2.06579 -0.00430 0.10498 0.00000 0.10492 -1.96087 D17 1.02205 0.00506 0.01932 0.00000 0.01908 1.04113 D18 -1.01281 0.00479 0.01950 0.00000 0.01891 -0.99390 D19 -3.09296 -0.00161 -0.03027 0.00000 -0.03120 -3.12416 D20 0.04062 -0.00542 -0.15792 0.00000 -0.15805 -0.11742 D21 2.95434 0.00413 0.05362 0.00000 0.05324 3.00758 D22 -3.03046 -0.00877 -0.25951 0.00000 -0.25966 2.99307 D23 -0.11674 0.00079 -0.04797 0.00000 -0.04837 -0.16511 D24 0.05630 -0.00252 -0.08565 0.00000 -0.08536 -0.02907 D25 -3.08771 -0.00275 -0.07322 0.00000 -0.07293 3.12254 D26 3.12388 0.00064 0.02282 0.00000 0.02254 -3.13677 D27 -0.02012 0.00041 0.03525 0.00000 0.03497 0.01484 D28 0.73951 0.01394 0.19474 0.00000 0.19498 0.93448 D29 3.11316 0.00453 0.11428 0.00000 0.11422 -3.05581 D30 -1.25138 0.00999 0.16893 0.00000 0.16793 -1.08345 D31 -2.18109 0.00401 -0.01034 0.00000 -0.01003 -2.19111 D32 0.19256 -0.00540 -0.09079 0.00000 -0.09078 0.10178 D33 2.11121 0.00006 -0.03615 0.00000 -0.03707 2.07414 D34 -3.07696 -0.00387 -0.06884 0.00000 -0.06893 3.13730 D35 0.13440 -0.00388 -0.13893 0.00000 -0.13902 -0.00462 D36 -0.18850 0.00714 0.16595 0.00000 0.16603 -0.02247 D37 3.02286 0.00713 0.09585 0.00000 0.09594 3.11880 D38 -0.80522 -0.01241 -0.08554 0.00000 -0.08612 -0.89135 D39 2.28485 -0.00804 -0.00556 0.00000 -0.00600 2.27885 D40 3.10573 -0.00206 0.00121 0.00000 0.00103 3.10676 D41 -0.08738 0.00231 0.08118 0.00000 0.08115 -0.00623 D42 1.01218 0.00495 0.08300 0.00000 0.08275 1.09492 D43 -2.18093 0.00932 0.16298 0.00000 0.16287 -2.01807 D44 1.23126 -0.00254 -0.09762 0.00000 -0.09726 1.13399 D45 -0.84595 0.00019 -0.05612 0.00000 -0.05603 -0.90197 D46 -3.01931 0.00332 -0.02643 0.00000 -0.02614 -3.04545 D47 -0.12751 -0.00394 0.02180 0.00000 0.02175 -0.10576 D48 1.63060 0.02383 0.17651 0.00000 0.17649 1.80709 Item Value Threshold Converged? Maximum Force 0.054847 0.000450 NO RMS Force 0.012339 0.000300 NO Maximum Displacement 0.305029 0.001800 NO RMS Displacement 0.095236 0.001200 NO Predicted change in Energy=-2.917356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.360485 -1.659788 0.042697 2 6 0 -3.022029 -1.629473 -0.617432 3 6 0 -2.201868 -0.445687 -0.183823 4 6 0 -2.986234 0.813532 -0.133468 5 6 0 -4.397210 0.637766 -0.691259 6 6 0 -5.071902 -0.506940 0.009621 7 1 0 -0.338286 -1.466947 0.039975 8 1 0 -4.711833 -2.599516 0.451095 9 1 0 -2.482161 -2.587798 -0.554370 10 6 0 -0.892716 -0.541614 0.086298 11 6 0 -2.552137 1.974766 0.351950 12 1 0 -4.987049 1.570845 -0.751514 13 1 0 -6.063650 -0.371235 0.413795 14 1 0 -3.150971 2.874746 0.369161 15 1 0 -1.565496 2.117473 0.770173 16 1 0 -0.284023 0.301094 0.382491 17 16 0 -3.463071 -1.209760 -2.415037 18 8 0 -4.208638 0.259557 -2.090159 19 8 0 -4.420527 -2.216318 -2.824674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492700 0.000000 3 C 2.486962 1.504005 0.000000 4 C 2.834945 2.490738 1.484385 0.000000 5 C 2.412218 2.652724 2.500178 1.527376 0.000000 6 C 1.355089 2.419763 2.877198 2.472677 1.502262 7 H 4.026820 2.767865 2.136819 3.498899 4.630268 8 H 1.083200 2.222199 3.367792 3.868889 3.447311 9 H 2.178484 1.101735 2.191919 3.464144 3.753720 10 C 3.643850 2.492519 1.340167 2.503505 3.778493 11 C 4.071332 3.761787 2.503664 1.331366 2.506022 12 H 3.385313 3.757834 3.485098 2.226829 1.105521 13 H 2.167683 3.449354 3.908458 3.342702 2.239698 14 H 4.704413 4.612806 3.497408 2.127999 2.771585 15 H 4.754880 4.252827 2.808000 2.129630 3.513391 16 H 4.536305 3.496229 2.134601 2.798348 4.264340 17 S 2.654870 1.897910 2.674464 3.086525 2.693952 18 O 2.873329 2.673088 2.856328 2.372719 1.461343 19 O 2.921498 2.678078 3.877071 4.298811 3.563398 6 7 8 9 10 6 C 0.000000 7 H 4.830078 0.000000 8 H 2.168738 4.536479 0.000000 9 H 3.369691 2.491134 2.445922 0.000000 10 C 4.180034 1.079713 4.353584 2.669018 0.000000 11 C 3.553205 4.104127 5.059463 4.652236 3.025957 12 H 2.214434 5.609424 4.349014 4.858770 4.682732 13 H 1.079507 5.841242 2.606537 4.321754 5.184095 14 H 3.905771 5.183615 5.693026 5.580287 4.105026 15 H 4.445319 3.858407 5.679016 4.973355 2.826846 16 H 4.869881 1.801730 5.293746 3.749028 1.080923 17 S 2.993536 3.982149 3.421336 2.514609 3.648263 18 O 2.396209 4.743196 3.858170 3.666988 4.046502 19 O 3.373350 5.043061 3.310946 3.008246 4.870713 11 12 13 14 15 11 C 0.000000 12 H 2.703624 0.000000 13 H 4.223537 2.507726 0.000000 14 H 1.081139 2.515403 4.361431 0.000000 15 H 1.081081 3.784357 5.153063 1.802222 0.000000 16 H 2.818946 5.001669 5.818685 3.852694 2.256480 17 S 4.315926 3.580723 3.932991 4.953014 4.981650 18 O 3.413185 2.029130 3.179426 3.742476 4.315037 19 O 5.580951 4.354486 4.073311 6.142580 6.313151 16 17 18 19 16 H 0.000000 17 S 4.496131 0.000000 18 O 4.638785 1.679377 0.000000 19 O 5.808093 1.448339 2.591210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583256 0.135628 1.695962 2 6 0 -0.322732 -0.966683 0.723753 3 6 0 1.082197 -0.930947 0.188094 4 6 0 1.529548 0.438412 -0.169860 5 6 0 0.400331 1.461313 -0.062989 6 6 0 -0.218722 1.380326 1.303395 7 1 0 1.470900 -3.029642 0.289980 8 1 0 -1.095808 -0.103303 2.619827 9 1 0 -0.628854 -1.957810 1.094936 10 6 0 1.815875 -2.040846 0.027198 11 6 0 2.766172 0.777927 -0.527666 12 1 0 0.668218 2.478675 -0.402677 13 1 0 -0.363814 2.284764 1.874601 14 1 0 3.056070 1.786936 -0.785971 15 1 0 3.585445 0.075360 -0.590340 16 1 0 2.820348 -2.036199 -0.372059 17 16 0 -1.365562 -0.444963 -0.773703 18 8 0 -0.599822 1.026534 -1.035710 19 8 0 -2.710176 -0.265303 -0.266337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6758610 0.9828564 0.8640228 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 351.4925461555 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000895 0.003428 0.001554 Ang= 0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 -0.009865 -0.025696 -0.012760 Ang= -3.48 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) = -0.333987712723E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9990 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 -0.005758014 0.011340561 -0.000449800 2 6 -0.002775409 0.001941496 -0.001936882 3 6 0.004840663 -0.001170117 -0.000105822 4 6 -0.000836087 -0.002033379 0.001585578 5 6 0.002011784 -0.003327612 -0.005899877 6 6 0.007532272 -0.011666400 0.002735031 7 1 -0.000235141 0.000179854 0.000086176 8 1 -0.000317666 0.000631867 0.000942099 9 1 0.000395226 -0.000627247 -0.000803668 10 6 -0.004763681 0.000686261 -0.000492443 11 6 0.000585637 0.002312221 0.000790686 12 1 -0.000409750 0.000182989 -0.000709327 13 1 0.000107426 -0.000279435 -0.000305734 14 1 -0.000156784 0.000206743 0.000114149 15 1 0.000428213 0.000100543 -0.000092597 16 1 -0.000169469 -0.000271766 -0.000162994 17 16 0.006318639 0.001466623 0.005390904 18 8 -0.002320267 0.006250423 0.003187877 19 8 -0.004477590 -0.005923623 -0.003873355 ------------------------------------------------------------------- Cartesian Forces: Max 0.011666400 RMS 0.003477218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012686253 RMS 0.001859020 Search for a local minimum. Step number 21 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 18 17 19 21 ITU= 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01750 0.00607 0.01150 0.01399 0.01493 Eigenvalues --- 0.01543 0.01795 0.02149 0.02364 0.02527 Eigenvalues --- 0.02995 0.04256 0.04733 0.04839 0.05186 Eigenvalues --- 0.05687 0.06007 0.07724 0.08320 0.08353 Eigenvalues --- 0.09668 0.10644 0.11177 0.11313 0.11538 Eigenvalues --- 0.11779 0.12201 0.13632 0.15115 0.16655 Eigenvalues --- 0.17735 0.21221 0.25847 0.25914 0.26460 Eigenvalues --- 0.26856 0.26978 0.27649 0.27743 0.28119 Eigenvalues --- 0.28852 0.29948 0.37024 0.43075 0.44599 Eigenvalues --- 0.51055 0.54503 0.59172 0.60336 0.68286 Eigenvalues --- 0.96706 RFO step: Lambda=-1.85753425D-02 EMin=-1.75035467D-02 I= 1 Eig= -1.75D-02 Dot1= -2.59D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.59D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.77D-04. Quartic linear search produced a step of -0.00205. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09586411 RMS(Int)= 0.00316807 Iteration 2 RMS(Cart)= 0.00451817 RMS(Int)= 0.00123854 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00123852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82079 -0.00007 0.00002 -0.05013 -0.04943 2.77137 R2 2.56075 -0.01269 0.00001 -0.04501 -0.04355 2.51720 R3 2.04695 -0.00009 0.00000 0.00000 0.00000 2.04695 R4 2.84216 -0.00064 0.00001 -0.00684 -0.00686 2.83530 R5 2.08198 0.00069 0.00001 -0.00643 -0.00642 2.07556 R6 3.58653 -0.00210 0.00006 -0.12304 -0.12349 3.46304 R7 2.80508 -0.00113 0.00002 -0.04286 -0.04326 2.76182 R8 2.53255 -0.00521 0.00000 0.00110 0.00110 2.53364 R9 2.88632 -0.00015 0.00001 -0.01118 -0.01154 2.87478 R10 2.51592 0.00286 0.00000 0.00232 0.00233 2.51824 R11 2.83886 0.00130 0.00001 -0.02891 -0.02834 2.81052 R12 2.08913 0.00041 0.00000 -0.00377 -0.00378 2.08536 R13 2.76154 -0.00389 0.00003 -0.08394 -0.08397 2.67757 R14 2.03997 -0.00025 0.00000 0.00086 0.00086 2.04083 R15 2.04036 -0.00028 0.00000 0.00242 0.00242 2.04279 R16 2.04265 -0.00035 0.00000 0.00275 0.00275 2.04540 R17 2.04306 0.00026 0.00000 0.00243 0.00243 2.04549 R18 2.04295 0.00037 0.00000 -0.00088 -0.00088 2.04207 R19 3.17356 0.00321 -0.00003 0.01638 0.01543 3.18900 R20 2.73696 0.00817 0.00001 0.01064 0.01065 2.74761 A1 2.02938 0.00116 -0.00001 0.00585 0.00337 2.03275 A2 2.06599 0.00026 0.00001 0.01076 0.01082 2.07681 A3 2.18583 -0.00143 0.00000 -0.02097 -0.02086 2.16497 A4 1.95784 -0.00114 -0.00001 -0.04688 -0.04773 1.91011 A5 1.97839 0.00076 0.00000 0.01915 0.02018 1.99857 A6 1.78747 0.00124 -0.00001 0.09049 0.08987 1.87734 A7 1.98332 -0.00032 0.00001 0.02374 0.02416 2.00748 A8 1.79849 0.00060 0.00003 -0.05407 -0.05313 1.74535 A9 1.93954 -0.00101 -0.00002 -0.03392 -0.03565 1.90389 A10 1.97069 -0.00041 -0.00002 0.01285 0.00854 1.97923 A11 2.13468 0.00050 0.00001 -0.00489 -0.00312 2.13155 A12 2.17738 -0.00007 0.00001 -0.00900 -0.00707 2.17031 A13 1.95857 -0.00123 0.00000 -0.03039 -0.03545 1.92313 A14 2.18951 0.00077 0.00000 0.02780 0.02812 2.21763 A15 2.13498 0.00046 0.00000 0.00405 0.00451 2.13949 A16 1.90943 -0.00164 -0.00003 -0.07186 -0.07509 1.83434 A17 1.99946 -0.00010 0.00000 0.00823 0.00930 2.00876 A18 1.83399 0.00131 0.00006 0.07146 0.07366 1.90766 A19 2.01411 0.00072 0.00000 0.01890 0.02006 2.03417 A20 1.88321 0.00139 -0.00001 0.04337 0.04420 1.92741 A21 1.80813 -0.00140 -0.00002 -0.05747 -0.05831 1.74982 A22 2.00851 0.00137 0.00000 -0.00247 -0.00477 2.00374 A23 2.18968 -0.00088 0.00000 -0.00394 -0.00331 2.18637 A24 2.08460 -0.00051 0.00000 0.00502 0.00548 2.09008 A25 2.15833 -0.00013 -0.00001 0.01043 0.01039 2.16872 A26 2.15258 0.00008 0.00000 0.00481 0.00478 2.15737 A27 1.97223 0.00005 0.00001 -0.01535 -0.01537 1.95686 A28 2.15468 0.00005 0.00000 -0.00098 -0.00127 2.15340 A29 2.15766 -0.00004 -0.00001 0.01230 0.01201 2.16967 A30 1.97084 -0.00001 0.00001 -0.01133 -0.01161 1.95923 A31 1.68446 -0.00111 0.00001 0.02093 0.01905 1.70352 A32 1.94902 0.00192 0.00000 -0.02647 -0.02553 1.92349 A33 2.05885 -0.00124 -0.00001 -0.03086 -0.03251 2.02634 A34 3.63349 0.00081 0.00000 -0.00555 -0.00648 3.62701 A35 4.37034 -0.00180 -0.00004 -0.00799 -0.00834 4.36200 D1 0.85741 0.00119 0.00003 0.06780 0.06662 0.92403 D2 3.13260 0.00037 0.00004 0.07583 0.07489 -3.07570 D3 -1.05959 0.00031 0.00001 0.10118 0.10298 -0.95661 D4 -2.34843 0.00101 -0.00002 -0.00318 -0.00442 -2.35285 D5 -0.07324 0.00020 -0.00001 0.00484 0.00385 -0.06939 D6 2.01776 0.00013 -0.00004 0.03020 0.03194 2.04970 D7 -0.00180 0.00003 -0.00001 -0.06761 -0.06655 -0.06836 D8 3.10920 -0.00048 -0.00003 -0.12118 -0.11972 2.98949 D9 -3.07418 0.00014 0.00004 0.00746 0.00709 -3.06709 D10 0.03683 -0.00037 0.00002 -0.04611 -0.04608 -0.00925 D11 -0.75953 0.00002 0.00000 0.06043 0.06119 -0.69834 D12 2.41229 -0.00054 0.00003 0.09683 0.09752 2.50982 D13 -3.03220 0.00028 0.00000 0.05487 0.05517 -2.97702 D14 0.13963 -0.00027 0.00003 0.09127 0.09150 0.23113 D15 1.15049 0.00130 0.00000 0.11826 0.11956 1.27005 D16 -1.96087 0.00074 0.00003 0.15466 0.15589 -1.80498 D17 1.04113 -0.00156 0.00001 -0.08567 -0.08739 0.95374 D18 -0.99390 -0.00098 0.00001 -0.04847 -0.04597 -1.03987 D19 -3.12416 -0.00044 -0.00001 -0.02673 -0.02804 3.13098 D20 -0.11742 -0.00047 -0.00005 -0.15934 -0.15847 -0.27589 D21 3.00758 -0.00050 0.00002 -0.06084 -0.06061 2.94697 D22 2.99307 0.00011 -0.00008 -0.19669 -0.19565 2.79742 D23 -0.16511 0.00008 -0.00001 -0.09819 -0.09778 -0.26290 D24 -0.02907 0.00022 -0.00003 -0.04389 -0.04374 -0.07281 D25 3.12254 0.00025 -0.00002 -0.02868 -0.02853 3.09401 D26 -3.13677 -0.00039 0.00001 -0.00347 -0.00363 -3.14040 D27 0.01484 -0.00037 0.00001 0.01174 0.01158 0.02642 D28 0.93448 0.00031 0.00006 0.15804 0.15483 1.08932 D29 -3.05581 -0.00028 0.00003 0.12569 0.12407 -2.93174 D30 -1.08345 -0.00122 0.00005 0.10425 0.10403 -0.97942 D31 -2.19111 0.00033 0.00000 0.06281 0.06188 -2.12923 D32 0.10178 -0.00026 -0.00003 0.03045 0.03111 0.13289 D33 2.07414 -0.00119 -0.00001 0.00902 0.01108 2.08522 D34 3.13730 0.00012 -0.00002 -0.03143 -0.03196 3.10534 D35 -0.00462 0.00024 -0.00004 -0.07967 -0.08021 -0.08483 D36 -0.02247 0.00007 0.00005 0.07622 0.07677 0.05430 D37 3.11880 0.00019 0.00003 0.02797 0.02851 -3.13588 D38 -0.89135 -0.00144 -0.00002 -0.04306 -0.04167 -0.93301 D39 2.27885 -0.00095 0.00000 0.00721 0.00847 2.28733 D40 3.10676 -0.00040 0.00000 -0.00418 -0.00363 3.10313 D41 -0.00623 0.00009 0.00002 0.04609 0.04652 0.04029 D42 1.09492 0.00000 0.00002 0.02731 0.02745 1.12238 D43 -2.01807 0.00048 0.00005 0.07757 0.07760 -1.94047 D44 1.13399 0.00096 -0.00003 -0.05895 -0.05829 1.07570 D45 -0.90197 0.00154 -0.00002 -0.03201 -0.03210 -0.93407 D46 -3.04545 0.00078 -0.00001 -0.04444 -0.04436 -3.08981 D47 -0.10576 0.00030 0.00001 0.06471 0.06411 -0.04165 D48 1.80709 0.00211 0.00005 0.07270 0.07245 1.87954 Item Value Threshold Converged? Maximum Force 0.012686 0.000450 NO RMS Force 0.001859 0.000300 NO Maximum Displacement 0.348925 0.001800 NO RMS Displacement 0.096903 0.001200 NO Predicted change in Energy=-5.721482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.351188 -1.592477 0.117165 2 6 0 -3.063885 -1.642007 -0.583657 3 6 0 -2.234493 -0.455608 -0.189070 4 6 0 -3.006879 0.779599 -0.072274 5 6 0 -4.358621 0.619719 -0.751606 6 6 0 -5.046072 -0.461771 0.003210 7 1 0 -0.333842 -1.446647 -0.131835 8 1 0 -4.733553 -2.495472 0.577290 9 1 0 -2.548655 -2.610056 -0.522318 10 6 0 -0.903819 -0.532328 -0.044084 11 6 0 -2.599898 1.934638 0.453144 12 1 0 -4.923669 1.556574 -0.895785 13 1 0 -6.060589 -0.316300 0.343668 14 1 0 -3.213720 2.825784 0.480052 15 1 0 -1.644757 2.080806 0.936958 16 1 0 -0.277587 0.316699 0.197848 17 16 0 -3.376791 -1.240262 -2.344045 18 8 0 -4.162041 0.233484 -2.100608 19 8 0 -4.320227 -2.239673 -2.818535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466545 0.000000 3 C 2.422116 1.500377 0.000000 4 C 2.733093 2.475669 1.461491 0.000000 5 C 2.376684 2.611505 2.446364 1.521269 0.000000 6 C 1.332046 2.380428 2.818153 2.388515 1.487264 7 H 4.027696 2.774066 2.144274 3.479202 4.566490 8 H 1.083198 2.205446 3.315668 3.758912 3.407485 9 H 2.166456 1.098336 2.202589 3.449967 3.709447 10 C 3.610301 2.487652 1.340747 2.478873 3.709914 11 C 3.952269 3.752683 2.501846 1.332596 2.504704 12 H 3.357130 3.713105 3.432199 2.226195 1.103524 13 H 2.145223 3.405535 3.865517 3.270954 2.229899 14 H 4.576740 4.595116 3.489146 2.129489 2.773897 15 H 4.635713 4.264450 2.837098 2.137070 3.514411 16 H 4.499521 3.494387 2.139076 2.781417 4.200968 17 S 2.670404 1.832560 2.562117 3.062289 2.638064 18 O 2.878962 2.650388 2.800761 2.397244 1.416908 19 O 3.006352 2.632543 3.800955 4.287520 3.528426 6 7 8 9 10 6 C 0.000000 7 H 4.815945 0.000000 8 H 2.136159 4.578248 0.000000 9 H 3.335926 2.532073 2.448683 0.000000 10 C 4.143124 1.080996 4.348207 2.692796 0.000000 11 C 3.453835 4.112213 4.918716 4.648483 3.034772 12 H 2.212892 5.538002 4.315689 4.810507 4.609567 13 H 1.079962 5.856570 2.562107 4.283098 5.175838 14 H 3.793799 5.188619 5.534900 5.567353 4.109414 15 H 4.348048 3.912000 5.532842 4.995068 2.887889 16 H 4.835530 1.794783 5.282795 3.773895 1.082379 17 S 2.983647 3.767759 3.456957 2.425043 3.450591 18 O 2.385569 4.621040 3.865872 3.630390 3.928329 19 O 3.413214 4.872218 3.430437 2.923741 4.720641 11 12 13 14 15 11 C 0.000000 12 H 2.713384 0.000000 13 H 4.129780 2.517238 0.000000 14 H 1.082425 2.535300 4.242164 0.000000 15 H 1.080618 3.792760 5.059415 1.795940 0.000000 16 H 2.841836 4.931471 5.819370 3.872470 2.351066 17 S 4.302071 3.508929 3.908999 4.953266 4.979399 18 O 3.443235 1.944800 3.143443 3.778775 4.356159 19 O 5.575687 4.297977 4.089957 6.145234 6.318893 16 17 18 19 16 H 0.000000 17 S 4.300048 0.000000 18 O 4.514289 1.687544 0.000000 19 O 5.654781 1.453972 2.580106 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472472 0.347786 1.692039 2 6 0 -0.385767 -0.835789 0.830419 3 6 0 0.993585 -0.929170 0.247494 4 6 0 1.542871 0.364287 -0.154015 5 6 0 0.434453 1.403111 -0.234721 6 6 0 -0.101532 1.506068 1.148780 7 1 0 1.198053 -3.061358 0.346889 8 1 0 -0.943098 0.256717 2.663397 9 1 0 -0.760140 -1.761214 1.288431 10 6 0 1.606204 -2.105345 0.050231 11 6 0 2.801036 0.628562 -0.504718 12 1 0 0.715516 2.350145 -0.726549 13 1 0 -0.231641 2.477554 1.602216 14 1 0 3.137359 1.606572 -0.824135 15 1 0 3.608353 -0.088568 -0.463488 16 1 0 2.582280 -2.203164 -0.407209 17 16 0 -1.350060 -0.486139 -0.688185 18 8 0 -0.571404 0.946739 -1.122191 19 8 0 -2.705596 -0.206179 -0.243014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7003261 1.0142837 0.8850166 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 353.8131342713 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998848 0.041910 -0.004795 0.022878 Ang= 5.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273791782500E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9992 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 -0.015800967 -0.021644996 0.003432682 2 6 0.018059641 -0.001251725 0.006331942 3 6 0.028792909 -0.007429902 0.006589504 4 6 0.003643275 0.018629269 -0.008316951 5 6 -0.008607485 0.019636039 0.008146995 6 6 -0.021705130 0.002329640 0.003629797 7 1 -0.001275858 0.000322444 -0.000751138 8 1 0.000836903 -0.001860217 0.003320620 9 1 0.003244105 -0.004347229 0.003416859 10 6 -0.001555656 -0.000423979 0.002219826 11 6 -0.001252277 0.000718908 0.004959705 12 1 -0.003646931 0.005680100 0.004803168 13 1 -0.000298283 0.001748703 0.003133821 14 1 -0.000008655 -0.000210820 -0.000968677 15 1 0.000705028 -0.001044387 -0.000431801 16 1 -0.001176924 -0.000151357 -0.000068335 17 16 -0.001406929 -0.004970332 -0.020860196 18 8 0.004454793 -0.002241152 -0.014173438 19 8 -0.003001557 -0.003489007 -0.004414383 ------------------------------------------------------------------- Cartesian Forces: Max 0.028792909 RMS 0.008763453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025257890 RMS 0.006190674 Search for a local minimum. Step number 22 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 18 17 19 22 21 ITU= 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84158. Iteration 1 RMS(Cart)= 0.08225667 RMS(Int)= 0.00206480 Iteration 2 RMS(Cart)= 0.00317212 RMS(Int)= 0.00016535 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00016532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77137 0.02526 0.04160 0.00000 0.04151 2.81288 R2 2.51720 0.02073 0.03665 0.00000 0.03646 2.55366 R3 2.04695 0.00267 0.00000 0.00000 0.00000 2.04695 R4 2.83530 0.01462 0.00577 0.00000 0.00578 2.84108 R5 2.07556 0.00554 0.00541 0.00000 0.00541 2.08096 R6 3.46304 0.02296 0.10393 0.00000 0.10400 3.56703 R7 2.76182 0.02088 0.03641 0.00000 0.03646 2.79828 R8 2.53364 -0.00381 -0.00092 0.00000 -0.00092 2.53272 R9 2.87478 0.01408 0.00971 0.00000 0.00975 2.88453 R10 2.51824 0.00077 -0.00196 0.00000 -0.00196 2.51629 R11 2.81052 0.01905 0.02385 0.00000 0.02378 2.83430 R12 2.08536 0.00606 0.00318 0.00000 0.00318 2.08853 R13 2.67757 0.02100 0.07067 0.00000 0.07068 2.74825 R14 2.04083 0.00150 -0.00072 0.00000 -0.00072 2.04011 R15 2.04279 -0.00088 -0.00204 0.00000 -0.00204 2.04075 R16 2.04540 -0.00081 -0.00232 0.00000 -0.00232 2.04308 R17 2.04549 -0.00019 -0.00204 0.00000 -0.00204 2.04344 R18 2.04207 0.00029 0.00074 0.00000 0.00074 2.04281 R19 3.18900 0.01098 -0.01299 0.00000 -0.01287 3.17613 R20 2.74761 0.00579 -0.00896 0.00000 -0.00896 2.73865 A1 2.03275 -0.00111 -0.00284 0.00000 -0.00250 2.03025 A2 2.07681 -0.00006 -0.00910 0.00000 -0.00912 2.06769 A3 2.16497 0.00162 0.01755 0.00000 0.01753 2.18251 A4 1.91011 0.00506 0.04017 0.00000 0.04030 1.95041 A5 1.99857 -0.00235 -0.01698 0.00000 -0.01713 1.98144 A6 1.87734 -0.00309 -0.07563 0.00000 -0.07557 1.80177 A7 2.00748 -0.00245 -0.02033 0.00000 -0.02039 1.98709 A8 1.74535 0.00159 0.04472 0.00000 0.04460 1.78996 A9 1.90389 0.00157 0.03000 0.00000 0.03024 1.93413 A10 1.97923 -0.00356 -0.00719 0.00000 -0.00663 1.97260 A11 2.13155 0.00140 0.00263 0.00000 0.00240 2.13395 A12 2.17031 0.00214 0.00595 0.00000 0.00571 2.17602 A13 1.92313 0.00352 0.02983 0.00000 0.03053 1.95366 A14 2.21763 -0.00324 -0.02367 0.00000 -0.02373 2.19390 A15 2.13949 -0.00009 -0.00380 0.00000 -0.00386 2.13563 A16 1.83434 0.00547 0.06319 0.00000 0.06364 1.89797 A17 2.00876 -0.00128 -0.00783 0.00000 -0.00797 2.00079 A18 1.90766 -0.00516 -0.06199 0.00000 -0.06230 1.84536 A19 2.03417 -0.00266 -0.01688 0.00000 -0.01703 2.01714 A20 1.92741 -0.00319 -0.03720 0.00000 -0.03733 1.89009 A21 1.74982 0.00588 0.04907 0.00000 0.04919 1.79901 A22 2.00374 -0.00255 0.00401 0.00000 0.00431 2.00805 A23 2.18637 0.00186 0.00279 0.00000 0.00271 2.18908 A24 2.09008 0.00084 -0.00461 0.00000 -0.00468 2.08541 A25 2.16872 -0.00084 -0.00875 0.00000 -0.00874 2.15998 A26 2.15737 -0.00045 -0.00403 0.00000 -0.00402 2.15335 A27 1.95686 0.00130 0.01294 0.00000 0.01294 1.96980 A28 2.15340 0.00010 0.00107 0.00000 0.00111 2.15452 A29 2.16967 -0.00130 -0.01010 0.00000 -0.01006 2.15960 A30 1.95923 0.00123 0.00977 0.00000 0.00981 1.96904 A31 1.70352 -0.00191 -0.01603 0.00000 -0.01578 1.68773 A32 1.92349 0.00138 0.02149 0.00000 0.02136 1.94485 A33 2.02634 0.00504 0.02736 0.00000 0.02758 2.05393 A34 3.62701 -0.00054 0.00546 0.00000 0.00558 3.63259 A35 4.36200 -0.00474 0.00702 0.00000 0.00706 4.36905 D1 0.92403 -0.00186 -0.05606 0.00000 -0.05591 0.86811 D2 -3.07570 -0.00271 -0.06303 0.00000 -0.06290 -3.13860 D3 -0.95661 -0.00448 -0.08667 0.00000 -0.08692 -1.04353 D4 -2.35285 0.00178 0.00372 0.00000 0.00388 -2.34897 D5 -0.06939 0.00093 -0.00324 0.00000 -0.00310 -0.07249 D6 2.04970 -0.00084 -0.02688 0.00000 -0.02713 2.02258 D7 -0.06836 0.00117 0.05601 0.00000 0.05588 -0.01248 D8 2.98949 0.00339 0.10075 0.00000 0.10056 3.09005 D9 -3.06709 -0.00251 -0.00596 0.00000 -0.00591 -3.07301 D10 -0.00925 -0.00029 0.03878 0.00000 0.03877 0.02952 D11 -0.69834 -0.00027 -0.05150 0.00000 -0.05160 -0.74994 D12 2.50982 -0.00011 -0.08207 0.00000 -0.08215 2.42766 D13 -2.97702 0.00050 -0.04643 0.00000 -0.04648 -3.02350 D14 0.23113 0.00066 -0.07701 0.00000 -0.07703 0.15410 D15 1.27005 -0.00127 -0.10062 0.00000 -0.10081 1.16924 D16 -1.80498 -0.00111 -0.13120 0.00000 -0.13137 -1.93635 D17 0.95374 0.00444 0.07355 0.00000 0.07379 1.02753 D18 -1.03987 -0.00078 0.03869 0.00000 0.03835 -1.00152 D19 3.13098 0.00055 0.02360 0.00000 0.02376 -3.12844 D20 -0.27589 0.00313 0.13336 0.00000 0.13326 -0.14263 D21 2.94697 0.00054 0.05101 0.00000 0.05098 2.99795 D22 2.79742 0.00293 0.16465 0.00000 0.16451 2.96194 D23 -0.26290 0.00034 0.08229 0.00000 0.08224 -0.18066 D24 -0.07281 0.00033 0.03681 0.00000 0.03679 -0.03602 D25 3.09401 -0.00010 0.02401 0.00000 0.02399 3.11800 D26 -3.14040 0.00073 0.00306 0.00000 0.00308 -3.13732 D27 0.02642 0.00030 -0.00974 0.00000 -0.00972 0.01670 D28 1.08932 -0.00208 -0.13031 0.00000 -0.12990 0.95942 D29 -2.93174 -0.00201 -0.10441 0.00000 -0.10420 -3.03594 D30 -0.97942 0.00123 -0.08755 0.00000 -0.08753 -1.06694 D31 -2.12923 0.00019 -0.05208 0.00000 -0.05197 -2.18121 D32 0.13289 0.00027 -0.02619 0.00000 -0.02628 0.10662 D33 2.08522 0.00350 -0.00932 0.00000 -0.00960 2.07562 D34 3.10534 0.00085 0.02690 0.00000 0.02698 3.13232 D35 -0.08483 0.00182 0.06751 0.00000 0.06758 -0.01725 D36 0.05430 -0.00217 -0.06461 0.00000 -0.06468 -0.01038 D37 -3.13588 -0.00119 -0.02400 0.00000 -0.02407 3.12324 D38 -0.93301 0.00323 0.03507 0.00000 0.03490 -0.89811 D39 2.28733 0.00108 -0.00713 0.00000 -0.00728 2.28004 D40 3.10313 0.00225 0.00305 0.00000 0.00298 3.10611 D41 0.04029 0.00010 -0.03915 0.00000 -0.03920 0.00108 D42 1.12238 -0.00137 -0.02311 0.00000 -0.02312 1.09925 D43 -1.94047 -0.00352 -0.06530 0.00000 -0.06531 -2.00577 D44 1.07570 0.00048 0.04906 0.00000 0.04897 1.12467 D45 -0.93407 -0.00135 0.02702 0.00000 0.02702 -0.90705 D46 -3.08981 -0.00012 0.03733 0.00000 0.03731 -3.05249 D47 -0.04165 -0.00262 -0.05395 0.00000 -0.05388 -0.09553 D48 1.87954 0.00213 -0.06097 0.00000 -0.06094 1.81860 Item Value Threshold Converged? Maximum Force 0.025258 0.000450 NO RMS Force 0.006191 0.000300 NO Maximum Displacement 0.293921 0.001800 NO RMS Displacement 0.081715 0.001200 NO Predicted change in Energy=-4.845870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.359243 -1.649536 0.054884 2 6 0 -3.028624 -1.631700 -0.612048 3 6 0 -2.207102 -0.447291 -0.184740 4 6 0 -2.989469 0.808462 -0.123767 5 6 0 -4.391903 0.635160 -0.700943 6 6 0 -5.068241 -0.500061 0.008550 7 1 0 -0.336813 -1.464112 0.013143 8 1 0 -4.715471 -2.583748 0.471623 9 1 0 -2.492474 -2.591503 -0.549157 10 6 0 -0.893753 -0.540386 0.065741 11 6 0 -2.559443 1.968792 0.367930 12 1 0 -4.978476 1.568969 -0.774512 13 1 0 -6.063979 -0.362699 0.402413 14 1 0 -3.160523 2.867485 0.386763 15 1 0 -1.577464 2.112176 0.796576 16 1 0 -0.281825 0.303236 0.353384 17 16 0 -3.449117 -1.214370 -2.404261 18 8 0 -4.201704 0.255636 -2.091915 19 8 0 -4.404660 -2.219809 -2.824144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488510 0.000000 3 C 2.476797 1.503434 0.000000 4 C 2.819566 2.488844 1.480787 0.000000 5 C 2.406694 2.646713 2.492292 1.526430 0.000000 6 C 1.351339 2.413667 2.868146 2.459885 1.499847 7 H 4.026919 2.768537 2.138005 3.495700 4.621755 8 H 1.083200 2.219502 3.359639 3.852358 3.441072 9 H 2.176464 1.101197 2.193600 3.462329 3.747296 10 C 3.638675 2.491593 1.340259 2.499465 3.769186 11 C 4.053341 3.760855 2.503406 1.331561 2.505788 12 H 3.380846 3.751346 3.477592 2.226654 1.105205 13 H 2.163989 3.442801 3.902231 3.331831 2.238070 14 H 4.685141 4.610606 3.496193 2.128257 2.771764 15 H 4.736969 4.255196 2.812525 2.130835 3.513575 16 H 4.530757 3.495846 2.135313 2.795400 4.256116 17 S 2.658024 1.887593 2.656555 3.082820 2.685312 18 O 2.874586 2.669861 2.847781 2.376707 1.454310 19 O 2.935315 2.670714 3.864910 4.297118 3.557948 6 7 8 9 10 6 C 0.000000 7 H 4.828647 0.000000 8 H 2.163477 4.542735 0.000000 9 H 3.364483 2.496812 2.446174 0.000000 10 C 4.175074 1.079916 4.352654 2.672282 0.000000 11 C 3.538143 4.104971 5.038336 4.652077 3.026848 12 H 2.214075 5.600448 4.343625 4.851857 4.673367 13 H 1.079579 5.845090 2.599292 4.316098 5.184222 14 H 3.888804 5.184174 5.669304 5.578780 4.105470 15 H 4.430608 3.865594 5.657242 4.977232 2.835077 16 H 4.865591 1.800641 5.292058 3.752474 1.081153 17 S 2.992233 3.948753 3.427762 2.500615 3.617326 18 O 2.394560 4.725059 3.859764 3.661663 4.028855 19 O 3.379649 5.016837 3.330335 2.995026 4.847511 11 12 13 14 15 11 C 0.000000 12 H 2.704951 0.000000 13 H 4.209373 2.508946 0.000000 14 H 1.081343 2.517868 4.343316 0.000000 15 H 1.081008 3.785535 5.138988 1.801254 0.000000 16 H 2.821671 4.993271 5.820582 3.855307 2.268780 17 S 4.313825 3.569593 3.929411 4.953246 4.981401 18 O 3.418006 2.015879 3.173654 3.748287 4.321661 19 O 5.580192 4.345698 4.075888 6.143155 6.314170 16 17 18 19 16 H 0.000000 17 S 4.465364 0.000000 18 O 4.620304 1.680734 0.000000 19 O 5.784480 1.449231 2.589436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567044 0.170031 1.697431 2 6 0 -0.332965 -0.947167 0.742057 3 6 0 1.068521 -0.930644 0.198109 4 6 0 1.531764 0.427414 -0.167699 5 6 0 0.404936 1.454231 -0.090938 6 6 0 -0.202026 1.402230 1.279621 7 1 0 1.430285 -3.035347 0.300181 8 1 0 -1.073747 -0.045792 2.630165 9 1 0 -0.649421 -1.928909 1.127639 10 6 0 1.784571 -2.051253 0.031369 11 6 0 2.771886 0.755467 -0.524818 12 1 0 0.674496 2.462188 -0.455407 13 1 0 -0.345883 2.318468 1.832164 14 1 0 3.068755 1.760015 -0.793244 15 1 0 3.589841 0.050191 -0.570790 16 1 0 2.785282 -2.062335 -0.377711 17 16 0 -1.362404 -0.453224 -0.761034 18 8 0 -0.595568 1.014143 -1.050278 19 8 0 -2.709307 -0.257737 -0.263129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6788805 0.9877239 0.8672636 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 351.8391858662 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006791 -0.000656 0.003291 Ang= 0.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999182 -0.035123 0.004122 -0.019597 Ang= -4.63 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) = -0.336044957257E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9990 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 -0.007226951 0.006236645 -0.000331692 2 6 0.000413247 0.001766084 -0.000854338 3 6 0.008428159 -0.002069760 0.000973033 4 6 -0.000263507 0.000979277 -0.000204359 5 6 0.000563752 0.000028499 -0.003840663 6 6 0.003096607 -0.009565328 0.003057671 7 1 -0.000391519 0.000208293 -0.000055213 8 1 -0.000130796 0.000231640 0.001295225 9 1 0.000847171 -0.001159957 -0.000184280 10 6 -0.004276181 0.000502731 -0.000028839 11 6 0.000316334 0.002065206 0.001474365 12 1 -0.000851414 0.000929115 0.000143473 13 1 0.000060802 0.000010901 0.000250607 14 1 -0.000141136 0.000131687 -0.000049574 15 1 0.000465177 -0.000077993 -0.000150364 16 1 -0.000326088 -0.000257487 -0.000164683 17 16 0.005020797 0.000428233 0.001750502 18 8 -0.001363131 0.005133336 0.000860242 19 8 -0.004241322 -0.005521121 -0.003941112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565328 RMS 0.002812207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007768753 RMS 0.001552989 Search for a local minimum. Step number 23 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 18 17 19 22 21 23 ITU= 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.01004 0.01292 0.01487 0.01542 Eigenvalues --- 0.01777 0.02015 0.02166 0.02460 0.02728 Eigenvalues --- 0.03386 0.04567 0.04750 0.04830 0.05250 Eigenvalues --- 0.05674 0.06623 0.07887 0.08323 0.08545 Eigenvalues --- 0.10018 0.11142 0.11301 0.11477 0.11734 Eigenvalues --- 0.12195 0.12366 0.14442 0.15105 0.16812 Eigenvalues --- 0.18016 0.22937 0.25855 0.26122 0.26462 Eigenvalues --- 0.26892 0.26978 0.27647 0.27744 0.28134 Eigenvalues --- 0.29913 0.30554 0.37504 0.43557 0.45111 Eigenvalues --- 0.52982 0.55929 0.60290 0.62708 0.70313 Eigenvalues --- 1.00270 RFO step: Lambda=-7.38417254D-04 EMin= 5.21548668D-03 Quartic linear search produced a step of -0.00065. Iteration 1 RMS(Cart)= 0.01491357 RMS(Int)= 0.00013018 Iteration 2 RMS(Cart)= 0.00015909 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81288 0.00374 0.00001 0.00891 0.00892 2.82180 R2 2.55366 -0.00761 0.00000 -0.01574 -0.01572 2.53794 R3 2.04695 0.00034 0.00000 0.00116 0.00116 2.04811 R4 2.84108 0.00157 0.00000 0.00508 0.00508 2.84616 R5 2.08096 0.00141 0.00000 0.00452 0.00452 2.08548 R6 3.56703 0.00137 0.00001 -0.00388 -0.00388 3.56316 R7 2.79828 0.00208 0.00000 0.00489 0.00491 2.80319 R8 2.53272 -0.00497 0.00000 -0.00795 -0.00795 2.52477 R9 2.88453 0.00194 0.00000 0.00374 0.00376 2.88829 R10 2.51629 0.00252 0.00000 0.00383 0.00383 2.52012 R11 2.83430 0.00397 0.00000 0.01364 0.01365 2.84795 R12 2.08853 0.00123 0.00000 0.00258 0.00258 2.09111 R13 2.74825 -0.00048 0.00001 -0.01151 -0.01151 2.73673 R14 2.04011 0.00004 0.00000 0.00097 0.00096 2.04107 R15 2.04075 -0.00038 0.00000 -0.00007 -0.00007 2.04068 R16 2.04308 -0.00043 0.00000 -0.00030 -0.00030 2.04278 R17 2.04344 0.00019 0.00000 0.00011 0.00011 2.04356 R18 2.04281 0.00035 0.00000 0.00066 0.00066 2.04347 R19 3.17613 0.00434 0.00000 0.02074 0.02071 3.19683 R20 2.73865 0.00777 0.00000 0.01182 0.01181 2.75046 A1 2.03025 0.00074 0.00000 0.00061 0.00055 2.03080 A2 2.06769 0.00024 0.00000 -0.00089 -0.00097 2.06671 A3 2.18251 -0.00094 0.00000 0.00182 0.00174 2.18425 A4 1.95041 -0.00016 0.00000 -0.00557 -0.00560 1.94481 A5 1.98144 0.00030 0.00000 -0.00050 -0.00051 1.98094 A6 1.80177 0.00055 -0.00001 0.01038 0.01040 1.81217 A7 1.98709 -0.00069 0.00000 -0.00060 -0.00060 1.98649 A8 1.78996 0.00081 0.00001 0.00398 0.00399 1.79395 A9 1.93413 -0.00067 0.00000 -0.00632 -0.00632 1.92781 A10 1.97260 -0.00097 0.00000 -0.00536 -0.00540 1.96720 A11 2.13395 0.00066 0.00000 0.00264 0.00259 2.13654 A12 2.17602 0.00032 0.00000 0.00331 0.00325 2.17927 A13 1.95366 -0.00052 0.00000 0.00195 0.00194 1.95560 A14 2.19390 0.00017 0.00000 -0.00077 -0.00083 2.19307 A15 2.13563 0.00035 0.00000 -0.00120 -0.00125 2.13438 A16 1.89797 -0.00063 0.00001 -0.00595 -0.00595 1.89202 A17 2.00079 -0.00027 0.00000 0.00091 0.00088 2.00167 A18 1.84536 0.00043 -0.00001 0.00653 0.00655 1.85190 A19 2.01714 0.00023 0.00000 -0.00240 -0.00240 2.01474 A20 1.89009 0.00072 0.00000 0.00280 0.00278 1.89287 A21 1.79901 -0.00034 0.00001 -0.00025 -0.00025 1.79876 A22 2.00805 0.00075 0.00000 0.00088 0.00088 2.00893 A23 2.18908 -0.00046 0.00000 0.00259 0.00258 2.19166 A24 2.08541 -0.00030 0.00000 -0.00325 -0.00326 2.08214 A25 2.15998 -0.00025 0.00000 -0.00024 -0.00025 2.15973 A26 2.15335 0.00001 0.00000 0.00115 0.00114 2.15449 A27 1.96980 0.00024 0.00000 -0.00086 -0.00086 1.96894 A28 2.15452 0.00005 0.00000 -0.00050 -0.00051 2.15401 A29 2.15960 -0.00023 0.00000 -0.00143 -0.00144 2.15816 A30 1.96904 0.00018 0.00000 0.00198 0.00197 1.97102 A31 1.68773 -0.00125 0.00000 -0.00314 -0.00319 1.68454 A32 1.94485 0.00184 0.00000 0.00283 0.00286 1.94771 A33 2.05393 -0.00033 0.00000 -0.00192 -0.00197 2.05195 A34 3.63259 0.00059 0.00000 -0.00031 -0.00033 3.63226 A35 4.36905 -0.00224 0.00000 -0.01739 -0.01739 4.35166 D1 0.86811 0.00075 -0.00001 0.01230 0.01230 0.88041 D2 -3.13860 -0.00009 -0.00001 0.00593 0.00594 -3.13266 D3 -1.04353 -0.00039 -0.00001 0.00466 0.00468 -1.03885 D4 -2.34897 0.00114 0.00000 0.03347 0.03346 -2.31550 D5 -0.07249 0.00030 0.00000 0.02710 0.02710 -0.04539 D6 2.02258 0.00000 0.00000 0.02583 0.02584 2.04842 D7 -0.01248 0.00023 0.00001 -0.00147 -0.00144 -0.01392 D8 3.09005 0.00013 0.00001 0.00484 0.00487 3.09492 D9 -3.07301 -0.00026 0.00000 -0.02407 -0.02407 -3.09708 D10 0.02952 -0.00035 0.00000 -0.01776 -0.01776 0.01176 D11 -0.74994 -0.00001 -0.00001 -0.01377 -0.01378 -0.76371 D12 2.42766 -0.00048 -0.00001 -0.03104 -0.03103 2.39663 D13 -3.02350 0.00033 -0.00001 -0.00742 -0.00743 -3.03093 D14 0.15410 -0.00014 -0.00001 -0.02469 -0.02468 0.12942 D15 1.16924 0.00097 -0.00001 -0.00203 -0.00204 1.16720 D16 -1.93635 0.00050 -0.00002 -0.01930 -0.01929 -1.95564 D17 1.02753 -0.00063 0.00001 -0.01230 -0.01225 1.01528 D18 -1.00152 -0.00096 0.00000 -0.01148 -0.01148 -1.01300 D19 -3.12844 -0.00028 0.00000 -0.00997 -0.00995 -3.13839 D20 -0.14263 0.00004 0.00002 0.00804 0.00808 -0.13456 D21 2.99795 -0.00038 0.00001 -0.00849 -0.00848 2.98947 D22 2.96194 0.00053 0.00002 0.02577 0.02580 2.98774 D23 -0.18066 0.00011 0.00001 0.00924 0.00924 -0.17142 D24 -0.03602 0.00026 0.00000 0.01299 0.01302 -0.02300 D25 3.11800 0.00021 0.00000 0.00840 0.00844 3.12643 D26 -3.13732 -0.00024 0.00000 -0.00616 -0.00619 3.13968 D27 0.01670 -0.00029 0.00000 -0.01075 -0.01078 0.00592 D28 0.95942 -0.00008 -0.00002 -0.00125 -0.00129 0.95812 D29 -3.03594 -0.00056 -0.00001 -0.00918 -0.00921 -3.04516 D30 -1.06694 -0.00084 -0.00001 -0.00500 -0.00502 -1.07196 D31 -2.18121 0.00032 -0.00001 0.01464 0.01462 -2.16658 D32 0.10662 -0.00016 0.00000 0.00671 0.00670 0.11332 D33 2.07562 -0.00044 0.00000 0.01089 0.01090 2.08652 D34 3.13232 0.00020 0.00000 0.00942 0.00942 -3.14145 D35 -0.01725 0.00047 0.00001 0.01787 0.01787 0.00062 D36 -0.01038 -0.00025 -0.00001 -0.00873 -0.00874 -0.01912 D37 3.12324 0.00001 0.00000 -0.00028 -0.00028 3.12295 D38 -0.89811 -0.00077 0.00000 -0.00348 -0.00348 -0.90160 D39 2.28004 -0.00067 0.00000 -0.00951 -0.00950 2.27054 D40 3.10611 -0.00001 0.00000 0.00277 0.00275 3.10886 D41 0.00108 0.00009 0.00000 -0.00326 -0.00327 -0.00219 D42 1.09925 -0.00021 0.00000 0.00258 0.00258 1.10183 D43 -2.00577 -0.00011 -0.00001 -0.00345 -0.00344 -2.00922 D44 1.12467 0.00091 0.00001 -0.01179 -0.01178 1.11288 D45 -0.90705 0.00108 0.00000 -0.00958 -0.00958 -0.91663 D46 -3.05249 0.00064 0.00000 -0.00803 -0.00803 -3.06052 D47 -0.09553 -0.00016 -0.00001 0.01483 0.01482 -0.08071 D48 1.81860 0.00208 -0.00001 0.03223 0.03222 1.85082 Item Value Threshold Converged? Maximum Force 0.007769 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.073018 0.001800 NO RMS Displacement 0.014933 0.001200 NO Predicted change in Energy=-3.738546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.356915 -1.644358 0.060011 2 6 0 -3.029863 -1.629045 -0.624419 3 6 0 -2.202307 -0.446574 -0.193928 4 6 0 -2.986859 0.811037 -0.136326 5 6 0 -4.393639 0.636334 -0.707735 6 6 0 -5.063353 -0.502972 0.016640 7 1 0 -0.344690 -1.472373 0.031939 8 1 0 -4.698073 -2.572848 0.502916 9 1 0 -2.494242 -2.592256 -0.567492 10 6 0 -0.898024 -0.546178 0.078017 11 6 0 -2.560571 1.970879 0.365177 12 1 0 -4.984400 1.569600 -0.774887 13 1 0 -6.053332 -0.360875 0.424492 14 1 0 -3.164764 2.867440 0.388884 15 1 0 -1.576526 2.114617 0.789829 16 1 0 -0.285559 0.293605 0.375001 17 16 0 -3.450927 -1.214023 -2.414872 18 8 0 -4.219761 0.258513 -2.094945 19 8 0 -4.396480 -2.225822 -2.862783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493233 0.000000 3 C 2.478206 1.506124 0.000000 4 C 2.818611 2.488792 1.483383 0.000000 5 C 2.406728 2.645519 2.497723 1.528418 0.000000 6 C 1.343018 2.411240 2.869338 2.462082 1.507068 7 H 4.016008 2.768665 2.134016 3.496188 4.624690 8 H 1.083811 2.223639 3.351936 3.845460 3.443429 9 H 2.182160 1.103587 2.197436 3.465686 3.748489 10 C 3.629084 2.492138 1.336050 2.500241 3.772938 11 C 4.048447 3.762843 2.506996 1.333589 2.508443 12 H 3.379396 3.751558 3.484610 2.230100 1.106568 13 H 2.158242 3.442359 3.901305 3.330339 2.242977 14 H 4.678216 4.611221 3.499812 2.129856 2.773183 15 H 4.732134 4.257616 2.814086 2.132164 3.516269 16 H 4.520051 3.496660 2.132011 2.797537 4.262171 17 S 2.670402 1.885540 2.660944 3.083505 2.688280 18 O 2.878118 2.672298 2.860268 2.379395 1.448218 19 O 2.980334 2.689621 3.886246 4.317767 3.582761 6 7 8 9 10 6 C 0.000000 7 H 4.817235 0.000000 8 H 2.157378 4.514954 0.000000 9 H 3.362536 2.496804 2.450106 0.000000 10 C 4.166005 1.079879 4.327620 2.674140 0.000000 11 C 3.536288 4.108183 5.023280 4.657947 3.030198 12 H 2.219978 5.606378 4.344495 4.854373 4.680003 13 H 1.080090 5.829076 2.595323 4.316273 5.170259 14 H 3.886243 5.187890 5.653386 5.583237 4.109445 15 H 4.428042 3.867599 5.639034 4.983892 2.836701 16 H 4.856982 1.799963 5.263382 3.754300 1.080995 17 S 3.002960 3.962618 3.451850 2.495513 3.630127 18 O 2.397978 4.747186 3.872243 3.665707 4.050089 19 O 3.421113 5.036279 3.396957 3.003522 4.869158 11 12 13 14 15 11 C 0.000000 12 H 2.708453 0.000000 13 H 4.199997 2.511546 0.000000 14 H 1.081403 2.519887 4.332103 0.000000 15 H 1.081358 3.789325 5.128677 1.802775 0.000000 16 H 2.826486 5.002950 5.804998 3.861947 2.270410 17 S 4.320302 3.576261 3.944916 4.959968 4.986315 18 O 3.425976 2.011510 3.176977 3.753522 4.330559 19 O 5.603801 4.371520 4.126665 6.166991 6.335071 16 17 18 19 16 H 0.000000 17 S 4.480613 0.000000 18 O 4.645408 1.691692 0.000000 19 O 5.807790 1.455483 2.606285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541111 0.164618 1.707972 2 6 0 -0.331937 -0.948090 0.734384 3 6 0 1.068671 -0.938743 0.180653 4 6 0 1.530654 0.422434 -0.185672 5 6 0 0.407913 1.454927 -0.088355 6 6 0 -0.178261 1.391172 1.298580 7 1 0 1.431226 -3.038289 0.300992 8 1 0 -1.013926 -0.062107 2.656491 9 1 0 -0.653975 -1.932497 1.115356 10 6 0 1.785191 -2.055778 0.026184 11 6 0 2.772697 0.752034 -0.542259 12 1 0 0.678873 2.467236 -0.443750 13 1 0 -0.300791 2.303822 1.863070 14 1 0 3.070288 1.758567 -0.802571 15 1 0 3.587063 0.043120 -0.602117 16 1 0 2.786092 -2.069869 -0.381921 17 16 0 -1.372913 -0.445294 -0.755189 18 8 0 -0.605831 1.036457 -1.034156 19 8 0 -2.731812 -0.261549 -0.267274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6728577 0.9817657 0.8627965 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 351.3784853305 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002785 -0.003374 0.001214 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340218736312E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9990 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 -0.000127096 -0.001189851 -0.000560050 2 6 -0.000590754 0.000888706 -0.000891761 3 6 0.000939478 -0.001267920 -0.000054646 4 6 0.000059383 0.002042242 0.001219581 5 6 -0.000058464 -0.001688876 -0.001337484 6 6 -0.000269993 0.000576188 0.001174199 7 1 -0.000126420 0.000014907 0.000029349 8 1 -0.000022672 -0.000013410 0.000435176 9 1 0.000181926 -0.000111957 0.000117193 10 6 0.000228920 0.000185858 0.000210403 11 6 -0.000123878 -0.000407406 -0.000344250 12 1 -0.000431007 0.000370849 0.000502152 13 1 0.000102229 0.000285094 0.000081391 14 1 -0.000050033 -0.000037594 -0.000000600 15 1 0.000107757 -0.000108595 -0.000071328 16 1 -0.000111587 -0.000053612 -0.000063324 17 16 0.000871229 -0.000529819 0.001042198 18 8 -0.000282885 0.001721450 -0.001018013 19 8 -0.000296133 -0.000676254 -0.000470186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042242 RMS 0.000683869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199030 RMS 0.000312568 Search for a local minimum. Step number 24 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 18 17 19 22 21 23 24 DE= -4.17D-04 DEPred=-3.74D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.2426D-01 3.3235D-01 Trust test= 1.12D+00 RLast= 1.11D-01 DXMaxT set to 3.32D-01 ITU= 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 1 1 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.01022 0.01303 0.01499 0.01539 Eigenvalues --- 0.01737 0.01969 0.02145 0.02438 0.02724 Eigenvalues --- 0.03263 0.04556 0.04743 0.04848 0.05242 Eigenvalues --- 0.05643 0.06625 0.07826 0.08327 0.08540 Eigenvalues --- 0.10061 0.11046 0.11295 0.11453 0.11738 Eigenvalues --- 0.12194 0.12235 0.13608 0.14861 0.16778 Eigenvalues --- 0.17847 0.22539 0.25853 0.26144 0.26457 Eigenvalues --- 0.26912 0.26979 0.27661 0.27735 0.28120 Eigenvalues --- 0.29724 0.31785 0.38109 0.43382 0.45340 Eigenvalues --- 0.53014 0.55001 0.60773 0.64421 0.71585 Eigenvalues --- 1.01839 RFO step: Lambda=-9.22210958D-05 EMin= 5.08880444D-03 Quartic linear search produced a step of 0.15149. Iteration 1 RMS(Cart)= 0.01224134 RMS(Int)= 0.00006684 Iteration 2 RMS(Cart)= 0.00008143 RMS(Int)= 0.00001917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82180 0.00040 0.00135 -0.00067 0.00068 2.82249 R2 2.53794 0.00063 -0.00238 0.00222 -0.00015 2.53779 R3 2.04811 0.00020 0.00018 0.00015 0.00033 2.04843 R4 2.84616 0.00012 0.00077 -0.00034 0.00042 2.84658 R5 2.08548 0.00019 0.00068 0.00123 0.00191 2.08739 R6 3.56316 -0.00034 -0.00059 -0.00695 -0.00754 3.55562 R7 2.80319 0.00094 0.00074 0.00276 0.00349 2.80668 R8 2.52477 0.00002 -0.00120 0.00023 -0.00097 2.52380 R9 2.88829 0.00074 0.00057 0.00273 0.00331 2.89160 R10 2.52012 -0.00066 0.00058 -0.00245 -0.00187 2.51824 R11 2.84795 0.00027 0.00207 0.00126 0.00333 2.85128 R12 2.09111 0.00051 0.00039 0.00171 0.00210 2.09321 R13 2.73673 0.00062 -0.00174 -0.00406 -0.00580 2.73093 R14 2.04107 -0.00003 0.00015 -0.00033 -0.00018 2.04089 R15 2.04068 -0.00008 -0.00001 -0.00021 -0.00022 2.04046 R16 2.04278 -0.00012 -0.00005 -0.00041 -0.00046 2.04233 R17 2.04356 0.00000 0.00002 0.00002 0.00004 2.04360 R18 2.04347 0.00006 0.00010 0.00026 0.00036 2.04383 R19 3.19683 0.00120 0.00314 0.00438 0.00751 3.20435 R20 2.75046 0.00081 0.00179 0.00100 0.00279 2.75325 A1 2.03080 -0.00021 0.00008 -0.00235 -0.00231 2.02849 A2 2.06671 0.00026 -0.00015 0.00235 0.00215 2.06886 A3 2.18425 -0.00003 0.00026 0.00068 0.00089 2.18514 A4 1.94481 0.00013 -0.00085 -0.00161 -0.00249 1.94232 A5 1.98094 -0.00014 -0.00008 -0.00252 -0.00261 1.97833 A6 1.81217 0.00042 0.00158 0.00443 0.00601 1.81818 A7 1.98649 -0.00025 -0.00009 -0.00205 -0.00215 1.98434 A8 1.79395 0.00000 0.00060 0.00084 0.00145 1.79540 A9 1.92781 -0.00008 -0.00096 0.00204 0.00109 1.92890 A10 1.96720 -0.00010 -0.00082 -0.00131 -0.00216 1.96505 A11 2.13654 0.00025 0.00039 0.00153 0.00192 2.13846 A12 2.17927 -0.00014 0.00049 -0.00020 0.00030 2.17957 A13 1.95560 -0.00024 0.00029 -0.00011 0.00018 1.95578 A14 2.19307 -0.00008 -0.00013 -0.00099 -0.00112 2.19194 A15 2.13438 0.00031 -0.00019 0.00123 0.00103 2.13541 A16 1.89202 -0.00017 -0.00090 -0.00321 -0.00414 1.88789 A17 2.00167 -0.00013 0.00013 -0.00489 -0.00485 1.99682 A18 1.85190 0.00003 0.00099 0.00177 0.00278 1.85468 A19 2.01474 -0.00028 -0.00036 -0.00733 -0.00776 2.00698 A20 1.89287 0.00066 0.00042 0.00618 0.00659 1.89946 A21 1.79876 0.00000 -0.00004 0.00983 0.00982 1.80859 A22 2.00893 0.00000 0.00013 0.00067 0.00081 2.00975 A23 2.19166 0.00024 0.00039 0.00162 0.00201 2.19367 A24 2.08214 -0.00025 -0.00049 -0.00235 -0.00285 2.07929 A25 2.15973 -0.00008 -0.00004 -0.00070 -0.00074 2.15899 A26 2.15449 -0.00002 0.00017 -0.00017 0.00000 2.15449 A27 1.96894 0.00010 -0.00013 0.00087 0.00074 1.96968 A28 2.15401 0.00002 -0.00008 0.00013 0.00005 2.15406 A29 2.15816 -0.00015 -0.00022 -0.00050 -0.00072 2.15744 A30 1.97102 0.00013 0.00030 0.00038 0.00067 1.97169 A31 1.68454 0.00032 -0.00048 0.00446 0.00395 1.68850 A32 1.94771 0.00021 0.00043 0.00641 0.00686 1.95457 A33 2.05195 -0.00072 -0.00030 -0.00635 -0.00668 2.04528 A34 3.63226 0.00052 -0.00005 0.01087 0.01081 3.64307 A35 4.35166 -0.00027 -0.00264 0.00411 0.00147 4.35313 D1 0.88041 0.00017 0.00186 0.00214 0.00400 0.88441 D2 -3.13266 -0.00019 0.00090 -0.00440 -0.00350 -3.13616 D3 -1.03885 -0.00009 0.00071 -0.00042 0.00030 -1.03855 D4 -2.31550 0.00041 0.00507 0.01520 0.02026 -2.29524 D5 -0.04539 0.00005 0.00411 0.00866 0.01277 -0.03262 D6 2.04842 0.00015 0.00392 0.01264 0.01656 2.06498 D7 -0.01392 0.00033 -0.00022 0.00760 0.00738 -0.00654 D8 3.09492 0.00017 0.00074 0.00552 0.00625 3.10117 D9 -3.09708 0.00006 -0.00365 -0.00650 -0.01014 -3.10721 D10 0.01176 -0.00010 -0.00269 -0.00858 -0.01127 0.00049 D11 -0.76371 -0.00026 -0.00209 -0.01189 -0.01397 -0.77769 D12 2.39663 -0.00033 -0.00470 -0.01344 -0.01814 2.37849 D13 -3.03093 0.00004 -0.00113 -0.00508 -0.00621 -3.03714 D14 0.12942 -0.00002 -0.00374 -0.00664 -0.01038 0.11904 D15 1.16720 0.00027 -0.00031 -0.00703 -0.00735 1.15985 D16 -1.95564 0.00020 -0.00292 -0.00859 -0.01152 -1.96715 D17 1.01528 -0.00002 -0.00186 -0.00477 -0.00664 1.00864 D18 -1.01300 -0.00031 -0.00174 -0.00499 -0.00674 -1.01974 D19 -3.13839 0.00003 -0.00151 -0.00408 -0.00559 3.13920 D20 -0.13456 -0.00004 0.00122 0.00998 0.01120 -0.12336 D21 2.98947 -0.00001 -0.00129 0.01904 0.01774 3.00721 D22 2.98774 0.00003 0.00391 0.01160 0.01550 3.00325 D23 -0.17142 0.00006 0.00140 0.02066 0.02204 -0.14937 D24 -0.02300 -0.00001 0.00197 -0.00079 0.00120 -0.02180 D25 3.12643 0.00001 0.00128 0.00019 0.00147 3.12791 D26 3.13968 -0.00008 -0.00094 -0.00253 -0.00347 3.13620 D27 0.00592 -0.00006 -0.00163 -0.00155 -0.00319 0.00273 D28 0.95812 0.00033 -0.00020 -0.00301 -0.00324 0.95489 D29 -3.04516 -0.00032 -0.00140 -0.02007 -0.02146 -3.06661 D30 -1.07196 -0.00037 -0.00076 -0.00954 -0.01030 -1.08226 D31 -2.16658 0.00031 0.00222 -0.01169 -0.00951 -2.17609 D32 0.11332 -0.00034 0.00102 -0.02875 -0.02773 0.08559 D33 2.08652 -0.00039 0.00165 -0.01822 -0.01657 2.06995 D34 -3.14145 0.00001 0.00143 -0.00085 0.00057 -3.14088 D35 0.00062 0.00005 0.00271 -0.00143 0.00127 0.00190 D36 -0.01912 0.00003 -0.00132 0.00906 0.00774 -0.01138 D37 3.12295 0.00007 -0.00004 0.00848 0.00844 3.13139 D38 -0.90160 -0.00052 -0.00053 -0.00733 -0.00785 -0.90944 D39 2.27054 -0.00038 -0.00144 -0.00546 -0.00688 2.26366 D40 3.10886 0.00006 0.00042 0.00852 0.00888 3.11774 D41 -0.00219 0.00020 -0.00050 0.01038 0.00985 0.00766 D42 1.10183 -0.00023 0.00039 -0.00370 -0.00331 1.09852 D43 -2.00922 -0.00009 -0.00052 -0.00184 -0.00235 -2.01157 D44 1.11288 0.00022 -0.00178 -0.00406 -0.00583 1.10705 D45 -0.91663 0.00008 -0.00145 -0.00425 -0.00569 -0.92232 D46 -3.06052 0.00008 -0.00122 -0.00414 -0.00537 -3.06589 D47 -0.08071 0.00000 0.00225 0.00736 0.00959 -0.07112 D48 1.85082 0.00027 0.00488 0.00324 0.00812 1.85894 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.044339 0.001800 NO RMS Displacement 0.012251 0.001200 NO Predicted change in Energy=-5.365347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.355537 -1.648411 0.056525 2 6 0 -3.031694 -1.627173 -0.634718 3 6 0 -2.203718 -0.448342 -0.194389 4 6 0 -2.988618 0.811337 -0.139195 5 6 0 -4.398234 0.635472 -0.707937 6 6 0 -5.061165 -0.506301 0.022439 7 1 0 -0.351960 -1.478525 0.049621 8 1 0 -4.688504 -2.575315 0.509298 9 1 0 -2.494835 -2.591101 -0.582132 10 6 0 -0.903182 -0.551007 0.091477 11 6 0 -2.557432 1.972904 0.351374 12 1 0 -4.992644 1.568971 -0.754907 13 1 0 -6.046884 -0.362039 0.439493 14 1 0 -3.160537 2.870235 0.374664 15 1 0 -1.569215 2.117670 0.766366 16 1 0 -0.292503 0.286797 0.396735 17 16 0 -3.450430 -1.202014 -2.419133 18 8 0 -4.231866 0.267662 -2.095555 19 8 0 -4.381328 -2.226119 -2.874508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493595 0.000000 3 C 2.476580 1.506345 0.000000 4 C 2.820840 2.488720 1.485230 0.000000 5 C 2.408806 2.644305 2.500856 1.530167 0.000000 6 C 1.342940 2.409764 2.866248 2.461250 1.508832 7 H 4.007186 2.769728 2.133032 3.497297 4.627657 8 H 1.083984 2.225481 3.345646 3.844421 3.446023 9 H 2.181458 1.104600 2.196931 3.466497 3.748270 10 C 3.622744 2.493202 1.335535 2.501647 3.776530 11 C 4.053892 3.762693 2.507071 1.332598 2.509863 12 H 3.378739 3.751680 3.487383 2.229177 1.107678 13 H 2.159183 3.441781 3.896046 3.326362 2.242693 14 H 4.684805 4.611087 3.500325 2.129006 2.774541 15 H 4.738231 4.257432 2.812484 2.131021 3.517645 16 H 4.513205 3.497191 2.131338 2.798464 4.266017 17 S 2.673458 1.881552 2.659285 3.076519 2.683818 18 O 2.884108 2.676724 2.870623 2.380881 1.445146 19 O 2.987536 2.682706 3.884007 4.318301 3.589293 6 7 8 9 10 6 C 0.000000 7 H 4.808594 0.000000 8 H 2.157945 4.496651 0.000000 9 H 3.361242 2.495766 2.450235 0.000000 10 C 4.158797 1.079763 4.312895 2.673778 0.000000 11 C 3.538833 4.107010 5.025207 4.658915 3.028897 12 H 2.217142 5.609852 4.343481 4.855419 4.683414 13 H 1.079993 5.816416 2.597818 4.316188 5.158924 14 H 3.890687 5.187048 5.657457 5.584335 4.108618 15 H 4.430843 3.863684 5.640936 4.984751 2.832122 16 H 4.848633 1.800107 5.246826 3.753764 1.080753 17 S 3.006620 3.971363 3.463307 2.493451 3.635306 18 O 2.402635 4.764936 3.882821 3.671545 4.066136 19 O 3.436896 5.034405 3.415617 2.991163 4.868323 11 12 13 14 15 11 C 0.000000 12 H 2.705046 0.000000 13 H 4.199524 2.503361 0.000000 14 H 1.081425 2.515120 4.333912 0.000000 15 H 1.081549 3.786186 5.128871 1.803355 0.000000 16 H 2.823990 5.006153 5.791003 3.860085 2.262459 17 S 4.307349 3.581401 3.952072 4.946973 4.970581 18 O 3.420386 2.017307 3.180767 3.744744 4.324677 19 O 5.600420 4.389661 4.151081 6.166058 6.327120 16 17 18 19 16 H 0.000000 17 S 4.485329 0.000000 18 O 4.661594 1.695668 0.000000 19 O 5.808121 1.456959 2.616878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540262 0.146694 1.712572 2 6 0 -0.336374 -0.952696 0.722320 3 6 0 1.066728 -0.941851 0.174359 4 6 0 1.528165 0.423274 -0.185387 5 6 0 0.405894 1.457369 -0.073280 6 6 0 -0.171215 1.376316 1.318464 7 1 0 1.434116 -3.039500 0.295694 8 1 0 -0.999690 -0.092641 2.664763 9 1 0 -0.660518 -1.941468 1.092995 10 6 0 1.787116 -2.056198 0.022940 11 6 0 2.766029 0.751517 -0.553850 12 1 0 0.687432 2.476166 -0.404550 13 1 0 -0.282616 2.282665 1.895098 14 1 0 3.064240 1.759425 -0.808154 15 1 0 3.576425 0.039436 -0.630975 16 1 0 2.789940 -2.067007 -0.379867 17 16 0 -1.369874 -0.433526 -0.761789 18 8 0 -0.608113 1.058770 -1.022677 19 8 0 -2.732868 -0.272173 -0.272974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6672294 0.9816780 0.8636045 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 351.2867367986 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004386 -0.000443 0.000080 Ang= -0.51 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) = -0.340678061962E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9990 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 0.000014665 -0.000346568 0.000210888 2 6 0.000074251 0.000398002 -0.000027050 3 6 -0.000429074 -0.000065234 0.000005784 4 6 0.000097055 0.000147389 -0.000144652 5 6 -0.000050518 -0.001117871 0.001326415 6 6 -0.000276859 0.000514881 -0.000055949 7 1 0.000009454 -0.000037053 -0.000007134 8 1 -0.000067930 -0.000004156 -0.000099270 9 1 0.000022139 0.000070327 -0.000107068 10 6 0.000433209 0.000030417 0.000180444 11 6 0.000172353 0.000465316 0.000093796 12 1 -0.000072944 -0.000076078 -0.000364425 13 1 0.000109553 0.000128940 0.000137389 14 1 0.000007133 0.000032408 -0.000021249 15 1 0.000006496 -0.000038214 0.000059102 16 1 0.000003726 0.000027801 -0.000005525 17 16 -0.000065827 -0.001189475 -0.000157615 18 8 -0.000138643 0.000366760 -0.000848447 19 8 0.000151761 0.000692407 -0.000175432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326415 RMS 0.000362377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725567 RMS 0.000188672 Search for a local minimum. Step number 25 out of a maximum of 113 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 14 16 15 18 17 19 22 21 23 24 25 DE= -4.59D-05 DEPred=-5.37D-05 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 5.5894D-01 2.4259D-01 Trust test= 8.56D-01 RLast= 8.09D-02 DXMaxT set to 3.32D-01 ITU= 1 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 1 ITU= 1 0 1 0 0 Eigenvalues --- 0.00506 0.00950 0.01354 0.01504 0.01525 Eigenvalues --- 0.01701 0.01946 0.02201 0.02484 0.02973 Eigenvalues --- 0.03305 0.04682 0.04805 0.05180 0.05224 Eigenvalues --- 0.05614 0.06584 0.07823 0.08328 0.08552 Eigenvalues --- 0.10194 0.10325 0.11385 0.11446 0.11740 Eigenvalues --- 0.12193 0.12197 0.13262 0.14764 0.16757 Eigenvalues --- 0.17843 0.22466 0.25911 0.26156 0.26485 Eigenvalues --- 0.26974 0.26994 0.27647 0.27763 0.28055 Eigenvalues --- 0.29736 0.31310 0.37549 0.43053 0.45172 Eigenvalues --- 0.52863 0.55929 0.60954 0.63796 0.70354 Eigenvalues --- 1.01040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-9.93051738D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87709 0.12291 Iteration 1 RMS(Cart)= 0.00576821 RMS(Int)= 0.00001977 Iteration 2 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82249 0.00026 -0.00008 -0.00035 -0.00043 2.82205 R2 2.53779 0.00022 0.00002 -0.00092 -0.00091 2.53688 R3 2.04843 -0.00002 -0.00004 -0.00007 -0.00011 2.04832 R4 2.84658 0.00016 -0.00005 0.00084 0.00079 2.84736 R5 2.08739 -0.00006 -0.00024 0.00068 0.00044 2.08784 R6 3.55562 0.00028 0.00093 -0.00194 -0.00101 3.55461 R7 2.80668 0.00002 -0.00043 0.00091 0.00049 2.80717 R8 2.52380 0.00047 0.00012 0.00050 0.00062 2.52441 R9 2.89160 0.00020 -0.00041 0.00060 0.00019 2.89179 R10 2.51824 0.00051 0.00023 0.00020 0.00043 2.51867 R11 2.85128 -0.00033 -0.00041 -0.00016 -0.00057 2.85071 R12 2.09321 -0.00001 -0.00026 0.00126 0.00100 2.09421 R13 2.73093 0.00073 0.00071 0.00105 0.00176 2.73269 R14 2.04089 -0.00003 0.00002 -0.00036 -0.00034 2.04055 R15 2.04046 0.00004 0.00003 -0.00001 0.00002 2.04048 R16 2.04233 0.00002 0.00006 -0.00013 -0.00007 2.04226 R17 2.04360 0.00002 -0.00001 0.00005 0.00005 2.04365 R18 2.04383 0.00002 -0.00004 0.00020 0.00016 2.04399 R19 3.20435 0.00018 -0.00092 0.00447 0.00354 3.20789 R20 2.75325 -0.00053 -0.00034 -0.00070 -0.00105 2.75221 A1 2.02849 -0.00008 0.00028 -0.00050 -0.00021 2.02828 A2 2.06886 0.00007 -0.00026 0.00115 0.00089 2.06975 A3 2.18514 0.00001 -0.00011 -0.00038 -0.00049 2.18465 A4 1.94232 -0.00003 0.00031 -0.00087 -0.00056 1.94175 A5 1.97833 0.00000 0.00032 -0.00003 0.00029 1.97862 A6 1.81818 0.00016 -0.00074 0.00430 0.00356 1.82174 A7 1.98434 -0.00002 0.00026 -0.00112 -0.00085 1.98348 A8 1.79540 0.00010 -0.00018 0.00136 0.00117 1.79657 A9 1.92890 -0.00018 -0.00013 -0.00312 -0.00326 1.92564 A10 1.96505 0.00003 0.00027 0.00006 0.00033 1.96537 A11 2.13846 0.00007 -0.00024 0.00038 0.00015 2.13861 A12 2.17957 -0.00010 -0.00004 -0.00038 -0.00042 2.17915 A13 1.95578 -0.00020 -0.00002 -0.00261 -0.00264 1.95314 A14 2.19194 0.00006 0.00014 0.00088 0.00101 2.19296 A15 2.13541 0.00014 -0.00013 0.00171 0.00159 2.13699 A16 1.88789 0.00023 0.00051 0.00118 0.00169 1.88958 A17 1.99682 -0.00008 0.00060 0.00087 0.00147 1.99829 A18 1.85468 -0.00006 -0.00034 -0.00096 -0.00131 1.85337 A19 2.00698 -0.00011 0.00095 -0.00071 0.00025 2.00723 A20 1.89946 0.00027 -0.00081 0.00465 0.00384 1.90330 A21 1.80859 -0.00025 -0.00121 -0.00502 -0.00623 1.80236 A22 2.00975 -0.00012 -0.00010 -0.00158 -0.00169 2.00806 A23 2.19367 0.00013 -0.00025 0.00219 0.00194 2.19560 A24 2.07929 -0.00002 0.00035 -0.00046 -0.00012 2.07917 A25 2.15899 -0.00001 0.00009 -0.00045 -0.00036 2.15863 A26 2.15449 -0.00001 0.00000 -0.00024 -0.00024 2.15425 A27 1.96968 0.00002 -0.00009 0.00069 0.00060 1.97028 A28 2.15406 0.00004 -0.00001 0.00006 0.00005 2.15411 A29 2.15744 -0.00005 0.00009 -0.00069 -0.00060 2.15684 A30 1.97169 0.00001 -0.00008 0.00063 0.00055 1.97224 A31 1.68850 -0.00010 -0.00049 -0.00203 -0.00252 1.68598 A32 1.95457 -0.00039 -0.00084 -0.00702 -0.00786 1.94671 A33 2.04528 -0.00016 0.00082 -0.00129 -0.00047 2.04481 A34 3.64307 -0.00049 -0.00133 -0.00905 -0.01038 3.63269 A35 4.35313 -0.00056 -0.00018 -0.00714 -0.00732 4.34581 D1 0.88441 0.00007 -0.00049 -0.00016 -0.00065 0.88376 D2 -3.13616 0.00000 0.00043 -0.00250 -0.00208 -3.13823 D3 -1.03855 -0.00012 -0.00004 -0.00354 -0.00358 -1.04213 D4 -2.29524 0.00003 -0.00249 0.00734 0.00485 -2.29039 D5 -0.03262 -0.00003 -0.00157 0.00500 0.00343 -0.02920 D6 2.06498 -0.00015 -0.00204 0.00396 0.00192 2.06691 D7 -0.00654 0.00000 -0.00091 0.00509 0.00418 -0.00236 D8 3.10117 0.00000 -0.00077 0.00999 0.00922 3.11039 D9 -3.10721 0.00003 0.00125 -0.00301 -0.00177 -3.10898 D10 0.00049 0.00003 0.00139 0.00189 0.00328 0.00377 D11 -0.77769 -0.00010 0.00172 -0.00647 -0.00476 -0.78245 D12 2.37849 -0.00007 0.00223 -0.01106 -0.00883 2.36966 D13 -3.03714 -0.00005 0.00076 -0.00470 -0.00394 -3.04107 D14 0.11904 -0.00002 0.00128 -0.00928 -0.00801 0.11103 D15 1.15985 0.00012 0.00090 -0.00122 -0.00032 1.15954 D16 -1.96715 0.00015 0.00142 -0.00581 -0.00439 -1.97155 D17 1.00864 0.00007 0.00082 -0.00133 -0.00051 1.00812 D18 -1.01974 0.00001 0.00083 -0.00254 -0.00172 -1.02145 D19 3.13920 0.00007 0.00069 -0.00045 0.00023 3.13944 D20 -0.12336 0.00014 -0.00138 0.00693 0.00555 -0.11780 D21 3.00721 0.00011 -0.00218 0.00457 0.00239 3.00960 D22 3.00325 0.00011 -0.00191 0.01165 0.00974 3.01299 D23 -0.14937 0.00008 -0.00271 0.00929 0.00658 -0.14279 D24 -0.02180 -0.00001 -0.00015 0.00300 0.00286 -0.01895 D25 3.12791 -0.00003 -0.00018 0.00228 0.00209 3.13000 D26 3.13620 0.00002 0.00043 -0.00216 -0.00173 3.13447 D27 0.00273 0.00001 0.00039 -0.00289 -0.00250 0.00023 D28 0.95489 0.00013 0.00040 -0.00129 -0.00089 0.95400 D29 -3.06661 0.00012 0.00264 -0.00054 0.00210 -3.06451 D30 -1.08226 -0.00026 0.00127 -0.00678 -0.00551 -1.08777 D31 -2.17609 0.00016 0.00117 0.00098 0.00215 -2.17394 D32 0.08559 0.00015 0.00341 0.00174 0.00515 0.09074 D33 2.06995 -0.00023 0.00204 -0.00450 -0.00247 2.06748 D34 -3.14088 -0.00001 -0.00007 -0.00029 -0.00036 -3.14124 D35 0.00190 -0.00004 -0.00016 0.00040 0.00025 0.00214 D36 -0.01138 -0.00004 -0.00095 -0.00291 -0.00386 -0.01524 D37 3.13139 -0.00007 -0.00104 -0.00221 -0.00325 3.12814 D38 -0.90944 -0.00017 0.00096 -0.00612 -0.00516 -0.91460 D39 2.26366 -0.00017 0.00085 -0.01074 -0.00989 2.25377 D40 3.11774 -0.00017 -0.00109 -0.00777 -0.00886 3.10888 D41 0.00766 -0.00018 -0.00121 -0.01239 -0.01359 -0.00593 D42 1.09852 0.00002 0.00041 -0.00420 -0.00379 1.09472 D43 -2.01157 0.00002 0.00029 -0.00882 -0.00852 -2.02009 D44 1.10705 0.00033 0.00072 0.00201 0.00272 1.10977 D45 -0.92232 -0.00004 0.00070 -0.00116 -0.00047 -0.92279 D46 -3.06589 0.00009 0.00066 0.00013 0.00080 -3.06509 D47 -0.07112 -0.00014 -0.00118 0.00228 0.00110 -0.07001 D48 1.85894 0.00043 -0.00100 0.00942 0.00843 1.86736 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.025551 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-1.941908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.354460 -1.650079 0.056489 2 6 0 -3.032316 -1.626757 -0.637440 3 6 0 -2.204164 -0.448150 -0.195425 4 6 0 -2.988076 0.812507 -0.141549 5 6 0 -4.398762 0.632214 -0.706509 6 6 0 -5.059719 -0.508174 0.027187 7 1 0 -0.354855 -1.480705 0.057867 8 1 0 -4.684892 -2.576493 0.511976 9 1 0 -2.494040 -2.590293 -0.587253 10 6 0 -0.904963 -0.552410 0.097376 11 6 0 -2.556880 1.975036 0.347344 12 1 0 -4.995605 1.564538 -0.758237 13 1 0 -6.041011 -0.360748 0.453014 14 1 0 -3.159877 2.872512 0.368958 15 1 0 -1.568393 2.119918 0.761872 16 1 0 -0.295071 0.284823 0.405622 17 16 0 -3.448909 -1.203051 -2.422140 18 8 0 -4.233053 0.266735 -2.095793 19 8 0 -4.385239 -2.216720 -2.887839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493367 0.000000 3 C 2.476260 1.506760 0.000000 4 C 2.823216 2.489552 1.485488 0.000000 5 C 2.406863 2.641002 2.498930 1.530268 0.000000 6 C 1.342460 2.409008 2.864848 2.462595 1.508528 7 H 4.003190 2.770123 2.133137 3.497491 4.626217 8 H 1.083927 2.225795 3.344290 3.845985 3.444180 9 H 2.181643 1.104835 2.196892 3.467242 3.745228 10 C 3.620162 2.493953 1.335862 2.501888 3.775738 11 C 4.056766 3.764140 2.508154 1.332824 2.511236 12 H 3.377663 3.748794 3.487091 2.230701 1.108208 13 H 2.159644 3.441528 3.892237 3.324221 2.242198 14 H 4.688123 4.612215 3.501244 2.129262 2.776761 15 H 4.740528 4.258957 2.813467 2.130961 3.518579 16 H 4.510474 3.497803 2.131465 2.798236 4.265887 17 S 2.676465 1.881019 2.660362 3.078301 2.685854 18 O 2.884655 2.674673 2.870339 2.380526 1.446079 19 O 2.998516 2.691237 3.890247 4.320924 3.588148 6 7 8 9 10 6 C 0.000000 7 H 4.804426 0.000000 8 H 2.157189 4.489565 0.000000 9 H 3.360873 2.494690 2.451189 0.000000 10 C 4.155584 1.079774 4.307745 2.673359 0.000000 11 C 3.540203 4.107902 5.027122 4.660434 3.029736 12 H 2.217461 5.610356 4.342594 4.852801 4.684751 13 H 1.079813 5.808857 2.598473 4.316715 5.151912 14 H 3.892974 5.188008 5.660193 5.585688 4.109560 15 H 4.431251 3.864296 5.641923 4.986286 2.832496 16 H 4.844990 1.800444 5.241085 3.753340 1.080715 17 S 3.012768 3.975009 3.467425 2.490587 3.639087 18 O 2.406430 4.767831 3.884400 3.669123 4.069050 19 O 3.445494 5.046077 3.431905 3.001480 4.877884 11 12 13 14 15 11 C 0.000000 12 H 2.708911 0.000000 13 H 4.195977 2.503343 0.000000 14 H 1.081451 2.520171 4.331509 0.000000 15 H 1.081633 3.790113 5.123808 1.803774 0.000000 16 H 2.824180 5.008718 5.782287 3.860646 2.261821 17 S 4.308828 3.580558 3.961689 4.948130 4.971559 18 O 3.420054 2.013662 3.187298 3.743900 4.324460 19 O 5.601797 4.382427 4.165034 6.165106 6.329411 16 17 18 19 16 H 0.000000 17 S 4.489622 0.000000 18 O 4.665309 1.697544 0.000000 19 O 5.816707 1.456405 2.611139 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535530 0.142461 1.715907 2 6 0 -0.334499 -0.953268 0.721367 3 6 0 1.068106 -0.940855 0.171031 4 6 0 1.527643 0.424734 -0.190449 5 6 0 0.403846 1.456219 -0.068638 6 6 0 -0.165595 1.372561 1.325778 7 1 0 1.440778 -3.037309 0.298586 8 1 0 -0.989010 -0.099929 2.670108 9 1 0 -0.657369 -1.943722 1.089358 10 6 0 1.791739 -2.053980 0.023263 11 6 0 2.763795 0.754908 -0.563723 12 1 0 0.678772 2.476738 -0.401928 13 1 0 -0.266724 2.276742 1.907350 14 1 0 3.059544 1.763264 -0.819233 15 1 0 3.574511 0.043441 -0.644257 16 1 0 2.794618 -2.063079 -0.379346 17 16 0 -1.372522 -0.436104 -0.759607 18 8 0 -0.612238 1.059504 -1.018025 19 8 0 -2.736737 -0.266396 -0.278742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6662552 0.9799018 0.8630901 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 351.2118695883 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000656 -0.000916 -0.000286 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) = -0.340820073536E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9990 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 0.000246452 -0.000754676 0.000557825 2 6 0.000273867 -0.000201838 -0.000494793 3 6 -0.000124446 0.000014855 0.000220317 4 6 -0.000140563 -0.000126995 0.000164556 5 6 -0.000021803 -0.000067820 0.000114326 6 6 -0.000157703 0.001038825 -0.000301088 7 1 0.000024946 -0.000002331 0.000003623 8 1 -0.000048403 -0.000112439 -0.000193425 9 1 -0.000006179 0.000092011 0.000075841 10 6 -0.000030648 -0.000005802 -0.000067178 11 6 0.000077635 0.000079527 -0.000144791 12 1 0.000050342 -0.000112129 0.000072995 13 1 -0.000045910 0.000008196 -0.000026278 14 1 0.000006616 -0.000024989 0.000014954 15 1 -0.000026162 0.000003609 -0.000015030 16 1 0.000012316 0.000014932 -0.000000464 17 16 -0.000255345 0.000155887 0.000052540 18 8 -0.000011449 -0.000122895 -0.000256278 19 8 0.000176436 0.000124069 0.000222349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038825 RMS 0.000231045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818605 RMS 0.000117388 Search for a local minimum. Step number 26 out of a maximum of 113 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 14 16 15 18 17 19 22 21 23 24 25 26 DE= -1.42D-05 DEPred=-1.94D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.5894D-01 1.1938D-01 Trust test= 7.31D-01 RLast= 3.98D-02 DXMaxT set to 3.32D-01 ITU= 1 1 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 0 ITU= 1 1 0 1 0 0 Eigenvalues --- 0.00453 0.01115 0.01324 0.01499 0.01544 Eigenvalues --- 0.01735 0.02077 0.02238 0.02475 0.03038 Eigenvalues --- 0.03335 0.04689 0.04785 0.05137 0.05242 Eigenvalues --- 0.05621 0.06499 0.08326 0.08448 0.08835 Eigenvalues --- 0.10117 0.10470 0.11415 0.11509 0.11759 Eigenvalues --- 0.12092 0.12197 0.13062 0.14938 0.16750 Eigenvalues --- 0.17819 0.22509 0.25877 0.26148 0.26477 Eigenvalues --- 0.26908 0.26976 0.27662 0.27774 0.28008 Eigenvalues --- 0.29775 0.31020 0.37757 0.44063 0.45335 Eigenvalues --- 0.52410 0.55482 0.61232 0.64539 0.70213 Eigenvalues --- 1.00917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-2.66788534D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78536 0.20235 0.01228 Iteration 1 RMS(Cart)= 0.00240817 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82205 0.00018 0.00008 0.00039 0.00048 2.82253 R2 2.53688 0.00082 0.00020 0.00123 0.00143 2.53831 R3 2.04832 0.00003 0.00002 -0.00017 -0.00015 2.04818 R4 2.84736 0.00001 -0.00017 -0.00001 -0.00018 2.84718 R5 2.08784 -0.00008 -0.00012 -0.00022 -0.00034 2.08750 R6 3.55461 -0.00011 0.00031 -0.00040 -0.00010 3.55452 R7 2.80717 0.00003 -0.00015 0.00027 0.00013 2.80729 R8 2.52441 -0.00001 -0.00012 0.00000 -0.00012 2.52429 R9 2.89179 -0.00006 -0.00008 -0.00010 -0.00018 2.89161 R10 2.51867 0.00002 -0.00007 0.00035 0.00028 2.51895 R11 2.85071 -0.00032 0.00008 -0.00070 -0.00062 2.85009 R12 2.09421 -0.00012 -0.00024 -0.00008 -0.00032 2.09389 R13 2.73269 0.00013 -0.00031 0.00150 0.00120 2.73389 R14 2.04055 0.00003 0.00008 0.00001 0.00009 2.04064 R15 2.04048 0.00001 0.00000 0.00006 0.00006 2.04053 R16 2.04226 0.00002 0.00002 0.00006 0.00008 2.04233 R17 2.04365 -0.00002 -0.00001 -0.00006 -0.00007 2.04357 R18 2.04399 -0.00003 -0.00004 -0.00005 -0.00009 2.04390 R19 3.20789 -0.00015 -0.00085 -0.00028 -0.00113 3.20676 R20 2.75221 -0.00027 0.00019 -0.00028 -0.00009 2.75212 A1 2.02828 -0.00025 0.00007 -0.00098 -0.00090 2.02737 A2 2.06975 0.00006 -0.00022 0.00044 0.00022 2.06997 A3 2.18465 0.00019 0.00009 0.00049 0.00058 2.18523 A4 1.94175 -0.00002 0.00015 -0.00070 -0.00054 1.94121 A5 1.97862 -0.00002 -0.00003 -0.00061 -0.00064 1.97798 A6 1.82174 -0.00004 -0.00084 0.00030 -0.00054 1.82120 A7 1.98348 0.00003 0.00021 -0.00105 -0.00084 1.98264 A8 1.79657 -0.00004 -0.00027 0.00155 0.00128 1.79786 A9 1.92564 0.00009 0.00069 0.00089 0.00158 1.92722 A10 1.96537 0.00006 -0.00004 0.00017 0.00012 1.96550 A11 2.13861 -0.00002 -0.00005 0.00006 0.00000 2.13861 A12 2.17915 -0.00004 0.00009 -0.00024 -0.00015 2.17900 A13 1.95314 0.00006 0.00056 -0.00034 0.00023 1.95337 A14 2.19296 -0.00002 -0.00020 0.00006 -0.00015 2.19281 A15 2.13699 -0.00004 -0.00035 0.00032 -0.00004 2.13696 A16 1.88958 0.00003 -0.00031 0.00086 0.00055 1.89013 A17 1.99829 0.00002 -0.00026 0.00041 0.00016 1.99845 A18 1.85337 0.00003 0.00025 -0.00044 -0.00019 1.85318 A19 2.00723 -0.00007 0.00004 -0.00032 -0.00028 2.00695 A20 1.90330 -0.00001 -0.00090 0.00041 -0.00049 1.90281 A21 1.80236 0.00001 0.00122 -0.00104 0.00017 1.80253 A22 2.00806 0.00007 0.00035 0.00019 0.00055 2.00860 A23 2.19560 -0.00002 -0.00044 -0.00003 -0.00047 2.19513 A24 2.07917 -0.00005 0.00006 -0.00016 -0.00010 2.07907 A25 2.15863 0.00003 0.00009 0.00015 0.00023 2.15887 A26 2.15425 -0.00001 0.00005 0.00002 0.00007 2.15432 A27 1.97028 -0.00001 -0.00014 -0.00017 -0.00031 1.96997 A28 2.15411 -0.00001 -0.00001 -0.00001 -0.00002 2.15408 A29 2.15684 0.00001 0.00014 -0.00016 -0.00002 2.15682 A30 1.97224 0.00000 -0.00013 0.00018 0.00005 1.97229 A31 1.68598 0.00020 0.00049 0.00026 0.00075 1.68673 A32 1.94671 -0.00006 0.00160 -0.00016 0.00144 1.94815 A33 2.04481 -0.00008 0.00018 -0.00067 -0.00048 2.04432 A34 3.63269 0.00015 0.00209 0.00009 0.00219 3.63488 A35 4.34581 0.00020 0.00155 0.00098 0.00253 4.34834 D1 0.88376 -0.00002 0.00009 0.00114 0.00124 0.88500 D2 -3.13823 -0.00001 0.00049 -0.00145 -0.00096 -3.13920 D3 -1.04213 0.00005 0.00076 -0.00051 0.00026 -1.04187 D4 -2.29039 -0.00010 -0.00129 -0.00052 -0.00181 -2.29219 D5 -0.02920 -0.00010 -0.00089 -0.00311 -0.00401 -0.03320 D6 2.06691 -0.00003 -0.00062 -0.00217 -0.00278 2.06412 D7 -0.00236 0.00000 -0.00099 0.00023 -0.00076 -0.00312 D8 3.11039 -0.00002 -0.00206 0.00035 -0.00170 3.10869 D9 -3.10898 0.00009 0.00050 0.00202 0.00252 -3.10646 D10 0.00377 0.00007 -0.00056 0.00214 0.00158 0.00535 D11 -0.78245 -0.00007 0.00119 -0.00372 -0.00252 -0.78497 D12 2.36966 0.00001 0.00212 -0.00195 0.00017 2.36983 D13 -3.04107 -0.00005 0.00092 -0.00134 -0.00042 -3.04150 D14 0.11103 0.00003 0.00185 0.00043 0.00227 0.11330 D15 1.15954 -0.00015 0.00016 -0.00286 -0.00271 1.15683 D16 -1.97155 -0.00006 0.00108 -0.00109 -0.00001 -1.97155 D17 1.00812 0.00005 0.00019 0.00076 0.00095 1.00908 D18 -1.02145 0.00010 0.00045 0.00079 0.00125 -1.02021 D19 3.13944 0.00004 0.00002 0.00069 0.00071 3.14014 D20 -0.11780 0.00002 -0.00133 0.00403 0.00270 -0.11511 D21 3.00960 0.00010 -0.00073 0.00755 0.00682 3.01642 D22 3.01299 -0.00007 -0.00228 0.00221 -0.00007 3.01292 D23 -0.14279 0.00001 -0.00168 0.00573 0.00405 -0.13874 D24 -0.01895 -0.00005 -0.00063 -0.00095 -0.00157 -0.02052 D25 3.13000 -0.00005 -0.00047 -0.00058 -0.00104 3.12896 D26 3.13447 0.00005 0.00041 0.00104 0.00146 3.13593 D27 0.00023 0.00004 0.00058 0.00141 0.00199 0.00222 D28 0.95400 0.00006 0.00023 -0.00226 -0.00203 0.95196 D29 -3.06451 0.00000 -0.00019 -0.00162 -0.00181 -3.06632 D30 -1.08777 0.00004 0.00131 -0.00294 -0.00163 -1.08940 D31 -2.17394 -0.00002 -0.00035 -0.00565 -0.00600 -2.17993 D32 0.09074 -0.00007 -0.00076 -0.00501 -0.00577 0.08497 D33 2.06748 -0.00003 0.00073 -0.00633 -0.00560 2.06189 D34 -3.14124 -0.00003 0.00007 -0.00127 -0.00120 3.14075 D35 0.00214 -0.00004 -0.00007 -0.00197 -0.00204 0.00011 D36 -0.01524 0.00006 0.00073 0.00260 0.00333 -0.01191 D37 3.12814 0.00005 0.00059 0.00190 0.00249 3.13063 D38 -0.91460 0.00001 0.00120 -0.00021 0.00099 -0.91361 D39 2.25377 0.00002 0.00221 -0.00033 0.00188 2.25564 D40 3.10888 0.00001 0.00179 -0.00127 0.00052 3.10940 D41 -0.00593 0.00003 0.00280 -0.00139 0.00140 -0.00453 D42 1.09472 0.00005 0.00085 -0.00005 0.00081 1.09553 D43 -2.02009 0.00007 0.00186 -0.00017 0.00169 -2.01840 D44 1.10977 -0.00010 -0.00051 0.00103 0.00052 1.11029 D45 -0.92279 -0.00014 0.00017 0.00005 0.00022 -0.92257 D46 -3.06509 -0.00005 -0.00011 0.00081 0.00070 -3.06439 D47 -0.07001 0.00003 -0.00035 -0.00036 -0.00071 -0.07073 D48 1.86736 -0.00017 -0.00191 -0.00134 -0.00325 1.86412 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.009461 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-4.006175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.354309 -1.651686 0.055740 2 6 0 -3.031994 -1.626543 -0.638345 3 6 0 -2.204728 -0.448568 -0.193323 4 6 0 -2.988489 0.812276 -0.139822 5 6 0 -4.399243 0.632323 -0.704466 6 6 0 -5.059992 -0.509136 0.027075 7 1 0 -0.354914 -1.480671 0.058969 8 1 0 -4.685451 -2.579444 0.507778 9 1 0 -2.493143 -2.589545 -0.588053 10 6 0 -0.905546 -0.552689 0.099328 11 6 0 -2.555326 1.976091 0.344657 12 1 0 -4.996447 1.564296 -0.754744 13 1 0 -6.042048 -0.362930 0.451679 14 1 0 -3.157761 2.873923 0.365239 15 1 0 -1.565982 2.121382 0.756866 16 1 0 -0.295941 0.284335 0.408852 17 16 0 -3.449941 -1.200709 -2.422169 18 8 0 -4.233594 0.268428 -2.094832 19 8 0 -4.385440 -2.216431 -2.884908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493620 0.000000 3 C 2.475929 1.506665 0.000000 4 C 2.823972 2.489630 1.485554 0.000000 5 C 2.407620 2.641253 2.499098 1.530174 0.000000 6 C 1.343217 2.409181 2.864398 2.462744 1.508201 7 H 4.003050 2.770249 2.133236 3.497548 4.626464 8 H 1.083849 2.226103 3.344572 3.847445 3.444837 9 H 2.181281 1.104655 2.196083 3.466795 3.745291 10 C 3.619898 2.493814 1.335799 2.501794 3.775746 11 C 4.059628 3.764635 2.508249 1.332972 2.511254 12 H 3.378131 3.748877 3.487193 2.230596 1.108041 13 H 2.160121 3.441699 3.892093 3.324937 2.241876 14 H 4.691339 4.612721 3.501316 2.129349 2.776745 15 H 4.743668 4.259430 2.813449 2.131041 3.518544 16 H 4.510346 3.497723 2.131485 2.798139 4.265872 17 S 2.676059 1.880969 2.661584 3.078011 2.685459 18 O 2.885545 2.675091 2.871605 2.380781 1.446713 19 O 2.994547 2.688276 3.889149 4.319726 3.587467 6 7 8 9 10 6 C 0.000000 7 H 4.804441 0.000000 8 H 2.158131 4.490243 0.000000 9 H 3.360833 2.494045 2.450951 0.000000 10 C 4.155302 1.079803 4.308393 2.672403 0.000000 11 C 3.542677 4.107631 5.031594 4.660348 3.029305 12 H 2.216844 5.610506 4.342955 4.852702 4.684713 13 H 1.079861 5.809221 2.599315 4.316663 5.152068 14 H 3.895885 5.187701 5.665101 5.585693 4.109118 15 H 4.433996 3.863746 5.647202 4.986107 2.831816 16 H 4.844743 1.800317 5.242024 3.752426 1.080755 17 S 3.011533 3.976633 3.465831 2.491648 3.640305 18 O 2.406247 4.768895 3.884344 3.669818 4.069947 19 O 3.442313 5.045086 3.425216 2.999258 4.876819 11 12 13 14 15 11 C 0.000000 12 H 2.708750 0.000000 13 H 4.199964 2.502586 0.000000 14 H 1.081413 2.519970 4.336335 0.000000 15 H 1.081586 3.789908 5.128363 1.803733 0.000000 16 H 2.823293 5.008694 5.782606 3.859778 2.260279 17 S 4.306706 3.580118 3.959785 4.945467 4.969090 18 O 3.418157 2.014213 3.186508 3.741385 4.322241 19 O 5.599700 4.382331 4.160844 6.162982 6.326807 16 17 18 19 16 H 0.000000 17 S 4.490852 0.000000 18 O 4.666240 1.696946 0.000000 19 O 5.816072 1.456357 2.611858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538796 0.137404 1.715723 2 6 0 -0.335036 -0.955475 0.718227 3 6 0 1.069027 -0.940505 0.171948 4 6 0 1.527722 0.426062 -0.187170 5 6 0 0.403407 1.456712 -0.064253 6 6 0 -0.168928 1.369233 1.328388 7 1 0 1.443141 -3.037083 0.294818 8 1 0 -0.996120 -0.107373 2.667388 9 1 0 -0.656737 -1.947002 1.083801 10 6 0 1.793626 -2.052706 0.022534 11 6 0 2.762881 0.756840 -0.563708 12 1 0 0.678295 2.478191 -0.394059 13 1 0 -0.273082 2.272167 1.911450 14 1 0 3.057879 1.765593 -0.818362 15 1 0 3.573431 0.045601 -0.647231 16 1 0 2.797341 -2.060136 -0.378133 17 16 0 -1.371106 -0.434093 -0.762572 18 8 0 -0.611360 1.061833 -1.016774 19 8 0 -2.734875 -0.268066 -0.279307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6660178 0.9800667 0.8634235 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 351.2213480944 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000990 0.000409 -0.000312 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) = -0.340865231788E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9990 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 -0.000171194 0.000086667 0.000203478 2 6 0.000167836 -0.000079915 -0.000027178 3 6 -0.000157837 0.000167934 -0.000026515 4 6 0.000025177 0.000048928 0.000009278 5 6 0.000003090 -0.000185083 0.000015262 6 6 0.000164085 0.000142076 -0.000152233 7 1 0.000000320 0.000000973 -0.000002750 8 1 -0.000031825 -0.000037089 -0.000109307 9 1 0.000014134 -0.000015420 -0.000066260 10 6 0.000075078 -0.000016521 0.000042884 11 6 -0.000043676 -0.000117207 -0.000104932 12 1 0.000039104 -0.000042083 0.000034735 13 1 0.000000198 -0.000008349 0.000001564 14 1 0.000003705 -0.000008841 -0.000006527 15 1 -0.000013152 -0.000000150 0.000004242 16 1 -0.000004173 0.000007104 0.000000307 17 16 -0.000102766 -0.000030329 0.000116937 18 8 -0.000022087 -0.000009875 0.000057944 19 8 0.000053981 0.000097181 0.000009070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203478 RMS 0.000081145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195954 RMS 0.000046011 Search for a local minimum. Step number 27 out of a maximum of 113 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 14 16 15 18 17 19 22 21 23 24 25 26 27 DE= -4.52D-06 DEPred=-4.01D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.5894D-01 5.4319D-02 Trust test= 1.13D+00 RLast= 1.81D-02 DXMaxT set to 3.32D-01 ITU= 1 1 1 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 0 ITU= 0 1 1 0 1 0 0 Eigenvalues --- 0.00425 0.01099 0.01179 0.01485 0.01537 Eigenvalues --- 0.01712 0.01954 0.02401 0.02593 0.03027 Eigenvalues --- 0.03327 0.04695 0.04789 0.05143 0.05244 Eigenvalues --- 0.05618 0.06638 0.08339 0.08463 0.08935 Eigenvalues --- 0.10036 0.10522 0.11406 0.11567 0.11722 Eigenvalues --- 0.11984 0.12200 0.13306 0.14860 0.16803 Eigenvalues --- 0.17643 0.22409 0.25879 0.26176 0.26475 Eigenvalues --- 0.26930 0.26977 0.27672 0.27828 0.28055 Eigenvalues --- 0.29724 0.32153 0.38032 0.44042 0.45869 Eigenvalues --- 0.53059 0.56539 0.60428 0.65123 0.73548 Eigenvalues --- 0.99556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-4.27276816D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17397 -0.15324 -0.02535 0.00462 Iteration 1 RMS(Cart)= 0.00202160 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82253 0.00012 0.00007 -0.00008 -0.00001 2.82252 R2 2.53831 -0.00006 0.00023 -0.00014 0.00009 2.53840 R3 2.04818 0.00000 -0.00003 -0.00003 -0.00006 2.04811 R4 2.84718 0.00004 -0.00002 -0.00006 -0.00008 2.84711 R5 2.08750 0.00002 -0.00006 0.00000 -0.00006 2.08743 R6 3.55452 -0.00008 0.00000 0.00069 0.00068 3.55520 R7 2.80729 -0.00010 0.00002 -0.00013 -0.00011 2.80718 R8 2.52429 0.00008 0.00000 0.00026 0.00025 2.52455 R9 2.89161 -0.00010 -0.00004 -0.00001 -0.00006 2.89155 R10 2.51895 -0.00017 0.00007 -0.00033 -0.00026 2.51869 R11 2.85009 -0.00020 -0.00013 -0.00045 -0.00059 2.84950 R12 2.09389 -0.00006 -0.00004 -0.00008 -0.00012 2.09377 R13 2.73389 -0.00011 0.00027 -0.00036 -0.00008 2.73381 R14 2.04064 0.00000 0.00001 0.00006 0.00007 2.04071 R15 2.04053 0.00000 0.00001 -0.00003 -0.00002 2.04052 R16 2.04233 0.00000 0.00001 0.00000 0.00002 2.04235 R17 2.04357 -0.00001 -0.00001 0.00003 0.00002 2.04359 R18 2.04390 -0.00001 -0.00001 0.00001 0.00000 2.04390 R19 3.20676 -0.00009 -0.00016 -0.00034 -0.00049 3.20627 R20 2.75212 -0.00011 -0.00005 -0.00005 -0.00010 2.75202 A1 2.02737 -0.00006 -0.00015 -0.00032 -0.00047 2.02690 A2 2.06997 0.00001 0.00005 -0.00001 0.00004 2.07001 A3 2.18523 0.00005 0.00009 0.00031 0.00039 2.18562 A4 1.94121 -0.00002 -0.00009 0.00029 0.00019 1.94140 A5 1.97798 0.00004 -0.00009 0.00063 0.00054 1.97851 A6 1.82120 -0.00005 -0.00005 -0.00082 -0.00086 1.82034 A7 1.98264 0.00004 -0.00015 0.00039 0.00023 1.98287 A8 1.79786 -0.00002 0.00024 -0.00007 0.00017 1.79803 A9 1.92722 -0.00001 0.00020 -0.00064 -0.00043 1.92679 A10 1.96550 -0.00001 0.00004 0.00026 0.00029 1.96579 A11 2.13861 0.00001 -0.00001 -0.00012 -0.00012 2.13848 A12 2.17900 -0.00001 -0.00004 -0.00014 -0.00017 2.17883 A13 1.95337 0.00002 -0.00002 -0.00007 -0.00008 1.95329 A14 2.19281 0.00002 0.00000 0.00014 0.00014 2.19295 A15 2.13696 -0.00004 0.00002 -0.00006 -0.00004 2.13691 A16 1.89013 0.00004 0.00015 0.00021 0.00036 1.89049 A17 1.99845 -0.00003 0.00008 -0.00047 -0.00039 1.99806 A18 1.85318 0.00000 -0.00007 -0.00045 -0.00052 1.85266 A19 2.00695 -0.00002 -0.00001 -0.00057 -0.00058 2.00637 A20 1.90281 0.00001 -0.00004 0.00045 0.00042 1.90322 A21 1.80253 -0.00001 -0.00014 0.00090 0.00076 1.80329 A22 2.00860 0.00006 0.00006 0.00051 0.00056 2.00917 A23 2.19513 -0.00004 -0.00005 -0.00038 -0.00043 2.19470 A24 2.07907 -0.00002 -0.00001 -0.00014 -0.00014 2.07893 A25 2.15887 0.00001 0.00004 0.00003 0.00006 2.15893 A26 2.15432 -0.00001 0.00001 -0.00012 -0.00011 2.15421 A27 1.96997 0.00001 -0.00004 0.00009 0.00005 1.97002 A28 2.15408 -0.00001 0.00000 0.00004 0.00004 2.15412 A29 2.15682 0.00001 -0.00001 0.00015 0.00013 2.15695 A30 1.97229 0.00000 0.00002 -0.00019 -0.00017 1.97212 A31 1.68673 0.00002 0.00006 0.00041 0.00046 1.68719 A32 1.94815 -0.00005 0.00006 -0.00059 -0.00053 1.94762 A33 2.04432 -0.00001 -0.00006 -0.00042 -0.00049 2.04383 A34 3.63488 -0.00002 0.00012 -0.00018 -0.00007 3.63481 A35 4.34834 -0.00004 0.00028 -0.00032 -0.00004 4.34830 D1 0.88500 -0.00005 0.00018 -0.00130 -0.00111 0.88388 D2 -3.13920 0.00003 -0.00019 0.00003 -0.00016 -3.13936 D3 -1.04187 0.00001 -0.00003 -0.00092 -0.00095 -1.04283 D4 -2.29219 -0.00008 -0.00031 -0.00192 -0.00223 -2.29442 D5 -0.03320 -0.00001 -0.00068 -0.00059 -0.00128 -0.03448 D6 2.06412 -0.00003 -0.00052 -0.00155 -0.00207 2.06205 D7 -0.00312 0.00001 -0.00008 0.00160 0.00152 -0.00160 D8 3.10869 0.00000 -0.00013 0.00110 0.00097 3.10965 D9 -3.10646 0.00005 0.00045 0.00228 0.00273 -3.10373 D10 0.00535 0.00004 0.00039 0.00178 0.00218 0.00752 D11 -0.78497 0.00003 -0.00047 -0.00053 -0.00100 -0.78598 D12 2.36983 0.00004 -0.00007 -0.00067 -0.00074 2.36909 D13 -3.04150 -0.00004 -0.00013 -0.00199 -0.00212 -3.04362 D14 0.11330 -0.00004 0.00028 -0.00214 -0.00186 0.11145 D15 1.15683 -0.00004 -0.00044 -0.00138 -0.00183 1.15500 D16 -1.97155 -0.00004 -0.00004 -0.00153 -0.00157 -1.97312 D17 1.00908 -0.00001 0.00019 0.00055 0.00073 1.00981 D18 -1.02021 0.00003 0.00021 0.00057 0.00078 -1.01943 D19 3.14014 0.00000 0.00015 0.00047 0.00062 3.14077 D20 -0.11511 0.00002 0.00053 0.00140 0.00194 -0.11317 D21 3.01642 0.00002 0.00115 0.00252 0.00367 3.02009 D22 3.01292 0.00001 0.00012 0.00155 0.00167 3.01459 D23 -0.13874 0.00001 0.00074 0.00266 0.00340 -0.13534 D24 -0.02052 0.00000 -0.00022 0.00019 -0.00003 -0.02055 D25 3.12896 0.00000 -0.00014 0.00020 0.00005 3.12901 D26 3.13593 0.00001 0.00023 0.00003 0.00026 3.13619 D27 0.00222 0.00000 0.00031 0.00003 0.00034 0.00256 D28 0.95196 0.00000 -0.00036 -0.00125 -0.00161 0.95035 D29 -3.06632 -0.00001 -0.00017 -0.00223 -0.00240 -3.06872 D30 -1.08940 -0.00003 -0.00035 -0.00165 -0.00200 -1.09141 D31 -2.17993 0.00000 -0.00095 -0.00233 -0.00328 -2.18321 D32 0.08497 -0.00001 -0.00077 -0.00330 -0.00407 0.08090 D33 2.06189 -0.00004 -0.00095 -0.00273 -0.00367 2.05821 D34 3.14075 -0.00001 -0.00022 -0.00074 -0.00096 3.13979 D35 0.00011 -0.00001 -0.00036 -0.00090 -0.00125 -0.00115 D36 -0.01191 0.00000 0.00046 0.00048 0.00095 -0.01097 D37 3.13063 -0.00001 0.00033 0.00033 0.00065 3.13128 D38 -0.91361 0.00000 0.00010 -0.00060 -0.00050 -0.91411 D39 2.25564 0.00000 0.00015 -0.00014 0.00002 2.25566 D40 3.10940 0.00001 -0.00013 0.00031 0.00018 3.10958 D41 -0.00453 0.00002 -0.00008 0.00078 0.00070 -0.00383 D42 1.09553 0.00002 0.00008 -0.00078 -0.00071 1.09482 D43 -2.01840 0.00003 0.00013 -0.00032 -0.00019 -2.01859 D44 1.11029 0.00003 0.00017 0.00084 0.00101 1.11130 D45 -0.92257 -0.00003 0.00005 0.00060 0.00066 -0.92191 D46 -3.06439 -0.00001 0.00016 0.00054 0.00070 -3.06369 D47 -0.07073 -0.00001 -0.00015 -0.00048 -0.00062 -0.07135 D48 1.86412 0.00003 -0.00043 -0.00015 -0.00058 1.86354 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007500 0.001800 NO RMS Displacement 0.002022 0.001200 NO Predicted change in Energy=-8.529367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.354277 -1.652956 0.055029 2 6 0 -3.031634 -1.626673 -0.638371 3 6 0 -2.204980 -0.448717 -0.192302 4 6 0 -2.988488 0.812243 -0.139505 5 6 0 -4.399510 0.631892 -0.703270 6 6 0 -5.059483 -0.510027 0.027614 7 1 0 -0.355217 -1.480832 0.061569 8 1 0 -4.686157 -2.581691 0.504431 9 1 0 -2.492327 -2.589462 -0.589616 10 6 0 -0.905945 -0.552902 0.101587 11 6 0 -2.554467 1.976841 0.341932 12 1 0 -4.997141 1.563613 -0.751696 13 1 0 -6.041425 -0.364239 0.452718 14 1 0 -3.156574 2.874932 0.361270 15 1 0 -1.564739 2.122780 0.752986 16 1 0 -0.296746 0.284126 0.411932 17 16 0 -3.450530 -1.199371 -2.422003 18 8 0 -4.233897 0.269464 -2.093977 19 8 0 -4.386749 -2.214321 -2.884807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493613 0.000000 3 C 2.476053 1.506623 0.000000 4 C 2.824965 2.489787 1.485494 0.000000 5 C 2.407819 2.641290 2.498953 1.530144 0.000000 6 C 1.343262 2.408860 2.863618 2.462792 1.507890 7 H 4.002768 2.770270 2.133386 3.497533 4.626542 8 H 1.083815 2.226095 3.345332 3.849093 3.444970 9 H 2.181621 1.104623 2.196182 3.467041 3.745316 10 C 3.619845 2.493808 1.335933 2.501745 3.775782 11 C 4.061657 3.764837 2.508163 1.332834 2.511079 12 H 3.377927 3.748864 3.486912 2.230252 1.107976 13 H 2.159958 3.441375 3.891208 3.324946 2.241533 14 H 4.693618 4.612954 3.501231 2.129253 2.776574 15 H 4.746035 4.259819 2.813553 2.130988 3.518431 16 H 4.510346 3.497699 2.131552 2.797939 4.265828 17 S 2.675478 1.881330 2.662036 3.077315 2.684796 18 O 2.885899 2.675735 2.872046 2.380255 1.446669 19 O 2.993129 2.688521 3.889352 4.318786 3.586112 6 7 8 9 10 6 C 0.000000 7 H 4.803513 0.000000 8 H 2.158360 4.490552 0.000000 9 H 3.360850 2.494061 2.451508 0.000000 10 C 4.154418 1.079795 4.309092 2.672442 0.000000 11 C 3.543785 4.107409 5.034950 4.660769 3.029024 12 H 2.216121 5.610482 4.342592 4.852669 4.684614 13 H 1.079897 5.807990 2.599331 4.316733 5.150926 14 H 3.897478 5.187495 5.668761 5.586145 4.108870 15 H 4.435208 3.863550 5.651290 4.986805 2.831537 16 H 4.843763 1.800347 5.242937 3.752490 1.080765 17 S 3.010739 3.978481 3.464332 2.491615 3.641612 18 O 2.406314 4.770123 3.883985 3.670099 4.070878 19 O 3.440842 5.047018 3.422213 2.999578 4.877998 11 12 13 14 15 11 C 0.000000 12 H 2.708033 0.000000 13 H 4.201406 2.501550 0.000000 14 H 1.081423 2.519115 4.338543 0.000000 15 H 1.081584 3.789211 5.129926 1.803638 0.000000 16 H 2.822674 5.008476 5.781295 3.859205 2.259375 17 S 4.304717 3.579945 3.959066 4.942971 4.967237 18 O 3.416032 2.014716 3.186596 3.738627 4.320229 19 O 5.597763 4.381270 4.159307 6.160426 6.325166 16 17 18 19 16 H 0.000000 17 S 4.492026 0.000000 18 O 4.667006 1.696685 0.000000 19 O 5.817117 1.456304 2.611123 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540900 0.132891 1.715849 2 6 0 -0.334561 -0.957710 0.716403 3 6 0 1.069996 -0.940012 0.171591 4 6 0 1.527300 0.427410 -0.185791 5 6 0 0.402179 1.456846 -0.060479 6 6 0 -0.170808 1.365579 1.331315 7 1 0 1.446940 -3.036361 0.292302 8 1 0 -1.000871 -0.113958 2.665663 9 1 0 -0.656067 -1.950450 1.078749 10 6 0 1.796313 -2.051171 0.021568 11 6 0 2.761272 0.759589 -0.564496 12 1 0 0.677019 2.479398 -0.386762 13 1 0 -0.275854 2.267120 1.916437 14 1 0 3.054965 1.768875 -0.818587 15 1 0 3.572364 0.049250 -0.650353 16 1 0 2.800471 -2.056647 -0.378043 17 16 0 -1.370083 -0.433157 -0.764117 18 8 0 -0.611261 1.063504 -1.014980 19 8 0 -2.734037 -0.268159 -0.281182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659404 0.9801066 0.8637072 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 351.2322186888 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000905 0.000198 -0.000366 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340873964036E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9990 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 -0.000104179 0.000155379 0.000151119 2 6 0.000093931 -0.000054976 -0.000160384 3 6 0.000044685 0.000096792 0.000004960 4 6 0.000014176 -0.000092832 -0.000095914 5 6 0.000072913 -0.000020404 0.000120161 6 6 0.000010585 -0.000069470 -0.000083592 7 1 -0.000009829 0.000003187 -0.000003301 8 1 -0.000019431 -0.000009807 -0.000036976 9 1 0.000004991 -0.000008453 -0.000027494 10 6 -0.000071050 -0.000000982 0.000018699 11 6 0.000005843 0.000043152 0.000013511 12 1 0.000017046 -0.000001026 -0.000044323 13 1 -0.000015193 -0.000008800 -0.000007989 14 1 -0.000002680 -0.000005399 -0.000004291 15 1 -0.000001202 -0.000002716 -0.000000878 16 1 -0.000006418 -0.000002143 -0.000001923 17 16 0.000010288 -0.000072310 0.000083203 18 8 -0.000079620 0.000025638 0.000087176 19 8 0.000035144 0.000025169 -0.000011765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160384 RMS 0.000059057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124937 RMS 0.000028338 Search for a local minimum. Step number 28 out of a maximum of 113 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 14 16 15 18 17 19 22 21 23 24 25 26 27 28 DE= -8.73D-07 DEPred=-8.53D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.20D-02 DXMaxT set to 3.32D-01 ITU= 0 1 1 1 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 1 ITU= 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00316 0.01125 0.01255 0.01482 0.01532 Eigenvalues --- 0.01671 0.01923 0.02442 0.02967 0.03057 Eigenvalues --- 0.03448 0.04696 0.04794 0.05167 0.05229 Eigenvalues --- 0.05627 0.06642 0.08366 0.08451 0.08816 Eigenvalues --- 0.09868 0.10584 0.11389 0.11466 0.11745 Eigenvalues --- 0.11972 0.12199 0.13473 0.14762 0.16791 Eigenvalues --- 0.18692 0.22329 0.25911 0.26233 0.26467 Eigenvalues --- 0.26905 0.26979 0.27659 0.27848 0.28056 Eigenvalues --- 0.29614 0.31475 0.37499 0.43896 0.46480 Eigenvalues --- 0.53105 0.57013 0.59496 0.65519 0.71441 Eigenvalues --- 0.97431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.59031691D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95979 0.15153 -0.07850 -0.03662 0.00380 Iteration 1 RMS(Cart)= 0.00147797 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82252 0.00012 0.00004 0.00023 0.00026 2.82278 R2 2.53840 -0.00009 0.00013 -0.00016 -0.00004 2.53836 R3 2.04811 0.00000 -0.00002 -0.00002 -0.00003 2.04808 R4 2.84711 0.00003 0.00001 0.00007 0.00008 2.84719 R5 2.08743 0.00001 -0.00003 0.00001 -0.00002 2.08742 R6 3.55520 -0.00009 -0.00004 -0.00030 -0.00034 3.55486 R7 2.80718 -0.00006 0.00002 -0.00012 -0.00009 2.80708 R8 2.52455 -0.00008 0.00000 -0.00001 -0.00001 2.52454 R9 2.89155 -0.00005 -0.00002 -0.00014 -0.00016 2.89139 R10 2.51869 0.00003 0.00006 -0.00007 -0.00001 2.51868 R11 2.84950 -0.00003 -0.00008 -0.00008 -0.00016 2.84934 R12 2.09377 -0.00001 -0.00001 0.00004 0.00003 2.09380 R13 2.73381 -0.00008 0.00022 -0.00019 0.00002 2.73383 R14 2.04071 0.00001 0.00000 0.00006 0.00006 2.04077 R15 2.04052 -0.00001 0.00001 -0.00001 0.00000 2.04052 R16 2.04235 -0.00001 0.00001 -0.00001 0.00000 2.04235 R17 2.04359 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04390 0.00000 -0.00001 0.00000 -0.00001 2.04389 R19 3.20627 0.00003 -0.00002 0.00005 0.00004 3.20631 R20 2.75202 -0.00004 -0.00005 0.00008 0.00003 2.75204 A1 2.02690 0.00001 -0.00008 -0.00005 -0.00013 2.02677 A2 2.07001 0.00000 0.00004 -0.00015 -0.00011 2.06991 A3 2.18562 -0.00001 0.00003 0.00018 0.00021 2.18583 A4 1.94140 -0.00003 -0.00008 -0.00048 -0.00056 1.94084 A5 1.97851 0.00003 -0.00007 0.00007 -0.00001 1.97851 A6 1.82034 -0.00001 0.00007 0.00016 0.00023 1.82057 A7 1.98287 0.00002 -0.00012 0.00001 -0.00012 1.98276 A8 1.79803 0.00000 0.00017 0.00042 0.00059 1.79862 A9 1.92679 -0.00001 0.00008 -0.00012 -0.00004 1.92675 A10 1.96579 0.00000 0.00002 0.00012 0.00014 1.96593 A11 2.13848 0.00000 0.00000 -0.00011 -0.00011 2.13837 A12 2.17883 0.00000 -0.00003 0.00000 -0.00003 2.17880 A13 1.95329 0.00001 -0.00006 -0.00004 -0.00010 1.95319 A14 2.19295 0.00001 0.00002 0.00009 0.00011 2.19306 A15 2.13691 -0.00002 0.00005 -0.00005 -0.00001 2.13691 A16 1.89049 0.00005 0.00012 0.00048 0.00060 1.89110 A17 1.99806 0.00000 0.00010 0.00009 0.00019 1.99826 A18 1.85266 -0.00002 -0.00005 -0.00027 -0.00032 1.85234 A19 2.00637 0.00000 0.00003 -0.00001 0.00002 2.00639 A20 1.90322 -0.00002 0.00003 -0.00016 -0.00013 1.90310 A21 1.80329 -0.00002 -0.00025 -0.00022 -0.00048 1.80281 A22 2.00917 0.00000 -0.00002 0.00001 -0.00001 2.00915 A23 2.19470 0.00000 0.00002 0.00001 0.00003 2.19473 A24 2.07893 0.00001 0.00000 -0.00001 -0.00001 2.07892 A25 2.15893 -0.00001 0.00001 0.00001 0.00002 2.15895 A26 2.15421 0.00000 0.00000 0.00003 0.00003 2.15424 A27 1.97002 0.00001 -0.00002 -0.00004 -0.00005 1.96997 A28 2.15412 -0.00001 0.00000 0.00000 -0.00001 2.15411 A29 2.15695 0.00000 -0.00002 0.00005 0.00003 2.15698 A30 1.97212 0.00001 0.00003 -0.00005 -0.00002 1.97210 A31 1.68719 -0.00002 -0.00003 -0.00011 -0.00014 1.68706 A32 1.94762 0.00003 -0.00010 0.00059 0.00048 1.94810 A33 2.04383 0.00002 -0.00002 0.00011 0.00008 2.04392 A34 3.63481 0.00000 -0.00014 0.00048 0.00034 3.63516 A35 4.34830 -0.00003 0.00004 -0.00006 -0.00002 4.34828 D1 0.88388 0.00000 0.00015 0.00057 0.00071 0.88460 D2 -3.13936 0.00002 -0.00016 0.00021 0.00005 -3.13931 D3 -1.04283 0.00001 -0.00005 0.00020 0.00015 -1.04267 D4 -2.29442 -0.00003 -0.00003 0.00002 -0.00001 -2.29443 D5 -0.03448 -0.00001 -0.00033 -0.00034 -0.00067 -0.03515 D6 2.06205 -0.00002 -0.00023 -0.00034 -0.00057 2.06148 D7 -0.00160 -0.00003 -0.00004 -0.00034 -0.00038 -0.00198 D8 3.10965 -0.00002 0.00005 -0.00027 -0.00022 3.10943 D9 -3.10373 0.00000 0.00015 0.00026 0.00041 -3.10333 D10 0.00752 0.00001 0.00024 0.00032 0.00056 0.00809 D11 -0.78598 0.00001 -0.00034 -0.00135 -0.00170 -0.78767 D12 2.36909 0.00001 -0.00017 -0.00191 -0.00208 2.36701 D13 -3.04362 -0.00001 -0.00007 -0.00102 -0.00109 -3.04471 D14 0.11145 -0.00001 0.00010 -0.00158 -0.00147 0.10997 D15 1.15500 -0.00001 -0.00021 -0.00115 -0.00136 1.15364 D16 -1.97312 -0.00001 -0.00004 -0.00170 -0.00174 -1.97486 D17 1.00981 -0.00003 0.00009 -0.00021 -0.00012 1.00969 D18 -1.01943 0.00001 0.00008 0.00010 0.00017 -1.01926 D19 3.14077 -0.00001 0.00008 -0.00010 -0.00001 3.14075 D20 -0.11317 0.00003 0.00036 0.00173 0.00209 -0.11108 D21 3.02009 0.00002 0.00062 0.00204 0.00266 3.02275 D22 3.01459 0.00003 0.00019 0.00229 0.00248 3.01707 D23 -0.13534 0.00002 0.00045 0.00261 0.00305 -0.13229 D24 -0.02055 0.00000 -0.00008 0.00038 0.00030 -0.02025 D25 3.12901 0.00000 -0.00006 0.00030 0.00024 3.12925 D26 3.13619 0.00000 0.00011 -0.00024 -0.00013 3.13605 D27 0.00256 0.00000 0.00014 -0.00032 -0.00019 0.00238 D28 0.95035 -0.00001 -0.00018 -0.00120 -0.00138 0.94898 D29 -3.06872 0.00002 0.00005 -0.00072 -0.00067 -3.06939 D30 -1.09141 -0.00001 -0.00024 -0.00111 -0.00135 -1.09276 D31 -2.18321 0.00000 -0.00043 -0.00150 -0.00193 -2.18514 D32 0.08090 0.00003 -0.00020 -0.00102 -0.00123 0.07967 D33 2.05821 0.00000 -0.00049 -0.00142 -0.00191 2.05630 D34 3.13979 0.00000 -0.00011 -0.00006 -0.00017 3.13962 D35 -0.00115 0.00001 -0.00017 0.00004 -0.00013 -0.00128 D36 -0.01097 -0.00001 0.00018 0.00029 0.00046 -0.01050 D37 3.13128 -0.00001 0.00011 0.00039 0.00050 3.13179 D38 -0.91411 0.00003 -0.00001 0.00039 0.00038 -0.91373 D39 2.25566 0.00002 -0.00009 0.00033 0.00024 2.25590 D40 3.10958 -0.00001 -0.00027 -0.00015 -0.00042 3.10916 D41 -0.00383 -0.00002 -0.00036 -0.00021 -0.00057 -0.00440 D42 1.09482 0.00003 0.00001 0.00025 0.00025 1.09508 D43 -2.01859 0.00002 -0.00008 0.00018 0.00011 -2.01848 D44 1.11130 0.00000 0.00013 0.00004 0.00017 1.11147 D45 -0.92191 -0.00004 0.00000 -0.00030 -0.00030 -0.92221 D46 -3.06369 -0.00002 0.00010 -0.00008 0.00001 -3.06367 D47 -0.07135 0.00001 -0.00005 0.00025 0.00020 -0.07115 D48 1.86354 0.00003 -0.00009 0.00031 0.00022 1.86375 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005891 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-2.868109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353869 -1.653444 0.054848 2 6 0 -3.031532 -1.626444 -0.639407 3 6 0 -2.205185 -0.448697 -0.192073 4 6 0 -2.988417 0.812388 -0.139574 5 6 0 -4.399799 0.631730 -0.702105 6 6 0 -5.059320 -0.510671 0.028257 7 1 0 -0.356010 -1.481392 0.063776 8 1 0 -4.685384 -2.582688 0.503423 9 1 0 -2.491924 -2.589092 -0.591429 10 6 0 -0.906571 -0.553350 0.103481 11 6 0 -2.553747 1.977473 0.340089 12 1 0 -4.997804 1.563247 -0.750239 13 1 0 -6.041162 -0.365267 0.453808 14 1 0 -3.155742 2.875643 0.359082 15 1 0 -1.563555 2.123802 0.749868 16 1 0 -0.297527 0.283368 0.414966 17 16 0 -3.451158 -1.198305 -2.422477 18 8 0 -4.234838 0.270083 -2.093106 19 8 0 -4.386744 -2.213683 -2.885669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493752 0.000000 3 C 2.475728 1.506666 0.000000 4 C 2.825348 2.489899 1.485444 0.000000 5 C 2.407719 2.641105 2.498757 1.530058 0.000000 6 C 1.343242 2.408869 2.863298 2.463188 1.507805 7 H 4.001570 2.770185 2.133393 3.497477 4.626456 8 H 1.083797 2.226138 3.344999 3.849634 3.444901 9 H 2.181731 1.104613 2.196131 3.467094 3.745121 10 C 3.618900 2.493766 1.335928 2.501679 3.775715 11 C 4.062679 3.765091 2.508185 1.332830 2.510995 12 H 3.377857 3.748684 3.486859 2.230322 1.107993 13 H 2.159983 3.441447 3.890866 3.325391 2.241475 14 H 4.694752 4.613155 3.501224 2.129243 2.776498 15 H 4.747262 4.260210 2.813662 2.130996 3.518349 16 H 4.509416 3.497694 2.131566 2.797903 4.265892 17 S 2.675664 1.881151 2.662529 3.077120 2.684889 18 O 2.885799 2.675444 2.872292 2.379905 1.446681 19 O 2.993591 2.688335 3.889709 4.318966 3.586712 6 7 8 9 10 6 C 0.000000 7 H 4.802572 0.000000 8 H 2.158441 4.488833 0.000000 9 H 3.360859 2.493676 2.451532 0.000000 10 C 4.153650 1.079795 4.307852 2.672169 0.000000 11 C 3.544854 4.107328 5.036429 4.661015 3.028900 12 H 2.216071 5.610588 4.342585 4.852481 4.684763 13 H 1.079930 5.806790 2.599529 4.316828 5.149963 14 H 3.898740 5.187433 5.670451 5.586363 4.108783 15 H 4.436388 3.863458 5.653105 4.987215 2.831358 16 H 4.843007 1.800314 5.241697 3.752230 1.080766 17 S 3.010835 3.980143 3.464206 2.491416 3.642987 18 O 2.406144 4.771280 3.883718 3.669832 4.071903 19 O 3.441450 5.048000 3.422177 2.999135 4.878865 11 12 13 14 15 11 C 0.000000 12 H 2.708100 0.000000 13 H 4.202787 2.501497 0.000000 14 H 1.081419 2.519160 4.340290 0.000000 15 H 1.081579 3.789275 5.131479 1.803618 0.000000 16 H 2.822433 5.008831 5.780274 3.859068 2.258801 17 S 4.303799 3.579757 3.959177 4.941801 4.966207 18 O 3.414920 2.014369 3.186416 3.737194 4.319089 19 O 5.597426 4.381627 4.160030 6.159953 6.324659 16 17 18 19 16 H 0.000000 17 S 4.493532 0.000000 18 O 4.668299 1.696704 0.000000 19 O 5.818174 1.456318 2.611576 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541093 0.130065 1.716101 2 6 0 -0.334705 -0.958811 0.714578 3 6 0 1.070315 -0.939929 0.170880 4 6 0 1.527177 0.427842 -0.185523 5 6 0 0.402140 1.456950 -0.057820 6 6 0 -0.171126 1.363405 1.333615 7 1 0 1.448527 -3.036064 0.291459 8 1 0 -1.001573 -0.118527 2.665193 9 1 0 -0.656119 -1.952216 1.075144 10 6 0 1.797518 -2.050567 0.021351 11 6 0 2.760521 0.760494 -0.565841 12 1 0 0.676508 2.480122 -0.382611 13 1 0 -0.276332 2.264022 1.920188 14 1 0 3.053761 1.770075 -0.819267 15 1 0 3.571506 0.050303 -0.653848 16 1 0 2.802088 -2.055323 -0.377234 17 16 0 -1.369977 -0.431970 -0.765077 18 8 0 -0.611244 1.065237 -1.013068 19 8 0 -2.734158 -0.268682 -0.282161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6658034 0.9799642 0.8637413 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 351.2299272026 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000599 0.000016 -0.000109 Ang= -0.07 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) = -0.340877201808E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9990 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 -0.000071793 0.000108944 0.000037887 2 6 0.000058895 -0.000042310 -0.000036069 3 6 0.000083500 0.000069606 -0.000023372 4 6 0.000000504 -0.000099836 -0.000071704 5 6 0.000019471 0.000032613 0.000030064 6 6 0.000004959 -0.000071539 -0.000012006 7 1 -0.000011219 0.000001197 -0.000004697 8 1 -0.000018805 -0.000001207 -0.000013894 9 1 0.000002252 -0.000020268 -0.000028321 10 6 -0.000050316 0.000000235 0.000012874 11 6 0.000010481 0.000049686 0.000025175 12 1 0.000019938 0.000013412 -0.000000605 13 1 -0.000003247 -0.000013755 -0.000011698 14 1 -0.000005850 -0.000003500 -0.000004086 15 1 0.000001591 -0.000004202 0.000000859 16 1 -0.000009001 -0.000001466 0.000001162 17 16 0.000022305 -0.000046379 0.000080812 18 8 -0.000081164 -0.000022778 0.000014873 19 8 0.000027497 0.000051545 0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108944 RMS 0.000039505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071714 RMS 0.000020251 Search for a local minimum. Step number 29 out of a maximum of 113 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 14 16 15 18 17 19 21 23 24 25 26 27 28 29 DE= -3.24D-07 DEPred=-2.87D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.83D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 1 1 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 -1 ITU= 1 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00267 0.01112 0.01320 0.01493 0.01532 Eigenvalues --- 0.01645 0.01951 0.02462 0.02995 0.03064 Eigenvalues --- 0.03678 0.04703 0.04775 0.05088 0.05237 Eigenvalues --- 0.05638 0.06905 0.08366 0.08529 0.08888 Eigenvalues --- 0.09720 0.10769 0.11411 0.11714 0.11765 Eigenvalues --- 0.12107 0.12197 0.13475 0.14947 0.16723 Eigenvalues --- 0.18166 0.22291 0.25699 0.25900 0.26489 Eigenvalues --- 0.26961 0.26983 0.27668 0.27883 0.28057 Eigenvalues --- 0.29116 0.30743 0.36493 0.43789 0.45602 Eigenvalues --- 0.52981 0.57003 0.59563 0.65182 0.70093 Eigenvalues --- 0.97946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.55826850D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37866 -0.28769 -0.17114 0.06542 0.01475 Iteration 1 RMS(Cart)= 0.00098163 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82278 0.00007 0.00007 0.00000 0.00007 2.82285 R2 2.53836 -0.00007 -0.00011 -0.00003 -0.00014 2.53822 R3 2.04808 0.00000 -0.00001 -0.00001 -0.00002 2.04806 R4 2.84719 0.00003 0.00003 0.00007 0.00009 2.84728 R5 2.08742 0.00002 0.00001 -0.00002 -0.00001 2.08741 R6 3.55486 -0.00007 -0.00004 -0.00014 -0.00018 3.55468 R7 2.80708 -0.00003 -0.00006 -0.00003 -0.00010 2.80699 R8 2.52454 -0.00007 0.00002 -0.00014 -0.00012 2.52442 R9 2.89139 -0.00001 -0.00006 -0.00001 -0.00007 2.89132 R10 2.51868 0.00005 -0.00006 0.00021 0.00015 2.51884 R11 2.84934 0.00001 -0.00006 -0.00004 -0.00009 2.84925 R12 2.09380 0.00000 0.00001 0.00000 0.00001 2.09382 R13 2.73383 -0.00003 -0.00012 -0.00005 -0.00017 2.73366 R14 2.04077 0.00000 0.00003 -0.00002 0.00001 2.04078 R15 2.04052 -0.00001 -0.00001 0.00001 0.00000 2.04052 R16 2.04235 -0.00001 0.00000 0.00000 0.00000 2.04235 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R19 3.20631 0.00001 0.00001 0.00010 0.00011 3.20641 R20 2.75204 -0.00005 0.00002 0.00005 0.00007 2.75211 A1 2.02677 0.00002 -0.00002 0.00004 0.00002 2.02680 A2 2.06991 0.00000 -0.00007 -0.00001 -0.00008 2.06983 A3 2.18583 -0.00002 0.00008 -0.00003 0.00005 2.18588 A4 1.94084 0.00000 -0.00014 -0.00009 -0.00024 1.94061 A5 1.97851 0.00002 0.00009 0.00002 0.00011 1.97861 A6 1.82057 -0.00002 0.00000 -0.00011 -0.00011 1.82046 A7 1.98276 0.00001 0.00006 0.00004 0.00010 1.98285 A8 1.79862 -0.00001 0.00012 0.00015 0.00027 1.79889 A9 1.92675 0.00000 -0.00013 -0.00001 -0.00014 1.92661 A10 1.96593 -0.00002 0.00007 -0.00009 -0.00002 1.96591 A11 2.13837 0.00000 -0.00006 0.00001 -0.00004 2.13833 A12 2.17880 0.00001 -0.00001 0.00008 0.00007 2.17887 A13 1.95319 0.00003 -0.00002 0.00016 0.00014 1.95333 A14 2.19306 0.00000 0.00005 -0.00003 0.00003 2.19309 A15 2.13691 -0.00003 -0.00003 -0.00014 -0.00016 2.13675 A16 1.89110 0.00002 0.00019 0.00003 0.00022 1.89131 A17 1.99826 0.00000 0.00000 -0.00004 -0.00004 1.99822 A18 1.85234 -0.00001 -0.00014 0.00009 -0.00004 1.85230 A19 2.00639 0.00001 -0.00003 0.00003 0.00001 2.00640 A20 1.90310 -0.00001 -0.00003 -0.00013 -0.00016 1.90294 A21 1.80281 0.00000 -0.00003 0.00001 -0.00002 1.80279 A22 2.00915 0.00000 0.00003 0.00002 0.00005 2.00920 A23 2.19473 -0.00001 -0.00002 -0.00004 -0.00006 2.19467 A24 2.07892 0.00001 -0.00001 0.00001 0.00001 2.07892 A25 2.15895 -0.00001 0.00000 -0.00001 -0.00001 2.15894 A26 2.15424 0.00000 0.00000 0.00004 0.00004 2.15428 A27 1.96997 0.00001 0.00000 -0.00003 -0.00003 1.96994 A28 2.15411 -0.00001 0.00000 -0.00005 -0.00005 2.15406 A29 2.15698 0.00000 0.00003 -0.00004 0.00000 2.15697 A30 1.97210 0.00001 -0.00004 0.00009 0.00005 1.97215 A31 1.68706 0.00002 -0.00003 0.00015 0.00011 1.68717 A32 1.94810 -0.00003 0.00014 -0.00039 -0.00026 1.94784 A33 2.04392 -0.00001 0.00003 -0.00014 -0.00011 2.04380 A34 3.63516 -0.00001 0.00010 -0.00025 -0.00014 3.63501 A35 4.34828 -0.00002 -0.00011 0.00004 -0.00006 4.34822 D1 0.88460 -0.00002 0.00008 0.00004 0.00012 0.88472 D2 -3.13931 0.00001 0.00011 0.00003 0.00014 -3.13916 D3 -1.04267 0.00000 0.00000 -0.00004 -0.00004 -1.04272 D4 -2.29443 -0.00003 -0.00013 0.00008 -0.00005 -2.29449 D5 -0.03515 0.00001 -0.00010 0.00007 -0.00003 -0.03518 D6 2.06148 0.00000 -0.00021 -0.00001 -0.00021 2.06127 D7 -0.00198 0.00000 -0.00001 0.00012 0.00011 -0.00186 D8 3.10943 0.00000 0.00000 0.00000 0.00000 3.10943 D9 -3.10333 0.00000 0.00023 0.00008 0.00030 -3.10302 D10 0.00809 0.00001 0.00024 -0.00005 0.00019 0.00827 D11 -0.78767 0.00003 -0.00046 -0.00038 -0.00084 -0.78851 D12 2.36701 0.00002 -0.00074 -0.00075 -0.00148 2.36552 D13 -3.04471 -0.00001 -0.00051 -0.00035 -0.00087 -3.04557 D14 0.10997 -0.00002 -0.00079 -0.00072 -0.00151 0.10846 D15 1.15364 -0.00001 -0.00046 -0.00046 -0.00092 1.15272 D16 -1.97486 -0.00002 -0.00074 -0.00083 -0.00156 -1.97643 D17 1.00969 -0.00002 -0.00005 -0.00019 -0.00024 1.00945 D18 -1.01926 0.00000 0.00006 -0.00010 -0.00004 -1.01930 D19 3.14075 -0.00002 -0.00001 -0.00024 -0.00025 3.14051 D20 -0.11108 0.00001 0.00067 0.00054 0.00121 -0.10987 D21 3.02275 0.00000 0.00076 0.00054 0.00130 3.02405 D22 3.01707 0.00002 0.00095 0.00092 0.00187 3.01893 D23 -0.13229 0.00001 0.00104 0.00091 0.00196 -0.13033 D24 -0.02025 0.00001 0.00019 0.00030 0.00049 -0.01976 D25 3.12925 0.00001 0.00015 0.00028 0.00043 3.12969 D26 3.13605 0.00000 -0.00012 -0.00011 -0.00023 3.13582 D27 0.00238 0.00000 -0.00016 -0.00013 -0.00029 0.00209 D28 0.94898 -0.00001 -0.00049 -0.00040 -0.00089 0.94809 D29 -3.06939 0.00000 -0.00036 -0.00036 -0.00072 -3.07012 D30 -1.09276 0.00000 -0.00048 -0.00031 -0.00079 -1.09355 D31 -2.18514 -0.00001 -0.00058 -0.00040 -0.00098 -2.18612 D32 0.07967 0.00001 -0.00045 -0.00036 -0.00081 0.07886 D33 2.05630 0.00001 -0.00057 -0.00031 -0.00088 2.05542 D34 3.13962 0.00000 -0.00005 0.00005 0.00000 3.13962 D35 -0.00128 0.00000 0.00000 0.00007 0.00007 -0.00121 D36 -0.01050 -0.00001 0.00005 0.00004 0.00010 -0.01041 D37 3.13179 -0.00001 0.00010 0.00007 0.00016 3.13195 D38 -0.91373 0.00002 0.00010 0.00006 0.00016 -0.91358 D39 2.25590 0.00002 0.00009 0.00018 0.00026 2.25616 D40 3.10916 0.00001 -0.00005 0.00007 0.00001 3.10917 D41 -0.00440 0.00001 -0.00006 0.00018 0.00012 -0.00428 D42 1.09508 0.00001 0.00002 0.00012 0.00014 1.09522 D43 -2.01848 0.00001 0.00001 0.00023 0.00025 -2.01823 D44 1.11147 -0.00002 0.00007 -0.00033 -0.00025 1.11122 D45 -0.92221 -0.00002 -0.00006 -0.00034 -0.00041 -0.92262 D46 -3.06367 -0.00002 0.00000 -0.00033 -0.00032 -3.06400 D47 -0.07115 0.00001 0.00006 0.00033 0.00039 -0.07076 D48 1.86375 0.00003 0.00017 0.00029 0.00045 1.86421 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004051 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-1.096435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353517 -1.653712 0.054586 2 6 0 -3.031321 -1.626358 -0.640006 3 6 0 -2.205117 -0.448671 -0.192086 4 6 0 -2.988299 0.812398 -0.139882 5 6 0 -4.399961 0.631644 -0.701579 6 6 0 -5.059042 -0.511056 0.028611 7 1 0 -0.356475 -1.481765 0.065475 8 1 0 -4.684852 -2.583217 0.502730 9 1 0 -2.491606 -2.588973 -0.592702 10 6 0 -0.906901 -0.553626 0.104818 11 6 0 -2.553371 1.977848 0.338882 12 1 0 -4.998098 1.563110 -0.749170 13 1 0 -6.040791 -0.365962 0.454489 14 1 0 -3.155419 2.875988 0.357655 15 1 0 -1.562936 2.124458 0.747972 16 1 0 -0.297993 0.282888 0.417110 17 16 0 -3.451605 -1.197679 -2.422689 18 8 0 -4.235741 0.270388 -2.092678 19 8 0 -4.387242 -2.213001 -2.886016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493790 0.000000 3 C 2.475599 1.506715 0.000000 4 C 2.825480 2.489881 1.485394 0.000000 5 C 2.407653 2.641124 2.498800 1.530021 0.000000 6 C 1.343169 2.408859 2.863125 2.463310 1.507756 7 H 4.000753 2.770092 2.133330 3.497407 4.626515 8 H 1.083788 2.226115 3.344868 3.849863 3.444830 9 H 2.181836 1.104607 2.196238 3.467142 3.745136 10 C 3.618269 2.493728 1.335864 2.501623 3.775792 11 C 4.063198 3.765230 2.508227 1.332911 2.510920 12 H 3.377788 3.748711 3.486882 2.230267 1.107999 13 H 2.159888 3.441428 3.890668 3.325586 2.241436 14 H 4.695260 4.613225 3.501235 2.129290 2.776318 15 H 4.747914 4.260429 2.813734 2.131067 3.518296 16 H 4.508782 3.497684 2.131530 2.797922 4.266056 17 S 2.675500 1.881054 2.662768 3.076730 2.684775 18 O 2.885614 2.675542 2.872756 2.379768 1.446592 19 O 2.993507 2.688351 3.889960 4.318719 3.586632 6 7 8 9 10 6 C 0.000000 7 H 4.801851 0.000000 8 H 2.158393 4.487676 0.000000 9 H 3.360877 2.493570 2.451598 0.000000 10 C 4.153058 1.079796 4.307028 2.672165 0.000000 11 C 3.545321 4.107313 5.037199 4.661278 3.028862 12 H 2.216038 5.610666 4.342512 4.852502 4.684843 13 H 1.079933 5.805841 2.599445 4.316839 5.149205 14 H 3.899245 5.187433 5.671255 5.586557 4.108772 15 H 4.436910 3.863443 5.654088 4.987611 2.831282 16 H 4.842403 1.800297 5.240841 3.752232 1.080763 17 S 3.010677 3.981393 3.463913 2.491214 3.643983 18 O 2.405898 4.772459 3.883414 3.669860 4.072979 19 O 3.441364 5.049068 3.421875 2.999013 4.879691 11 12 13 14 15 11 C 0.000000 12 H 2.707869 0.000000 13 H 4.203441 2.501465 0.000000 14 H 1.081420 2.518764 4.341082 0.000000 15 H 1.081578 3.789048 5.132204 1.803648 0.000000 16 H 2.822363 5.009008 5.779458 3.859091 2.258523 17 S 4.303146 3.579701 3.959013 4.940930 4.965556 18 O 3.414421 2.014282 3.186096 3.736359 4.318652 19 O 5.596987 4.381583 4.159898 6.159269 6.324249 16 17 18 19 16 H 0.000000 17 S 4.494641 0.000000 18 O 4.669587 1.696760 0.000000 19 O 5.819111 1.456355 2.611428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541274 0.127658 1.716114 2 6 0 -0.334539 -0.959927 0.713205 3 6 0 1.070718 -0.939902 0.170027 4 6 0 1.526865 0.428308 -0.185397 5 6 0 0.401754 1.457060 -0.055942 6 6 0 -0.171527 1.361501 1.335297 7 1 0 1.450317 -3.035732 0.290440 8 1 0 -1.001981 -0.122280 2.664733 9 1 0 -0.655902 -1.953874 1.072305 10 6 0 1.798816 -2.049924 0.020830 11 6 0 2.759861 0.761753 -0.566429 12 1 0 0.675955 2.480730 -0.379323 13 1 0 -0.277020 2.261306 1.923071 14 1 0 3.052517 1.771695 -0.819092 15 1 0 3.570984 0.051900 -0.655864 16 1 0 2.803686 -2.053905 -0.377001 17 16 0 -1.369785 -0.431300 -0.765707 18 8 0 -0.611665 1.066636 -1.011547 19 8 0 -2.734091 -0.268912 -0.282728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657882 0.9799285 0.8637686 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 351.2312808913 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000508 0.000003 -0.000151 Ang= -0.06 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) = -0.340878690788E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9990 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 -0.000015864 0.000016126 0.000030947 2 6 0.000042592 -0.000018733 -0.000029927 3 6 0.000002743 0.000031966 -0.000031020 4 6 0.000031778 0.000016096 -0.000013375 5 6 0.000009124 0.000063007 0.000031365 6 6 -0.000055400 -0.000023685 0.000022342 7 1 -0.000007500 -0.000001656 -0.000003898 8 1 -0.000019628 -0.000005043 -0.000002112 9 1 0.000004166 -0.000017469 -0.000013361 10 6 0.000031265 -0.000004877 0.000015548 11 6 -0.000011446 -0.000033886 -0.000009214 12 1 0.000014736 0.000017724 0.000005961 13 1 -0.000008767 -0.000009406 -0.000009625 14 1 -0.000003301 -0.000005991 -0.000002488 15 1 -0.000002382 -0.000005442 -0.000000470 16 1 -0.000006356 0.000002117 0.000000885 17 16 0.000006261 -0.000048329 0.000038595 18 8 -0.000060602 -0.000035166 -0.000044720 19 8 0.000048580 0.000062649 0.000014570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063007 RMS 0.000026145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079522 RMS 0.000016751 Search for a local minimum. Step number 30 out of a maximum of 113 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 14 16 15 18 17 19 21 23 24 25 26 27 28 29 30 DE= -1.49D-07 DEPred=-1.10D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.15D-03 DXMaxT set to 3.32D-01 ITU= 0 0 0 1 1 1 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 0 ITU= -1 1 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00240 0.01094 0.01273 0.01490 0.01540 Eigenvalues --- 0.01634 0.01950 0.02372 0.02838 0.03066 Eigenvalues --- 0.03669 0.04705 0.04779 0.05165 0.05246 Eigenvalues --- 0.05633 0.06508 0.08398 0.08434 0.08972 Eigenvalues --- 0.09705 0.10629 0.11403 0.11710 0.11830 Eigenvalues --- 0.11972 0.12201 0.13452 0.15000 0.16665 Eigenvalues --- 0.17841 0.21133 0.25648 0.25932 0.26489 Eigenvalues --- 0.26951 0.26984 0.27626 0.27898 0.28067 Eigenvalues --- 0.29143 0.31247 0.37007 0.44436 0.44817 Eigenvalues --- 0.53486 0.57309 0.60225 0.66686 0.70608 Eigenvalues --- 1.06221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.13103479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29805 -0.18306 -0.12510 -0.01168 0.02179 Iteration 1 RMS(Cart)= 0.00056484 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82285 0.00007 0.00004 -0.00003 0.00002 2.82287 R2 2.53822 0.00002 -0.00008 0.00002 -0.00005 2.53817 R3 2.04806 0.00001 0.00000 0.00002 0.00001 2.04808 R4 2.84728 0.00001 0.00004 -0.00001 0.00003 2.84731 R5 2.08741 0.00002 0.00000 0.00001 0.00001 2.08742 R6 3.55468 -0.00004 -0.00010 0.00002 -0.00007 3.55460 R7 2.80699 0.00000 -0.00004 -0.00003 -0.00007 2.80692 R8 2.52442 0.00002 -0.00004 0.00008 0.00004 2.52446 R9 2.89132 0.00001 -0.00004 0.00000 -0.00003 2.89129 R10 2.51884 -0.00005 0.00004 -0.00007 -0.00003 2.51881 R11 2.84925 0.00005 -0.00003 0.00002 -0.00001 2.84924 R12 2.09382 0.00001 0.00002 -0.00001 0.00000 2.09382 R13 2.73366 0.00003 -0.00007 0.00006 -0.00002 2.73365 R14 2.04078 0.00000 0.00001 0.00001 0.00001 2.04079 R15 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 R16 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04234 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R19 3.20641 0.00001 0.00007 0.00000 0.00007 3.20648 R20 2.75211 -0.00008 0.00003 -0.00001 0.00002 2.75213 A1 2.02680 0.00001 0.00002 0.00005 0.00007 2.02686 A2 2.06983 0.00001 -0.00004 0.00001 -0.00003 2.06980 A3 2.18588 -0.00002 0.00002 -0.00006 -0.00004 2.18584 A4 1.94061 0.00001 -0.00013 -0.00004 -0.00016 1.94044 A5 1.97861 0.00001 0.00004 0.00003 0.00007 1.97868 A6 1.82046 0.00000 0.00001 0.00003 0.00005 1.82051 A7 1.98285 0.00001 0.00003 0.00008 0.00011 1.98297 A8 1.79889 -0.00002 0.00012 -0.00005 0.00007 1.79897 A9 1.92661 0.00000 -0.00008 -0.00007 -0.00015 1.92646 A10 1.96591 0.00000 0.00000 -0.00001 0.00000 1.96591 A11 2.13833 0.00000 -0.00002 -0.00002 -0.00004 2.13829 A12 2.17887 0.00001 0.00002 0.00003 0.00005 2.17892 A13 1.95333 0.00002 0.00003 0.00008 0.00011 1.95343 A14 2.19309 -0.00001 0.00002 -0.00001 0.00001 2.19310 A15 2.13675 -0.00001 -0.00005 -0.00007 -0.00012 2.13663 A16 1.89131 0.00001 0.00012 0.00002 0.00014 1.89145 A17 1.99822 0.00000 0.00001 -0.00005 -0.00004 1.99818 A18 1.85230 -0.00002 -0.00004 0.00007 0.00003 1.85233 A19 2.00640 0.00000 0.00002 0.00004 0.00006 2.00646 A20 1.90294 0.00000 -0.00005 -0.00016 -0.00022 1.90272 A21 1.80279 0.00001 -0.00007 0.00008 0.00000 1.80280 A22 2.00920 -0.00001 0.00000 -0.00001 -0.00001 2.00919 A23 2.19467 0.00000 0.00000 -0.00001 -0.00001 2.19466 A24 2.07892 0.00001 0.00000 0.00001 0.00002 2.07894 A25 2.15894 -0.00001 -0.00001 -0.00003 -0.00004 2.15890 A26 2.15428 0.00000 0.00002 -0.00001 0.00001 2.15429 A27 1.96994 0.00001 -0.00001 0.00004 0.00003 1.96997 A28 2.15406 -0.00001 -0.00001 0.00000 -0.00001 2.15405 A29 2.15697 0.00000 0.00000 0.00002 0.00002 2.15700 A30 1.97215 0.00001 0.00001 -0.00002 -0.00001 1.97214 A31 1.68717 0.00002 0.00000 0.00005 0.00005 1.68722 A32 1.94784 -0.00002 -0.00005 0.00005 0.00000 1.94784 A33 2.04380 -0.00001 -0.00001 -0.00001 -0.00002 2.04379 A34 3.63501 0.00000 -0.00005 0.00010 0.00005 3.63506 A35 4.34822 -0.00001 -0.00008 -0.00001 -0.00008 4.34814 D1 0.88472 -0.00001 0.00010 0.00002 0.00012 0.88484 D2 -3.13916 0.00001 0.00007 0.00012 0.00019 -3.13897 D3 -1.04272 0.00001 0.00001 0.00007 0.00008 -1.04264 D4 -2.29449 -0.00002 0.00005 -0.00009 -0.00005 -2.29453 D5 -0.03518 0.00000 0.00001 0.00001 0.00002 -0.03516 D6 2.06127 0.00000 -0.00005 -0.00004 -0.00009 2.06118 D7 -0.00186 0.00000 -0.00001 -0.00001 -0.00002 -0.00188 D8 3.10943 0.00000 0.00000 -0.00020 -0.00019 3.10924 D9 -3.10302 0.00000 0.00005 0.00011 0.00016 -3.10286 D10 0.00827 0.00000 0.00006 -0.00008 -0.00002 0.00826 D11 -0.78851 0.00001 -0.00038 -0.00011 -0.00049 -0.78901 D12 2.36552 0.00001 -0.00068 -0.00025 -0.00093 2.36459 D13 -3.04557 -0.00001 -0.00035 -0.00019 -0.00054 -3.04611 D14 0.10846 -0.00001 -0.00065 -0.00033 -0.00098 0.10749 D15 1.15272 0.00000 -0.00035 -0.00011 -0.00047 1.15226 D16 -1.97643 0.00000 -0.00065 -0.00025 -0.00090 -1.97733 D17 1.00945 -0.00001 -0.00011 -0.00029 -0.00040 1.00905 D18 -1.01930 -0.00001 -0.00003 -0.00024 -0.00027 -1.01956 D19 3.14051 -0.00001 -0.00010 -0.00027 -0.00037 3.14014 D20 -0.10987 0.00000 0.00052 0.00020 0.00072 -0.10916 D21 3.02405 0.00000 0.00051 0.00014 0.00064 3.02469 D22 3.01893 0.00001 0.00083 0.00034 0.00116 3.02010 D23 -0.13033 0.00000 0.00081 0.00028 0.00109 -0.12924 D24 -0.01976 0.00000 0.00022 0.00011 0.00032 -0.01944 D25 3.12969 0.00000 0.00018 0.00010 0.00028 3.12996 D26 3.13582 0.00000 -0.00012 -0.00005 -0.00017 3.13566 D27 0.00209 0.00000 -0.00015 -0.00006 -0.00021 0.00187 D28 0.94809 -0.00001 -0.00036 -0.00019 -0.00055 0.94754 D29 -3.07012 0.00000 -0.00023 -0.00016 -0.00039 -3.07051 D30 -1.09355 0.00000 -0.00034 -0.00005 -0.00038 -1.09394 D31 -2.18612 0.00000 -0.00035 -0.00013 -0.00048 -2.18660 D32 0.07886 0.00001 -0.00021 -0.00010 -0.00032 0.07854 D33 2.05542 0.00001 -0.00032 0.00001 -0.00031 2.05511 D34 3.13962 0.00000 0.00002 0.00004 0.00005 3.13967 D35 -0.00121 0.00000 0.00006 0.00003 0.00009 -0.00112 D36 -0.01041 0.00000 0.00000 -0.00003 -0.00003 -0.01043 D37 3.13195 0.00000 0.00005 -0.00003 0.00001 3.13196 D38 -0.91358 0.00002 0.00007 0.00011 0.00018 -0.91340 D39 2.25616 0.00002 0.00006 0.00028 0.00035 2.25651 D40 3.10917 0.00001 -0.00006 0.00013 0.00007 3.10924 D41 -0.00428 0.00001 -0.00007 0.00031 0.00024 -0.00404 D42 1.09522 0.00000 0.00006 0.00012 0.00018 1.09539 D43 -2.01823 0.00000 0.00005 0.00029 0.00034 -2.01789 D44 1.11122 -0.00002 -0.00008 -0.00041 -0.00049 1.11073 D45 -0.92262 -0.00002 -0.00017 -0.00039 -0.00055 -0.92317 D46 -3.06400 -0.00003 -0.00012 -0.00040 -0.00052 -3.06451 D47 -0.07076 0.00001 0.00016 0.00043 0.00059 -0.07017 D48 1.86421 0.00002 0.00024 0.00044 0.00067 1.86488 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002222 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-5.894727D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353299 -1.653788 0.054533 2 6 0 -3.031243 -1.626285 -0.640336 3 6 0 -2.205099 -0.448637 -0.192149 4 6 0 -2.988227 0.812428 -0.140108 5 6 0 -4.400100 0.631658 -0.701221 6 6 0 -5.058925 -0.511220 0.028910 7 1 0 -0.356776 -1.482037 0.066431 8 1 0 -4.684548 -2.583431 0.502473 9 1 0 -2.491506 -2.588916 -0.593483 10 6 0 -0.907062 -0.553808 0.105555 11 6 0 -2.553163 1.978007 0.338174 12 1 0 -4.998252 1.563133 -0.748498 13 1 0 -6.040669 -0.366351 0.454895 14 1 0 -3.155227 2.876141 0.356879 15 1 0 -1.562590 2.124779 0.746871 16 1 0 -0.298218 0.282580 0.418286 17 16 0 -3.451809 -1.197246 -2.422825 18 8 0 -4.236495 0.270474 -2.092402 19 8 0 -4.387079 -2.212779 -2.886468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493798 0.000000 3 C 2.475481 1.506732 0.000000 4 C 2.825514 2.489860 1.485356 0.000000 5 C 2.407617 2.641171 2.498844 1.530003 0.000000 6 C 1.343140 2.408891 2.863059 2.463412 1.507751 7 H 4.000230 2.770036 2.133325 3.497394 4.626604 8 H 1.083795 2.226108 3.344773 3.849970 3.444792 9 H 2.181894 1.104613 2.196336 3.467192 3.745188 10 C 3.617888 2.493733 1.335885 2.501640 3.775915 11 C 4.063358 3.765231 2.508185 1.332895 2.510811 12 H 3.377781 3.748762 3.486897 2.230223 1.108001 13 H 2.159861 3.441454 3.890634 3.325800 2.241449 14 H 4.695429 4.613204 3.501189 2.129271 2.776146 15 H 4.748153 4.260489 2.813724 2.131065 3.518216 16 H 4.508383 3.497695 2.131549 2.797980 4.266214 17 S 2.675522 1.881015 2.662822 3.076442 2.684784 18 O 2.885439 2.675598 2.873091 2.379777 1.446584 19 O 2.993843 2.688378 3.890063 4.318699 3.586962 6 7 8 9 10 6 C 0.000000 7 H 4.801468 0.000000 8 H 2.158351 4.486960 0.000000 9 H 3.360927 2.493539 2.451649 0.000000 10 C 4.152789 1.079793 4.306543 2.672224 0.000000 11 C 3.545523 4.107295 5.037510 4.661391 3.028837 12 H 2.216075 5.610746 4.342503 4.852558 4.684942 13 H 1.079940 5.805368 2.599379 4.316879 5.148893 14 H 3.899467 5.187428 5.671591 5.586641 4.108767 15 H 4.437152 3.863432 5.654519 4.987820 2.831224 16 H 4.842113 1.800307 5.240323 3.752289 1.080757 17 S 3.010724 3.982051 3.463888 2.491068 3.644511 18 O 2.405702 4.773266 3.883156 3.669858 4.073768 19 O 3.441818 5.049449 3.422104 2.998742 4.880052 11 12 13 14 15 11 C 0.000000 12 H 2.707662 0.000000 13 H 4.203847 2.501539 0.000000 14 H 1.081423 2.518450 4.341559 0.000000 15 H 1.081579 3.788845 5.132657 1.803644 0.000000 16 H 2.822352 5.009143 5.779116 3.859123 2.258384 17 S 4.302663 3.579742 3.959022 4.940365 4.965076 18 O 3.414231 2.014279 3.185798 3.735990 4.318529 19 O 5.596807 4.382005 4.160333 6.159048 6.324026 16 17 18 19 16 H 0.000000 17 S 4.495212 0.000000 18 O 4.670516 1.696795 0.000000 19 O 5.819536 1.456366 2.611467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541157 0.126575 1.716186 2 6 0 -0.334482 -0.960391 0.712581 3 6 0 1.070847 -0.939915 0.169561 4 6 0 1.526696 0.428450 -0.185494 5 6 0 0.401702 1.457173 -0.055013 6 6 0 -0.171495 1.360665 1.336189 7 1 0 1.451043 -3.035620 0.290176 8 1 0 -1.001932 -0.123964 2.664620 9 1 0 -0.655958 -1.954569 1.070955 10 6 0 1.799368 -2.049725 0.020669 11 6 0 2.759463 0.762170 -0.566972 12 1 0 0.675928 2.481039 -0.377760 13 1 0 -0.277145 2.260091 1.924528 14 1 0 3.051905 1.772261 -0.819298 15 1 0 3.570603 0.052434 -0.657185 16 1 0 2.804374 -2.053410 -0.376804 17 16 0 -1.369695 -0.430877 -0.765989 18 8 0 -0.612024 1.067527 -1.010597 19 8 0 -2.734145 -0.269308 -0.283109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656848 0.9799095 0.8637688 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 351.2297894180 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000239 -0.000021 -0.000058 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) = -0.340879483686E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 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 -0.000006710 -0.000035039 0.000021348 2 6 0.000037526 -0.000003722 -0.000028344 3 6 0.000033146 -0.000002589 -0.000014806 4 6 0.000018040 0.000012588 -0.000007069 5 6 -0.000001647 0.000047086 0.000013954 6 6 -0.000072767 0.000007730 0.000033066 7 1 -0.000005577 -0.000001988 -0.000003103 8 1 -0.000015923 -0.000004717 0.000002159 9 1 0.000005154 -0.000011205 -0.000000689 10 6 0.000005163 -0.000000248 -0.000001420 11 6 0.000004204 -0.000006760 -0.000000291 12 1 0.000010729 0.000014554 0.000007587 13 1 -0.000004456 -0.000006384 -0.000006130 14 1 -0.000002846 -0.000004428 -0.000001394 15 1 -0.000001644 -0.000005419 -0.000000564 16 1 -0.000005507 0.000003265 0.000000245 17 16 -0.000003268 -0.000044258 0.000024431 18 8 -0.000046470 -0.000030499 -0.000063329 19 8 0.000052854 0.000072030 0.000024348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072767 RMS 0.000024449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091921 RMS 0.000017332 Search for a local minimum. Step number 31 out of a maximum of 113 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 14 16 15 18 17 19 21 23 24 25 26 27 28 29 30 31 DE= -7.93D-08 DEPred=-5.89D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.29D-03 DXMaxT set to 3.32D-01 ITU= 0 0 0 0 1 1 1 1 0 0 0 -1 0 -1 0 -1 1 0 1 1 ITU= 0 -1 1 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00242 0.01054 0.01180 0.01488 0.01541 Eigenvalues --- 0.01643 0.01939 0.01955 0.02810 0.03070 Eigenvalues --- 0.03713 0.04699 0.04770 0.05145 0.05234 Eigenvalues --- 0.05630 0.06260 0.08344 0.08401 0.08953 Eigenvalues --- 0.09759 0.10730 0.11421 0.11595 0.11807 Eigenvalues --- 0.11943 0.12199 0.13674 0.15163 0.16880 Eigenvalues --- 0.18006 0.20216 0.25592 0.26023 0.26497 Eigenvalues --- 0.26963 0.26983 0.27606 0.27917 0.28078 Eigenvalues --- 0.28997 0.30901 0.36715 0.43894 0.44757 Eigenvalues --- 0.53295 0.56148 0.60277 0.67884 0.71094 Eigenvalues --- 1.03718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.00871680D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85916 -0.78504 -0.25438 0.15289 0.02737 Iteration 1 RMS(Cart)= 0.00038174 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82287 0.00006 -0.00003 0.00003 0.00001 2.82287 R2 2.53817 0.00005 -0.00005 0.00005 -0.00001 2.53816 R3 2.04808 0.00001 0.00002 0.00000 0.00002 2.04809 R4 2.84731 0.00000 0.00002 0.00001 0.00003 2.84734 R5 2.08742 0.00001 0.00001 0.00001 0.00003 2.08744 R6 3.55460 -0.00003 -0.00003 -0.00006 -0.00010 3.55451 R7 2.80692 0.00002 -0.00005 0.00001 -0.00004 2.80688 R8 2.52446 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89129 0.00003 0.00000 0.00001 0.00000 2.89129 R10 2.51881 -0.00002 -0.00001 0.00002 0.00001 2.51882 R11 2.84924 0.00006 0.00003 0.00002 0.00005 2.84929 R12 2.09382 0.00001 0.00000 0.00001 0.00001 2.09383 R13 2.73365 0.00005 -0.00003 0.00005 0.00002 2.73367 R14 2.04079 0.00000 0.00000 -0.00001 -0.00001 2.04078 R15 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R16 2.04234 0.00000 -0.00001 0.00000 -0.00001 2.04233 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R19 3.20648 0.00000 0.00007 0.00000 0.00008 3.20655 R20 2.75213 -0.00009 0.00002 -0.00006 -0.00004 2.75209 A1 2.02686 0.00000 0.00009 -0.00001 0.00008 2.02694 A2 2.06980 0.00001 -0.00001 0.00003 0.00001 2.06981 A3 2.18584 -0.00001 -0.00008 -0.00001 -0.00009 2.18574 A4 1.94044 0.00002 -0.00006 0.00004 -0.00002 1.94043 A5 1.97868 0.00000 0.00005 -0.00003 0.00002 1.97870 A6 1.82051 0.00000 0.00001 0.00005 0.00006 1.82057 A7 1.98297 0.00000 0.00012 -0.00003 0.00009 1.98306 A8 1.79897 -0.00002 -0.00003 -0.00005 -0.00008 1.79889 A9 1.92646 0.00001 -0.00012 0.00003 -0.00009 1.92637 A10 1.96591 0.00000 -0.00004 -0.00003 -0.00006 1.96584 A11 2.13829 0.00000 -0.00001 0.00001 0.00000 2.13829 A12 2.17892 0.00000 0.00006 0.00001 0.00007 2.17899 A13 1.95343 0.00001 0.00012 0.00001 0.00014 1.95357 A14 2.19310 -0.00001 -0.00001 -0.00002 -0.00003 2.19306 A15 2.13663 0.00000 -0.00011 0.00001 -0.00010 2.13653 A16 1.89145 0.00001 0.00001 0.00009 0.00010 1.89155 A17 1.99818 0.00000 -0.00006 -0.00004 -0.00010 1.99808 A18 1.85233 -0.00002 0.00010 0.00004 0.00014 1.85247 A19 2.00646 0.00000 0.00006 -0.00001 0.00005 2.00651 A20 1.90272 0.00000 -0.00019 -0.00006 -0.00025 1.90247 A21 1.80280 0.00001 0.00007 -0.00002 0.00004 1.80284 A22 2.00919 -0.00002 -0.00002 -0.00003 -0.00005 2.00914 A23 2.19466 0.00000 -0.00001 0.00001 0.00000 2.19466 A24 2.07894 0.00001 0.00002 0.00002 0.00004 2.07898 A25 2.15890 0.00000 -0.00004 0.00000 -0.00004 2.15886 A26 2.15429 0.00000 0.00001 0.00000 0.00001 2.15430 A27 1.96997 0.00001 0.00003 0.00001 0.00004 1.97000 A28 2.15405 0.00000 -0.00001 -0.00001 -0.00002 2.15403 A29 2.15700 0.00000 0.00001 -0.00002 -0.00001 2.15699 A30 1.97214 0.00001 0.00000 0.00003 0.00003 1.97217 A31 1.68722 0.00003 0.00006 0.00005 0.00012 1.68733 A32 1.94784 -0.00003 -0.00009 -0.00009 -0.00018 1.94766 A33 2.04379 -0.00002 -0.00002 -0.00006 -0.00009 2.04370 A34 3.63506 0.00000 -0.00003 -0.00004 -0.00007 3.63499 A35 4.34814 0.00000 -0.00007 0.00001 -0.00006 4.34808 D1 0.88484 -0.00001 0.00001 -0.00002 -0.00001 0.88483 D2 -3.13897 0.00000 0.00017 -0.00006 0.00011 -3.13886 D3 -1.04264 0.00001 0.00006 -0.00001 0.00006 -1.04258 D4 -2.29453 -0.00001 0.00002 -0.00006 -0.00004 -2.29457 D5 -0.03516 0.00000 0.00017 -0.00009 0.00009 -0.03507 D6 2.06118 0.00001 0.00007 -0.00004 0.00003 2.06121 D7 -0.00188 0.00000 0.00002 0.00006 0.00008 -0.00180 D8 3.10924 0.00000 -0.00015 0.00000 -0.00015 3.10908 D9 -3.10286 0.00000 0.00001 0.00009 0.00011 -3.10275 D10 0.00826 0.00000 -0.00016 0.00003 -0.00013 0.00813 D11 -0.78901 0.00001 -0.00015 -0.00011 -0.00027 -0.78927 D12 2.36459 0.00001 -0.00051 -0.00004 -0.00055 2.36404 D13 -3.04611 0.00000 -0.00027 -0.00008 -0.00035 -3.04647 D14 0.10749 0.00000 -0.00063 0.00000 -0.00064 0.10685 D15 1.15226 0.00000 -0.00018 -0.00007 -0.00024 1.15201 D16 -1.97733 0.00000 -0.00053 0.00001 -0.00053 -1.97785 D17 1.00905 -0.00001 -0.00036 -0.00018 -0.00054 1.00852 D18 -1.01956 -0.00002 -0.00028 -0.00022 -0.00051 -1.02007 D19 3.14014 0.00000 -0.00035 -0.00017 -0.00052 3.13962 D20 -0.10916 0.00000 0.00028 0.00019 0.00046 -0.10869 D21 3.02469 0.00000 0.00007 0.00025 0.00032 3.02501 D22 3.02010 0.00000 0.00065 0.00011 0.00075 3.02085 D23 -0.12924 0.00000 0.00044 0.00017 0.00061 -0.12863 D24 -0.01944 0.00000 0.00026 -0.00008 0.00018 -0.01926 D25 3.12996 0.00000 0.00022 -0.00007 0.00015 3.13011 D26 3.13566 0.00000 -0.00014 0.00001 -0.00014 3.13552 D27 0.00187 0.00000 -0.00018 0.00001 -0.00017 0.00171 D28 0.94754 0.00000 -0.00025 -0.00014 -0.00038 0.94715 D29 -3.07051 0.00000 -0.00020 -0.00011 -0.00031 -3.07081 D30 -1.09394 0.00000 -0.00009 -0.00013 -0.00022 -1.09416 D31 -2.18660 0.00000 -0.00005 -0.00020 -0.00025 -2.18685 D32 0.07854 0.00000 0.00000 -0.00017 -0.00017 0.07838 D33 2.05511 0.00000 0.00011 -0.00019 -0.00008 2.05503 D34 3.13967 0.00000 0.00010 -0.00002 0.00008 3.13975 D35 -0.00112 0.00000 0.00014 -0.00004 0.00010 -0.00101 D36 -0.01043 0.00000 -0.00013 0.00005 -0.00008 -0.01051 D37 3.13196 0.00000 -0.00009 0.00003 -0.00005 3.13191 D38 -0.91340 0.00002 0.00011 0.00002 0.00013 -0.91327 D39 2.25651 0.00002 0.00027 0.00007 0.00035 2.25685 D40 3.10924 0.00001 0.00013 0.00000 0.00013 3.10938 D41 -0.00404 0.00001 0.00030 0.00005 0.00035 -0.00369 D42 1.09539 0.00000 0.00014 0.00008 0.00021 1.09561 D43 -2.01789 0.00000 0.00030 0.00013 0.00043 -2.01746 D44 1.11073 -0.00002 -0.00049 -0.00024 -0.00073 1.11000 D45 -0.92317 -0.00002 -0.00047 -0.00033 -0.00080 -0.92397 D46 -3.06451 -0.00002 -0.00049 -0.00027 -0.00076 -3.06527 D47 -0.07017 0.00001 0.00052 0.00033 0.00085 -0.06932 D48 1.86488 0.00001 0.00059 0.00031 0.00090 1.86578 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-4.960439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.53 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6968 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4564 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 116.1306 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5907 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1792 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3701 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3074 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6157 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0732 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3781 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6381 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5152 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8428 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9234 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6552 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4199 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.372 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.4871 -DE/DX = 0.0 ! ! A18 A(4,5,18) 106.1307 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9614 -DE/DX = 0.0 ! ! A20 A(6,5,18) 109.018 -DE/DX = 0.0 ! ! A21 A(12,5,18) 103.2925 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1183 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7447 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1146 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6959 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.432 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.8708 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4182 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.5868 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.995 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.6705 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.6033 -DE/DX = 0.0 ! ! A33 A(5,18,17) 117.1004 -DE/DX = 0.0 ! ! A34 L(2,17,19,18,-1) 208.2738 -DE/DX = 0.0 ! ! A35 L(2,17,19,18,-2) 249.1298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6973 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8499 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -59.7386 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.4671 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0144 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 118.0969 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1077 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.1462 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.7807 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4732 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2068 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.4813 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5295 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1586 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 66.0194 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -113.2925 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 57.8144 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -58.4168 -DE/DX = 0.0 ! ! D19 D(9,2,17,18) 179.9167 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.2542 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.3019 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.0388 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.4051 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.114 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 179.3336 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.6598 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.1074 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 54.2898 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -175.927 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) -62.6781 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -125.2829 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 4.5003 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) 117.7492 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.89 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -0.0639 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.5978 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 179.4483 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -52.3338 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 129.2883 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.1466 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.2314 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 62.7615 -DE/DX = 0.0 ! ! D43 D(18,5,6,13) -115.6164 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 63.6404 -DE/DX = 0.0 ! ! D45 D(6,5,18,17) -52.8938 -DE/DX = 0.0 ! ! D46 D(12,5,18,17) -175.5837 -DE/DX = 0.0 ! ! D47 D(2,17,18,5) -4.0204 -DE/DX = 0.0 ! ! D48 D(19,17,18,5) 106.8498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353299 -1.653788 0.054533 2 6 0 -3.031243 -1.626285 -0.640336 3 6 0 -2.205099 -0.448637 -0.192149 4 6 0 -2.988227 0.812428 -0.140108 5 6 0 -4.400100 0.631658 -0.701221 6 6 0 -5.058925 -0.511220 0.028910 7 1 0 -0.356776 -1.482037 0.066431 8 1 0 -4.684548 -2.583431 0.502473 9 1 0 -2.491506 -2.588916 -0.593483 10 6 0 -0.907062 -0.553808 0.105555 11 6 0 -2.553163 1.978007 0.338174 12 1 0 -4.998252 1.563133 -0.748498 13 1 0 -6.040669 -0.366351 0.454895 14 1 0 -3.155227 2.876141 0.356879 15 1 0 -1.562590 2.124779 0.746871 16 1 0 -0.298218 0.282580 0.418286 17 16 0 -3.451809 -1.197246 -2.422825 18 8 0 -4.236495 0.270474 -2.092402 19 8 0 -4.387079 -2.212779 -2.886468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493798 0.000000 3 C 2.475481 1.506732 0.000000 4 C 2.825514 2.489860 1.485356 0.000000 5 C 2.407617 2.641171 2.498844 1.530003 0.000000 6 C 1.343140 2.408891 2.863059 2.463412 1.507751 7 H 4.000230 2.770036 2.133325 3.497394 4.626604 8 H 1.083795 2.226108 3.344773 3.849970 3.444792 9 H 2.181894 1.104613 2.196336 3.467192 3.745188 10 C 3.617888 2.493733 1.335885 2.501640 3.775915 11 C 4.063358 3.765231 2.508185 1.332895 2.510811 12 H 3.377781 3.748762 3.486897 2.230223 1.108001 13 H 2.159861 3.441454 3.890634 3.325800 2.241449 14 H 4.695429 4.613204 3.501189 2.129271 2.776146 15 H 4.748153 4.260489 2.813724 2.131065 3.518216 16 H 4.508383 3.497695 2.131549 2.797980 4.266214 17 S 2.675522 1.881015 2.662822 3.076442 2.684784 18 O 2.885439 2.675598 2.873091 2.379777 1.446584 19 O 2.993843 2.688378 3.890063 4.318699 3.586962 6 7 8 9 10 6 C 0.000000 7 H 4.801468 0.000000 8 H 2.158351 4.486960 0.000000 9 H 3.360927 2.493539 2.451649 0.000000 10 C 4.152789 1.079793 4.306543 2.672224 0.000000 11 C 3.545523 4.107295 5.037510 4.661391 3.028837 12 H 2.216075 5.610746 4.342503 4.852558 4.684942 13 H 1.079940 5.805368 2.599379 4.316879 5.148893 14 H 3.899467 5.187428 5.671591 5.586641 4.108767 15 H 4.437152 3.863432 5.654519 4.987820 2.831224 16 H 4.842113 1.800307 5.240323 3.752289 1.080757 17 S 3.010724 3.982051 3.463888 2.491068 3.644511 18 O 2.405702 4.773266 3.883156 3.669858 4.073768 19 O 3.441818 5.049449 3.422104 2.998742 4.880052 11 12 13 14 15 11 C 0.000000 12 H 2.707662 0.000000 13 H 4.203847 2.501539 0.000000 14 H 1.081423 2.518450 4.341559 0.000000 15 H 1.081579 3.788845 5.132657 1.803644 0.000000 16 H 2.822352 5.009143 5.779116 3.859123 2.258384 17 S 4.302663 3.579742 3.959022 4.940365 4.965076 18 O 3.414231 2.014279 3.185798 3.735990 4.318529 19 O 5.596807 4.382005 4.160333 6.159048 6.324026 16 17 18 19 16 H 0.000000 17 S 4.495212 0.000000 18 O 4.670516 1.696795 0.000000 19 O 5.819536 1.456366 2.611467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541157 0.126575 1.716186 2 6 0 -0.334482 -0.960391 0.712581 3 6 0 1.070847 -0.939915 0.169561 4 6 0 1.526696 0.428450 -0.185494 5 6 0 0.401702 1.457173 -0.055013 6 6 0 -0.171495 1.360665 1.336189 7 1 0 1.451043 -3.035620 0.290176 8 1 0 -1.001932 -0.123964 2.664620 9 1 0 -0.655958 -1.954569 1.070955 10 6 0 1.799368 -2.049725 0.020669 11 6 0 2.759463 0.762170 -0.566972 12 1 0 0.675928 2.481039 -0.377760 13 1 0 -0.277145 2.260091 1.924528 14 1 0 3.051905 1.772261 -0.819298 15 1 0 3.570603 0.052434 -0.657185 16 1 0 2.804374 -2.053410 -0.376804 17 16 0 -1.369695 -0.430877 -0.765989 18 8 0 -0.612024 1.067527 -1.010597 19 8 0 -2.734145 -0.269308 -0.283109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656848 0.9799095 0.8637688 ********************************************************************** 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 -- -1.17486 -1.11394 -1.04104 -1.01047 -0.99287 Alpha occ. eigenvalues -- -0.90435 -0.86732 -0.80179 -0.78430 -0.71284 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61296 -0.60076 -0.56065 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50994 -0.48439 Alpha occ. eigenvalues -- -0.47773 -0.47411 -0.45595 -0.43656 -0.41081 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36633 -0.32436 Alpha virt. eigenvalues -- -0.01175 -0.00284 0.01383 0.03073 0.04619 Alpha virt. eigenvalues -- 0.05560 0.11177 0.11456 0.12669 0.13100 Alpha virt. eigenvalues -- 0.13535 0.14641 0.18446 0.18840 0.19458 Alpha virt. eigenvalues -- 0.19812 0.20262 0.20498 0.20583 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21383 0.21591 0.21767 0.22628 Alpha virt. eigenvalues -- 0.22679 0.23118 0.26573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422821 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909643 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047323 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838411 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269395 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.838201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845591 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818513 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384583 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320898 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850701 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.830675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840576 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834866 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812522 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572668 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659646 Mulliken charges: 1 1 C -0.061962 2 C -0.422821 3 C 0.090357 4 C -0.047323 5 C 0.161589 6 C -0.269395 7 H 0.161799 8 H 0.154409 9 H 0.181487 10 C -0.384583 11 C -0.320898 12 H 0.149299 13 H 0.169325 14 H 0.158994 15 H 0.159424 16 H 0.165134 17 S 1.187478 18 O -0.572668 19 O -0.659646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092448 2 C -0.241334 3 C 0.090357 4 C -0.047323 5 C 0.310888 6 C -0.100070 10 C -0.057650 11 C -0.002480 17 S 1.187478 18 O -0.572668 19 O -0.659646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6540 Y= -1.1143 Z= 0.5390 Tot= 3.8580 N-N= 3.512297894180D+02 E-N=-6.304293309519D+02 KE=-3.450304305586D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-4.3532994331,-1.6537882526,0.0545328901|C ,-3.0312431434,-1.6262852412,-0.6403356226|C,-2.2050989746,-0.44863719 23,-0.1921485384|C,-2.9882271565,0.812428164,-0.1401078102|C,-4.400099 5835,0.631658449,-0.7012213825|C,-5.05892482,-0.5112200525,0.028910434 3|H,-0.3567761245,-1.4820374152,0.0664305221|H,-4.6845477711,-2.583430 6717,0.5024734651|H,-2.4915060553,-2.5889157961,-0.5934825044|C,-0.907 0617874,-0.5538084952,0.1055553974|C,-2.5531634814,1.9780071838,0.3381 737076|H,-4.9982517778,1.5631334428,-0.7484979428|H,-6.0406685183,-0.3 66350522,0.4548953266|H,-3.1552267651,2.8761411731,0.3568790586|H,-1.5 625896818,2.1247785701,0.7468714571|H,-0.2982183523,0.2825799702,0.418 285978|S,-3.4518091223,-1.1972464451,-2.4228248408|O,-4.2364950408,0.2 70473758,-2.0924020184|O,-4.3870787407,-2.212779337,-2.8864678967||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0340879|RMSD=3.773e-009|RMSF=2.4 45e-005|Dipole=0.9616004,0.5383287,1.0437566|PG=C01 [X(C8H8O2S1)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:48:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3532994331,-1.6537882526,0.0545328901 C,0,-3.0312431434,-1.6262852412,-0.6403356226 C,0,-2.2050989746,-0.4486371923,-0.1921485384 C,0,-2.9882271565,0.812428164,-0.1401078102 C,0,-4.4000995835,0.631658449,-0.7012213825 C,0,-5.05892482,-0.5112200525,0.0289104343 H,0,-0.3567761245,-1.4820374152,0.0664305221 H,0,-4.6845477711,-2.5834306717,0.5024734651 H,0,-2.4915060553,-2.5889157961,-0.5934825044 C,0,-0.9070617874,-0.5538084952,0.1055553974 C,0,-2.5531634814,1.9780071838,0.3381737076 H,0,-4.9982517778,1.5631334428,-0.7484979428 H,0,-6.0406685183,-0.366350522,0.4548953266 H,0,-3.1552267651,2.8761411731,0.3568790586 H,0,-1.5625896818,2.1247785701,0.7468714571 H,0,-0.2982183523,0.2825799702,0.418285978 S,0,-3.4518091223,-1.1972464451,-2.4228248408 O,0,-4.2364950408,0.270473758,-2.0924020184 O,0,-4.3870787407,-2.212779337,-2.8864678967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.53 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6968 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1306 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5907 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2392 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1792 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3701 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3074 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6157 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0732 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.3781 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6381 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5152 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8428 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9234 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6552 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4199 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.372 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.4871 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 106.1307 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9614 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 109.018 calculate D2E/DX2 analytically ! ! A21 A(12,5,18) 103.2925 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1183 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7447 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1146 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6959 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.432 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.8708 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4182 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.5868 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.995 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 96.6705 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 111.6033 calculate D2E/DX2 analytically ! ! A33 A(5,18,17) 117.1004 calculate D2E/DX2 analytically ! ! A34 L(2,17,19,18,-1) 208.2738 calculate D2E/DX2 analytically ! ! A35 L(2,17,19,18,-2) 249.1298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6973 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8499 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -59.7386 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -131.4671 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -2.0144 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 118.0969 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1077 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.1462 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -177.7807 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4732 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.2068 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 135.4813 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.5295 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 6.1586 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 66.0194 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -113.2925 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 57.8144 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -58.4168 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,18) 179.9167 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.2542 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 173.3019 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 173.0388 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -7.4051 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.114 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 179.3336 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.6598 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) 0.1074 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 54.2898 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -175.927 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) -62.6781 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -125.2829 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 4.5003 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,18) 117.7492 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.89 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) -0.0639 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.5978 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) 179.4483 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -52.3338 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 129.2883 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 178.1466 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.2314 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) 62.7615 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,13) -115.6164 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) 63.6404 calculate D2E/DX2 analytically ! ! D45 D(6,5,18,17) -52.8938 calculate D2E/DX2 analytically ! ! D46 D(12,5,18,17) -175.5837 calculate D2E/DX2 analytically ! ! D47 D(2,17,18,5) -4.0204 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,5) 106.8498 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 -4.353299 -1.653788 0.054533 2 6 0 -3.031243 -1.626285 -0.640336 3 6 0 -2.205099 -0.448637 -0.192149 4 6 0 -2.988227 0.812428 -0.140108 5 6 0 -4.400100 0.631658 -0.701221 6 6 0 -5.058925 -0.511220 0.028910 7 1 0 -0.356776 -1.482037 0.066431 8 1 0 -4.684548 -2.583431 0.502473 9 1 0 -2.491506 -2.588916 -0.593483 10 6 0 -0.907062 -0.553808 0.105555 11 6 0 -2.553163 1.978007 0.338174 12 1 0 -4.998252 1.563133 -0.748498 13 1 0 -6.040669 -0.366351 0.454895 14 1 0 -3.155227 2.876141 0.356879 15 1 0 -1.562590 2.124779 0.746871 16 1 0 -0.298218 0.282580 0.418286 17 16 0 -3.451809 -1.197246 -2.422825 18 8 0 -4.236495 0.270474 -2.092402 19 8 0 -4.387079 -2.212779 -2.886468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493798 0.000000 3 C 2.475481 1.506732 0.000000 4 C 2.825514 2.489860 1.485356 0.000000 5 C 2.407617 2.641171 2.498844 1.530003 0.000000 6 C 1.343140 2.408891 2.863059 2.463412 1.507751 7 H 4.000230 2.770036 2.133325 3.497394 4.626604 8 H 1.083795 2.226108 3.344773 3.849970 3.444792 9 H 2.181894 1.104613 2.196336 3.467192 3.745188 10 C 3.617888 2.493733 1.335885 2.501640 3.775915 11 C 4.063358 3.765231 2.508185 1.332895 2.510811 12 H 3.377781 3.748762 3.486897 2.230223 1.108001 13 H 2.159861 3.441454 3.890634 3.325800 2.241449 14 H 4.695429 4.613204 3.501189 2.129271 2.776146 15 H 4.748153 4.260489 2.813724 2.131065 3.518216 16 H 4.508383 3.497695 2.131549 2.797980 4.266214 17 S 2.675522 1.881015 2.662822 3.076442 2.684784 18 O 2.885439 2.675598 2.873091 2.379777 1.446584 19 O 2.993843 2.688378 3.890063 4.318699 3.586962 6 7 8 9 10 6 C 0.000000 7 H 4.801468 0.000000 8 H 2.158351 4.486960 0.000000 9 H 3.360927 2.493539 2.451649 0.000000 10 C 4.152789 1.079793 4.306543 2.672224 0.000000 11 C 3.545523 4.107295 5.037510 4.661391 3.028837 12 H 2.216075 5.610746 4.342503 4.852558 4.684942 13 H 1.079940 5.805368 2.599379 4.316879 5.148893 14 H 3.899467 5.187428 5.671591 5.586641 4.108767 15 H 4.437152 3.863432 5.654519 4.987820 2.831224 16 H 4.842113 1.800307 5.240323 3.752289 1.080757 17 S 3.010724 3.982051 3.463888 2.491068 3.644511 18 O 2.405702 4.773266 3.883156 3.669858 4.073768 19 O 3.441818 5.049449 3.422104 2.998742 4.880052 11 12 13 14 15 11 C 0.000000 12 H 2.707662 0.000000 13 H 4.203847 2.501539 0.000000 14 H 1.081423 2.518450 4.341559 0.000000 15 H 1.081579 3.788845 5.132657 1.803644 0.000000 16 H 2.822352 5.009143 5.779116 3.859123 2.258384 17 S 4.302663 3.579742 3.959022 4.940365 4.965076 18 O 3.414231 2.014279 3.185798 3.735990 4.318529 19 O 5.596807 4.382005 4.160333 6.159048 6.324026 16 17 18 19 16 H 0.000000 17 S 4.495212 0.000000 18 O 4.670516 1.696795 0.000000 19 O 5.819536 1.456366 2.611467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541157 0.126575 1.716186 2 6 0 -0.334482 -0.960391 0.712581 3 6 0 1.070847 -0.939915 0.169561 4 6 0 1.526696 0.428450 -0.185494 5 6 0 0.401702 1.457173 -0.055013 6 6 0 -0.171495 1.360665 1.336189 7 1 0 1.451043 -3.035620 0.290176 8 1 0 -1.001932 -0.123964 2.664620 9 1 0 -0.655958 -1.954569 1.070955 10 6 0 1.799368 -2.049725 0.020669 11 6 0 2.759463 0.762170 -0.566972 12 1 0 0.675928 2.481039 -0.377760 13 1 0 -0.277145 2.260091 1.924528 14 1 0 3.051905 1.772261 -0.819298 15 1 0 3.570603 0.052434 -0.657185 16 1 0 2.804374 -2.053410 -0.376804 17 16 0 -1.369695 -0.430877 -0.765989 18 8 0 -0.612024 1.067527 -1.010597 19 8 0 -2.734145 -0.269308 -0.283109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656848 0.9799095 0.8637688 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 351.2297894180 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\Alt. Endo\CP2215_SO2_altendo_optimisedproduct.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) = -0.340879483717E-01 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11394 -1.04104 -1.01047 -0.99287 Alpha occ. eigenvalues -- -0.90435 -0.86732 -0.80179 -0.78430 -0.71284 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61296 -0.60076 -0.56065 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50994 -0.48439 Alpha occ. eigenvalues -- -0.47773 -0.47411 -0.45595 -0.43656 -0.41081 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36633 -0.32436 Alpha virt. eigenvalues -- -0.01175 -0.00284 0.01383 0.03073 0.04619 Alpha virt. eigenvalues -- 0.05560 0.11177 0.11456 0.12669 0.13100 Alpha virt. eigenvalues -- 0.13535 0.14641 0.18446 0.18840 0.19458 Alpha virt. eigenvalues -- 0.19812 0.20262 0.20498 0.20583 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21383 0.21591 0.21767 0.22628 Alpha virt. eigenvalues -- 0.22679 0.23118 0.26573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422821 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909643 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047323 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838411 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269395 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.838201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845591 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818513 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384583 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320898 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850701 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.830675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840576 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834866 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812522 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572668 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659646 Mulliken charges: 1 1 C -0.061962 2 C -0.422821 3 C 0.090357 4 C -0.047323 5 C 0.161589 6 C -0.269395 7 H 0.161799 8 H 0.154409 9 H 0.181487 10 C -0.384583 11 C -0.320898 12 H 0.149299 13 H 0.169325 14 H 0.158994 15 H 0.159424 16 H 0.165134 17 S 1.187478 18 O -0.572668 19 O -0.659646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092448 2 C -0.241334 3 C 0.090357 4 C -0.047323 5 C 0.310888 6 C -0.100070 10 C -0.057650 11 C -0.002480 17 S 1.187478 18 O -0.572668 19 O -0.659646 APT charges: 1 1 C 0.005188 2 C -0.587109 3 C 0.227779 4 C -0.057617 5 C 0.367968 6 C -0.387765 7 H 0.210537 8 H 0.172490 9 H 0.173990 10 C -0.514833 11 C -0.411352 12 H 0.105462 13 H 0.204257 14 H 0.206548 15 H 0.174701 16 H 0.186291 17 S 1.475909 18 O -0.777411 19 O -0.775021 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177678 2 C -0.413118 3 C 0.227779 4 C -0.057617 5 C 0.473431 6 C -0.183509 10 C -0.118004 11 C -0.030103 17 S 1.475909 18 O -0.777411 19 O -0.775021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6540 Y= -1.1143 Z= 0.5390 Tot= 3.8580 N-N= 3.512297894180D+02 E-N=-6.304293309477D+02 KE=-3.450304305638D+01 Exact polarizability: 118.173 7.055 107.587 -5.885 -8.011 57.144 Approx polarizability: 88.080 8.800 85.163 -7.801 -8.341 44.192 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 --- -3.9739 -1.6628 -0.1628 0.0906 0.1873 1.1453 Low frequencies --- 61.5735 114.8559 173.0909 Diagonal vibrational polarizability: 21.1148363 25.9847039 22.2598901 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 -- 61.5733 114.8558 173.0909 Red. masses -- 3.9431 6.6783 5.4251 Frc consts -- 0.0088 0.0519 0.0958 IR Inten -- 0.3080 3.4172 5.4884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.02 -0.03 -0.16 -0.10 0.13 0.01 -0.06 2 6 -0.02 -0.02 -0.03 0.02 -0.11 -0.15 -0.02 0.03 -0.12 3 6 0.01 -0.01 0.05 0.07 -0.02 -0.03 -0.01 -0.02 -0.09 4 6 -0.03 -0.02 -0.04 0.02 0.00 -0.01 0.01 -0.03 -0.10 5 6 0.01 0.01 0.09 -0.03 -0.06 -0.05 0.03 0.01 -0.10 6 6 0.02 -0.06 0.09 -0.09 -0.13 -0.07 0.20 0.00 -0.03 7 1 0.11 0.03 0.34 0.28 0.03 0.22 0.06 0.02 0.28 8 1 -0.04 -0.11 0.00 -0.03 -0.21 -0.12 0.20 -0.01 -0.03 9 1 -0.05 -0.03 -0.10 0.04 -0.14 -0.22 -0.06 0.03 -0.14 10 6 0.09 0.01 0.26 0.22 0.05 0.19 0.06 -0.01 0.18 11 6 -0.10 -0.06 -0.30 0.02 0.08 0.06 0.10 -0.02 0.21 12 1 0.03 0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 -0.12 13 1 0.04 -0.09 0.14 -0.15 -0.15 -0.05 0.35 -0.03 0.03 14 1 -0.13 -0.07 -0.38 -0.03 0.10 0.09 0.17 -0.02 0.30 15 1 -0.13 -0.08 -0.45 0.06 0.12 0.08 0.12 -0.03 0.37 16 1 0.13 0.02 0.36 0.28 0.13 0.36 0.11 -0.03 0.30 17 16 0.03 0.05 -0.04 -0.11 0.03 -0.01 -0.10 0.08 -0.04 18 8 -0.02 0.10 0.09 0.06 -0.10 -0.13 -0.15 0.12 0.05 19 8 0.00 -0.02 -0.10 0.01 0.31 0.26 -0.10 -0.25 0.05 4 5 6 A A A Frequencies -- 217.2002 288.4875 300.3893 Red. masses -- 6.8185 8.0541 3.0532 Frc consts -- 0.1895 0.3949 0.1623 IR Inten -- 19.7443 10.7155 2.0162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 -0.11 -0.08 0.02 -0.02 -0.06 0.02 -0.03 2 6 0.00 0.02 -0.06 -0.03 0.04 -0.03 0.03 -0.03 0.04 3 6 0.01 0.01 0.04 0.02 0.11 0.03 0.00 -0.02 0.01 4 6 0.04 0.00 0.07 0.18 0.08 0.10 -0.04 -0.01 -0.02 5 6 0.07 0.04 0.06 0.14 -0.01 0.09 -0.01 0.01 -0.03 6 6 -0.18 0.04 -0.05 0.07 0.00 0.06 -0.08 0.02 -0.05 7 1 -0.13 -0.02 -0.12 0.20 0.11 -0.26 0.41 0.03 -0.10 8 1 -0.47 0.04 -0.23 -0.22 0.03 -0.08 -0.15 0.06 -0.07 9 1 -0.05 0.02 -0.10 0.08 0.01 -0.03 0.05 -0.03 0.06 10 6 -0.06 -0.03 -0.05 0.12 0.19 -0.07 0.19 0.11 -0.08 11 6 0.03 -0.10 -0.08 0.16 -0.06 -0.11 0.04 -0.25 0.04 12 1 0.13 0.03 0.10 0.01 0.00 0.02 0.04 0.00 -0.03 13 1 -0.36 0.05 -0.10 0.13 -0.01 0.10 -0.20 0.04 -0.10 14 1 0.09 -0.13 -0.13 0.23 -0.10 -0.16 0.27 -0.33 -0.01 15 1 -0.04 -0.17 -0.15 0.06 -0.15 -0.22 -0.09 -0.42 0.16 16 1 -0.06 -0.07 -0.04 0.15 0.35 0.01 0.16 0.34 -0.16 17 16 0.03 0.13 -0.05 -0.20 0.03 0.06 0.02 -0.01 0.03 18 8 0.13 0.05 -0.05 0.23 -0.23 0.03 -0.12 0.09 0.07 19 8 0.11 -0.29 0.34 -0.29 -0.11 -0.15 0.01 0.05 -0.02 7 8 9 A A A Frequencies -- 349.0765 362.2837 394.3478 Red. masses -- 3.9267 4.6309 2.7058 Frc consts -- 0.2819 0.3581 0.2479 IR Inten -- 8.4454 12.1314 5.3297 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 2 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 3 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 4 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 5 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 6 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 7 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 8 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.18 0.16 -0.06 9 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 10 6 0.04 0.08 -0.01 -0.11 0.16 0.02 0.12 0.03 -0.07 11 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 12 1 -0.09 0.05 0.06 -0.21 0.10 0.00 0.09 -0.08 -0.08 13 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 14 1 0.03 -0.17 -0.01 0.29 -0.19 -0.01 -0.37 0.13 -0.05 15 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 16 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 17 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 18 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 19 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 445.7321 470.3849 529.7251 Red. masses -- 3.3132 3.8572 3.1593 Frc consts -- 0.3878 0.5028 0.5223 IR Inten -- 15.1515 4.3301 20.8826 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 2 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 3 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 4 6 0.08 0.03 0.21 -0.05 -0.04 0.05 0.07 -0.04 -0.13 5 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 6 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 7 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 8 1 0.28 -0.06 0.05 0.21 0.01 -0.03 -0.05 0.03 0.17 9 1 -0.02 0.03 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 10 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.01 -0.01 11 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 12 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 13 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 14 1 -0.08 -0.12 -0.53 0.02 0.06 0.47 0.09 0.04 0.06 15 1 0.06 -0.01 0.22 -0.18 -0.08 -0.47 0.14 0.06 0.02 16 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 17 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 18 8 -0.12 0.03 0.04 0.05 -0.08 0.13 -0.06 -0.05 0.03 19 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 13 14 15 A A A Frequencies -- 559.9885 609.5613 615.3822 Red. masses -- 2.6978 2.2191 1.6016 Frc consts -- 0.4984 0.4858 0.3573 IR Inten -- 8.0601 10.7319 7.2670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.07 -0.09 0.03 0.12 0.02 -0.02 -0.05 2 6 0.15 0.02 -0.01 0.03 0.12 0.01 -0.01 -0.06 0.01 3 6 0.16 -0.02 0.03 0.05 -0.02 -0.03 0.01 0.02 0.10 4 6 -0.10 0.06 0.01 0.04 -0.02 -0.01 0.03 0.02 0.10 5 6 -0.11 0.07 0.03 -0.07 -0.09 0.00 0.03 0.04 -0.03 6 6 0.07 0.03 0.10 0.00 -0.02 0.07 0.03 -0.03 -0.06 7 1 0.00 -0.01 0.34 -0.13 -0.09 -0.44 0.11 0.05 0.29 8 1 -0.27 -0.02 -0.17 -0.12 -0.02 0.08 0.09 0.02 0.00 9 1 0.17 0.01 -0.02 0.05 0.10 0.01 -0.02 -0.06 0.00 10 6 0.05 -0.11 -0.01 0.05 -0.04 -0.01 -0.02 0.01 0.00 11 6 -0.08 -0.05 0.03 0.04 -0.01 -0.01 0.00 0.01 -0.01 12 1 -0.19 0.08 0.00 0.00 -0.06 0.11 0.07 0.03 -0.02 13 1 0.32 -0.04 0.26 0.22 0.02 0.06 0.06 -0.05 -0.01 14 1 0.08 -0.13 -0.07 0.15 0.06 0.38 0.11 0.10 0.48 15 1 -0.18 -0.19 0.17 -0.05 -0.07 -0.40 -0.15 -0.08 -0.60 16 1 -0.10 -0.37 -0.36 0.22 0.00 0.44 -0.17 -0.03 -0.39 17 16 -0.01 0.04 0.01 -0.01 -0.03 0.01 -0.02 -0.04 0.00 18 8 0.00 -0.06 -0.08 -0.03 0.10 -0.14 0.00 0.09 -0.03 19 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.5153 699.5545 752.8036 Red. masses -- 2.6740 3.4309 4.6449 Frc consts -- 0.6243 0.9892 1.5509 IR Inten -- 58.1768 41.9248 4.2484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.04 -0.02 0.01 0.00 0.00 0.05 2 6 0.04 -0.06 0.08 0.13 -0.15 0.23 0.06 -0.07 0.15 3 6 0.00 0.02 0.04 0.01 0.02 0.02 -0.12 -0.04 -0.34 4 6 -0.01 0.03 0.01 -0.09 0.03 -0.11 0.11 0.07 0.35 5 6 -0.03 -0.02 -0.04 0.08 0.11 0.03 -0.02 -0.03 -0.02 6 6 0.04 -0.03 -0.06 0.06 -0.02 -0.02 0.05 -0.03 -0.02 7 1 -0.19 -0.02 -0.32 -0.24 -0.02 -0.33 0.10 0.07 0.41 8 1 -0.11 0.09 -0.04 -0.30 0.21 -0.08 -0.31 0.19 -0.05 9 1 0.02 -0.06 0.02 0.25 -0.13 0.34 0.19 -0.05 0.26 10 6 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 6 -0.01 0.00 0.00 -0.05 0.01 0.02 0.02 0.00 -0.03 12 1 -0.20 -0.04 -0.24 0.10 0.14 0.12 -0.05 -0.05 -0.11 13 1 0.02 -0.02 -0.07 -0.27 -0.02 -0.08 0.09 0.00 -0.06 14 1 0.17 0.06 0.47 0.03 -0.01 0.05 -0.09 -0.07 -0.45 15 1 -0.17 -0.13 -0.46 -0.08 -0.04 0.14 0.02 0.00 -0.01 16 1 0.10 0.02 0.32 0.12 -0.05 0.37 0.03 -0.07 0.06 17 16 0.04 0.12 -0.02 -0.08 -0.04 -0.10 -0.01 0.02 -0.03 18 8 -0.12 -0.19 0.08 0.09 0.09 0.00 -0.08 0.03 -0.07 19 8 0.05 0.01 -0.02 -0.04 0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6426 841.1304 860.3382 Red. masses -- 2.2615 3.9938 1.9119 Frc consts -- 0.8951 1.6648 0.8338 IR Inten -- 11.3953 4.8901 7.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 2 6 0.06 0.13 -0.10 0.04 -0.14 0.01 0.09 -0.03 0.02 3 6 0.02 0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 4 6 -0.07 -0.04 0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 5 6 0.08 -0.08 -0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 6 6 0.11 -0.07 -0.01 0.03 0.16 0.21 -0.08 0.03 -0.03 7 1 -0.16 0.15 0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 8 1 -0.48 -0.01 -0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 9 1 0.07 0.07 -0.22 0.04 -0.11 0.09 0.34 -0.06 0.12 10 6 -0.02 0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 11 6 -0.12 -0.04 0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 12 1 0.14 -0.10 -0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 13 1 -0.51 0.09 -0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 14 1 -0.21 -0.01 0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 15 1 -0.13 -0.03 -0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 16 1 -0.04 -0.05 -0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 17 16 0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1141 947.8136 965.3811 Red. masses -- 1.7849 1.5817 1.5879 Frc consts -- 0.9098 0.8372 0.8719 IR Inten -- 7.6745 4.3757 1.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 2 6 0.07 0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 6 6 -0.04 -0.03 -0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 7 1 0.13 -0.07 -0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 8 1 -0.16 -0.06 -0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 9 1 0.13 0.03 -0.03 0.25 0.02 0.04 0.26 0.00 0.12 10 6 -0.04 -0.01 0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 11 6 0.04 -0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 12 1 -0.13 0.16 -0.07 0.08 -0.06 0.02 -0.02 0.02 -0.01 13 1 0.10 -0.16 0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 14 1 -0.55 0.12 0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 15 1 0.42 0.40 -0.17 -0.20 -0.18 0.08 0.00 0.01 -0.01 16 1 -0.03 0.19 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 17 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2300 1030.3182 1041.7790 Red. masses -- 3.5190 1.3595 1.3569 Frc consts -- 2.1878 0.8503 0.8677 IR Inten -- 105.1043 35.0445 108.4491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 -0.01 0.00 0.02 0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 -0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 5 6 0.29 0.11 0.15 0.01 0.00 0.00 -0.02 -0.01 0.01 6 6 -0.07 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 7 1 -0.14 0.06 -0.06 0.24 0.08 0.60 -0.07 -0.03 -0.19 8 1 0.09 -0.07 0.03 0.02 0.00 0.01 -0.01 0.04 -0.01 9 1 -0.17 0.07 -0.10 -0.06 -0.02 -0.10 0.03 0.02 0.08 10 6 0.03 0.03 0.01 -0.06 -0.02 -0.15 0.02 0.00 0.04 11 6 -0.03 0.07 0.02 0.01 0.01 0.05 0.04 0.02 0.15 12 1 0.52 -0.07 -0.03 0.02 0.00 0.00 -0.06 0.03 0.11 13 1 0.13 -0.27 0.45 0.01 0.00 0.01 0.00 0.01 -0.04 14 1 0.18 -0.06 -0.15 -0.05 -0.04 -0.20 -0.19 -0.10 -0.62 15 1 -0.20 -0.16 0.04 -0.06 -0.04 -0.20 -0.15 -0.09 -0.63 16 1 -0.01 -0.10 -0.05 0.24 0.08 0.61 -0.07 -0.03 -0.19 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.5495 1076.6421 1086.2027 Red. masses -- 1.7450 4.3322 1.5968 Frc consts -- 1.1761 2.9587 1.1100 IR Inten -- 36.7096 181.5694 52.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 0.03 0.02 0.02 -0.03 -0.01 2 6 -0.03 0.08 0.00 0.06 -0.07 0.02 -0.06 0.05 -0.02 3 6 0.01 0.00 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.03 4 6 0.00 0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 5 6 -0.03 -0.05 0.13 0.00 -0.04 0.06 -0.01 0.01 -0.07 6 6 0.03 -0.07 -0.13 0.01 0.03 -0.03 -0.02 -0.03 0.03 7 1 0.02 0.01 0.06 0.10 -0.08 -0.11 -0.05 0.05 0.08 8 1 0.05 0.33 0.00 0.09 0.20 0.11 -0.08 -0.27 -0.12 9 1 -0.04 0.21 0.37 -0.23 -0.21 -0.65 0.27 0.21 0.75 10 6 0.00 0.00 -0.02 -0.04 -0.01 0.04 0.02 0.01 -0.02 11 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 12 1 -0.24 0.19 0.70 -0.15 0.01 0.04 0.00 -0.06 -0.26 13 1 0.03 -0.11 -0.05 0.17 0.18 -0.22 -0.14 -0.15 0.19 14 1 -0.05 0.03 0.10 -0.13 0.02 0.01 0.09 -0.02 -0.02 15 1 0.06 0.05 0.10 0.06 0.05 -0.02 -0.05 -0.05 -0.01 16 1 0.03 -0.01 0.05 -0.05 0.19 -0.05 0.03 -0.10 0.04 17 16 0.01 0.00 0.00 0.17 -0.02 -0.05 0.06 0.01 -0.02 18 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 19 8 -0.01 0.00 0.00 -0.35 0.04 0.11 -0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.5020 1146.6107 1192.3837 Red. masses -- 1.7670 1.1697 1.2256 Frc consts -- 1.2955 0.9060 1.0267 IR Inten -- 88.9640 1.9814 3.2507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 3 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 4 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 5 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 6 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 7 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 8 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 9 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.23 0.10 0.12 10 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.35 13 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 0.00 0.06 -0.09 14 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.09 -0.04 16 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3015 1230.0980 1262.9818 Red. masses -- 1.9592 2.0922 1.8213 Frc consts -- 1.6575 1.8652 1.7117 IR Inten -- 21.1419 8.1060 42.5306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 2 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 3 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 4 6 -0.06 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 5 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 6 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 7 1 0.20 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 8 1 0.01 0.04 0.01 0.00 -0.05 -0.02 -0.02 -0.53 -0.22 9 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 10 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 11 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 12 1 -0.05 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 13 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 14 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 15 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 16 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 -0.29 0.04 17 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 -0.02 0.01 0.02 -0.02 0.01 0.01 0.01 19 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3753 1313.6597 1330.6792 Red. masses -- 2.1577 2.4659 1.2078 Frc consts -- 2.1862 2.5072 1.2601 IR Inten -- 13.4017 7.9467 18.7296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.11 -0.02 0.09 0.08 0.01 -0.01 -0.02 2 6 0.03 0.10 0.02 0.10 -0.04 -0.10 -0.05 0.02 0.04 3 6 -0.10 -0.06 0.04 -0.15 -0.10 0.07 0.07 -0.01 -0.02 4 6 -0.04 0.08 0.00 -0.08 0.17 -0.01 -0.03 -0.01 0.01 5 6 0.05 -0.01 -0.08 0.01 -0.08 0.04 0.02 -0.01 -0.01 6 6 -0.07 -0.03 0.15 0.04 0.01 -0.09 -0.01 0.00 0.01 7 1 0.09 -0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 0.16 8 1 0.07 0.62 0.14 -0.01 -0.15 -0.01 0.00 -0.04 -0.02 9 1 0.16 0.00 -0.06 0.11 -0.03 -0.02 0.07 -0.05 -0.06 10 6 0.02 0.02 -0.01 0.02 0.01 -0.01 0.02 -0.05 0.00 11 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.04 -0.01 0.01 12 1 0.10 0.00 0.00 0.12 -0.11 -0.05 -0.07 0.03 0.03 13 1 0.19 0.28 -0.34 -0.16 -0.27 0.33 0.01 0.02 -0.02 14 1 0.17 -0.05 -0.03 0.34 -0.12 -0.07 0.39 -0.16 -0.08 15 1 0.17 0.21 -0.09 0.39 0.47 -0.18 0.24 0.33 -0.12 16 1 0.02 -0.30 0.04 0.00 -0.25 0.02 0.01 0.57 -0.07 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1970 1734.4377 1790.7705 Red. masses -- 1.4351 8.5861 9.7847 Frc consts -- 1.5414 15.2182 18.4875 IR Inten -- 48.4895 12.5903 9.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 -0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 0.01 0.05 -0.02 -0.02 3 6 0.07 0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 0.08 4 6 -0.01 -0.11 0.02 0.01 -0.01 0.00 0.23 0.00 -0.07 5 6 0.01 0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 0.21 0.00 0.01 0.00 7 1 0.47 -0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 0.08 8 1 -0.01 -0.04 -0.01 0.11 0.02 -0.30 0.00 0.02 0.00 9 1 -0.16 0.06 0.07 0.07 -0.08 -0.22 -0.10 0.04 0.05 10 6 -0.05 0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 -0.06 11 6 -0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 0.06 12 1 -0.15 0.06 0.04 0.07 -0.09 -0.19 0.02 -0.03 0.01 13 1 0.00 0.01 0.00 0.05 -0.22 -0.22 0.00 0.01 0.01 14 1 0.51 -0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 0.02 15 1 0.22 0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 0.01 16 1 -0.02 -0.37 0.06 0.00 0.01 0.00 0.26 0.01 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9947 2706.3683 2720.0321 Red. masses -- 9.9165 1.0677 1.0706 Frc consts -- 19.0353 4.6076 4.6669 IR Inten -- 0.7745 56.4502 41.1158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.21 0.05 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 9 1 0.03 -0.05 -0.01 0.01 0.04 -0.02 0.28 0.85 -0.30 10 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 11 6 -0.48 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 13 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 14 1 -0.09 -0.26 0.07 -0.03 -0.08 0.02 -0.01 -0.02 0.01 15 1 -0.21 0.19 0.03 0.05 -0.03 -0.01 0.03 -0.02 0.00 16 1 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.18 0.01 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7842 2728.9354 2756.4933 Red. masses -- 1.0942 1.0933 1.0729 Frc consts -- 4.7830 4.7972 4.8033 IR Inten -- 86.4425 70.8793 107.4655 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 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 7 1 -0.03 -0.11 0.03 0.16 0.59 -0.14 0.00 0.01 0.00 8 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 9 1 -0.03 -0.09 0.03 0.08 0.25 -0.09 -0.03 -0.09 0.03 10 6 0.01 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 11 6 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 1 -0.02 -0.09 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.34 -0.22 14 1 -0.22 -0.61 0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 15 1 0.56 -0.43 -0.07 0.11 -0.08 -0.01 0.00 0.00 0.00 16 1 -0.13 0.01 0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3737 2781.2693 2789.7691 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8987 4.8100 4.8372 IR Inten -- 153.5518 176.5213 145.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.03 -0.01 0.11 0.32 -0.09 0.21 0.58 -0.16 8 1 -0.16 -0.09 0.34 -0.01 -0.01 0.02 0.02 0.01 -0.05 9 1 -0.02 -0.06 0.02 0.00 0.01 0.00 0.01 0.04 -0.01 10 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.01 11 6 0.01 0.00 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 12 1 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 13 1 -0.08 0.76 0.49 -0.01 0.06 0.04 0.01 -0.06 -0.04 14 1 -0.02 -0.07 0.02 0.17 0.59 -0.15 -0.09 -0.31 0.08 15 1 -0.06 0.05 0.01 0.45 -0.39 -0.05 -0.25 0.21 0.03 16 1 -0.03 0.00 0.01 -0.29 0.00 0.12 -0.56 0.00 0.22 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.483001841.742772089.37991 X 0.99940 -0.01028 -0.03307 Y 0.01003 0.99992 -0.00777 Z 0.03314 0.00743 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07994 0.04703 0.04145 Rotational constants (GHZ): 1.66568 0.97991 0.86377 Zero-point vibrational energy 353090.4 (Joules/Mol) 84.39064 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.59 165.25 249.04 312.50 415.07 (Kelvin) 432.19 502.24 521.24 567.38 641.31 676.78 762.16 805.70 877.02 885.40 905.73 1006.50 1083.12 1179.28 1210.20 1237.83 1338.23 1363.69 1388.97 1477.95 1482.40 1498.89 1538.84 1549.05 1562.80 1604.96 1649.71 1715.57 1724.09 1769.83 1817.15 1886.77 1890.06 1914.55 1942.63 2495.47 2576.52 2596.98 3893.86 3913.51 3918.91 3926.32 3965.97 3990.26 4001.62 4013.85 Zero-point correction= 0.134485 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099701 Sum of electronic and zero-point Energies= 0.100397 Sum of electronic and thermal Energies= 0.109991 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065613 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.982 95.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.634 32.020 24.312 Vibration 1 0.597 1.973 4.406 Vibration 2 0.608 1.937 3.185 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.982 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138329D-45 -45.859086 -105.594448 Total V=0 0.999098D+16 15.999608 36.840459 Vib (Bot) 0.221064D-59 -59.655481 -137.361821 Vib (Bot) 1 0.335315D+01 0.525453 1.209900 Vib (Bot) 2 0.178133D+01 0.250744 0.577360 Vib (Bot) 3 0.116309D+01 0.065615 0.151084 Vib (Bot) 4 0.911761D+00 -0.040119 -0.092378 Vib (Bot) 5 0.663428D+00 -0.178206 -0.410335 Vib (Bot) 6 0.632962D+00 -0.198622 -0.457344 Vib (Bot) 7 0.528853D+00 -0.276665 -0.637045 Vib (Bot) 8 0.505160D+00 -0.296571 -0.682879 Vib (Bot) 9 0.453840D+00 -0.343098 -0.790011 Vib (Bot) 10 0.386061D+00 -0.413344 -0.951759 Vib (Bot) 11 0.358471D+00 -0.445545 -1.025906 Vib (Bot) 12 0.301987D+00 -0.520012 -1.197372 Vib (Bot) 13 0.277549D+00 -0.556661 -1.281758 Vib (Bot) 14 0.242551D+00 -0.615197 -1.416544 Vib (Bot) 15 0.238799D+00 -0.621967 -1.432132 Vib (V=0) 0.159666D+03 2.203213 5.073086 Vib (V=0) 1 0.389022D+01 0.589975 1.358467 Vib (V=0) 2 0.235017D+01 0.371100 0.854488 Vib (V=0) 3 0.176601D+01 0.246994 0.568725 Vib (V=0) 4 0.153986D+01 0.187481 0.431691 Vib (V=0) 5 0.133074D+01 0.124095 0.285739 Vib (V=0) 6 0.130662D+01 0.116150 0.267446 Vib (V=0) 7 0.122779D+01 0.089126 0.205220 Vib (V=0) 8 0.121077D+01 0.083060 0.191252 Vib (V=0) 9 0.117526D+01 0.070132 0.161486 Vib (V=0) 10 0.113170D+01 0.053731 0.123720 Vib (V=0) 11 0.111522D+01 0.047362 0.109056 Vib (V=0) 12 0.108412D+01 0.035077 0.080768 Vib (V=0) 13 0.107187D+01 0.030141 0.069403 Vib (V=0) 14 0.105573D+01 0.023551 0.054228 Vib (V=0) 15 0.105410D+01 0.022881 0.052686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730938D+06 5.863881 13.502084 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006710 -0.000035039 0.000021349 2 6 0.000037525 -0.000003723 -0.000028344 3 6 0.000033145 -0.000002589 -0.000014804 4 6 0.000018040 0.000012589 -0.000007070 5 6 -0.000001647 0.000047086 0.000013952 6 6 -0.000072767 0.000007729 0.000033067 7 1 -0.000005577 -0.000001988 -0.000003102 8 1 -0.000015923 -0.000004717 0.000002159 9 1 0.000005153 -0.000011206 -0.000000689 10 6 0.000005163 -0.000000247 -0.000001422 11 6 0.000004203 -0.000006760 -0.000000290 12 1 0.000010729 0.000014554 0.000007587 13 1 -0.000004456 -0.000006384 -0.000006130 14 1 -0.000002846 -0.000004428 -0.000001395 15 1 -0.000001644 -0.000005419 -0.000000564 16 1 -0.000005507 0.000003265 0.000000245 17 16 -0.000003265 -0.000044254 0.000024431 18 8 -0.000046471 -0.000030499 -0.000063328 19 8 0.000052853 0.000072027 0.000024347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072767 RMS 0.000024449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091918 RMS 0.000017332 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 --- 0.00238 0.00906 0.01020 0.01109 0.01409 Eigenvalues --- 0.01812 0.01993 0.02073 0.02308 0.03371 Eigenvalues --- 0.03785 0.04397 0.04495 0.05331 0.05449 Eigenvalues --- 0.05747 0.06311 0.08219 0.08480 0.08583 Eigenvalues --- 0.09148 0.09490 0.09692 0.09966 0.10310 Eigenvalues --- 0.10613 0.10704 0.13674 0.14124 0.14971 Eigenvalues --- 0.15746 0.16424 0.19829 0.25067 0.25903 Eigenvalues --- 0.26180 0.26821 0.26904 0.27216 0.27906 Eigenvalues --- 0.28058 0.28404 0.30621 0.32727 0.34474 Eigenvalues --- 0.36192 0.43419 0.48775 0.64606 0.77178 Eigenvalues --- 0.78163 Angle between quadratic step and forces= 69.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057085 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82287 0.00006 0.00000 0.00011 0.00011 2.82298 R2 2.53817 0.00005 0.00000 0.00006 0.00006 2.53823 R3 2.04808 0.00001 0.00000 0.00003 0.00003 2.04811 R4 2.84731 0.00000 0.00000 -0.00003 -0.00003 2.84728 R5 2.08742 0.00001 0.00000 0.00004 0.00004 2.08746 R6 3.55460 -0.00003 0.00000 -0.00017 -0.00017 3.55444 R7 2.80692 0.00002 0.00000 0.00000 0.00000 2.80692 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.89129 0.00003 0.00000 0.00006 0.00006 2.89135 R10 2.51881 -0.00002 0.00000 0.00000 0.00000 2.51880 R11 2.84924 0.00006 0.00000 0.00013 0.00013 2.84936 R12 2.09382 0.00001 0.00000 0.00001 0.00001 2.09383 R13 2.73365 0.00005 0.00000 0.00009 0.00009 2.73373 R14 2.04079 0.00000 0.00000 -0.00003 -0.00003 2.04077 R15 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04389 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20648 0.00000 0.00000 0.00024 0.00024 3.20672 R20 2.75213 -0.00009 0.00000 -0.00019 -0.00019 2.75194 A1 2.02686 0.00000 0.00000 0.00012 0.00012 2.02699 A2 2.06980 0.00001 0.00000 0.00003 0.00003 2.06983 A3 2.18584 -0.00001 0.00000 -0.00016 -0.00016 2.18568 A4 1.94044 0.00002 0.00000 0.00019 0.00019 1.94064 A5 1.97868 0.00000 0.00000 -0.00008 -0.00008 1.97860 A6 1.82051 0.00000 0.00000 0.00029 0.00029 1.82079 A7 1.98297 0.00000 0.00000 0.00008 0.00008 1.98305 A8 1.79897 -0.00002 0.00000 -0.00058 -0.00058 1.79838 A9 1.92646 0.00001 0.00000 0.00008 0.00008 1.92654 A10 1.96591 0.00000 0.00000 -0.00012 -0.00012 1.96578 A11 2.13829 0.00000 0.00000 0.00006 0.00006 2.13835 A12 2.17892 0.00000 0.00000 0.00006 0.00006 2.17898 A13 1.95343 0.00001 0.00000 0.00021 0.00021 1.95365 A14 2.19310 -0.00001 0.00000 -0.00014 -0.00014 2.19296 A15 2.13663 0.00000 0.00000 -0.00008 -0.00008 2.13655 A16 1.89145 0.00001 0.00000 0.00020 0.00020 1.89165 A17 1.99818 0.00000 0.00000 -0.00024 -0.00024 1.99794 A18 1.85233 -0.00002 0.00000 0.00023 0.00023 1.85256 A19 2.00646 0.00000 0.00000 0.00009 0.00009 2.00654 A20 1.90272 0.00000 0.00000 -0.00037 -0.00037 1.90235 A21 1.80280 0.00001 0.00000 0.00008 0.00008 1.80287 A22 2.00919 -0.00002 0.00000 -0.00010 -0.00010 2.00909 A23 2.19466 0.00000 0.00000 0.00001 0.00001 2.19467 A24 2.07894 0.00001 0.00000 0.00008 0.00008 2.07902 A25 2.15890 0.00000 0.00000 -0.00006 -0.00006 2.15884 A26 2.15429 0.00000 0.00000 -0.00004 -0.00004 2.15426 A27 1.96997 0.00001 0.00000 0.00010 0.00010 1.97007 A28 2.15405 0.00000 0.00000 -0.00003 -0.00003 2.15403 A29 2.15700 0.00000 0.00000 -0.00003 -0.00003 2.15696 A30 1.97214 0.00001 0.00000 0.00006 0.00006 1.97219 A31 1.68722 0.00003 0.00000 0.00027 0.00027 1.68749 A32 1.94784 -0.00003 0.00000 -0.00048 -0.00048 1.94737 A33 2.04379 -0.00002 0.00000 -0.00025 -0.00025 2.04353 A34 3.63506 0.00000 0.00000 -0.00021 -0.00021 3.63486 A35 4.34814 0.00000 0.00000 -0.00026 -0.00026 4.34788 D1 0.88484 -0.00001 0.00000 -0.00025 -0.00025 0.88459 D2 -3.13897 0.00000 0.00000 -0.00004 -0.00004 -3.13901 D3 -1.04264 0.00001 0.00000 0.00020 0.00020 -1.04244 D4 -2.29453 -0.00001 0.00000 -0.00037 -0.00037 -2.29490 D5 -0.03516 0.00000 0.00000 -0.00016 -0.00016 -0.03532 D6 2.06118 0.00001 0.00000 0.00007 0.00007 2.06125 D7 -0.00188 0.00000 0.00000 0.00021 0.00021 -0.00167 D8 3.10924 0.00000 0.00000 -0.00022 -0.00022 3.10901 D9 -3.10286 0.00000 0.00000 0.00034 0.00034 -3.10252 D10 0.00826 0.00000 0.00000 -0.00009 -0.00009 0.00817 D11 -0.78901 0.00001 0.00000 -0.00003 -0.00003 -0.78904 D12 2.36459 0.00001 0.00000 0.00009 0.00009 2.36468 D13 -3.04611 0.00000 0.00000 -0.00016 -0.00016 -3.04627 D14 0.10749 0.00000 0.00000 -0.00004 -0.00004 0.10745 D15 1.15226 0.00000 0.00000 0.00008 0.00008 1.15234 D16 -1.97733 0.00000 0.00000 0.00020 0.00020 -1.97713 D17 1.00905 -0.00001 0.00000 -0.00126 -0.00126 1.00780 D18 -1.01956 -0.00002 0.00000 -0.00135 -0.00135 -1.02091 D19 3.14014 0.00000 0.00000 -0.00114 -0.00114 3.13900 D20 -0.10916 0.00000 0.00000 0.00037 0.00037 -0.10879 D21 3.02469 0.00000 0.00000 0.00024 0.00024 3.02493 D22 3.02010 0.00000 0.00000 0.00025 0.00025 3.02034 D23 -0.12924 0.00000 0.00000 0.00012 0.00012 -0.12912 D24 -0.01944 0.00000 0.00000 -0.00009 -0.00009 -0.01953 D25 3.12996 0.00000 0.00000 -0.00007 -0.00007 3.12989 D26 3.13566 0.00000 0.00000 0.00004 0.00004 3.13570 D27 0.00187 0.00000 0.00000 0.00006 0.00006 0.00194 D28 0.94754 0.00000 0.00000 -0.00042 -0.00042 0.94712 D29 -3.07051 0.00000 0.00000 -0.00032 -0.00032 -3.07082 D30 -1.09394 0.00000 0.00000 -0.00020 -0.00020 -1.09414 D31 -2.18660 0.00000 0.00000 -0.00030 -0.00030 -2.18690 D32 0.07854 0.00000 0.00000 -0.00020 -0.00020 0.07835 D33 2.05511 0.00000 0.00000 -0.00008 -0.00008 2.05503 D34 3.13967 0.00000 0.00000 0.00007 0.00007 3.13974 D35 -0.00112 0.00000 0.00000 0.00005 0.00005 -0.00107 D36 -0.01043 0.00000 0.00000 -0.00007 -0.00007 -0.01050 D37 3.13196 0.00000 0.00000 -0.00009 -0.00009 3.13187 D38 -0.91340 0.00002 0.00000 0.00021 0.00021 -0.91319 D39 2.25651 0.00002 0.00000 0.00061 0.00061 2.25712 D40 3.10924 0.00001 0.00000 0.00029 0.00029 3.10953 D41 -0.00404 0.00001 0.00000 0.00069 0.00069 -0.00335 D42 1.09539 0.00000 0.00000 0.00039 0.00039 1.09579 D43 -2.01789 0.00000 0.00000 0.00080 0.00080 -2.01709 D44 1.11073 -0.00002 0.00000 -0.00158 -0.00158 1.10916 D45 -0.92317 -0.00002 0.00000 -0.00175 -0.00175 -0.92492 D46 -3.06451 -0.00002 0.00000 -0.00170 -0.00170 -3.06622 D47 -0.07017 0.00001 0.00000 0.00189 0.00189 -0.06828 D48 1.86488 0.00001 0.00000 0.00215 0.00215 1.86703 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003075 0.001800 YES RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.567668D-07 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,-4.3532994331,-1.6537882526,0.0545328901|C,- 3.0312431434,-1.6262852412,-0.6403356226|C,-2.2050989746,-0.4486371923 ,-0.1921485384|C,-2.9882271565,0.812428164,-0.1401078102|C,-4.40009958 35,0.631658449,-0.7012213825|C,-5.05892482,-0.5112200525,0.0289104343| H,-0.3567761245,-1.4820374152,0.0664305221|H,-4.6845477711,-2.58343067 17,0.5024734651|H,-2.4915060553,-2.5889157961,-0.5934825044|C,-0.90706 17874,-0.5538084952,0.1055553974|C,-2.5531634814,1.9780071838,0.338173 7076|H,-4.9982517778,1.5631334428,-0.7484979428|H,-6.0406685183,-0.366 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:48:39 2018.