Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. 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 22-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99788 -0.93151 0.1624 C -1.72484 -1.48996 0.04017 C -0.6053 -0.66504 -0.16405 C -0.77947 0.73127 -0.22368 C -2.06039 1.28424 -0.09705 C -3.16863 0.45562 0.08764 H 0.97027 -1.33964 -1.43955 H -3.86145 -1.57759 0.31508 H -1.60136 -2.56987 0.09534 C 0.73768 -1.26623 -0.35367 C 0.42623 1.61483 -0.37319 H -2.19286 2.36478 -0.1407 H -4.1633 0.88808 0.17886 H 0.23361 2.671 -0.0958 O 2.22103 1.33818 1.20606 S 2.49635 -0.03949 0.72437 O 3.5677 -0.04047 -0.27513 H 0.85269 1.58282 -1.39437 H 0.78952 -2.30724 0.01606 Add virtual bond connecting atoms O15 and C11 Dist= 4.55D+00. Add virtual bond connecting atoms S16 and C10 Dist= 4.54D+00. The following ModRedundant input section has been read: B 11 15 F B 10 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4084 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.396 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.4066 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4852 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4652 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2141 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8772 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2961 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7451 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9569 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3092 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1169 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5501 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0381 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2146 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7094 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2332 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9352 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8314 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8996 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0525 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.047 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9144 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5028 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4053 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.5922 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7325 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.2546 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.323 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 117.7514 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5786 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 94.2946 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9771 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 108.3411 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 91.8369 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 118.9458 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2412 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 110.9413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2477 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7468 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6663 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1672 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6115 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7257 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4745 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1883 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9532 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2805 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5488 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2175 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8079 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9677 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.4179 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8064 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9642 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -141.2106 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2626 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2473 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 40.578 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5259 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0422 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8328 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7841 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.0909 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.936 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -53.3337 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8143 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8243 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 124.4266 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4254 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7552 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.582 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1199 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5429 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -14.1404 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -137.4888 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 108.4184 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -14.9301 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -138.9109 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 97.7406 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 64.5965 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -176.1847 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -64.5645 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -24.1625 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 95.3041 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997875 -0.931507 0.162400 2 6 0 -1.724842 -1.489962 0.040165 3 6 0 -0.605301 -0.665037 -0.164053 4 6 0 -0.779465 0.731266 -0.223683 5 6 0 -2.060392 1.284237 -0.097051 6 6 0 -3.168627 0.455618 0.087642 7 1 0 0.970272 -1.339635 -1.439551 8 1 0 -3.861447 -1.577591 0.315083 9 1 0 -1.601358 -2.569867 0.095342 10 6 0 0.737677 -1.266234 -0.353667 11 6 0 0.426226 1.614831 -0.373185 12 1 0 -2.192861 2.364783 -0.140702 13 1 0 -4.163298 0.888078 0.178861 14 1 0 0.233614 2.671004 -0.095801 15 8 0 2.221031 1.338177 1.206064 16 16 0 2.496349 -0.039490 0.724375 17 8 0 3.567702 -0.040470 -0.275128 18 1 0 0.852692 1.582820 -1.394371 19 1 0 0.789521 -2.307244 0.016059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395502 0.000000 3 C 2.429401 1.405553 0.000000 4 C 2.799146 2.428417 1.408386 0.000000 5 C 2.419858 2.797785 2.433403 1.400923 0.000000 6 C 1.399593 2.423231 2.808889 2.425077 1.396032 7 H 4.298721 3.078278 2.136447 2.971287 4.227521 8 H 1.089263 2.156001 3.415379 3.888406 3.406422 9 H 2.153829 1.088342 2.165131 3.416835 3.886109 10 C 3.785857 2.503829 1.483570 2.511697 3.794726 11 C 4.300600 3.799696 2.511092 1.502241 2.523650 12 H 3.406677 3.887263 3.420629 2.161701 1.089510 13 H 2.160873 3.408868 3.897319 3.411298 2.157610 14 H 4.846367 4.600834 3.440582 2.192092 2.680595 15 O 5.785990 4.992755 3.725351 3.378682 4.475668 16 S 5.594462 4.515580 3.286464 3.496260 4.815691 17 O 6.640194 5.496495 4.220944 4.415437 5.784635 18 H 4.855125 4.259526 2.948268 2.181649 3.202850 19 H 4.032175 2.643965 2.162131 3.428081 4.586233 6 7 8 9 10 6 C 0.000000 7 H 4.762955 0.000000 8 H 2.160016 5.145957 0.000000 9 H 3.407338 3.237692 2.478084 0.000000 10 C 4.291706 1.112939 4.657908 2.715171 0.000000 11 C 3.805142 3.187788 5.389751 4.673576 2.897916 12 H 2.156194 5.041342 4.305140 4.975577 4.670941 13 H 1.088445 5.825419 2.487809 4.304404 5.379982 14 H 4.064090 4.293432 5.915142 5.556113 3.977740 15 O 5.574782 3.966655 6.803829 5.578277 3.378765 16 S 5.722107 2.949892 6.553994 4.856922 2.400000 17 O 6.764305 3.128953 7.609424 5.766652 3.085078 18 H 4.431473 2.925168 5.927355 5.048407 3.035359 19 H 4.827574 1.757196 4.717342 2.406566 1.105933 11 12 13 14 15 11 C 0.000000 12 H 2.734245 0.000000 13 H 4.679386 2.483022 0.000000 14 H 1.108847 2.446133 4.752589 0.000000 15 O 2.406635 4.727594 6.482083 2.724171 0.000000 16 S 2.868244 5.340185 6.746026 3.624836 1.485190 17 O 3.552254 6.243989 7.799786 4.301208 2.430662 18 H 1.107122 3.385047 5.302630 1.803798 2.948638 19 H 3.958051 5.544999 5.896355 5.010439 4.093217 16 17 18 19 16 S 0.000000 17 O 1.465198 0.000000 18 H 3.134100 3.355451 0.000000 19 H 2.925351 3.597407 4.138345 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 3.237145 -0.766631 -0.323521 2 6 0 2.021149 -1.428426 -0.148003 3 6 0 0.862447 -0.706109 0.185533 4 6 0 0.937687 0.693759 0.320665 5 6 0 2.161609 1.350962 0.139872 6 6 0 3.310792 0.622967 -0.173667 7 1 0 -0.560021 -1.573338 1.523032 8 1 0 4.132001 -1.333800 -0.576592 9 1 0 1.973436 -2.509696 -0.262318 10 6 0 -0.414958 -1.419757 0.430329 11 6 0 -0.315068 1.470894 0.609444 12 1 0 2.217352 2.434231 0.242125 13 1 0 4.261502 1.135942 -0.306782 14 1 0 -0.221634 2.553040 0.386346 15 8 0 -2.197369 1.146885 -0.854746 16 16 0 -2.334259 -0.273426 -0.442717 17 8 0 -3.325231 -0.415137 0.627189 18 1 0 -0.660795 1.347163 1.653897 19 1 0 -0.417702 -2.438656 0.000302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3087093 0.5624562 0.4874944 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 328.1192294554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106811701184 A.U. after 25 cycles NFock= 24 Conv=0.56D-08 -V/T= 1.0032 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=1.44D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.67D-03 Max=2.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=6.32D-04 Max=1.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.48D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.70D-05 Max=3.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.05D-05 Max=9.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.91D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=9.74D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=2.33D-07 Max=2.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 30 RMS=5.82D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.59D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.02D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.15130 -1.11698 -1.03380 -1.00517 -0.99068 Alpha occ. eigenvalues -- -0.89084 -0.84705 -0.78967 -0.74039 -0.72240 Alpha occ. eigenvalues -- -0.63595 -0.59873 -0.58382 -0.55196 -0.54033 Alpha occ. eigenvalues -- -0.53638 -0.52644 -0.51930 -0.51108 -0.49883 Alpha occ. eigenvalues -- -0.47495 -0.46337 -0.45399 -0.42170 -0.40825 Alpha occ. eigenvalues -- -0.38367 -0.38184 -0.35450 -0.29034 Alpha virt. eigenvalues -- -0.08816 -0.01370 -0.00097 0.01048 0.05727 Alpha virt. eigenvalues -- 0.06988 0.07963 0.11765 0.13619 0.15600 Alpha virt. eigenvalues -- 0.15954 0.16366 0.16677 0.17099 0.17975 Alpha virt. eigenvalues -- 0.18633 0.19050 0.19721 0.20524 0.21168 Alpha virt. eigenvalues -- 0.21507 0.21555 0.24431 0.24599 0.25792 Alpha virt. eigenvalues -- 0.26078 0.26883 0.30192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.266239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.081651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207802 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.819633 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855368 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834427 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.616561 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.031197 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852857 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842033 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857359 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.662131 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.703619 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.673834 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837253 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.850316 Mulliken charges: 1 1 C -0.049826 2 C -0.266239 3 C 0.201559 4 C -0.159452 5 C -0.081651 6 C -0.207802 7 H 0.180367 8 H 0.144632 9 H 0.165573 10 C -0.616561 11 C -0.031197 12 H 0.147143 13 H 0.157967 14 H 0.142641 15 O -0.662131 16 S 1.296381 17 O -0.673834 18 H 0.162747 19 H 0.149684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094806 2 C -0.100666 3 C 0.201559 4 C -0.159452 5 C 0.065492 6 C -0.049835 10 C -0.286510 11 C 0.274191 15 O -0.662131 16 S 1.296381 17 O -0.673834 APT charges: 1 1 C -0.049826 2 C -0.266239 3 C 0.201559 4 C -0.159452 5 C -0.081651 6 C -0.207802 7 H 0.180367 8 H 0.144632 9 H 0.165573 10 C -0.616561 11 C -0.031197 12 H 0.147143 13 H 0.157967 14 H 0.142641 15 O -0.662131 16 S 1.296381 17 O -0.673834 18 H 0.162747 19 H 0.149684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094806 2 C -0.100666 3 C 0.201559 4 C -0.159452 5 C 0.065492 6 C -0.049835 10 C -0.286510 11 C 0.274191 15 O -0.662131 16 S 1.296381 17 O -0.673834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3436 Y= 0.0350 Z= -0.3941 Tot= 5.3583 N-N= 3.281192294554D+02 E-N=-5.853293344421D+02 KE=-3.384811401543D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 155.017 7.963 136.619 -11.128 -0.895 41.233 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 0.016793829 -0.022832156 -0.000108360 2 6 -0.029377148 -0.003621967 0.012673240 3 6 0.066336862 -0.021821095 -0.011903277 4 6 0.080785084 0.037302623 -0.000762119 5 6 -0.031347408 0.001544043 0.014774111 6 6 0.010698664 0.027461493 -0.003717024 7 1 0.015046301 0.015050909 0.018186677 8 1 -0.000741270 -0.000375471 -0.000760724 9 1 0.000508356 -0.000207270 -0.000213930 10 6 -0.044334000 0.001385059 -0.005557662 11 6 -0.082937153 0.000202192 -0.023914664 12 1 -0.000321634 0.000430721 -0.000295510 13 1 -0.000177535 0.000073189 -0.001032012 14 1 0.012606178 -0.011913428 0.008946390 15 8 -0.035063732 -0.017761363 -0.019589439 16 16 0.006568076 0.007539877 -0.019786992 17 8 -0.015015705 -0.013428410 0.007135430 18 1 0.022327150 -0.013068831 0.023172407 19 1 0.007645084 0.014039883 0.002753459 ------------------------------------------------------------------- Cartesian Forces: Max 0.082937153 RMS 0.023629205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070473463 RMS 0.012888858 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00561 -0.00007 0.00323 0.00571 0.01011 Eigenvalues --- 0.01159 0.01195 0.01317 0.01716 0.01844 Eigenvalues --- 0.02314 0.02576 0.02808 0.02883 0.02986 Eigenvalues --- 0.03017 0.03078 0.04765 0.05722 0.06249 Eigenvalues --- 0.06607 0.09151 0.09603 0.10583 0.10920 Eigenvalues --- 0.10999 0.11104 0.13242 0.14936 0.15310 Eigenvalues --- 0.15758 0.22067 0.23669 0.23926 0.24649 Eigenvalues --- 0.26257 0.26383 0.27052 0.27840 0.28080 Eigenvalues --- 0.32759 0.34645 0.36999 0.47218 0.49188 Eigenvalues --- 0.52360 0.52628 0.53340 0.683791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: A31 A32 D40 D17 D42 1 0.31779 -0.31687 0.29444 -0.27676 0.24755 D31 D30 D38 D20 D47 1 0.24483 0.24287 0.22665 -0.22262 -0.20280 RFO step: Lambda0=1.562335162D-02 Lambda=-8.13387209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.04979823 RMS(Int)= 0.00274254 Iteration 2 RMS(Cart)= 0.00269727 RMS(Int)= 0.00149250 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00149249 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149249 Iteration 1 RMS(Cart)= 0.00006383 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 -0.01350 0.00000 -0.01492 -0.01487 2.62225 R2 2.64485 0.01933 0.00000 0.01449 0.01453 2.65937 R3 2.05841 0.00070 0.00000 0.00176 0.00176 2.06017 R4 2.65611 0.01903 0.00000 0.01942 0.01943 2.67554 R5 2.05667 0.00025 0.00000 0.00117 0.00117 2.05784 R6 2.66146 0.01948 0.00000 0.01505 0.01400 2.67546 R7 2.80354 -0.04543 0.00000 -0.03793 -0.03796 2.76558 R8 2.64736 0.02145 0.00000 0.02184 0.02179 2.66915 R9 2.83882 -0.07047 0.00000 -0.07391 -0.07492 2.76390 R10 2.63812 -0.01646 0.00000 -0.01684 -0.01686 2.62126 R11 2.05888 0.00048 0.00000 0.00086 0.00086 2.05974 R12 2.05686 0.00010 0.00000 0.00000 0.00000 2.05686 R13 2.10315 -0.01559 0.00000 -0.01577 -0.01577 2.08738 R14 4.53534 -0.03360 0.00000 0.00000 0.00000 4.53534 R15 2.08991 -0.01194 0.00000 -0.01039 -0.01039 2.07952 R16 2.09542 -0.01130 0.00000 -0.00903 -0.00903 2.08639 R17 4.54788 -0.02642 0.00000 0.00000 0.00000 4.54788 R18 2.09216 -0.01240 0.00000 -0.01237 -0.01237 2.07979 R19 2.80660 -0.01045 0.00000 0.01322 0.01392 2.82052 R20 2.76882 -0.01584 0.00000 -0.00554 -0.00554 2.76328 A1 2.09813 0.00410 0.00000 0.00298 0.00292 2.10105 A2 2.09225 -0.00192 0.00000 -0.00026 -0.00023 2.09202 A3 2.09280 -0.00218 0.00000 -0.00272 -0.00269 2.09011 A4 2.09956 0.00190 0.00000 0.00918 0.00909 2.10865 A5 2.08995 -0.00042 0.00000 -0.00173 -0.00169 2.08825 A6 2.09364 -0.00148 0.00000 -0.00741 -0.00737 2.08627 A7 2.08234 -0.00712 0.00000 -0.01457 -0.01456 2.06778 A8 2.09643 -0.00085 0.00000 -0.01078 -0.01059 2.08585 A9 2.10400 0.00805 0.00000 0.02515 0.02493 2.12892 A10 2.09506 -0.00145 0.00000 0.00032 0.00068 2.09574 A11 2.08069 0.00704 0.00000 0.02429 0.02289 2.10358 A12 2.10678 -0.00561 0.00000 -0.02368 -0.02298 2.08380 A13 2.09847 -0.00008 0.00000 0.00360 0.00339 2.10186 A14 2.09326 0.00028 0.00000 -0.00193 -0.00183 2.09143 A15 2.09145 -0.00019 0.00000 -0.00166 -0.00156 2.08989 A16 2.09264 0.00266 0.00000 -0.00133 -0.00146 2.09118 A17 2.09531 -0.00122 0.00000 -0.00031 -0.00024 2.09507 A18 2.09522 -0.00144 0.00000 0.00163 0.00170 2.09691 A19 1.91837 0.01558 0.00000 0.01442 0.01426 1.93262 A20 1.98100 -0.00730 0.00000 0.05457 0.05542 2.03642 A21 1.96184 0.00667 0.00000 0.00460 0.00468 1.96652 A22 1.89529 -0.01259 0.00000 -0.01297 -0.01504 1.88025 A23 1.82793 0.00479 0.00000 0.00425 0.00344 1.83137 A24 1.87195 -0.00727 0.00000 -0.07078 -0.07064 1.80131 A25 1.97786 0.01146 0.00000 0.03559 0.03314 2.01100 A26 2.05515 -0.01658 0.00000 -0.06699 -0.06754 1.98761 A27 1.96487 0.02061 0.00000 0.06068 0.05625 2.02112 A28 1.64575 -0.00540 0.00000 -0.00387 -0.00253 1.64322 A29 1.90201 0.00394 0.00000 0.04175 0.03794 1.93995 A30 1.89091 -0.01814 0.00000 -0.07452 -0.07409 1.81682 A31 1.60286 0.01717 0.00000 0.16310 0.16571 1.76857 A32 2.07600 -0.01275 0.00000 -0.15921 -0.15910 1.91689 A33 1.80190 -0.01079 0.00000 -0.00911 -0.01292 1.78898 A34 1.93629 0.01896 0.00000 0.01417 0.00526 1.94155 D1 -0.00432 -0.00132 0.00000 0.00274 0.00267 -0.00165 D2 -3.13717 -0.00110 0.00000 -0.00188 -0.00183 -3.13900 D3 3.13577 -0.00106 0.00000 0.00377 0.00370 3.13947 D4 0.00292 -0.00084 0.00000 -0.00085 -0.00080 0.00212 D5 -0.01067 0.00023 0.00000 0.00212 0.00204 -0.00863 D6 3.13680 -0.00006 0.00000 0.00212 0.00218 3.13898 D7 3.13242 -0.00003 0.00000 0.00109 0.00101 3.13343 D8 -0.00329 -0.00032 0.00000 0.00109 0.00115 -0.00214 D9 0.01664 0.00048 0.00000 -0.01251 -0.01221 0.00443 D10 -3.09413 -0.00225 0.00000 -0.00564 -0.00556 -3.09969 D11 -3.13372 0.00026 0.00000 -0.00785 -0.00769 -3.14140 D12 0.03870 -0.00247 0.00000 -0.00098 -0.00104 0.03766 D13 -0.01410 0.00125 0.00000 0.01733 0.01699 0.00289 D14 3.08867 0.00092 0.00000 0.04411 0.04386 3.13253 D15 3.09653 0.00384 0.00000 0.00978 0.00951 3.10603 D16 -0.08389 0.00350 0.00000 0.03655 0.03638 -0.04751 D17 1.69235 0.01566 0.00000 -0.03225 -0.03324 1.65911 D18 -2.46459 0.00576 0.00000 -0.00042 -0.00082 -2.46541 D19 -0.33620 -0.00428 0.00000 -0.04953 -0.04973 -0.38593 D20 -1.41803 0.01316 0.00000 -0.02458 -0.02562 -1.44365 D21 0.70822 0.00326 0.00000 0.00726 0.00680 0.71502 D22 2.83661 -0.00678 0.00000 -0.04185 -0.04211 2.79450 D23 -0.00074 -0.00219 0.00000 -0.01242 -0.01243 -0.01317 D24 3.13867 -0.00017 0.00000 -0.00600 -0.00616 3.13252 D25 -3.10292 -0.00214 0.00000 -0.04069 -0.04003 3.14024 D26 0.03649 -0.00011 0.00000 -0.03428 -0.03375 0.00275 D27 -2.82632 0.01113 0.00000 0.08029 0.08231 -2.74401 D28 -0.93085 0.00170 0.00000 0.05786 0.05816 -0.87269 D29 1.28830 -0.01990 0.00000 -0.05322 -0.05512 1.23318 D30 0.27619 0.01089 0.00000 0.10780 0.10953 0.38571 D31 2.17165 0.00146 0.00000 0.08538 0.08538 2.25703 D32 -1.89238 -0.02014 0.00000 -0.02570 -0.02791 -1.92029 D33 0.01318 0.00146 0.00000 0.00269 0.00281 0.01599 D34 -3.13430 0.00175 0.00000 0.00268 0.00267 -3.13163 D35 -3.12623 -0.00056 0.00000 -0.00372 -0.00346 -3.12970 D36 0.00948 -0.00027 0.00000 -0.00373 -0.00360 0.00587 D37 -0.24680 -0.00008 0.00000 -0.02435 -0.02363 -0.27042 D38 -2.39963 -0.00791 0.00000 0.06729 0.06407 -2.33557 D39 1.89226 0.00577 0.00000 0.02161 0.02263 1.91489 D40 -0.26058 -0.00206 0.00000 0.11325 0.11033 -0.15025 D41 -2.42445 0.00173 0.00000 -0.01464 -0.01242 -2.43687 D42 1.70590 -0.00611 0.00000 0.07700 0.07528 1.78117 D43 1.12742 -0.00007 0.00000 -0.03257 -0.03052 1.09690 D44 -3.07500 0.00381 0.00000 -0.01811 -0.01761 -3.09261 D45 -1.12686 0.00211 0.00000 0.00945 0.00701 -1.11985 D46 -0.42171 -0.00229 0.00000 0.01734 0.01378 -0.40794 D47 1.66337 -0.01050 0.00000 -0.10278 -0.10308 1.56029 Item Value Threshold Converged? Maximum Force 0.069640 0.000450 NO RMS Force 0.012281 0.000300 NO Maximum Displacement 0.168375 0.001800 NO RMS Displacement 0.050237 0.001200 NO Predicted change in Energy=-2.177040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982710 -0.933739 0.146845 2 6 0 -1.710427 -1.476116 0.034381 3 6 0 -0.580899 -0.643318 -0.153252 4 6 0 -0.778137 0.757165 -0.218185 5 6 0 -2.077991 1.295505 -0.093283 6 6 0 -3.171281 0.459143 0.077869 7 1 0 0.986517 -1.360554 -1.392262 8 1 0 -3.841829 -1.589649 0.289037 9 1 0 -1.578520 -2.555774 0.087027 10 6 0 0.740989 -1.248462 -0.321152 11 6 0 0.358299 1.659830 -0.399535 12 1 0 -2.224192 2.374801 -0.135374 13 1 0 -4.171998 0.878436 0.164322 14 1 0 0.195348 2.696328 -0.055901 15 8 0 2.176818 1.255138 1.123982 16 16 0 2.581048 -0.128590 0.737182 17 8 0 3.590589 -0.109485 -0.320494 18 1 0 0.831567 1.640587 -1.392974 19 1 0 0.796427 -2.267469 0.090565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387633 0.000000 3 C 2.437847 1.415836 0.000000 4 C 2.802238 2.433207 1.415794 0.000000 5 C 2.417789 2.798801 2.450289 1.412455 0.000000 6 C 1.407280 2.425122 2.824698 2.429733 1.387111 7 H 4.278526 3.053223 2.122820 2.996197 4.258310 8 H 1.090194 2.149561 3.424154 3.892431 3.403147 9 H 2.146235 1.088960 2.170362 3.421890 3.887716 10 C 3.766165 2.487503 1.463481 2.518111 3.803990 11 C 4.264677 3.781808 2.499448 1.462594 2.482345 12 H 3.406088 3.888745 3.436536 2.171331 1.089966 13 H 2.167646 3.408831 3.913129 3.417500 2.150621 14 H 4.828927 4.587964 3.430054 2.175859 2.670538 15 O 5.689174 4.874182 3.583359 3.283466 4.425694 16 S 5.652624 4.552637 3.325014 3.602972 4.942101 17 O 6.641239 5.485835 4.208831 4.455033 5.844521 18 H 4.852515 4.267659 2.957734 2.179842 3.205278 19 H 4.007976 2.629394 2.143441 3.423885 4.581578 6 7 8 9 10 6 C 0.000000 7 H 4.770731 0.000000 8 H 2.166051 5.117829 0.000000 9 H 3.409795 3.193158 2.469165 0.000000 10 C 4.287306 1.104593 4.635834 2.693658 0.000000 11 C 3.758657 3.240815 5.354842 4.664690 2.934409 12 H 2.147602 5.083434 4.302760 4.977643 4.685600 13 H 1.088445 5.834921 2.493193 4.304173 5.375576 14 H 4.044389 4.343973 5.898083 5.545414 3.991171 15 O 5.507280 3.819705 6.709252 5.449852 3.227698 16 S 5.819743 2.931688 6.602187 4.859622 2.400000 17 O 6.797420 3.081404 7.602845 5.733244 3.068793 18 H 4.425154 3.005138 5.924881 5.060471 3.082792 19 H 4.814279 1.748544 4.691721 2.392384 1.100436 11 12 13 14 15 11 C 0.000000 12 H 2.692625 0.000000 13 H 4.631641 2.474444 0.000000 14 H 1.104068 2.442104 4.735709 0.000000 15 O 2.406635 4.712591 6.431976 2.719444 0.000000 16 S 3.071023 5.488046 6.851707 3.781627 1.492555 17 O 3.685704 6.325949 7.840203 4.412511 2.438740 18 H 1.100579 3.385010 5.295442 1.818551 2.879816 19 H 3.981938 5.543091 5.881105 5.002202 3.922013 16 17 18 19 16 S 0.000000 17 O 1.462264 0.000000 18 H 3.275398 3.438774 0.000000 19 H 2.859683 3.554322 4.180313 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 3.210922 -0.847199 -0.286632 2 6 0 1.976161 -1.453824 -0.105258 3 6 0 0.825793 -0.683130 0.190169 4 6 0 0.962582 0.722419 0.291126 5 6 0 2.224114 1.326749 0.095288 6 6 0 3.339712 0.550212 -0.181312 7 1 0 -0.614737 -1.515026 1.508952 8 1 0 4.086963 -1.455852 -0.511616 9 1 0 1.890599 -2.536330 -0.187070 10 6 0 -0.451559 -1.356607 0.428026 11 6 0 -0.198328 1.562731 0.583264 12 1 0 2.323183 2.409926 0.165570 13 1 0 4.311395 1.019986 -0.322234 14 1 0 -0.108085 2.616468 0.266310 15 8 0 -2.100247 1.120055 -0.823375 16 16 0 -2.411866 -0.293388 -0.458971 17 8 0 -3.343293 -0.357346 0.666449 18 1 0 -0.598227 1.488502 1.605929 19 1 0 -0.489298 -2.363252 -0.014919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3097132 0.5580412 0.4832612 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 328.1683407408 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.014542 -0.000721 0.009397 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.858880898026E-01 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 1.0025 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 0.013469207 -0.018191137 0.000128626 2 6 -0.023513236 -0.002388304 0.013017642 3 6 0.050830391 -0.015918233 -0.011027339 4 6 0.060308631 0.027533561 -0.003002602 5 6 -0.025005704 -0.000198511 0.014509802 6 6 0.007948753 0.021857273 -0.002576569 7 1 0.015749370 0.015206549 0.013637741 8 1 -0.000880942 0.000134572 -0.000944292 9 1 0.000910295 -0.000133195 -0.000382659 10 6 -0.031267171 0.000148756 -0.001407205 11 6 -0.058844794 0.001498098 -0.015402588 12 1 0.000406147 0.000398655 -0.000356427 13 1 -0.000384144 -0.000491099 -0.001002672 14 1 0.010685642 -0.008807183 0.006049760 15 8 -0.031950981 -0.015559835 -0.017872872 16 16 -0.006523689 0.010175570 -0.021755286 17 8 -0.009920932 -0.012576033 0.006275179 18 1 0.021373667 -0.012598236 0.020244343 19 1 0.006609491 0.009908733 0.001867418 ------------------------------------------------------------------- Cartesian Forces: Max 0.060308631 RMS 0.018370100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049956377 RMS 0.010521117 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00351 0.00000 0.00565 0.00972 0.01114 Eigenvalues --- 0.01164 0.01189 0.01527 0.01713 0.01881 Eigenvalues --- 0.02312 0.02576 0.02807 0.02864 0.02965 Eigenvalues --- 0.03035 0.03110 0.04769 0.05709 0.06297 Eigenvalues --- 0.06608 0.09088 0.09568 0.10517 0.10920 Eigenvalues --- 0.10998 0.11101 0.13238 0.14941 0.15314 Eigenvalues --- 0.15753 0.22199 0.23668 0.23928 0.24657 Eigenvalues --- 0.26260 0.26384 0.27085 0.27863 0.28080 Eigenvalues --- 0.32773 0.34713 0.37165 0.47217 0.49183 Eigenvalues --- 0.52366 0.52628 0.53345 0.683961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D20 D40 D30 D42 1 0.34115 0.28874 -0.26656 -0.25901 -0.24039 D19 D32 D38 D31 D18 1 0.22998 -0.22428 -0.22290 -0.21324 0.21059 RFO step: Lambda0=2.623063530D-02 Lambda=-5.74502147D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.09686419 RMS(Int)= 0.00583186 Iteration 2 RMS(Cart)= 0.00656850 RMS(Int)= 0.00214728 Iteration 3 RMS(Cart)= 0.00002376 RMS(Int)= 0.00214719 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00214719 Iteration 1 RMS(Cart)= 0.00027979 RMS(Int)= 0.00007736 Iteration 2 RMS(Cart)= 0.00003160 RMS(Int)= 0.00008113 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00008202 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00008213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62225 -0.01069 0.00000 -0.01760 -0.01754 2.60471 R2 2.65937 0.01475 0.00000 0.01631 0.01649 2.67586 R3 2.06017 0.00049 0.00000 0.00135 0.00135 2.06152 R4 2.67554 0.01508 0.00000 0.02348 0.02336 2.69890 R5 2.05784 0.00022 0.00000 0.00132 0.00132 2.05915 R6 2.67546 0.01453 0.00000 0.01500 0.01341 2.68887 R7 2.76558 -0.03450 0.00000 -0.04798 -0.04882 2.71676 R8 2.66915 0.01699 0.00000 0.02616 0.02612 2.69528 R9 2.76390 -0.04996 0.00000 -0.07297 -0.07366 2.69024 R10 2.62126 -0.01247 0.00000 -0.01875 -0.01864 2.60262 R11 2.05974 0.00035 0.00000 0.00066 0.00066 2.06040 R12 2.05686 0.00008 0.00000 -0.00016 -0.00016 2.05670 R13 2.08738 -0.01127 0.00000 -0.02268 -0.02268 2.06470 R14 4.53534 -0.03460 0.00000 0.00000 0.00000 4.53534 R15 2.07952 -0.00814 0.00000 -0.01123 -0.01123 2.06830 R16 2.08639 -0.00796 0.00000 -0.01440 -0.01440 2.07198 R17 4.54788 -0.02859 0.00000 0.00000 0.00000 4.54788 R18 2.07979 -0.00886 0.00000 -0.01796 -0.01796 2.06183 R19 2.82052 -0.01134 0.00000 -0.01543 -0.01489 2.80563 R20 2.76328 -0.01155 0.00000 -0.01335 -0.01335 2.74993 A1 2.10105 0.00285 0.00000 0.00161 0.00149 2.10254 A2 2.09202 -0.00078 0.00000 0.00175 0.00181 2.09383 A3 2.09011 -0.00207 0.00000 -0.00336 -0.00330 2.08682 A4 2.10865 0.00176 0.00000 0.01169 0.01125 2.11990 A5 2.08825 0.00008 0.00000 -0.00068 -0.00046 2.08779 A6 2.08627 -0.00184 0.00000 -0.01101 -0.01080 2.07548 A7 2.06778 -0.00515 0.00000 -0.01549 -0.01480 2.05298 A8 2.08585 -0.00052 0.00000 -0.01504 -0.01381 2.07203 A9 2.12892 0.00576 0.00000 0.03011 0.02816 2.15708 A10 2.09574 -0.00186 0.00000 -0.00225 -0.00218 2.09357 A11 2.10358 0.00506 0.00000 0.03731 0.03502 2.13860 A12 2.08380 -0.00321 0.00000 -0.03455 -0.03333 2.05047 A13 2.10186 0.00051 0.00000 0.00602 0.00577 2.10762 A14 2.09143 -0.00077 0.00000 -0.00470 -0.00460 2.08684 A15 2.08989 0.00025 0.00000 -0.00134 -0.00121 2.08868 A16 2.09118 0.00186 0.00000 -0.00171 -0.00179 2.08939 A17 2.09507 -0.00145 0.00000 -0.00131 -0.00127 2.09380 A18 2.09691 -0.00042 0.00000 0.00301 0.00306 2.09997 A19 1.93262 0.01545 0.00000 0.04536 0.04780 1.98042 A20 2.03642 -0.00647 0.00000 0.06651 0.06463 2.10105 A21 1.96652 0.00543 0.00000 0.00462 0.00466 1.97118 A22 1.88025 -0.01349 0.00000 -0.06580 -0.06970 1.81055 A23 1.83137 0.00385 0.00000 0.01404 0.01049 1.84185 A24 1.80131 -0.00568 0.00000 -0.07851 -0.07545 1.72586 A25 2.01100 0.00841 0.00000 0.03368 0.02727 2.03828 A26 1.98761 -0.01335 0.00000 -0.02889 -0.03074 1.95687 A27 2.02112 0.01625 0.00000 0.06953 0.06442 2.08554 A28 1.64322 -0.00439 0.00000 -0.06422 -0.06288 1.58033 A29 1.93995 0.00172 0.00000 0.05968 0.05059 1.99054 A30 1.81682 -0.01631 0.00000 -0.11401 -0.11090 1.70592 A31 1.76857 0.01229 0.00000 0.11344 0.11360 1.88217 A32 1.91689 -0.00706 0.00000 -0.10239 -0.10460 1.81229 A33 1.78898 -0.00798 0.00000 -0.03130 -0.03063 1.75835 A34 1.94155 0.01384 0.00000 0.03491 0.02921 1.97076 D1 -0.00165 -0.00144 0.00000 -0.00170 -0.00210 -0.00375 D2 -3.13900 -0.00084 0.00000 0.00008 0.00049 -3.13851 D3 3.13947 -0.00131 0.00000 -0.00275 -0.00326 3.13622 D4 0.00212 -0.00071 0.00000 -0.00097 -0.00067 0.00145 D5 -0.00863 0.00012 0.00000 0.00171 0.00114 -0.00749 D6 3.13898 -0.00004 0.00000 0.00277 0.00293 -3.14128 D7 3.13343 -0.00001 0.00000 0.00276 0.00230 3.13573 D8 -0.00214 -0.00017 0.00000 0.00382 0.00408 0.00194 D9 0.00443 0.00099 0.00000 -0.00861 -0.00720 -0.00278 D10 -3.09969 -0.00186 0.00000 0.00281 0.00370 -3.09599 D11 -3.14140 0.00040 0.00000 -0.01036 -0.00975 3.13203 D12 0.03766 -0.00245 0.00000 0.00106 0.00115 0.03881 D13 0.00289 0.00063 0.00000 0.01877 0.01722 0.02011 D14 3.13253 -0.00031 0.00000 0.06780 0.06539 -3.08526 D15 3.10603 0.00340 0.00000 0.00601 0.00474 3.11077 D16 -0.04751 0.00246 0.00000 0.05504 0.05291 0.00540 D17 1.65911 0.01527 0.00000 -0.12420 -0.12699 1.53211 D18 -2.46541 0.00491 0.00000 -0.12297 -0.12695 -2.59235 D19 -0.38593 -0.00330 0.00000 -0.17494 -0.17721 -0.56313 D20 -1.44365 0.01257 0.00000 -0.11131 -0.11437 -1.55803 D21 0.71502 0.00220 0.00000 -0.11009 -0.11433 0.60069 D22 2.79450 -0.00600 0.00000 -0.16205 -0.16459 2.62991 D23 -0.01317 -0.00190 0.00000 -0.01912 -0.01869 -0.03186 D24 3.13252 -0.00024 0.00000 -0.01142 -0.01181 3.12071 D25 3.14024 -0.00103 0.00000 -0.06808 -0.06492 3.07532 D26 0.00275 0.00062 0.00000 -0.06039 -0.05805 -0.05530 D27 -2.74401 0.00968 0.00000 0.16481 0.16833 -2.57567 D28 -0.87269 0.00085 0.00000 0.08607 0.08626 -0.78642 D29 1.23318 -0.01947 0.00000 -0.03818 -0.04059 1.19259 D30 0.38571 0.00876 0.00000 0.21373 0.21558 0.60129 D31 2.25703 -0.00007 0.00000 0.13498 0.13351 2.39055 D32 -1.92029 -0.02039 0.00000 0.01073 0.00666 -1.91363 D33 0.01599 0.00152 0.00000 0.00867 0.00921 0.02520 D34 -3.13163 0.00167 0.00000 0.00760 0.00740 -3.12422 D35 -3.12970 -0.00014 0.00000 0.00097 0.00232 -3.12738 D36 0.00587 0.00002 0.00000 -0.00010 0.00051 0.00638 D37 -0.27042 0.00046 0.00000 0.11394 0.11218 -0.15825 D38 -2.33557 -0.00813 0.00000 0.13595 0.13424 -2.20132 D39 1.91489 0.00507 0.00000 0.16924 0.16458 2.07947 D40 -0.15025 -0.00352 0.00000 0.19126 0.18665 0.03639 D41 -2.43687 0.00190 0.00000 0.12666 0.12672 -2.31015 D42 1.78117 -0.00669 0.00000 0.14867 0.14879 1.92996 D43 1.09690 0.00116 0.00000 -0.03702 -0.03397 1.06293 D44 -3.09261 0.00385 0.00000 -0.04375 -0.04436 -3.13698 D45 -1.11985 0.00129 0.00000 -0.02189 -0.02103 -1.14089 D46 -0.40794 -0.00332 0.00000 -0.04652 -0.04673 -0.45466 D47 1.56029 -0.00933 0.00000 -0.12364 -0.12623 1.43407 Item Value Threshold Converged? Maximum Force 0.049167 0.000450 NO RMS Force 0.009611 0.000300 NO Maximum Displacement 0.424463 0.001800 NO RMS Displacement 0.097017 0.001200 NO Predicted change in Energy=-1.388852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979728 -0.937990 0.085513 2 6 0 -1.708652 -1.466874 0.018403 3 6 0 -0.558992 -0.629813 -0.113343 4 6 0 -0.770093 0.775896 -0.176893 5 6 0 -2.092420 1.302328 -0.084196 6 6 0 -3.178353 0.462892 0.029392 7 1 0 1.007117 -1.484757 -1.265782 8 1 0 -3.841222 -1.600402 0.181033 9 1 0 -1.571900 -2.547117 0.059958 10 6 0 0.734062 -1.246264 -0.235093 11 6 0 0.293165 1.701565 -0.375124 12 1 0 -2.245182 2.381482 -0.113934 13 1 0 -4.185557 0.871731 0.083386 14 1 0 0.190744 2.681933 0.105064 15 8 0 2.200575 1.199698 1.003936 16 16 0 2.686358 -0.153436 0.633393 17 8 0 3.539987 -0.145966 -0.545110 18 1 0 0.809517 1.728813 -1.335893 19 1 0 0.810192 -2.189939 0.314088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378353 0.000000 3 C 2.448363 1.428197 0.000000 4 C 2.808691 2.439067 1.422891 0.000000 5 C 2.415604 2.797550 2.466864 1.426278 0.000000 6 C 1.416006 2.425725 2.841730 2.437261 1.377246 7 H 4.244983 3.004139 2.124086 3.074851 4.332564 8 H 1.090911 2.142927 3.435366 3.899582 3.399191 9 H 2.138205 1.089657 2.175333 3.426574 3.887152 10 C 3.740329 2.465721 1.437646 2.520913 3.808817 11 C 4.229807 3.768440 2.496001 1.423614 2.436194 12 H 3.405617 3.887830 3.451251 2.181228 1.090318 13 H 2.174653 3.407104 3.930052 3.426707 2.143530 14 H 4.812080 4.563750 3.402567 2.153064 2.674316 15 O 5.678799 4.833625 3.494372 3.224723 4.429940 16 S 5.746323 4.628115 3.364052 3.669779 5.046871 17 O 6.597854 5.441558 4.149959 4.422918 5.833867 18 H 4.846711 4.288089 2.988404 2.178647 3.189023 19 H 3.997889 2.637201 2.119283 3.396254 4.558477 6 7 8 9 10 6 C 0.000000 7 H 4.794681 0.000000 8 H 2.172458 5.060933 0.000000 9 H 3.412005 3.088288 2.461859 0.000000 10 C 4.277635 1.092592 4.607798 2.663970 0.000000 11 C 3.708016 3.384619 5.320287 4.660372 2.983906 12 H 2.138302 5.181892 4.299971 4.977412 4.695862 13 H 1.088359 5.859791 2.497908 4.303518 5.365630 14 H 4.034933 4.461725 5.882254 5.518325 3.980155 15 O 5.515930 3.712447 6.709773 5.400119 3.109434 16 S 5.927859 2.863413 6.701317 4.918466 2.400000 17 O 6.770292 2.954177 7.558103 5.680055 3.029848 18 H 4.401098 3.220403 5.917272 5.089511 3.173096 19 H 4.798652 1.741278 4.690513 2.422091 1.094495 11 12 13 14 15 11 C 0.000000 12 H 2.640779 0.000000 13 H 4.577970 2.466442 0.000000 14 H 1.096445 2.464136 4.735959 0.000000 15 O 2.406635 4.734026 6.460469 2.654131 0.000000 16 S 3.191475 5.595033 6.969698 3.813993 1.484674 17 O 3.739535 6.327882 7.817592 4.431385 2.450383 18 H 1.091072 3.354154 5.263051 1.835123 2.773050 19 H 3.985742 5.515107 5.863835 4.915541 3.728095 16 17 18 19 16 S 0.000000 17 O 1.455200 0.000000 18 H 3.308094 3.405232 0.000000 19 H 2.787347 3.516792 4.251948 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 3.214466 -0.889154 -0.204895 2 6 0 1.967127 -1.463643 -0.086725 3 6 0 0.798831 -0.671047 0.129194 4 6 0 0.965997 0.738919 0.222318 5 6 0 2.263203 1.313440 0.075854 6 6 0 3.368945 0.515756 -0.118674 7 1 0 -0.674249 -1.611053 1.336740 8 1 0 4.091269 -1.518300 -0.364515 9 1 0 1.864476 -2.546468 -0.152352 10 6 0 -0.464610 -1.335268 0.300520 11 6 0 -0.115483 1.621241 0.502650 12 1 0 2.381240 2.396055 0.128815 13 1 0 4.357638 0.960765 -0.213425 14 1 0 -0.071562 2.617269 0.046370 15 8 0 -2.075853 1.090863 -0.788682 16 16 0 -2.495782 -0.287948 -0.432595 17 8 0 -3.285179 -0.342259 0.788679 18 1 0 -0.580531 1.604360 1.489505 19 1 0 -0.538363 -2.265752 -0.271039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3363191 0.5541757 0.4783580 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 328.5620117901 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005314 -0.001977 0.004433 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731545418414E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 1.0022 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 0.008282577 -0.011871028 0.000454144 2 6 -0.015456594 -0.001314451 0.013414374 3 6 0.029702037 -0.007550572 -0.012526808 4 6 0.032126107 0.012943260 -0.006042921 5 6 -0.016517160 -0.000916889 0.014248218 6 6 0.004587705 0.014021708 -0.000591804 7 1 0.014802751 0.015881674 0.006374288 8 1 -0.000931395 0.000622419 -0.001169084 9 1 0.001271785 -0.000055872 -0.000426726 10 6 -0.011710898 -0.004280633 0.004742184 11 6 -0.027962875 0.005771502 -0.005045902 12 1 0.001040387 0.000409989 -0.000524236 13 1 -0.000531514 -0.000964454 -0.001066876 14 1 0.006961715 -0.003258966 0.001010221 15 8 -0.026903908 -0.008093791 -0.011075764 16 16 -0.019052642 0.006750902 -0.020543369 17 8 -0.003337192 -0.010600134 0.004289014 18 1 0.019291821 -0.011876409 0.014578880 19 1 0.004337295 0.004381745 -0.000097834 ------------------------------------------------------------------- Cartesian Forces: Max 0.032126107 RMS 0.011776121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032927755 RMS 0.007400051 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00604 0.00001 0.00560 0.00958 0.01085 Eigenvalues --- 0.01162 0.01179 0.01581 0.01713 0.01883 Eigenvalues --- 0.02312 0.02576 0.02803 0.02844 0.02954 Eigenvalues --- 0.03031 0.03124 0.04927 0.05669 0.06351 Eigenvalues --- 0.06552 0.08928 0.09532 0.10389 0.10919 Eigenvalues --- 0.10997 0.11095 0.13159 0.14936 0.15320 Eigenvalues --- 0.15738 0.22386 0.23665 0.23928 0.24649 Eigenvalues --- 0.26270 0.26385 0.27164 0.27910 0.28080 Eigenvalues --- 0.32802 0.34665 0.37152 0.47189 0.49246 Eigenvalues --- 0.52359 0.52626 0.53347 0.684481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D20 D19 D18 D40 1 0.35128 0.31187 0.25330 0.25119 -0.22979 D30 D42 D32 D22 D21 1 -0.22543 -0.22060 -0.21394 0.21388 0.21177 RFO step: Lambda0=2.377168507D-02 Lambda=-3.37379975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.12180457 RMS(Int)= 0.01358736 Iteration 2 RMS(Cart)= 0.01537755 RMS(Int)= 0.00256885 Iteration 3 RMS(Cart)= 0.00026967 RMS(Int)= 0.00255758 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00255758 Iteration 1 RMS(Cart)= 0.00022316 RMS(Int)= 0.00005725 Iteration 2 RMS(Cart)= 0.00002311 RMS(Int)= 0.00005983 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00006037 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60471 -0.00629 0.00000 -0.01369 -0.01331 2.59140 R2 2.67586 0.00909 0.00000 0.01486 0.01573 2.69159 R3 2.06152 0.00026 0.00000 0.00031 0.00031 2.06183 R4 2.69890 0.00999 0.00000 0.02072 0.02024 2.71914 R5 2.05915 0.00020 0.00000 0.00122 0.00122 2.06038 R6 2.68887 0.00994 0.00000 0.01164 0.00995 2.69883 R7 2.71676 -0.01778 0.00000 -0.03128 -0.03285 2.68391 R8 2.69528 0.01129 0.00000 0.02206 0.02172 2.71700 R9 2.69024 -0.02192 0.00000 -0.02072 -0.02009 2.67015 R10 2.60262 -0.00702 0.00000 -0.01345 -0.01295 2.58966 R11 2.06040 0.00027 0.00000 0.00052 0.00052 2.06092 R12 2.05670 0.00008 0.00000 -0.00027 -0.00027 2.05643 R13 2.06470 -0.00578 0.00000 -0.02092 -0.02092 2.04378 R14 4.53534 -0.03293 0.00000 0.00000 0.00000 4.53534 R15 2.06830 -0.00353 0.00000 -0.00697 -0.00697 2.06132 R16 2.07198 -0.00312 0.00000 -0.01272 -0.01272 2.05926 R17 4.54788 -0.02691 0.00000 0.00000 0.00000 4.54788 R18 2.06183 -0.00400 0.00000 -0.01264 -0.01264 2.04919 R19 2.80563 -0.00749 0.00000 -0.03638 -0.03557 2.77005 R20 2.74993 -0.00549 0.00000 -0.01483 -0.01483 2.73510 A1 2.10254 0.00157 0.00000 -0.00053 -0.00049 2.10204 A2 2.09383 0.00030 0.00000 0.00628 0.00626 2.10009 A3 2.08682 -0.00187 0.00000 -0.00576 -0.00577 2.08104 A4 2.11990 0.00143 0.00000 0.00947 0.00810 2.12800 A5 2.08779 0.00061 0.00000 0.00473 0.00537 2.09316 A6 2.07548 -0.00205 0.00000 -0.01427 -0.01362 2.06185 A7 2.05298 -0.00306 0.00000 -0.01017 -0.00871 2.04426 A8 2.07203 -0.00021 0.00000 -0.01394 -0.00855 2.06349 A9 2.15708 0.00340 0.00000 0.02487 0.01789 2.17497 A10 2.09357 -0.00191 0.00000 -0.00448 -0.00424 2.08933 A11 2.13860 0.00211 0.00000 0.02975 0.02506 2.16366 A12 2.05047 -0.00013 0.00000 -0.02624 -0.02219 2.02828 A13 2.10762 0.00083 0.00000 0.00586 0.00483 2.11245 A14 2.08684 -0.00159 0.00000 -0.00953 -0.00904 2.07779 A15 2.08868 0.00075 0.00000 0.00357 0.00407 2.09275 A16 2.08939 0.00110 0.00000 -0.00094 -0.00076 2.08863 A17 2.09380 -0.00160 0.00000 -0.00504 -0.00513 2.08867 A18 2.09997 0.00050 0.00000 0.00596 0.00587 2.10584 A19 1.98042 0.01308 0.00000 0.07545 0.07757 2.05799 A20 2.10105 -0.00527 0.00000 0.05066 0.04239 2.14343 A21 1.97118 0.00346 0.00000 0.00289 0.00428 1.97546 A22 1.81055 -0.01278 0.00000 -0.13315 -0.13059 1.67997 A23 1.84185 0.00254 0.00000 0.03148 0.02567 1.86752 A24 1.72586 -0.00283 0.00000 -0.04710 -0.04363 1.68223 A25 2.03828 0.00480 0.00000 0.02698 0.02170 2.05997 A26 1.95687 -0.00872 0.00000 0.02734 0.02519 1.98206 A27 2.08554 0.01003 0.00000 0.04439 0.03773 2.12327 A28 1.58033 -0.00248 0.00000 -0.08351 -0.08083 1.49951 A29 1.99054 -0.00085 0.00000 0.05744 0.04535 2.03589 A30 1.70592 -0.01263 0.00000 -0.15865 -0.15576 1.55016 A31 1.88217 0.00548 0.00000 0.00540 0.00290 1.88508 A32 1.81229 -0.00015 0.00000 -0.00524 -0.01201 1.80028 A33 1.75835 -0.00458 0.00000 -0.03163 -0.03112 1.72723 A34 1.97076 0.00910 0.00000 0.07320 0.07444 2.04520 D1 -0.00375 -0.00166 0.00000 -0.01951 -0.01959 -0.02333 D2 -3.13851 -0.00070 0.00000 -0.00632 -0.00612 3.13856 D3 3.13622 -0.00160 0.00000 -0.02042 -0.02056 3.11566 D4 0.00145 -0.00064 0.00000 -0.00723 -0.00709 -0.00564 D5 -0.00749 0.00003 0.00000 0.00335 0.00322 -0.00427 D6 -3.14128 -0.00001 0.00000 0.00592 0.00594 -3.13534 D7 3.13573 -0.00003 0.00000 0.00425 0.00417 3.13990 D8 0.00194 -0.00007 0.00000 0.00681 0.00689 0.00883 D9 -0.00278 0.00158 0.00000 0.00877 0.00895 0.00617 D10 -3.09599 -0.00165 0.00000 -0.00868 -0.00825 -3.10424 D11 3.13203 0.00064 0.00000 -0.00425 -0.00421 3.12782 D12 0.03881 -0.00259 0.00000 -0.02170 -0.02141 0.01741 D13 0.02011 -0.00006 0.00000 0.01717 0.01688 0.03699 D14 -3.08526 -0.00220 0.00000 0.05006 0.04958 -3.03568 D15 3.11077 0.00323 0.00000 0.03431 0.03443 -3.13798 D16 0.00540 0.00108 0.00000 0.06721 0.06713 0.07253 D17 1.53211 0.01451 0.00000 -0.14257 -0.14122 1.39089 D18 -2.59235 0.00385 0.00000 -0.21779 -0.21905 -2.81141 D19 -0.56313 -0.00110 0.00000 -0.24205 -0.24396 -0.80709 D20 -1.55803 0.01127 0.00000 -0.16001 -0.15895 -1.71698 D21 0.60069 0.00061 0.00000 -0.23523 -0.23679 0.36391 D22 2.62991 -0.00434 0.00000 -0.25949 -0.26169 2.36822 D23 -0.03186 -0.00155 0.00000 -0.03361 -0.03353 -0.06539 D24 3.12071 -0.00032 0.00000 -0.02309 -0.02328 3.09743 D25 3.07532 0.00053 0.00000 -0.06374 -0.06281 3.01250 D26 -0.05530 0.00176 0.00000 -0.05323 -0.05256 -0.10786 D27 -2.57567 0.00576 0.00000 0.15879 0.16101 -2.41466 D28 -0.78642 -0.00007 0.00000 0.08622 0.08720 -0.69922 D29 1.19259 -0.01698 0.00000 -0.07401 -0.07613 1.11646 D30 0.60129 0.00370 0.00000 0.19053 0.19236 0.79365 D31 2.39055 -0.00212 0.00000 0.11795 0.11854 2.50909 D32 -1.91363 -0.01904 0.00000 -0.04228 -0.04479 -1.95842 D33 0.02520 0.00157 0.00000 0.02312 0.02325 0.04845 D34 -3.12422 0.00160 0.00000 0.02049 0.02045 -3.10378 D35 -3.12738 0.00032 0.00000 0.01251 0.01283 -3.11455 D36 0.00638 0.00036 0.00000 0.00989 0.01003 0.01641 D37 -0.15825 0.00080 0.00000 0.24282 0.24303 0.08478 D38 -2.20132 -0.00730 0.00000 0.17705 0.17809 -2.02323 D39 2.07947 0.00296 0.00000 0.26209 0.25895 2.33842 D40 0.03639 -0.00514 0.00000 0.19632 0.19402 0.23041 D41 -2.31015 0.00162 0.00000 0.24798 0.24952 -2.06062 D42 1.92996 -0.00649 0.00000 0.18221 0.18459 2.11455 D43 1.06293 0.00184 0.00000 -0.03180 -0.03153 1.03140 D44 -3.13698 0.00390 0.00000 -0.03481 -0.04016 3.10605 D45 -1.14089 0.00175 0.00000 -0.00096 0.00268 -1.13821 D46 -0.45466 -0.00432 0.00000 -0.09500 -0.09182 -0.54648 D47 1.43407 -0.00607 0.00000 -0.10517 -0.10526 1.32881 Item Value Threshold Converged? Maximum Force 0.021157 0.000450 NO RMS Force 0.006117 0.000300 NO Maximum Displacement 0.605914 0.001800 NO RMS Displacement 0.132542 0.001200 NO Predicted change in Energy=-4.288860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991450 -0.946646 -0.005000 2 6 0 -1.723394 -1.468649 -0.010757 3 6 0 -0.555668 -0.630228 -0.073345 4 6 0 -0.769134 0.781049 -0.121995 5 6 0 -2.107913 1.301749 -0.060924 6 6 0 -3.191505 0.463283 -0.033062 7 1 0 1.056150 -1.644358 -1.072651 8 1 0 -3.859207 -1.607615 0.018706 9 1 0 -1.579807 -2.549179 0.013752 10 6 0 0.718575 -1.255629 -0.121534 11 6 0 0.261430 1.729409 -0.309251 12 1 0 -2.256197 2.382206 -0.056907 13 1 0 -4.203136 0.864160 -0.022213 14 1 0 0.235502 2.638913 0.290417 15 8 0 2.282079 1.203363 0.887471 16 16 0 2.752725 -0.106704 0.428198 17 8 0 3.398964 -0.160700 -0.865745 18 1 0 0.840456 1.767199 -1.225323 19 1 0 0.831146 -2.057849 0.608962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371308 0.000000 3 C 2.457199 1.438906 0.000000 4 C 2.817323 2.446247 1.428158 0.000000 5 C 2.416412 2.797406 2.478337 1.437773 0.000000 6 C 1.424328 2.426563 2.853949 2.444743 1.370392 7 H 4.243790 2.980665 2.150589 3.180881 4.440095 8 H 1.091074 2.140531 3.446320 3.908204 3.396729 9 H 2.135696 1.090304 2.176883 3.430165 3.887689 10 C 3.724693 2.453745 1.420263 2.522169 3.812204 11 C 4.223159 3.775739 2.508224 1.412981 2.420403 12 H 3.409479 3.887813 3.459310 2.186161 1.090592 13 H 2.178875 3.404592 3.942059 3.436457 2.140780 14 H 4.832880 4.560707 3.383128 2.151985 2.720854 15 O 5.764474 4.897987 3.512554 3.241492 4.492346 16 S 5.821401 4.699279 3.386900 3.673460 5.084171 17 O 6.495844 5.355398 4.060477 4.337406 5.754320 18 H 4.851561 4.303395 3.003976 2.186459 3.203958 19 H 4.027898 2.693861 2.104020 3.339841 4.513726 6 7 8 9 10 6 C 0.000000 7 H 4.854428 0.000000 8 H 2.176493 5.035191 0.000000 9 H 3.416824 2.991194 2.466218 0.000000 10 C 4.272144 1.081523 4.593435 2.640859 0.000000 11 C 3.688105 3.549178 5.312526 4.669133 3.025669 12 H 2.134862 5.311930 4.300468 4.978057 4.699712 13 H 1.088217 5.920825 2.495924 4.305117 5.359721 14 H 4.072147 4.569227 5.905376 5.503471 3.945950 15 O 5.599574 3.668037 6.809680 5.455192 3.083712 16 S 5.989284 2.737754 6.792500 4.990820 2.400000 17 O 6.672106 2.780796 7.453647 5.591646 2.989516 18 H 4.402090 3.421777 5.918091 5.101382 3.220357 19 H 4.790619 1.746261 4.748739 2.531477 1.090804 11 12 13 14 15 11 C 0.000000 12 H 2.613096 0.000000 13 H 4.556687 2.469056 0.000000 14 H 1.089712 2.528853 4.790510 0.000000 15 O 2.406635 4.783040 6.557484 2.570167 0.000000 16 S 3.181461 5.614205 7.037716 3.727440 1.465850 17 O 3.704904 6.253114 7.717111 4.379730 2.486336 18 H 1.084383 3.366406 5.263152 1.850222 2.619177 19 H 3.938403 5.448776 5.854956 4.745086 3.580263 16 17 18 19 16 S 0.000000 17 O 1.447353 0.000000 18 H 3.146811 3.223671 0.000000 19 H 2.744469 3.516764 4.242132 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 3.238080 -0.885109 -0.107673 2 6 0 1.992447 -1.458503 -0.097577 3 6 0 0.794161 -0.672820 0.033822 4 6 0 0.952277 0.742056 0.146780 5 6 0 2.267187 1.319727 0.079714 6 6 0 3.382326 0.528864 -0.015021 7 1 0 -0.749702 -1.799383 1.019913 8 1 0 4.130645 -1.507910 -0.184413 9 1 0 1.891542 -2.541587 -0.171811 10 6 0 -0.452435 -1.351706 0.081346 11 6 0 -0.110193 1.637091 0.404822 12 1 0 2.372053 2.404305 0.125350 13 1 0 4.376529 0.971073 -0.030087 14 1 0 -0.136000 2.574738 -0.149817 15 8 0 -2.138263 1.086661 -0.768144 16 16 0 -2.544278 -0.262271 -0.362866 17 8 0 -3.154432 -0.405110 0.941794 18 1 0 -0.666570 1.606832 1.335099 19 1 0 -0.551586 -2.121735 -0.684864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3443378 0.5535056 0.4763611 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 328.8645564243 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006724 -0.002816 -0.002397 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.698650396554E-01 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0021 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 0.003690399 -0.004899382 0.000391831 2 6 -0.007164241 0.000128673 0.012603359 3 6 0.012991441 -0.000927349 -0.014565944 4 6 0.017554756 0.008957529 -0.009533166 5 6 -0.007361951 -0.001072431 0.012731421 6 6 0.002390595 0.006205533 0.001032042 7 1 0.010269880 0.014172381 -0.000135842 8 1 -0.000705425 0.000692401 -0.001109192 9 1 0.001208936 0.000066760 -0.000273746 10 6 0.005973109 -0.003219215 0.009705843 11 6 -0.011101450 -0.000402549 0.003780637 12 1 0.001071341 0.000262447 -0.000696859 13 1 -0.000401198 -0.000921907 -0.000934169 14 1 0.002252937 0.001819928 -0.002769213 15 8 -0.025911808 0.002531714 -0.007245040 16 16 -0.019946139 -0.007411925 -0.011992913 17 8 -0.000613429 -0.005899762 0.001463102 18 1 0.014543813 -0.009682712 0.009553561 19 1 0.001258437 -0.000400134 -0.002005713 ------------------------------------------------------------------- Cartesian Forces: Max 0.025911808 RMS 0.008106783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029866275 RMS 0.005376102 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00733 0.00046 0.00557 0.00991 0.01154 Eigenvalues --- 0.01161 0.01224 0.01565 0.01717 0.01892 Eigenvalues --- 0.02313 0.02576 0.02802 0.02851 0.02927 Eigenvalues --- 0.03022 0.03076 0.04978 0.05580 0.06155 Eigenvalues --- 0.06505 0.08724 0.09512 0.10269 0.10919 Eigenvalues --- 0.10990 0.11090 0.12954 0.14900 0.15316 Eigenvalues --- 0.15730 0.22361 0.23662 0.23925 0.24649 Eigenvalues --- 0.26268 0.26384 0.27161 0.27905 0.28080 Eigenvalues --- 0.32775 0.34558 0.37162 0.47183 0.49228 Eigenvalues --- 0.52345 0.52614 0.53331 0.684421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D20 D40 D19 D42 1 0.37171 0.33546 -0.23475 0.23277 -0.23145 D18 D30 D38 D31 D22 1 0.23039 -0.22066 -0.21102 -0.20453 0.19652 RFO step: Lambda0=1.962566204D-02 Lambda=-1.76343528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.10737942 RMS(Int)= 0.00931843 Iteration 2 RMS(Cart)= 0.01066003 RMS(Int)= 0.00280341 Iteration 3 RMS(Cart)= 0.00011258 RMS(Int)= 0.00280095 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00280095 Iteration 1 RMS(Cart)= 0.00037578 RMS(Int)= 0.00008716 Iteration 2 RMS(Cart)= 0.00003384 RMS(Int)= 0.00009071 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00009139 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00009146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59140 -0.00261 0.00000 0.00986 0.01015 2.60154 R2 2.69159 0.00318 0.00000 -0.00710 -0.00655 2.68504 R3 2.06183 0.00012 0.00000 0.00096 0.00096 2.06279 R4 2.71914 0.00393 0.00000 -0.00582 -0.00611 2.71303 R5 2.06038 0.00009 0.00000 0.00106 0.00106 2.06143 R6 2.69883 0.00536 0.00000 -0.00657 -0.00909 2.68974 R7 2.68391 -0.00562 0.00000 0.03298 0.03099 2.71489 R8 2.71700 0.00443 0.00000 -0.00273 -0.00291 2.71408 R9 2.67015 -0.01452 0.00000 0.00417 0.00347 2.67361 R10 2.58966 -0.00337 0.00000 0.00778 0.00804 2.59771 R11 2.06092 0.00011 0.00000 0.00058 0.00058 2.06150 R12 2.05643 0.00002 0.00000 -0.00037 -0.00037 2.05606 R13 2.04378 -0.00177 0.00000 -0.00382 -0.00382 2.03996 R14 4.53534 -0.02987 0.00000 0.00000 0.00000 4.53534 R15 2.06132 -0.00092 0.00000 -0.00506 -0.00506 2.05626 R16 2.05926 -0.00006 0.00000 -0.00280 -0.00280 2.05645 R17 4.54788 -0.02375 0.00000 0.00000 0.00000 4.54788 R18 2.04919 -0.00064 0.00000 0.00762 0.00762 2.05680 R19 2.77005 0.00205 0.00000 0.03512 0.03576 2.80581 R20 2.73510 -0.00136 0.00000 0.00601 0.00601 2.74111 A1 2.10204 0.00070 0.00000 -0.00092 -0.00099 2.10106 A2 2.10009 0.00067 0.00000 0.00017 0.00020 2.10029 A3 2.08104 -0.00137 0.00000 0.00076 0.00079 2.08183 A4 2.12800 0.00097 0.00000 0.00452 0.00349 2.13148 A5 2.09316 0.00078 0.00000 0.00133 0.00181 2.09497 A6 2.06185 -0.00176 0.00000 -0.00591 -0.00539 2.05647 A7 2.04426 -0.00188 0.00000 -0.00654 -0.00541 2.03886 A8 2.06349 -0.00066 0.00000 -0.01399 -0.00986 2.05363 A9 2.17497 0.00263 0.00000 0.02161 0.01572 2.19069 A10 2.08933 -0.00092 0.00000 0.00661 0.00667 2.09601 A11 2.16366 0.00059 0.00000 0.00896 0.00549 2.16916 A12 2.02828 0.00047 0.00000 -0.01624 -0.01275 2.01553 A13 2.11245 0.00067 0.00000 -0.00162 -0.00224 2.11021 A14 2.07779 -0.00151 0.00000 0.00064 0.00092 2.07871 A15 2.09275 0.00083 0.00000 0.00082 0.00116 2.09391 A16 2.08863 0.00040 0.00000 -0.00405 -0.00414 2.08449 A17 2.08867 -0.00121 0.00000 0.00270 0.00273 2.09139 A18 2.10584 0.00082 0.00000 0.00131 0.00135 2.10719 A19 2.05799 0.00735 0.00000 -0.00242 0.00156 2.05955 A20 2.14343 -0.00379 0.00000 0.08426 0.07858 2.22201 A21 1.97546 0.00163 0.00000 -0.01840 -0.01892 1.95654 A22 1.67997 -0.00816 0.00000 -0.06030 -0.06146 1.61850 A23 1.86752 0.00141 0.00000 0.01795 0.01675 1.88427 A24 1.68223 -0.00021 0.00000 -0.02883 -0.02339 1.65885 A25 2.05997 0.00246 0.00000 0.03789 0.03267 2.09264 A26 1.98206 -0.00496 0.00000 -0.01854 -0.02347 1.95859 A27 2.12327 0.00427 0.00000 -0.00055 -0.00785 2.11542 A28 1.49951 0.00012 0.00000 0.00975 0.01135 1.51085 A29 2.03589 -0.00197 0.00000 0.03248 0.02608 2.06197 A30 1.55016 -0.00815 0.00000 -0.16452 -0.16380 1.38637 A31 1.88508 0.00338 0.00000 0.13022 0.13022 2.01530 A32 1.80028 -0.00011 0.00000 -0.13845 -0.14090 1.65938 A33 1.72723 -0.00205 0.00000 -0.03737 -0.04060 1.68663 A34 2.04520 0.00418 0.00000 -0.02022 -0.03195 2.01325 D1 -0.02333 -0.00148 0.00000 -0.01867 -0.01884 -0.04217 D2 3.13856 -0.00069 0.00000 -0.01502 -0.01406 3.12450 D3 3.11566 -0.00139 0.00000 -0.01440 -0.01504 3.10062 D4 -0.00564 -0.00060 0.00000 -0.01076 -0.01026 -0.01590 D5 -0.00427 0.00012 0.00000 0.00897 0.00808 0.00381 D6 -3.13534 0.00003 0.00000 0.01380 0.01364 -3.12170 D7 3.13990 0.00003 0.00000 0.00475 0.00432 -3.13897 D8 0.00883 -0.00006 0.00000 0.00959 0.00988 0.01871 D9 0.00617 0.00146 0.00000 -0.00119 0.00046 0.00663 D10 -3.10424 -0.00169 0.00000 -0.03804 -0.03601 -3.14026 D11 3.12782 0.00071 0.00000 -0.00469 -0.00414 3.12368 D12 0.01741 -0.00245 0.00000 -0.04154 -0.04061 -0.02321 D13 0.03699 -0.00024 0.00000 0.03008 0.02808 0.06507 D14 -3.03568 -0.00291 0.00000 0.04303 0.03846 -2.99721 D15 -3.13798 0.00306 0.00000 0.06879 0.06723 -3.07076 D16 0.07253 0.00039 0.00000 0.08173 0.07761 0.15014 D17 1.39089 0.01247 0.00000 -0.15145 -0.15374 1.23715 D18 -2.81141 0.00389 0.00000 -0.16490 -0.17091 -2.98231 D19 -0.80709 0.00215 0.00000 -0.15759 -0.16123 -0.96832 D20 -1.71698 0.00915 0.00000 -0.19069 -0.19327 -1.91025 D21 0.36391 0.00058 0.00000 -0.20414 -0.21044 0.15347 D22 2.36822 -0.00117 0.00000 -0.19682 -0.20076 2.16746 D23 -0.06539 -0.00109 0.00000 -0.04054 -0.03948 -0.10487 D24 3.09743 -0.00028 0.00000 -0.03217 -0.03225 3.06518 D25 3.01250 0.00139 0.00000 -0.05161 -0.04835 2.96415 D26 -0.10786 0.00220 0.00000 -0.04324 -0.04113 -0.14899 D27 -2.41466 0.00089 0.00000 0.08334 0.08560 -2.32907 D28 -0.69922 -0.00066 0.00000 0.10398 0.10188 -0.59734 D29 1.11646 -0.01254 0.00000 -0.12745 -0.12717 0.98928 D30 0.79365 -0.00164 0.00000 0.09509 0.09488 0.88853 D31 2.50909 -0.00320 0.00000 0.11572 0.11117 2.62026 D32 -1.95842 -0.01507 0.00000 -0.11571 -0.11789 -2.07631 D33 0.04845 0.00117 0.00000 0.02031 0.02053 0.06897 D34 -3.10378 0.00125 0.00000 0.01543 0.01492 -3.08885 D35 -3.11455 0.00033 0.00000 0.01187 0.01323 -3.10132 D36 0.01641 0.00041 0.00000 0.00699 0.00763 0.02404 D37 0.08478 -0.00026 0.00000 0.16215 0.16109 0.24587 D38 -2.02323 -0.00397 0.00000 0.24227 0.23928 -1.78395 D39 2.33842 -0.00028 0.00000 0.15945 0.15646 2.49488 D40 0.23041 -0.00399 0.00000 0.23957 0.23465 0.46506 D41 -2.06062 -0.00013 0.00000 0.16411 0.16266 -1.89796 D42 2.11455 -0.00384 0.00000 0.24423 0.24085 2.35540 D43 1.03140 0.00170 0.00000 -0.03426 -0.02849 1.00291 D44 3.10605 0.00368 0.00000 0.00905 0.00857 3.11463 D45 -1.13821 0.00244 0.00000 0.05596 0.05466 -1.08354 D46 -0.54648 -0.00322 0.00000 -0.05684 -0.05992 -0.60640 D47 1.32881 -0.00404 0.00000 -0.19441 -0.19311 1.13570 Item Value Threshold Converged? Maximum Force 0.014823 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.438742 0.001800 NO RMS Displacement 0.108586 0.001200 NO Predicted change in Energy= 2.198426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989625 -0.949435 -0.083411 2 6 0 -1.708848 -1.453046 -0.048360 3 6 0 -0.553192 -0.601222 -0.052056 4 6 0 -0.789800 0.801922 -0.085525 5 6 0 -2.133210 1.307129 -0.032843 6 6 0 -3.210430 0.454127 -0.073363 7 1 0 1.071891 -1.754715 -0.897172 8 1 0 -3.846750 -1.624478 -0.118110 9 1 0 -1.546351 -2.531708 -0.040161 10 6 0 0.738434 -1.229182 -0.015164 11 6 0 0.220520 1.776505 -0.261989 12 1 0 -2.293187 2.385250 0.013219 13 1 0 -4.226872 0.842139 -0.082534 14 1 0 0.250052 2.650633 0.385520 15 8 0 2.299717 1.127542 0.761573 16 16 0 2.866178 -0.162811 0.293959 17 8 0 3.273280 -0.194323 -1.097918 18 1 0 0.874515 1.759658 -1.131845 19 1 0 0.843295 -1.900209 0.834980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376678 0.000000 3 C 2.461389 1.435673 0.000000 4 C 2.811847 2.435346 1.423347 0.000000 5 C 2.414142 2.792649 2.477625 1.436230 0.000000 6 C 1.420860 2.427485 2.859218 2.445518 1.374648 7 H 4.219786 2.923011 2.164639 3.265128 4.516041 8 H 1.091582 2.145898 3.449483 3.903001 3.396735 9 H 2.142078 1.090864 2.171009 3.418701 3.883442 10 C 3.739162 2.457723 1.436660 2.542800 3.831386 11 C 4.215172 3.768036 2.509241 1.414815 2.410989 12 H 3.408003 3.883008 3.457001 2.185600 1.090898 13 H 2.177273 3.407269 3.947169 3.437308 2.145252 14 H 4.865788 4.567901 3.378053 2.172766 2.767665 15 O 5.744995 4.835702 3.433614 3.220050 4.507126 16 S 5.920440 4.765790 3.464682 3.800118 5.221245 17 O 6.389318 5.244764 3.987641 4.304191 5.711293 18 H 4.834250 4.262531 2.962777 2.186776 3.234037 19 H 4.054465 2.737459 2.103420 3.288745 4.460909 6 7 8 9 10 6 C 0.000000 7 H 4.888345 0.000000 8 H 2.174283 4.981659 0.000000 9 H 3.418402 2.862407 2.474061 0.000000 10 C 4.293069 1.079499 4.603343 2.630102 0.000000 11 C 3.681804 3.687521 5.303780 4.661732 3.059953 12 H 2.139641 5.412197 4.302176 4.973639 4.717589 13 H 1.088022 5.956860 2.495989 4.309273 5.380443 14 H 4.124336 4.661310 5.942559 5.501357 3.930907 15 O 5.613584 3.544911 6.791650 5.368903 2.931735 16 S 6.118881 2.678137 6.882563 5.019334 2.400000 17 O 6.596112 2.705778 7.328041 5.459949 2.944271 18 H 4.417190 3.527725 5.896641 5.046601 3.193533 19 H 4.775005 1.753219 4.793843 2.622036 1.088126 11 12 13 14 15 11 C 0.000000 12 H 2.600968 0.000000 13 H 4.548026 2.475782 0.000000 14 H 1.088228 2.584009 4.851039 0.000000 15 O 2.406635 4.820439 6.587134 2.581153 0.000000 16 S 3.327090 5.761118 7.173774 3.842911 1.484773 17 O 3.728576 6.234932 7.639210 4.408432 2.480495 18 H 1.088413 3.425913 5.288388 1.867134 2.452713 19 H 3.887084 5.373823 5.836857 4.611303 3.360629 16 17 18 19 16 S 0.000000 17 O 1.450533 0.000000 18 H 3.113763 3.094069 0.000000 19 H 2.720903 3.542734 4.154997 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 3.228735 -0.934693 -0.023210 2 6 0 1.959897 -1.465992 -0.078075 3 6 0 0.784652 -0.643332 -0.021625 4 6 0 0.988545 0.761191 0.086360 5 6 0 2.319342 1.300307 0.053347 6 6 0 3.416514 0.472220 0.041435 7 1 0 -0.806962 -1.879066 0.769190 8 1 0 4.101667 -1.590052 -0.030034 9 1 0 1.822667 -2.546199 -0.143696 10 6 0 -0.492132 -1.298922 -0.084995 11 6 0 -0.043068 1.700531 0.321127 12 1 0 2.453684 2.382842 0.064772 13 1 0 4.423624 0.883232 0.065728 14 1 0 -0.097635 2.607377 -0.277950 15 8 0 -2.113644 1.058488 -0.724046 16 16 0 -2.646405 -0.268323 -0.323685 17 8 0 -3.042843 -0.384571 1.066772 18 1 0 -0.690346 1.621221 1.192553 19 1 0 -0.587226 -1.925399 -0.969587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3434946 0.5476567 0.4725921 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 328.8727292043 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002503 -0.003077 0.005292 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746523730174E-01 A.U. after 20 cycles NFock= 19 Conv=0.48D-08 -V/T= 1.0022 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 0.005684337 -0.004960296 0.000308916 2 6 -0.008322287 0.000820063 0.008957110 3 6 0.018206713 -0.006187688 -0.011655843 4 6 0.011850977 0.014004970 -0.008898114 5 6 -0.007659216 -0.002931121 0.009321934 6 6 0.003791814 0.006405806 0.001837548 7 1 0.005531398 0.010551321 -0.002336557 8 1 -0.000259825 0.000580373 -0.000718922 9 1 0.000627373 0.000195673 -0.000119826 10 6 0.009765241 0.001252476 0.009563260 11 6 0.006749467 -0.012710770 0.008607456 12 1 0.000775034 -0.000041565 -0.000833028 13 1 -0.000160620 -0.000692353 -0.000641738 14 1 -0.000889323 0.002941094 -0.004519095 15 8 -0.016892535 0.000673316 -0.004419613 16 16 -0.041565971 0.002269430 -0.010625692 17 8 0.003951272 -0.005584337 0.001280022 18 1 0.008347931 -0.005251841 0.006786569 19 1 0.000468221 -0.001334552 -0.001894388 ------------------------------------------------------------------- Cartesian Forces: Max 0.041565971 RMS 0.008726258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032608485 RMS 0.005502676 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00951 -0.00112 0.00493 0.00974 0.01070 Eigenvalues --- 0.01159 0.01206 0.01710 0.01817 0.02308 Eigenvalues --- 0.02575 0.02654 0.02720 0.02784 0.02886 Eigenvalues --- 0.03031 0.03546 0.04953 0.05428 0.05967 Eigenvalues --- 0.06468 0.08335 0.09435 0.10101 0.10918 Eigenvalues --- 0.10982 0.11085 0.12671 0.14873 0.15316 Eigenvalues --- 0.15720 0.22416 0.23654 0.23922 0.24638 Eigenvalues --- 0.26269 0.26385 0.27170 0.27901 0.28078 Eigenvalues --- 0.32728 0.34495 0.37064 0.47124 0.49157 Eigenvalues --- 0.52322 0.52595 0.53306 0.684361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D41 D37 D20 D17 D39 1 0.30923 0.30408 -0.29858 -0.29829 0.29399 D21 D18 D22 D19 D42 1 -0.27246 -0.27218 -0.26734 -0.26705 0.23848 RFO step: Lambda0=5.161954586D-03 Lambda=-2.62476737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.06939772 RMS(Int)= 0.00420159 Iteration 2 RMS(Cart)= 0.00504362 RMS(Int)= 0.00180672 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00180669 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180669 Iteration 1 RMS(Cart)= 0.00015590 RMS(Int)= 0.00003597 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00003740 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00003767 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60154 -0.00522 0.00000 -0.02656 -0.02644 2.57510 R2 2.68504 0.00280 0.00000 0.02405 0.02436 2.70940 R3 2.06279 -0.00013 0.00000 -0.00002 -0.00002 2.06277 R4 2.71303 0.00257 0.00000 0.02455 0.02441 2.73744 R5 2.06143 -0.00010 0.00000 0.00085 0.00085 2.06228 R6 2.68974 0.00709 0.00000 0.03004 0.02995 2.71969 R7 2.71489 -0.01324 0.00000 -0.05990 -0.05952 2.65537 R8 2.71408 0.00297 0.00000 0.02902 0.02885 2.74293 R9 2.67361 -0.01180 0.00000 -0.06922 -0.06904 2.60458 R10 2.59771 -0.00506 0.00000 -0.02737 -0.02717 2.57053 R11 2.06150 -0.00019 0.00000 0.00111 0.00111 2.06261 R12 2.05606 -0.00009 0.00000 0.00045 0.00045 2.05652 R13 2.03996 -0.00152 0.00000 -0.00477 -0.00477 2.03518 R14 4.53534 -0.03261 0.00000 0.00000 0.00000 4.53534 R15 2.05626 -0.00061 0.00000 0.00109 0.00109 2.05735 R16 2.05645 -0.00035 0.00000 0.00099 0.00099 2.05745 R17 4.54788 -0.02666 0.00000 0.00000 0.00000 4.54788 R18 2.05680 -0.00033 0.00000 0.00142 0.00142 2.05823 R19 2.80581 -0.00770 0.00000 -0.04446 -0.04353 2.76229 R20 2.74111 0.00000 0.00000 -0.00638 -0.00638 2.73473 A1 2.10106 0.00102 0.00000 0.00034 0.00035 2.10141 A2 2.10029 0.00013 0.00000 0.00993 0.00993 2.11022 A3 2.08183 -0.00116 0.00000 -0.01028 -0.01028 2.07155 A4 2.13148 0.00049 0.00000 0.00579 0.00541 2.13689 A5 2.09497 0.00043 0.00000 0.00779 0.00798 2.10295 A6 2.05647 -0.00093 0.00000 -0.01375 -0.01358 2.04289 A7 2.03886 -0.00119 0.00000 -0.00189 -0.00180 2.03706 A8 2.05363 -0.00024 0.00000 -0.00118 -0.00031 2.05332 A9 2.19069 0.00142 0.00000 0.00285 0.00103 2.19172 A10 2.09601 -0.00200 0.00000 -0.02043 -0.01988 2.07612 A11 2.16916 0.00052 0.00000 0.01135 0.00846 2.17761 A12 2.01553 0.00161 0.00000 0.01152 0.01320 2.02874 A13 2.11021 0.00069 0.00000 0.01256 0.01200 2.12221 A14 2.07871 -0.00116 0.00000 -0.01987 -0.01957 2.05914 A15 2.09391 0.00046 0.00000 0.00717 0.00740 2.10132 A16 2.08449 0.00095 0.00000 0.00219 0.00227 2.08677 A17 2.09139 -0.00122 0.00000 -0.01209 -0.01213 2.07926 A18 2.10719 0.00027 0.00000 0.00994 0.00990 2.11709 A19 2.05955 0.00412 0.00000 0.04990 0.04448 2.10404 A20 2.22201 -0.00708 0.00000 -0.07952 -0.08058 2.14143 A21 1.95654 0.00248 0.00000 0.01764 0.01922 1.97577 A22 1.61850 -0.00270 0.00000 -0.04824 -0.04518 1.57332 A23 1.88427 0.00100 0.00000 0.01787 0.01675 1.90102 A24 1.65885 0.00165 0.00000 0.03998 0.03871 1.69755 A25 2.09264 0.00101 0.00000 0.01116 0.01222 2.10487 A26 1.95859 -0.00192 0.00000 0.03864 0.03868 1.99727 A27 2.11542 0.00178 0.00000 0.01933 0.01791 2.13333 A28 1.51085 0.00071 0.00000 0.01160 0.01145 1.52231 A29 2.06197 -0.00196 0.00000 -0.02535 -0.02560 2.03637 A30 1.38637 -0.00403 0.00000 -0.08758 -0.08798 1.29839 A31 2.01530 -0.00632 0.00000 -0.17194 -0.17117 1.84413 A32 1.65938 0.00979 0.00000 0.11171 0.10560 1.76498 A33 1.68663 0.00122 0.00000 0.00887 0.00469 1.69132 A34 2.01325 0.00451 0.00000 0.06887 0.06857 2.08182 D1 -0.04217 -0.00086 0.00000 -0.01943 -0.01912 -0.06129 D2 3.12450 -0.00035 0.00000 -0.01070 -0.01102 3.11347 D3 3.10062 -0.00086 0.00000 -0.01898 -0.01854 3.08208 D4 -0.01590 -0.00035 0.00000 -0.01025 -0.01044 -0.02634 D5 0.00381 0.00011 0.00000 0.00706 0.00759 0.01140 D6 -3.12170 -0.00003 0.00000 0.00424 0.00420 -3.11749 D7 -3.13897 0.00011 0.00000 0.00663 0.00704 -3.13193 D8 0.01871 -0.00003 0.00000 0.00381 0.00365 0.02236 D9 0.00663 0.00097 0.00000 0.01404 0.01287 0.01950 D10 -3.14026 -0.00095 0.00000 -0.02852 -0.02930 3.11363 D11 3.12368 0.00049 0.00000 0.00578 0.00532 3.12900 D12 -0.02321 -0.00143 0.00000 -0.03678 -0.03685 -0.06006 D13 0.06507 -0.00054 0.00000 0.00151 0.00270 0.06777 D14 -2.99721 -0.00281 0.00000 -0.03757 -0.03440 -3.03161 D15 -3.07076 0.00156 0.00000 0.04785 0.04863 -3.02212 D16 0.15014 -0.00071 0.00000 0.00877 0.01154 0.16168 D17 1.23715 0.00929 0.00000 0.05553 0.05901 1.29616 D18 -2.98231 0.00249 0.00000 -0.04548 -0.04156 -3.02387 D19 -0.96832 0.00178 0.00000 -0.03190 -0.03073 -0.99905 D20 -1.91025 0.00718 0.00000 0.00884 0.01269 -1.89756 D21 0.15347 0.00037 0.00000 -0.09217 -0.08788 0.06559 D22 2.16746 -0.00033 0.00000 -0.07858 -0.07705 2.09041 D23 -0.10487 -0.00019 0.00000 -0.01397 -0.01436 -0.11922 D24 3.06518 0.00004 0.00000 -0.00845 -0.00823 3.05695 D25 2.96415 0.00186 0.00000 0.02195 0.01957 2.98372 D26 -0.14899 0.00209 0.00000 0.02747 0.02569 -0.12330 D27 -2.32907 -0.00244 0.00000 -0.08290 -0.08389 -2.41295 D28 -0.59734 -0.00229 0.00000 -0.03755 -0.03645 -0.63379 D29 0.98928 -0.00773 0.00000 -0.11455 -0.11521 0.87407 D30 0.88853 -0.00447 0.00000 -0.11903 -0.11872 0.76982 D31 2.62026 -0.00432 0.00000 -0.07368 -0.07128 2.54898 D32 -2.07631 -0.00976 0.00000 -0.15068 -0.15004 -2.22634 D33 0.06897 0.00053 0.00000 0.01040 0.01003 0.07901 D34 -3.08885 0.00066 0.00000 0.01303 0.01329 -3.07557 D35 -3.10132 0.00026 0.00000 0.00440 0.00333 -3.09799 D36 0.02404 0.00039 0.00000 0.00703 0.00658 0.03062 D37 0.24587 0.00271 0.00000 0.19287 0.19506 0.44094 D38 -1.78395 -0.00378 0.00000 0.10192 0.10033 -1.68363 D39 2.49488 0.00105 0.00000 0.16132 0.16744 2.66232 D40 0.46506 -0.00544 0.00000 0.07037 0.07270 0.53776 D41 -1.89796 0.00189 0.00000 0.17725 0.18123 -1.71673 D42 2.35540 -0.00460 0.00000 0.08629 0.08650 2.44189 D43 1.00291 0.00153 0.00000 0.08072 0.07645 1.07936 D44 3.11463 0.00261 0.00000 0.10482 0.10328 -3.06528 D45 -1.08354 0.00111 0.00000 0.09104 0.08997 -0.99357 D46 -0.60640 -0.00448 0.00000 -0.10590 -0.10710 -0.71350 D47 1.13570 0.00252 0.00000 -0.02869 -0.02496 1.11075 Item Value Threshold Converged? Maximum Force 0.013132 0.000450 NO RMS Force 0.003572 0.000300 NO Maximum Displacement 0.292424 0.001800 NO RMS Displacement 0.070796 0.001200 NO Predicted change in Energy=-1.169780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983771 -0.950996 -0.091845 2 6 0 -1.723780 -1.468830 -0.057525 3 6 0 -0.539974 -0.634167 -0.076316 4 6 0 -0.752164 0.788936 -0.108611 5 6 0 -2.109090 1.298905 -0.034302 6 6 0 -3.185656 0.468348 -0.073162 7 1 0 1.105821 -1.800133 -0.853976 8 1 0 -3.857462 -1.604105 -0.132296 9 1 0 -1.569218 -2.549073 -0.045254 10 6 0 0.709429 -1.272948 -0.002612 11 6 0 0.245044 1.729185 -0.254118 12 1 0 -2.247459 2.380155 0.021345 13 1 0 -4.201320 0.859136 -0.078386 14 1 0 0.237041 2.641930 0.339361 15 8 0 2.309677 1.169453 0.848553 16 16 0 2.771822 -0.065451 0.217587 17 8 0 3.118535 -0.055602 -1.187390 18 1 0 0.991758 1.666420 -1.044538 19 1 0 0.820385 -1.897386 0.882284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362684 0.000000 3 C 2.464299 1.448590 0.000000 4 C 2.829791 2.458487 1.439198 0.000000 5 C 2.414629 2.794523 2.490112 1.451495 0.000000 6 C 1.433752 2.426930 2.866215 2.454775 1.360268 7 H 4.245779 2.958164 2.161683 3.272760 4.539995 8 H 1.091569 2.139274 3.456826 3.920470 3.390262 9 H 2.134709 1.091314 2.174207 3.437136 3.885681 10 C 3.708281 2.441698 1.405162 2.529596 3.815689 11 C 4.199399 3.760614 2.496657 1.378283 2.403208 12 H 3.413435 3.885247 3.465715 2.187412 1.091488 13 H 2.181555 3.399715 3.954164 3.450002 2.138402 14 H 4.844449 4.571726 3.392543 2.147741 2.729042 15 O 5.779381 4.904109 3.496989 3.230453 4.507959 16 S 5.831534 4.717583 3.373100 3.640722 5.074270 17 O 6.264192 5.169316 3.867029 4.106011 5.521990 18 H 4.854207 4.263582 2.928541 2.164994 3.281905 19 H 4.039330 2.745847 2.089309 3.266667 4.431504 6 7 8 9 10 6 C 0.000000 7 H 4.916549 0.000000 8 H 2.179423 5.019306 0.000000 9 H 3.423227 2.893229 2.477217 0.000000 10 C 4.267175 1.076973 4.580718 2.612001 0.000000 11 C 3.659530 3.681963 5.287364 4.651738 3.048231 12 H 2.131701 5.430054 4.300005 4.976117 4.699886 13 H 1.088262 5.986568 2.487710 4.306385 5.354155 14 H 4.075474 4.680893 5.917451 5.509720 3.958076 15 O 5.616030 3.628542 6.832883 5.447215 3.041479 16 S 5.988407 2.633046 6.814491 5.008203 2.400000 17 O 6.423306 2.684320 7.223270 5.431106 2.947783 18 H 4.453059 3.473660 5.919751 5.032648 3.131326 19 H 4.749520 1.762252 4.795586 2.644849 1.088703 11 12 13 14 15 11 C 0.000000 12 H 2.590794 0.000000 13 H 4.534095 2.478107 0.000000 14 H 1.088754 2.518413 4.801240 0.000000 15 O 2.406635 4.787229 6.583964 2.592929 0.000000 16 S 3.134937 5.586831 7.040395 3.710775 1.461740 17 O 3.509048 6.015634 7.459686 4.232099 2.509995 18 H 1.089167 3.483970 5.343520 1.853751 2.359593 19 H 3.843753 5.333877 5.808513 4.608735 3.409491 16 17 18 19 16 S 0.000000 17 O 1.447159 0.000000 18 H 2.785851 2.740247 0.000000 19 H 2.757882 3.599613 4.054962 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 3.227540 -0.864714 -0.021729 2 6 0 1.996688 -1.445225 -0.091854 3 6 0 0.770358 -0.677576 -0.019446 4 6 0 0.906907 0.749525 0.107163 5 6 0 2.234734 1.334519 0.068502 6 6 0 3.353885 0.561464 0.053751 7 1 0 -0.809611 -1.978020 0.677270 8 1 0 4.134701 -1.471822 -0.023422 9 1 0 1.899562 -2.528967 -0.175734 10 6 0 -0.443598 -1.375434 -0.136853 11 6 0 -0.138402 1.623897 0.313233 12 1 0 2.315487 2.422895 0.084658 13 1 0 4.347421 1.004355 0.086125 14 1 0 -0.180092 2.573015 -0.218577 15 8 0 -2.172906 1.029597 -0.826718 16 16 0 -2.567564 -0.267079 -0.279398 17 8 0 -2.911203 -0.368525 1.122704 18 1 0 -0.878989 1.469514 1.096802 19 1 0 -0.523265 -1.945013 -1.061249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3225625 0.5654059 0.4882643 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 330.3542771833 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000194 -0.001088 -0.009434 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670180578011E-01 A.U. after 19 cycles NFock= 18 Conv=0.59D-08 -V/T= 1.0020 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 -0.001057278 -0.000160764 0.000158508 2 6 -0.000635138 0.000087721 0.010192670 3 6 0.000569298 0.001024577 -0.010551393 4 6 -0.004746584 -0.002427714 -0.006930800 5 6 -0.000711437 0.001065372 0.010182345 6 6 -0.001091459 -0.000120012 0.001065937 7 1 0.006884288 0.010298545 -0.002592721 8 1 -0.000459245 0.000431122 -0.000651422 9 1 0.000647094 -0.000014810 -0.000255488 10 6 0.018387492 0.001649762 0.007801058 11 6 0.013480371 0.003570137 0.002012391 12 1 0.000630099 0.000291237 -0.000907709 13 1 -0.000299388 -0.000543790 -0.000486268 14 1 -0.001172553 0.003822488 -0.005717925 15 8 -0.017262668 0.002998798 -0.003919964 16 16 -0.020131840 -0.011517664 -0.004269371 17 8 0.000399221 -0.002104312 0.001150496 18 1 0.007065575 -0.004037102 0.006754226 19 1 -0.000495848 -0.004313591 -0.003034572 ------------------------------------------------------------------- Cartesian Forces: Max 0.020131840 RMS 0.006267333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025606802 RMS 0.003909516 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00729 -0.00501 0.00518 0.01005 0.01159 Eigenvalues --- 0.01170 0.01298 0.01710 0.01825 0.02307 Eigenvalues --- 0.02575 0.02651 0.02791 0.02883 0.03004 Eigenvalues --- 0.03056 0.04714 0.04966 0.05472 0.05921 Eigenvalues --- 0.06584 0.08611 0.09631 0.10140 0.10918 Eigenvalues --- 0.10977 0.11086 0.12557 0.14978 0.15367 Eigenvalues --- 0.15713 0.23324 0.23662 0.23945 0.24645 Eigenvalues --- 0.26289 0.26387 0.27353 0.28072 0.28162 Eigenvalues --- 0.32836 0.34524 0.37057 0.47145 0.49147 Eigenvalues --- 0.52310 0.52601 0.53315 0.685881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D20 D19 D18 D32 1 0.37594 0.33400 0.28498 0.26197 -0.24725 D22 D30 D21 D31 D44 1 0.24303 -0.23129 0.22002 -0.19936 0.18622 RFO step: Lambda0=1.621676524D-02 Lambda=-7.19040765D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11035916 RMS(Int)= 0.04109385 Iteration 2 RMS(Cart)= 0.05121067 RMS(Int)= 0.00347385 Iteration 3 RMS(Cart)= 0.00195446 RMS(Int)= 0.00310353 Iteration 4 RMS(Cart)= 0.00000357 RMS(Int)= 0.00310353 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00310353 Iteration 1 RMS(Cart)= 0.00047027 RMS(Int)= 0.00010792 Iteration 2 RMS(Cart)= 0.00004024 RMS(Int)= 0.00011204 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00011276 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00011283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57510 0.00185 0.00000 0.03323 0.03384 2.60894 R2 2.70940 0.00035 0.00000 -0.02462 -0.02308 2.68632 R3 2.06277 0.00013 0.00000 0.00033 0.00033 2.06310 R4 2.73744 0.00117 0.00000 -0.02893 -0.02979 2.70765 R5 2.06228 0.00010 0.00000 0.00038 0.00038 2.06267 R6 2.71969 0.00336 0.00000 -0.00983 -0.01257 2.70712 R7 2.65537 0.00448 0.00000 0.07102 0.06771 2.72308 R8 2.74293 0.00177 0.00000 -0.02535 -0.02597 2.71695 R9 2.60458 0.00716 0.00000 0.11101 0.11300 2.71757 R10 2.57053 0.00150 0.00000 0.03337 0.03429 2.60482 R11 2.06261 0.00016 0.00000 -0.00060 -0.00060 2.06201 R12 2.05652 0.00009 0.00000 -0.00035 -0.00035 2.05617 R13 2.03518 -0.00046 0.00000 -0.00512 -0.00512 2.03006 R14 4.53534 -0.02561 0.00000 0.00000 0.00000 4.53534 R15 2.05735 -0.00004 0.00000 -0.00595 -0.00595 2.05140 R16 2.05745 0.00010 0.00000 -0.00329 -0.00329 2.05416 R17 4.54788 -0.01543 0.00000 0.00000 0.00000 4.54788 R18 2.05823 0.00018 0.00000 0.00977 0.00977 2.06800 R19 2.76229 0.00224 0.00000 0.02250 0.02401 2.78630 R20 2.73473 -0.00104 0.00000 0.00206 0.00206 2.73679 A1 2.10141 0.00031 0.00000 -0.00160 -0.00158 2.09983 A2 2.11022 0.00049 0.00000 -0.00594 -0.00596 2.10427 A3 2.07155 -0.00080 0.00000 0.00753 0.00751 2.07906 A4 2.13689 0.00054 0.00000 -0.00281 -0.00525 2.13165 A5 2.10295 0.00040 0.00000 -0.00234 -0.00112 2.10183 A6 2.04289 -0.00095 0.00000 0.00525 0.00647 2.04936 A7 2.03706 -0.00107 0.00000 0.00055 0.00269 2.03975 A8 2.05332 0.00011 0.00000 0.00414 0.01308 2.06640 A9 2.19172 0.00087 0.00000 -0.00690 -0.01908 2.17263 A10 2.07612 0.00024 0.00000 0.01215 0.01211 2.08823 A11 2.17761 -0.00206 0.00000 -0.00077 -0.00763 2.16999 A12 2.02874 0.00189 0.00000 -0.01240 -0.00589 2.02285 A13 2.12221 -0.00008 0.00000 -0.01126 -0.01314 2.10906 A14 2.05914 -0.00068 0.00000 0.01259 0.01349 2.07264 A15 2.10132 0.00075 0.00000 -0.00178 -0.00090 2.10041 A16 2.08677 -0.00001 0.00000 -0.00231 -0.00196 2.08481 A17 2.07926 -0.00064 0.00000 0.00852 0.00835 2.08761 A18 2.11709 0.00065 0.00000 -0.00622 -0.00640 2.11069 A19 2.10404 0.00363 0.00000 -0.02157 -0.01893 2.08510 A20 2.14143 -0.00106 0.00000 0.00355 -0.01310 2.12834 A21 1.97577 0.00028 0.00000 -0.02022 -0.01701 1.95876 A22 1.57332 -0.00509 0.00000 0.00021 0.00725 1.58058 A23 1.90102 0.00032 0.00000 0.02133 0.01982 1.92084 A24 1.69755 0.00065 0.00000 0.03207 0.03687 1.73443 A25 2.10487 0.00111 0.00000 0.01963 0.01983 2.12470 A26 1.99727 -0.00429 0.00000 0.03228 0.02926 2.02653 A27 2.13333 0.00167 0.00000 -0.00486 -0.00561 2.12772 A28 1.52231 0.00258 0.00000 0.03999 0.03959 1.56190 A29 2.03637 -0.00226 0.00000 -0.01229 -0.01191 2.02445 A30 1.29839 -0.00261 0.00000 -0.09862 -0.09796 1.20043 A31 1.84413 0.00109 0.00000 -0.03570 -0.03640 1.80773 A32 1.76498 0.00221 0.00000 -0.01515 -0.02728 1.73770 A33 1.69132 0.00075 0.00000 0.00551 0.00629 1.69761 A34 2.08182 -0.00034 0.00000 0.01577 0.01777 2.09958 D1 -0.06129 -0.00081 0.00000 -0.01792 -0.01787 -0.07916 D2 3.11347 -0.00040 0.00000 -0.02185 -0.02185 3.09162 D3 3.08208 -0.00076 0.00000 -0.01083 -0.01091 3.07117 D4 -0.02634 -0.00035 0.00000 -0.01476 -0.01489 -0.04123 D5 0.01140 0.00014 0.00000 0.02430 0.02418 0.03558 D6 -3.11749 -0.00001 0.00000 0.02475 0.02452 -3.09298 D7 -3.13193 0.00009 0.00000 0.01735 0.01731 -3.11462 D8 0.02236 -0.00006 0.00000 0.01781 0.01764 0.04001 D9 0.01950 0.00076 0.00000 -0.02584 -0.02564 -0.00613 D10 3.11363 -0.00125 0.00000 -0.07383 -0.07433 3.03930 D11 3.12900 0.00038 0.00000 -0.02216 -0.02190 3.10710 D12 -0.06006 -0.00163 0.00000 -0.07016 -0.07059 -0.13065 D13 0.06777 -0.00010 0.00000 0.06321 0.06368 0.13145 D14 -3.03161 -0.00218 0.00000 0.09349 0.09428 -2.93733 D15 -3.02212 0.00212 0.00000 0.11512 0.11462 -2.90750 D16 0.16168 0.00004 0.00000 0.14540 0.14523 0.30690 D17 1.29616 0.00927 0.00000 -0.28950 -0.28662 1.00955 D18 -3.02387 0.00412 0.00000 -0.30622 -0.30475 2.95457 D19 -0.99905 0.00446 0.00000 -0.27632 -0.27828 -1.27733 D20 -1.89756 0.00700 0.00000 -0.34195 -0.33857 -2.23613 D21 0.06559 0.00185 0.00000 -0.35867 -0.35670 -0.29111 D22 2.09041 0.00219 0.00000 -0.32877 -0.33024 1.76017 D23 -0.11922 -0.00054 0.00000 -0.05898 -0.05888 -0.17810 D24 3.05695 -0.00004 0.00000 -0.04400 -0.04387 3.01308 D25 2.98372 0.00128 0.00000 -0.08649 -0.08706 2.89666 D26 -0.12330 0.00178 0.00000 -0.07152 -0.07205 -0.19535 D27 -2.41295 -0.00285 0.00000 -0.02134 -0.02159 -2.43454 D28 -0.63379 -0.00184 0.00000 0.06494 0.06585 -0.56795 D29 0.87407 -0.00701 0.00000 -0.04119 -0.04170 0.83237 D30 0.76982 -0.00485 0.00000 0.00767 0.00758 0.77739 D31 2.54898 -0.00384 0.00000 0.09395 0.09501 2.64399 D32 -2.22634 -0.00901 0.00000 -0.01218 -0.01253 -2.23888 D33 0.07901 0.00052 0.00000 0.01375 0.01339 0.09239 D34 -3.07557 0.00065 0.00000 0.01339 0.01316 -3.06241 D35 -3.09799 -0.00003 0.00000 -0.00131 -0.00159 -3.09958 D36 0.03062 0.00011 0.00000 -0.00166 -0.00181 0.02881 D37 0.44094 -0.00172 0.00000 0.33706 0.33586 0.77680 D38 -1.68363 -0.00218 0.00000 0.32277 0.32249 -1.36114 D39 2.66232 -0.00168 0.00000 0.31124 0.31120 2.97352 D40 0.53776 -0.00214 0.00000 0.29695 0.29784 0.83559 D41 -1.71673 -0.00202 0.00000 0.33429 0.33460 -1.38213 D42 2.44189 -0.00248 0.00000 0.32000 0.32123 2.76312 D43 1.07936 0.00219 0.00000 -0.02772 -0.03069 1.04867 D44 -3.06528 0.00375 0.00000 0.02213 0.02209 -3.04319 D45 -0.99357 0.00102 0.00000 0.01586 0.01456 -0.97902 D46 -0.71350 -0.00416 0.00000 -0.11618 -0.10998 -0.82348 D47 1.11075 -0.00199 0.00000 -0.11364 -0.11387 0.99688 Item Value Threshold Converged? Maximum Force 0.009513 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.588558 0.001800 NO RMS Displacement 0.157582 0.001200 NO Predicted change in Energy= 8.027015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986218 -0.952350 -0.222498 2 6 0 -1.711632 -1.476844 -0.142682 3 6 0 -0.549865 -0.644331 -0.041657 4 6 0 -0.766694 0.771693 -0.034472 5 6 0 -2.107565 1.285495 0.037627 6 6 0 -3.193544 0.449464 -0.109768 7 1 0 1.081288 -2.001532 -0.542524 8 1 0 -3.848137 -1.607186 -0.364581 9 1 0 -1.554592 -2.556279 -0.182287 10 6 0 0.729096 -1.274888 0.165987 11 6 0 0.274749 1.752413 -0.181626 12 1 0 -2.251980 2.359567 0.164760 13 1 0 -4.206469 0.846373 -0.128682 14 1 0 0.288414 2.664935 0.408894 15 8 0 2.423926 1.159308 0.724550 16 16 0 2.789740 -0.058874 -0.021240 17 8 0 2.858714 -0.036951 -1.467679 18 1 0 1.030543 1.679777 -0.969710 19 1 0 0.839845 -1.656016 1.176385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380592 0.000000 3 C 2.462396 1.432825 0.000000 4 C 2.816729 2.441420 1.432546 0.000000 5 C 2.418190 2.796389 2.481319 1.437750 0.000000 6 C 1.421539 2.430598 2.861828 2.449306 1.378413 7 H 4.212814 2.869769 2.180258 3.371043 4.616266 8 H 1.091743 2.151948 3.451082 3.906830 3.399847 9 H 2.150292 1.091517 2.164440 3.423160 3.887591 10 C 3.749467 2.468444 1.440993 2.542846 3.823439 11 C 4.236899 3.791481 2.538495 1.438078 2.437520 12 H 3.414362 3.886457 3.458787 2.183372 1.091169 13 H 2.175596 3.409068 3.949750 3.441875 2.150787 14 H 4.920023 4.632359 3.443392 2.212283 2.789518 15 O 5.884357 4.980385 3.561407 3.302487 4.584997 16 S 5.848119 4.720989 3.390596 3.652156 5.078819 17 O 6.045797 4.971617 3.744444 3.981403 5.355254 18 H 4.860121 4.262364 2.959805 2.220213 3.319323 19 H 4.134099 2.877860 2.106758 3.152922 4.317000 6 7 8 9 10 6 C 0.000000 7 H 4.946600 0.000000 8 H 2.173299 4.948374 0.000000 9 H 3.424311 2.717606 2.488846 0.000000 10 C 4.293778 1.074262 4.619847 2.641683 0.000000 11 C 3.705657 3.856534 5.321519 4.680952 3.080879 12 H 2.147185 5.534448 4.308486 4.977181 4.700647 13 H 1.088077 6.020150 2.490783 4.314320 5.380184 14 H 4.159490 4.828019 5.996694 5.568415 3.971827 15 O 5.723280 3.660474 6.941071 5.518745 3.018237 16 S 6.005492 2.639027 6.824703 5.013600 2.400000 17 O 6.221764 2.806196 6.975982 5.241805 2.955779 18 H 4.482865 3.706359 5.913698 5.024652 3.179736 19 H 4.728156 1.769838 4.934991 2.896514 1.085554 11 12 13 14 15 11 C 0.000000 12 H 2.621637 0.000000 13 H 4.572201 2.489155 0.000000 14 H 1.087013 2.570303 4.878538 0.000000 15 O 2.406635 4.859844 6.692389 2.631912 0.000000 16 S 3.103493 5.594855 7.055350 3.723008 1.474447 17 O 3.395973 5.875998 7.244998 4.174704 2.534945 18 H 1.094339 3.538940 5.369188 1.849822 2.254533 19 H 3.712265 5.167947 5.781906 4.423091 3.261827 16 17 18 19 16 S 0.000000 17 O 1.448248 0.000000 18 H 2.649014 2.556822 0.000000 19 H 2.790566 3.699767 3.971095 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 3.227269 -0.850400 0.097828 2 6 0 1.989383 -1.439492 -0.065388 3 6 0 0.780970 -0.671472 -0.118956 4 6 0 0.910301 0.749108 0.013013 5 6 0 2.218220 1.346024 0.025827 6 6 0 3.350236 0.565584 0.123164 7 1 0 -0.773798 -2.164624 0.207726 8 1 0 4.124658 -1.463569 0.200879 9 1 0 1.898299 -2.525173 -0.131801 10 6 0 -0.452035 -1.353998 -0.419485 11 6 0 -0.192445 1.647808 0.223628 12 1 0 2.298896 2.433994 0.004286 13 1 0 4.336169 1.018210 0.206696 14 1 0 -0.249716 2.610169 -0.278545 15 8 0 -2.281275 1.017674 -0.792054 16 16 0 -2.587158 -0.285742 -0.174370 17 8 0 -2.688083 -0.406287 1.265319 18 1 0 -0.958914 1.455511 0.980678 19 1 0 -0.517604 -1.642705 -1.463888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2671380 0.5687002 0.4929158 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 330.0161189073 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.005486 -0.005887 -0.004470 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.780174401996E-01 A.U. after 23 cycles NFock= 22 Conv=0.54D-08 -V/T= 1.0023 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 0.008534396 -0.004591504 0.000420247 2 6 -0.009847408 0.002924715 -0.000767688 3 6 0.019476054 -0.008942837 -0.001750902 4 6 0.027232384 0.029355041 -0.006371405 5 6 -0.006725154 -0.004510497 0.004240012 6 6 0.007021941 0.007715322 0.002197782 7 1 -0.001058276 0.002120432 -0.001616026 8 1 -0.000162956 0.000070009 0.000532643 9 1 0.000156264 0.000203047 0.000155602 10 6 0.012396155 0.021755899 -0.001794309 11 6 -0.010718201 -0.029659260 0.007999152 12 1 0.000050410 -0.000205343 -0.000664326 13 1 0.000188834 -0.000212119 -0.000040681 14 1 -0.003685714 0.001477719 -0.003073103 15 8 -0.021087928 0.005266781 -0.006581833 16 16 -0.023772327 -0.022640171 0.007987755 17 8 -0.001916818 0.002184063 -0.001492073 18 1 0.000782580 -0.003701391 0.003249664 19 1 0.003135762 0.001390095 -0.002630510 ------------------------------------------------------------------- Cartesian Forces: Max 0.029659260 RMS 0.010206933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041324348 RMS 0.006287504 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01466 -0.00267 0.00458 0.01000 0.01158 Eigenvalues --- 0.01164 0.01300 0.01723 0.01826 0.02309 Eigenvalues --- 0.02573 0.02614 0.02784 0.02870 0.03009 Eigenvalues --- 0.03046 0.04613 0.04958 0.05455 0.05908 Eigenvalues --- 0.06535 0.08512 0.09604 0.10025 0.10917 Eigenvalues --- 0.10928 0.11081 0.11904 0.14929 0.15342 Eigenvalues --- 0.15655 0.23601 0.23704 0.23980 0.24613 Eigenvalues --- 0.26292 0.26385 0.27406 0.28073 0.28376 Eigenvalues --- 0.32837 0.34289 0.36933 0.47109 0.49002 Eigenvalues --- 0.52246 0.52535 0.53271 0.686171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D20 D19 D22 D18 1 0.39369 0.37672 0.32828 0.31131 0.25387 D21 D42 D40 D41 D43 1 0.23690 -0.18239 -0.17340 -0.15847 0.15649 RFO step: Lambda0=1.159711327D-03 Lambda=-1.63037970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.08199838 RMS(Int)= 0.00758008 Iteration 2 RMS(Cart)= 0.00877944 RMS(Int)= 0.00155608 Iteration 3 RMS(Cart)= 0.00007305 RMS(Int)= 0.00155401 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00155401 Iteration 1 RMS(Cart)= 0.00012072 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00002919 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60894 -0.00813 0.00000 -0.03158 -0.03140 2.57754 R2 2.68632 0.00213 0.00000 0.02337 0.02378 2.71010 R3 2.06310 0.00002 0.00000 0.00313 0.00313 2.06622 R4 2.70765 0.00120 0.00000 0.02336 0.02317 2.73081 R5 2.06267 -0.00018 0.00000 0.00216 0.00216 2.06483 R6 2.70712 0.00218 0.00000 0.03321 0.03278 2.73990 R7 2.72308 -0.01701 0.00000 -0.06263 -0.06196 2.66112 R8 2.71695 -0.00061 0.00000 0.03133 0.03111 2.74806 R9 2.71757 -0.04132 0.00000 -0.15322 -0.15358 2.56400 R10 2.60482 -0.00972 0.00000 -0.03790 -0.03769 2.56713 R11 2.06201 -0.00029 0.00000 0.00268 0.00268 2.06469 R12 2.05617 -0.00025 0.00000 0.00074 0.00074 2.05690 R13 2.03006 -0.00072 0.00000 0.00066 0.00066 2.03073 R14 4.53534 -0.03599 0.00000 0.00000 0.00000 4.53534 R15 2.05140 -0.00262 0.00000 -0.00755 -0.00755 2.04385 R16 2.05416 -0.00048 0.00000 0.01343 0.01343 2.06759 R17 4.54788 -0.01751 0.00000 0.00000 0.00000 4.54788 R18 2.06800 -0.00155 0.00000 0.01071 0.01071 2.07871 R19 2.78630 0.00165 0.00000 0.02753 0.02812 2.81442 R20 2.73679 0.00143 0.00000 0.01604 0.01604 2.75284 A1 2.09983 0.00128 0.00000 0.00429 0.00416 2.10398 A2 2.10427 -0.00047 0.00000 0.00887 0.00889 2.11316 A3 2.07906 -0.00081 0.00000 -0.01326 -0.01323 2.06583 A4 2.13165 0.00020 0.00000 0.01140 0.01066 2.14231 A5 2.10183 0.00012 0.00000 0.00695 0.00716 2.10899 A6 2.04936 -0.00030 0.00000 -0.01768 -0.01747 2.03189 A7 2.03975 -0.00270 0.00000 -0.01756 -0.01793 2.02182 A8 2.06640 0.00073 0.00000 0.00108 0.00199 2.06838 A9 2.17263 0.00192 0.00000 0.01170 0.00979 2.18242 A10 2.08823 0.00068 0.00000 -0.01300 -0.01311 2.07513 A11 2.16999 0.00037 0.00000 0.00257 0.00078 2.17077 A12 2.02285 -0.00099 0.00000 0.01231 0.01379 2.03664 A13 2.10906 -0.00012 0.00000 0.00948 0.00865 2.11771 A14 2.07264 0.00005 0.00000 -0.01731 -0.01693 2.05571 A15 2.10041 0.00007 0.00000 0.00720 0.00755 2.10796 A16 2.08481 0.00067 0.00000 -0.00130 -0.00138 2.08343 A17 2.08761 -0.00047 0.00000 -0.01132 -0.01128 2.07633 A18 2.11069 -0.00020 0.00000 0.01269 0.01272 2.12341 A19 2.08510 -0.00126 0.00000 0.00651 0.00675 2.09185 A20 2.12834 0.00035 0.00000 -0.01433 -0.01523 2.11311 A21 1.95876 0.00252 0.00000 0.02139 0.02024 1.97900 A22 1.58058 0.00114 0.00000 0.03951 0.04009 1.62066 A23 1.92084 0.00034 0.00000 -0.00235 -0.00194 1.91890 A24 1.73443 -0.00383 0.00000 -0.06080 -0.06092 1.67351 A25 2.12470 -0.00137 0.00000 0.01261 0.01313 2.13783 A26 2.02653 -0.00155 0.00000 -0.05868 -0.06068 1.96585 A27 2.12772 -0.00005 0.00000 0.02769 0.02529 2.15301 A28 1.56190 0.00210 0.00000 0.10118 0.10377 1.66567 A29 2.02445 0.00144 0.00000 -0.03733 -0.03572 1.98874 A30 1.20043 -0.00006 0.00000 -0.08545 -0.08529 1.11514 A31 1.80773 0.00135 0.00000 0.01913 0.01475 1.82247 A32 1.73770 -0.00312 0.00000 -0.10017 -0.10323 1.63447 A33 1.69761 0.00026 0.00000 -0.01785 -0.02478 1.67283 A34 2.09958 -0.00344 0.00000 -0.08391 -0.08879 2.01080 D1 -0.07916 0.00039 0.00000 0.00541 0.00562 -0.07354 D2 3.09162 -0.00041 0.00000 -0.02227 -0.02272 3.06890 D3 3.07117 0.00069 0.00000 0.01874 0.01927 3.09044 D4 -0.04123 -0.00011 0.00000 -0.00895 -0.00907 -0.05031 D5 0.03558 0.00021 0.00000 0.02558 0.02603 0.06161 D6 -3.09298 0.00002 0.00000 0.01887 0.01913 -3.07384 D7 -3.11462 -0.00009 0.00000 0.01255 0.01285 -3.10177 D8 0.04001 -0.00028 0.00000 0.00585 0.00596 0.04596 D9 -0.00613 -0.00069 0.00000 -0.05398 -0.05442 -0.06055 D10 3.03930 -0.00116 0.00000 -0.10532 -0.10604 2.93326 D11 3.10710 0.00009 0.00000 -0.02671 -0.02687 3.08023 D12 -0.13065 -0.00038 0.00000 -0.07806 -0.07850 -0.20915 D13 0.13145 0.00047 0.00000 0.07004 0.07016 0.20161 D14 -2.93733 -0.00060 0.00000 0.03738 0.03743 -2.89990 D15 -2.90750 0.00106 0.00000 0.12564 0.12622 -2.78128 D16 0.30690 -0.00001 0.00000 0.09298 0.09349 0.40039 D17 1.00955 0.00173 0.00000 -0.07556 -0.07480 0.93475 D18 2.95457 0.00256 0.00000 -0.02450 -0.02332 2.93124 D19 -1.27733 -0.00029 0.00000 -0.10230 -0.10206 -1.37939 D20 -2.23613 0.00095 0.00000 -0.13294 -0.13329 -2.36942 D21 -0.29111 0.00178 0.00000 -0.08188 -0.08181 -0.37293 D22 1.76017 -0.00107 0.00000 -0.15967 -0.16055 1.59962 D23 -0.17810 -0.00006 0.00000 -0.04377 -0.04442 -0.22252 D24 3.01308 -0.00011 0.00000 -0.02969 -0.02999 2.98309 D25 2.89666 0.00098 0.00000 -0.01408 -0.01461 2.88204 D26 -0.19535 0.00092 0.00000 0.00000 -0.00018 -0.19553 D27 -2.43454 -0.00267 0.00000 -0.17682 -0.17509 -2.60963 D28 -0.56795 -0.00199 0.00000 -0.07619 -0.07329 -0.64124 D29 0.83237 -0.00293 0.00000 -0.20354 -0.20365 0.62873 D30 0.77739 -0.00376 0.00000 -0.20742 -0.20616 0.57123 D31 2.64399 -0.00308 0.00000 -0.10680 -0.10436 2.53963 D32 -2.23888 -0.00402 0.00000 -0.23415 -0.23471 -2.47359 D33 0.09239 -0.00032 0.00000 -0.00530 -0.00514 0.08725 D34 -3.06241 -0.00013 0.00000 0.00130 0.00176 -3.06065 D35 -3.09958 -0.00026 0.00000 -0.02030 -0.02069 -3.12027 D36 0.02881 -0.00007 0.00000 -0.01369 -0.01379 0.01502 D37 0.77680 -0.00282 0.00000 0.09059 0.09163 0.86843 D38 -1.36114 0.00151 0.00000 0.20931 0.20810 -1.15303 D39 2.97352 -0.00336 0.00000 0.12288 0.12426 3.09779 D40 0.83559 0.00097 0.00000 0.24160 0.24073 1.07632 D41 -1.38213 -0.00308 0.00000 0.12323 0.12349 -1.25864 D42 2.76312 0.00125 0.00000 0.24195 0.23996 3.00308 D43 1.04867 0.00230 0.00000 0.13769 0.14193 1.19060 D44 -3.04319 0.00143 0.00000 0.19277 0.19559 -2.84760 D45 -0.97902 0.00208 0.00000 0.12551 0.12183 -0.85719 D46 -0.82348 0.00027 0.00000 -0.08675 -0.08797 -0.91145 D47 0.99688 -0.00255 0.00000 -0.20000 -0.19421 0.80267 Item Value Threshold Converged? Maximum Force 0.040071 0.000450 NO RMS Force 0.004876 0.000300 NO Maximum Displacement 0.344564 0.001800 NO RMS Displacement 0.086364 0.001200 NO Predicted change in Energy=-1.257266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951202 -0.943427 -0.243124 2 6 0 -1.691867 -1.466635 -0.215543 3 6 0 -0.507649 -0.647551 -0.093067 4 6 0 -0.728990 0.785275 -0.078468 5 6 0 -2.086370 1.285145 0.071136 6 6 0 -3.160235 0.463432 -0.059388 7 1 0 1.060244 -2.083966 -0.443586 8 1 0 -3.825682 -1.584419 -0.384307 9 1 0 -1.531737 -2.545110 -0.287350 10 6 0 0.720739 -1.278809 0.181916 11 6 0 0.247709 1.713014 -0.240607 12 1 0 -2.219316 2.357628 0.231912 13 1 0 -4.179131 0.844539 -0.022391 14 1 0 0.202849 2.701367 0.226558 15 8 0 2.321452 1.065359 0.794778 16 16 0 2.796112 -0.089915 -0.016475 17 8 0 2.724287 0.094168 -1.459750 18 1 0 1.104674 1.577264 -0.916769 19 1 0 0.843731 -1.543583 1.223325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363977 0.000000 3 C 2.465971 1.445085 0.000000 4 C 2.820240 2.452961 1.449894 0.000000 5 C 2.411064 2.794657 2.500927 1.454212 0.000000 6 C 1.434122 2.430154 2.876044 2.452529 1.358468 7 H 4.175250 2.829702 2.155096 3.401060 4.638645 8 H 1.093397 2.143717 3.460041 3.911328 3.386301 9 H 2.140613 1.092660 2.165002 3.432127 3.886770 10 C 3.711643 2.452329 1.408204 2.535735 3.803418 11 C 4.158091 3.724614 2.482862 1.356809 2.393362 12 H 3.414423 3.886310 3.473689 2.188539 1.092586 13 H 2.180219 3.400782 3.963724 3.451106 2.140685 14 H 4.842847 4.599743 3.438345 2.152388 2.696361 15 O 5.737016 4.851646 3.424346 3.185310 4.472232 16 S 5.814764 4.698610 3.351367 3.632650 5.073174 17 O 5.896437 4.846294 3.586556 3.782947 5.186951 18 H 4.822636 4.192574 2.868427 2.166176 3.353215 19 H 4.112442 2.916422 2.088538 3.097046 4.232580 6 7 8 9 10 6 C 0.000000 7 H 4.944622 0.000000 8 H 2.177633 4.911754 0.000000 9 H 3.428600 2.637315 2.488877 0.000000 10 C 4.260938 1.074614 4.591726 2.626286 0.000000 11 C 3.634333 3.888248 5.242731 4.615218 3.058315 12 H 2.134985 5.562335 4.301148 4.977875 4.676548 13 H 1.088467 6.017025 2.481078 4.309132 5.344069 14 H 4.049747 4.907507 5.913559 5.549632 4.013976 15 O 5.580395 3.611432 6.796972 5.390135 2.903964 16 S 5.982149 2.678041 6.798309 4.983135 2.400000 17 O 6.060113 2.923337 6.846629 5.143351 2.931610 18 H 4.490565 3.691948 5.881170 4.933640 3.084099 19 H 4.658885 1.765640 4.938579 2.987984 1.081557 11 12 13 14 15 11 C 0.000000 12 H 2.593263 0.000000 13 H 4.516501 2.488972 0.000000 14 H 1.094119 2.446441 4.765663 0.000000 15 O 2.406634 4.754509 6.555464 2.736397 0.000000 16 S 3.129720 5.586295 7.037561 3.817766 1.489327 17 O 3.200064 5.694224 7.091279 3.999846 2.487646 18 H 1.100005 3.602409 5.408826 1.839590 2.161478 19 H 3.619912 5.058123 5.699481 4.407252 3.028843 16 17 18 19 16 S 0.000000 17 O 1.456738 0.000000 18 H 2.539878 2.262200 0.000000 19 H 2.731675 3.663006 3.793122 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 3.179137 -0.856272 0.108865 2 6 0 1.952213 -1.443891 0.009902 3 6 0 0.725551 -0.683942 -0.067856 4 6 0 0.865296 0.754848 0.044170 5 6 0 2.194367 1.339921 -0.033250 6 6 0 3.310886 0.570570 0.049934 7 1 0 -0.763767 -2.229568 0.125564 8 1 0 4.086170 -1.457775 0.213759 9 1 0 1.852476 -2.531735 -0.013696 10 6 0 -0.460222 -1.356037 -0.421792 11 6 0 -0.165123 1.609838 0.263619 12 1 0 2.268789 2.427961 -0.099371 13 1 0 4.306944 1.009118 0.067331 14 1 0 -0.168754 2.635704 -0.116754 15 8 0 -2.181184 0.940222 -0.867312 16 16 0 -2.602835 -0.305044 -0.167586 17 8 0 -2.565612 -0.242214 1.287321 18 1 0 -1.024117 1.369273 0.907258 19 1 0 -0.550621 -1.536556 -1.484339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2909848 0.5850422 0.5089913 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 332.4762334548 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.015210 -0.001374 0.002499 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.682819319189E-01 A.U. after 22 cycles NFock= 21 Conv=0.24D-08 -V/T= 1.0020 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 0.001897992 -0.004559217 -0.000003279 2 6 -0.003478403 -0.003799141 -0.011733153 3 6 0.005295322 -0.004727464 0.002454131 4 6 -0.010065364 -0.005550137 0.006670434 5 6 -0.004165119 0.002086260 0.005315527 6 6 -0.000922359 0.003384846 -0.000163242 7 1 -0.004604408 -0.003854590 -0.000307194 8 1 0.000161574 0.000024410 0.001670827 9 1 -0.000441142 -0.000121795 -0.000516504 10 6 0.013379180 0.009781431 -0.003623467 11 6 0.018475495 0.011294442 -0.003855932 12 1 0.000305962 -0.000026082 0.000293020 13 1 -0.000061774 -0.000259573 0.000077966 14 1 -0.002510361 0.000275986 -0.006104873 15 8 0.006299345 -0.012924726 -0.005368381 16 16 -0.032511949 0.005140402 0.008368057 17 8 0.002971127 -0.003018684 0.002052908 18 1 0.000128126 -0.000979610 0.004027506 19 1 0.009846754 0.007833242 0.000745649 ------------------------------------------------------------------- Cartesian Forces: Max 0.032511949 RMS 0.007164837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023555515 RMS 0.004223841 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02451 -0.00505 0.00430 0.01014 0.01132 Eigenvalues --- 0.01161 0.01533 0.01757 0.01881 0.02307 Eigenvalues --- 0.02575 0.02719 0.02763 0.02849 0.03006 Eigenvalues --- 0.03061 0.04802 0.05037 0.05282 0.05796 Eigenvalues --- 0.07023 0.08238 0.09516 0.09921 0.10870 Eigenvalues --- 0.10917 0.11076 0.11587 0.14933 0.15252 Eigenvalues --- 0.15616 0.23632 0.23760 0.24092 0.24755 Eigenvalues --- 0.26288 0.26383 0.27405 0.28074 0.28453 Eigenvalues --- 0.33009 0.34432 0.37392 0.47162 0.48874 Eigenvalues --- 0.52201 0.52464 0.53268 0.687761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D42 1 0.37061 0.37028 0.35734 0.35701 -0.21240 D41 D18 D40 D39 D21 1 -0.21188 0.20190 -0.19469 -0.19417 0.18862 RFO step: Lambda0=5.303276249D-03 Lambda=-1.48872749D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13566369 RMS(Int)= 0.02318900 Iteration 2 RMS(Cart)= 0.03251781 RMS(Int)= 0.00284050 Iteration 3 RMS(Cart)= 0.00081667 RMS(Int)= 0.00274535 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00274535 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00274535 Iteration 1 RMS(Cart)= 0.00015638 RMS(Int)= 0.00002105 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00002136 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57754 -0.00125 0.00000 -0.00985 -0.00918 2.56836 R2 2.71010 0.00504 0.00000 0.01857 0.01989 2.72999 R3 2.06622 -0.00036 0.00000 -0.00227 -0.00227 2.06395 R4 2.73081 0.00482 0.00000 0.01998 0.01936 2.75018 R5 2.06483 0.00009 0.00000 -0.00257 -0.00257 2.06226 R6 2.73990 0.00518 0.00000 0.02622 0.02338 2.76329 R7 2.66112 -0.00294 0.00000 -0.01386 -0.01430 2.64682 R8 2.74806 0.00454 0.00000 0.01674 0.01614 2.76421 R9 2.56400 0.01754 0.00000 0.07545 0.07389 2.63789 R10 2.56713 0.00150 0.00000 -0.00479 -0.00412 2.56301 R11 2.06469 -0.00002 0.00000 -0.00129 -0.00129 2.06339 R12 2.05690 -0.00003 0.00000 -0.00048 -0.00048 2.05642 R13 2.03073 0.00161 0.00000 0.00283 0.00283 2.03356 R14 4.53534 -0.02356 0.00000 0.00000 0.00000 4.53534 R15 2.04385 -0.00008 0.00000 -0.00198 -0.00198 2.04187 R16 2.06759 -0.00225 0.00000 -0.02166 -0.02166 2.04593 R17 4.54788 -0.00201 0.00000 0.00000 0.00000 4.54788 R18 2.07871 -0.00225 0.00000 -0.02309 -0.02309 2.05561 R19 2.81442 -0.01574 0.00000 -0.07071 -0.07035 2.74407 R20 2.75284 -0.00256 0.00000 -0.01851 -0.01851 2.73432 A1 2.10398 0.00104 0.00000 0.00423 0.00439 2.10838 A2 2.11316 -0.00050 0.00000 0.00591 0.00582 2.11898 A3 2.06583 -0.00055 0.00000 -0.01023 -0.01032 2.05551 A4 2.14231 -0.00127 0.00000 -0.00888 -0.01074 2.13157 A5 2.10899 0.00013 0.00000 0.00702 0.00786 2.11685 A6 2.03189 0.00113 0.00000 0.00188 0.00272 2.03461 A7 2.02182 0.00098 0.00000 0.00803 0.00921 2.03102 A8 2.06838 0.00166 0.00000 -0.00117 0.00656 2.07494 A9 2.18242 -0.00247 0.00000 -0.00538 -0.01440 2.16802 A10 2.07513 -0.00098 0.00000 -0.01339 -0.01218 2.06295 A11 2.17077 -0.00378 0.00000 -0.00093 -0.01004 2.16073 A12 2.03664 0.00476 0.00000 0.01590 0.02282 2.05946 A13 2.11771 -0.00111 0.00000 0.00001 -0.00157 2.11614 A14 2.05571 0.00028 0.00000 -0.01109 -0.01033 2.04538 A15 2.10796 0.00082 0.00000 0.01097 0.01180 2.11976 A16 2.08343 0.00113 0.00000 0.00757 0.00781 2.09124 A17 2.07633 -0.00082 0.00000 -0.01277 -0.01290 2.06343 A18 2.12341 -0.00031 0.00000 0.00523 0.00511 2.12852 A19 2.09185 -0.00378 0.00000 0.01877 0.01898 2.11083 A20 2.11311 0.00342 0.00000 -0.00277 -0.01059 2.10251 A21 1.97900 0.00523 0.00000 0.06244 0.05895 2.03795 A22 1.62066 0.00295 0.00000 -0.02301 -0.02006 1.60060 A23 1.91890 0.00080 0.00000 0.02963 0.02423 1.94313 A24 1.67351 -0.01022 0.00000 -0.12592 -0.12102 1.55249 A25 2.13783 0.00077 0.00000 -0.00544 -0.00181 2.13602 A26 1.96585 -0.00342 0.00000 -0.08154 -0.09040 1.87545 A27 2.15301 -0.00044 0.00000 -0.02131 -0.02455 2.12847 A28 1.66567 0.00345 0.00000 0.11921 0.12423 1.78990 A29 1.98874 -0.00038 0.00000 0.02362 0.02272 2.01146 A30 1.11514 0.00021 0.00000 0.00027 0.00151 1.11664 A31 1.82247 -0.00306 0.00000 -0.07414 -0.08123 1.74125 A32 1.63447 0.00682 0.00000 0.04282 0.03585 1.67032 A33 1.67283 0.00134 0.00000 0.05302 0.05033 1.72316 A34 2.01080 0.00277 0.00000 0.07398 0.07063 2.08143 D1 -0.07354 0.00137 0.00000 0.02783 0.02738 -0.04616 D2 3.06890 -0.00027 0.00000 0.00706 0.00689 3.07579 D3 3.09044 0.00190 0.00000 0.03297 0.03262 3.12306 D4 -0.05031 0.00026 0.00000 0.01220 0.01213 -0.03818 D5 0.06161 0.00022 0.00000 0.00228 0.00189 0.06350 D6 -3.07384 0.00007 0.00000 -0.00373 -0.00366 -3.07751 D7 -3.10177 -0.00030 0.00000 -0.00252 -0.00297 -3.10474 D8 0.04596 -0.00045 0.00000 -0.00853 -0.00852 0.03744 D9 -0.06055 -0.00250 0.00000 -0.04444 -0.04362 -0.10417 D10 2.93326 -0.00155 0.00000 -0.03459 -0.03500 2.89826 D11 3.08023 -0.00092 0.00000 -0.02452 -0.02403 3.05619 D12 -0.20915 0.00002 0.00000 -0.01467 -0.01541 -0.22456 D13 0.20161 0.00208 0.00000 0.03151 0.03111 0.23272 D14 -2.89990 0.00219 0.00000 -0.01744 -0.01855 -2.91846 D15 -2.78128 0.00064 0.00000 0.02042 0.01982 -2.76146 D16 0.40039 0.00075 0.00000 -0.02853 -0.02985 0.37055 D17 0.93475 -0.00434 0.00000 0.25562 0.25731 1.19206 D18 2.93124 -0.00038 0.00000 0.23644 0.23544 -3.11650 D19 -1.37939 -0.00756 0.00000 0.11366 0.11010 -1.26930 D20 -2.36942 -0.00294 0.00000 0.26772 0.26903 -2.10039 D21 -0.37293 0.00103 0.00000 0.24855 0.24715 -0.12578 D22 1.59962 -0.00616 0.00000 0.12577 0.12181 1.72143 D23 -0.22252 -0.00050 0.00000 -0.00397 -0.00375 -0.22627 D24 2.98309 -0.00050 0.00000 -0.00242 -0.00255 2.98054 D25 2.88204 -0.00078 0.00000 0.04092 0.04229 2.92434 D26 -0.19553 -0.00078 0.00000 0.04247 0.04349 -0.15203 D27 -2.60963 -0.00389 0.00000 -0.27828 -0.27616 -2.88579 D28 -0.64124 -0.00152 0.00000 -0.18747 -0.18533 -0.82657 D29 0.62873 -0.00327 0.00000 -0.23775 -0.23767 0.39105 D30 0.57123 -0.00367 0.00000 -0.32564 -0.32500 0.24623 D31 2.53963 -0.00130 0.00000 -0.23483 -0.23417 2.30546 D32 -2.47359 -0.00305 0.00000 -0.28511 -0.28651 -2.76010 D33 0.08725 -0.00042 0.00000 -0.01173 -0.01146 0.07580 D34 -3.06065 -0.00027 0.00000 -0.00562 -0.00575 -3.06640 D35 -3.12027 -0.00044 0.00000 -0.01414 -0.01354 -3.13380 D36 0.01502 -0.00029 0.00000 -0.00803 -0.00783 0.00718 D37 0.86843 0.00188 0.00000 -0.12775 -0.12843 0.74000 D38 -1.15303 -0.00208 0.00000 -0.21522 -0.21557 -1.36860 D39 3.09779 0.00121 0.00000 -0.12358 -0.12546 2.97233 D40 1.07632 -0.00275 0.00000 -0.21105 -0.21260 0.86372 D41 -1.25864 0.00146 0.00000 -0.10816 -0.10944 -1.36807 D42 3.00308 -0.00250 0.00000 -0.19564 -0.19658 2.80651 D43 1.19060 0.00020 0.00000 0.21006 0.20987 1.40047 D44 -2.84760 0.00166 0.00000 0.23926 0.23700 -2.61060 D45 -0.85719 -0.00050 0.00000 0.20677 0.20456 -0.65264 D46 -0.91145 -0.00315 0.00000 -0.06169 -0.05987 -0.97132 D47 0.80267 0.00202 0.00000 0.02789 0.02968 0.83235 Item Value Threshold Converged? Maximum Force 0.018661 0.000450 NO RMS Force 0.003505 0.000300 NO Maximum Displacement 0.717874 0.001800 NO RMS Displacement 0.160312 0.001200 NO Predicted change in Energy=-1.119589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983449 -0.947952 -0.151711 2 6 0 -1.739499 -1.491227 -0.219860 3 6 0 -0.534956 -0.676277 -0.165775 4 6 0 -0.730513 0.772850 -0.169744 5 6 0 -2.077644 1.289179 0.071696 6 6 0 -3.160625 0.473470 0.035837 7 1 0 1.130168 -1.950816 -0.687953 8 1 0 -3.879856 -1.569144 -0.210625 9 1 0 -1.595854 -2.570035 -0.300312 10 6 0 0.697375 -1.304158 0.055379 11 6 0 0.296623 1.694482 -0.379861 12 1 0 -2.180197 2.366199 0.219206 13 1 0 -4.173548 0.855839 0.145330 14 1 0 0.186258 2.747407 -0.153324 15 8 0 2.143712 1.048773 1.021286 16 16 0 2.712783 -0.009807 0.206331 17 8 0 2.930152 0.223543 -1.205029 18 1 0 1.215480 1.424720 -0.895812 19 1 0 0.883207 -1.673268 1.053740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359119 0.000000 3 C 2.463558 1.455332 0.000000 4 C 2.834997 2.479235 1.462268 0.000000 5 C 2.423871 2.816027 2.509840 1.462755 0.000000 6 C 1.444648 2.438240 2.873448 2.457100 1.356288 7 H 4.267919 2.943691 2.160962 3.339017 4.622196 8 H 1.092198 2.141795 3.462308 3.924917 3.390824 9 H 2.139779 1.091299 2.174839 3.455538 3.906923 10 C 3.703814 2.459493 1.400637 2.530516 3.798210 11 C 4.218221 3.784196 2.521480 1.395910 2.450575 12 H 3.430217 3.907266 3.480185 2.188978 1.091901 13 H 2.181337 3.400982 3.960242 3.458417 2.141500 14 H 4.868544 4.656069 3.498845 2.177065 2.702279 15 O 5.625887 4.803266 3.400026 3.123436 4.333516 16 S 5.784062 4.711588 3.336234 3.551095 4.965247 17 O 6.119849 5.071157 3.727828 3.843698 5.276706 18 H 4.879986 4.206133 2.830401 2.176924 3.434983 19 H 4.114635 2.921263 2.119527 3.175610 4.301993 6 7 8 9 10 6 C 0.000000 7 H 4.981159 0.000000 8 H 2.179520 5.047163 0.000000 9 H 3.438667 2.822214 2.495294 0.000000 10 C 4.247884 1.076113 4.592605 2.643456 0.000000 11 C 3.690020 3.752056 5.303101 4.666252 3.056449 12 H 2.139460 5.515258 4.308192 4.997776 4.666774 13 H 1.088213 6.058141 2.468502 4.310420 5.329125 14 H 4.050704 4.821835 5.930361 5.610055 4.089007 15 O 5.425687 3.598098 6.682400 5.369055 2.925945 16 S 5.895723 2.659311 6.787362 5.037441 2.400000 17 O 6.220915 2.869695 7.111876 5.395120 2.984592 18 H 4.574182 3.383006 5.949382 4.921005 2.935979 19 H 4.690116 1.780876 4.929121 2.963679 1.080510 11 12 13 14 15 11 C 0.000000 12 H 2.635284 0.000000 13 H 4.578382 2.502018 0.000000 14 H 1.082658 2.425739 4.761841 0.000000 15 O 2.406635 4.590766 6.380619 2.845468 0.000000 16 S 3.014308 5.439377 6.940794 3.756981 1.452097 17 O 3.127305 5.721458 7.258500 3.873619 2.501193 18 H 1.087784 3.695980 5.518081 1.833054 2.162918 19 H 3.706891 5.137916 5.726462 4.635203 2.999906 16 17 18 19 16 S 0.000000 17 O 1.446941 0.000000 18 H 2.348298 2.116256 0.000000 19 H 2.613916 3.590253 3.675417 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 3.216293 -0.803226 0.022340 2 6 0 2.018314 -1.444297 0.055180 3 6 0 0.754321 -0.722983 0.059451 4 6 0 0.837895 0.733235 0.162760 5 6 0 2.139589 1.367333 -0.045000 6 6 0 3.282313 0.637126 -0.067288 7 1 0 -0.804124 -2.155010 0.495689 8 1 0 4.158206 -1.355934 0.036770 9 1 0 1.958621 -2.533944 0.061478 10 6 0 -0.427621 -1.427507 -0.202167 11 6 0 -0.255550 1.556272 0.437627 12 1 0 2.157975 2.456619 -0.118246 13 1 0 4.262033 1.103146 -0.152030 14 1 0 -0.228084 2.627604 0.283870 15 8 0 -2.057414 0.867334 -1.001310 16 16 0 -2.537608 -0.285316 -0.260098 17 8 0 -2.762257 -0.166608 1.164360 18 1 0 -1.147260 1.181695 0.935443 19 1 0 -0.591598 -1.740649 -1.223223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3071942 0.5855389 0.5102789 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 332.4424330984 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.010864 0.007364 -0.004897 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667197282910E-01 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 1.0020 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 -0.001772643 0.003861613 0.001234638 2 6 0.003875163 0.003501675 -0.003997190 3 6 0.000031619 0.001723667 0.007000264 4 6 0.014778391 0.017576904 -0.000070438 5 6 0.005592168 -0.000667389 -0.002279253 6 6 -0.000559907 -0.002998871 -0.000719380 7 1 -0.003054696 -0.001333188 0.000891798 8 1 -0.000246705 -0.000367450 0.000431305 9 1 0.000555496 -0.000159419 -0.000439559 10 6 0.023927168 0.015244807 -0.003944040 11 6 -0.023764321 -0.023996409 0.002263752 12 1 -0.000159815 -0.000203679 0.000507005 13 1 0.000053418 0.000108439 0.000659457 14 1 -0.000461958 0.000670699 0.000421583 15 8 -0.007306470 0.010471290 0.006174307 16 16 -0.009900653 -0.026444916 0.003626443 17 8 0.000592500 -0.000364872 -0.005605774 18 1 -0.001640012 0.003930748 -0.004893722 19 1 -0.000538742 -0.000553648 -0.001261196 ------------------------------------------------------------------- Cartesian Forces: Max 0.026444916 RMS 0.008119005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031313067 RMS 0.004665632 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03023 0.00107 0.00575 0.01015 0.01161 Eigenvalues --- 0.01259 0.01623 0.01858 0.01915 0.02307 Eigenvalues --- 0.02574 0.02760 0.02814 0.02872 0.03027 Eigenvalues --- 0.03128 0.04837 0.05074 0.05142 0.05752 Eigenvalues --- 0.07478 0.08363 0.09569 0.09920 0.10914 Eigenvalues --- 0.10921 0.11075 0.11857 0.14964 0.15232 Eigenvalues --- 0.15618 0.23623 0.23770 0.24112 0.24899 Eigenvalues --- 0.26289 0.26385 0.27406 0.28075 0.28459 Eigenvalues --- 0.33203 0.34821 0.38122 0.47357 0.48965 Eigenvalues --- 0.52245 0.52470 0.53339 0.688891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D41 1 0.35737 0.35565 0.34623 0.34451 -0.23204 D42 D18 D39 D40 D21 1 -0.22681 0.22607 -0.22240 -0.21717 0.21493 RFO step: Lambda0=5.385030131D-04 Lambda=-1.21512517D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13122901 RMS(Int)= 0.00806895 Iteration 2 RMS(Cart)= 0.00983620 RMS(Int)= 0.00249993 Iteration 3 RMS(Cart)= 0.00003488 RMS(Int)= 0.00249970 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00249970 Iteration 1 RMS(Cart)= 0.00045163 RMS(Int)= 0.00011605 Iteration 2 RMS(Cart)= 0.00004505 RMS(Int)= 0.00012111 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00012214 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00012224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56836 0.00182 0.00000 0.00829 0.00893 2.57729 R2 2.72999 -0.00365 0.00000 -0.00886 -0.00718 2.72281 R3 2.06395 0.00039 0.00000 0.00182 0.00182 2.06577 R4 2.75018 -0.00368 0.00000 -0.01103 -0.01203 2.73815 R5 2.06226 0.00026 0.00000 0.00207 0.00207 2.06433 R6 2.76329 -0.00346 0.00000 -0.00713 -0.00944 2.75384 R7 2.64682 0.00071 0.00000 0.01364 0.01495 2.66177 R8 2.76421 -0.00482 0.00000 -0.00535 -0.00613 2.75808 R9 2.63789 -0.03131 0.00000 -0.09818 -0.09846 2.53942 R10 2.56301 -0.00005 0.00000 0.00375 0.00468 2.56770 R11 2.06339 -0.00012 0.00000 0.00109 0.00109 2.06448 R12 2.05642 0.00005 0.00000 0.00025 0.00025 2.05668 R13 2.03356 -0.00104 0.00000 -0.00778 -0.00778 2.02578 R14 4.53534 -0.02392 0.00000 0.00000 0.00000 4.53534 R15 2.04187 -0.00107 0.00000 0.00261 0.00261 2.04448 R16 2.04593 0.00079 0.00000 0.01374 0.01374 2.05966 R17 4.54788 0.00456 0.00000 0.00000 0.00000 4.54788 R18 2.05561 -0.00004 0.00000 0.00407 0.00407 2.05969 R19 2.74407 0.01475 0.00000 0.04608 0.04835 2.79241 R20 2.73432 0.00550 0.00000 0.01101 0.01101 2.74534 A1 2.10838 -0.00054 0.00000 -0.00213 -0.00244 2.10593 A2 2.11898 0.00014 0.00000 -0.00326 -0.00313 2.11585 A3 2.05551 0.00039 0.00000 0.00520 0.00534 2.06085 A4 2.13157 0.00139 0.00000 0.00442 0.00114 2.13271 A5 2.11685 -0.00016 0.00000 -0.00360 -0.00241 2.11444 A6 2.03461 -0.00125 0.00000 -0.00151 -0.00024 2.03437 A7 2.03102 -0.00245 0.00000 -0.01409 -0.01532 2.01570 A8 2.07494 -0.00193 0.00000 -0.00889 -0.00548 2.06946 A9 2.16802 0.00438 0.00000 0.02299 0.02078 2.18880 A10 2.06295 0.00254 0.00000 -0.00059 -0.00089 2.06207 A11 2.16073 -0.00057 0.00000 -0.00783 -0.01421 2.14653 A12 2.05946 -0.00197 0.00000 0.00877 0.01461 2.07407 A13 2.11614 0.00021 0.00000 -0.00068 -0.00331 2.11283 A14 2.04538 0.00019 0.00000 0.00435 0.00571 2.05110 A15 2.11976 -0.00038 0.00000 -0.00360 -0.00239 2.11737 A16 2.09124 -0.00133 0.00000 -0.00611 -0.00615 2.08509 A17 2.06343 0.00085 0.00000 0.00686 0.00686 2.07029 A18 2.12852 0.00048 0.00000 -0.00074 -0.00074 2.12779 A19 2.11083 0.00033 0.00000 0.00260 -0.00358 2.10725 A20 2.10251 0.00202 0.00000 0.01502 0.01088 2.11339 A21 2.03795 -0.00255 0.00000 -0.04248 -0.04143 1.99652 A22 1.60060 0.00151 0.00000 0.12395 0.12506 1.72565 A23 1.94313 0.00015 0.00000 0.00351 0.00596 1.94909 A24 1.55249 -0.00043 0.00000 -0.08907 -0.09297 1.45952 A25 2.13602 -0.00101 0.00000 0.00918 0.01074 2.14675 A26 1.87545 -0.00291 0.00000 -0.09136 -0.09404 1.78141 A27 2.12847 0.00195 0.00000 0.03924 0.03976 2.16822 A28 1.78990 0.00114 0.00000 0.02567 0.02949 1.81938 A29 2.01146 -0.00120 0.00000 -0.05366 -0.05627 1.95518 A30 1.11664 0.00479 0.00000 0.11656 0.11637 1.23301 A31 1.74125 0.00487 0.00000 0.12295 0.12178 1.86303 A32 1.67032 -0.00621 0.00000 -0.05194 -0.05318 1.61714 A33 1.72316 -0.00091 0.00000 0.02445 0.02270 1.74586 A34 2.08143 -0.00082 0.00000 -0.02095 -0.01751 2.06392 D1 -0.04616 0.00099 0.00000 0.04406 0.04441 -0.00176 D2 3.07579 -0.00008 0.00000 0.00054 -0.00012 3.07566 D3 3.12306 0.00108 0.00000 0.05234 0.05295 -3.10718 D4 -0.03818 0.00001 0.00000 0.00882 0.00842 -0.02976 D5 0.06350 0.00034 0.00000 0.03431 0.03510 0.09860 D6 -3.07751 0.00011 0.00000 0.02762 0.02762 -3.04988 D7 -3.10474 0.00025 0.00000 0.02620 0.02670 -3.07804 D8 0.03744 0.00002 0.00000 0.01951 0.01922 0.05666 D9 -0.10417 -0.00162 0.00000 -0.11980 -0.12109 -0.22526 D10 2.89826 -0.00126 0.00000 -0.11778 -0.11954 2.77872 D11 3.05619 -0.00061 0.00000 -0.07818 -0.07846 2.97773 D12 -0.22456 -0.00025 0.00000 -0.07616 -0.07692 -0.30147 D13 0.23272 0.00143 0.00000 0.12039 0.12260 0.35532 D14 -2.91846 0.00192 0.00000 0.16418 0.16725 -2.75121 D15 -2.76146 0.00165 0.00000 0.12130 0.12354 -2.63792 D16 0.37055 0.00213 0.00000 0.16510 0.16819 0.53874 D17 1.19206 -0.00276 0.00000 -0.16671 -0.16315 1.02891 D18 -3.11650 0.00159 0.00000 0.03142 0.03720 -3.07931 D19 -1.26930 0.00048 0.00000 -0.11053 -0.10780 -1.37710 D20 -2.10039 -0.00300 0.00000 -0.16796 -0.16480 -2.26520 D21 -0.12578 0.00135 0.00000 0.03017 0.03555 -0.09023 D22 1.72143 0.00024 0.00000 -0.11178 -0.10945 1.61198 D23 -0.22627 -0.00046 0.00000 -0.05105 -0.05230 -0.27857 D24 2.98054 -0.00073 0.00000 -0.05215 -0.05245 2.92809 D25 2.92434 -0.00092 0.00000 -0.09217 -0.09490 2.82944 D26 -0.15203 -0.00119 0.00000 -0.09327 -0.09504 -0.24708 D27 -2.88579 0.00021 0.00000 -0.12305 -0.12251 -3.00830 D28 -0.82657 -0.00150 0.00000 -0.16234 -0.15665 -0.98322 D29 0.39105 0.00277 0.00000 -0.07043 -0.07110 0.31996 D30 0.24623 0.00071 0.00000 -0.07939 -0.07765 0.16859 D31 2.30546 -0.00100 0.00000 -0.11868 -0.11179 2.19367 D32 -2.76010 0.00328 0.00000 -0.02677 -0.02623 -2.78634 D33 0.07580 -0.00089 0.00000 -0.02985 -0.03028 0.04551 D34 -3.06640 -0.00065 0.00000 -0.02290 -0.02255 -3.08895 D35 -3.13380 -0.00059 0.00000 -0.02840 -0.02983 3.11956 D36 0.00718 -0.00035 0.00000 -0.02145 -0.02209 -0.01491 D37 0.74000 -0.00550 0.00000 -0.18999 -0.18791 0.55209 D38 -1.36860 -0.00298 0.00000 -0.16106 -0.16156 -1.53017 D39 2.97233 -0.00292 0.00000 -0.08399 -0.07661 2.89572 D40 0.86372 -0.00041 0.00000 -0.05506 -0.05026 0.81347 D41 -1.36807 -0.00280 0.00000 -0.08369 -0.08173 -1.44981 D42 2.80651 -0.00028 0.00000 -0.05476 -0.05538 2.75113 D43 1.40047 0.00154 0.00000 0.05403 0.04795 1.44843 D44 -2.61060 -0.00060 0.00000 0.02943 0.02674 -2.58386 D45 -0.65264 -0.00224 0.00000 -0.03669 -0.03376 -0.68639 D46 -0.97132 0.00346 0.00000 0.06877 0.07145 -0.89987 D47 0.83235 -0.00152 0.00000 0.06131 0.06333 0.89568 Item Value Threshold Converged? Maximum Force 0.029987 0.000450 NO RMS Force 0.003974 0.000300 NO Maximum Displacement 0.460456 0.001800 NO RMS Displacement 0.132487 0.001200 NO Predicted change in Energy=-8.643925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964319 -0.930051 -0.165177 2 6 0 -1.716588 -1.453442 -0.336340 3 6 0 -0.518214 -0.648085 -0.214675 4 6 0 -0.731030 0.793364 -0.190824 5 6 0 -2.057743 1.287701 0.163637 6 6 0 -3.139041 0.464988 0.150073 7 1 0 1.084570 -2.036277 -0.639699 8 1 0 -3.856321 -1.558728 -0.229173 9 1 0 -1.571406 -2.521298 -0.515034 10 6 0 0.706446 -1.296532 0.037777 11 6 0 0.224924 1.679565 -0.517342 12 1 0 -2.158271 2.354092 0.378595 13 1 0 -4.141866 0.829260 0.364892 14 1 0 0.107511 2.755057 -0.385158 15 8 0 1.998833 1.087009 0.997258 16 16 0 2.724330 -0.043580 0.381659 17 8 0 3.173814 0.094458 -0.992913 18 1 0 1.120125 1.433259 -1.088231 19 1 0 0.853864 -1.586983 1.069473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363842 0.000000 3 C 2.462801 1.448967 0.000000 4 C 2.821064 2.457771 1.457270 0.000000 5 C 2.418351 2.807174 2.502107 1.459513 0.000000 6 C 1.440849 2.437282 2.870664 2.454090 1.358766 7 H 4.224028 2.877189 2.162554 3.391868 4.644170 8 H 1.093159 2.145000 3.460122 3.911682 3.389888 9 H 2.143518 1.092394 2.169875 3.434870 3.899435 10 C 3.694592 2.456762 1.408547 2.546814 3.786138 11 C 4.135866 3.690253 2.462075 1.343805 2.414095 12 H 3.425055 3.899171 3.472006 2.190234 1.092476 13 H 2.182376 3.403590 3.955920 3.455996 2.143418 14 H 4.802557 4.587068 3.464386 2.142231 2.672571 15 O 5.482031 4.694330 3.288595 2.991641 4.146204 16 S 5.783216 4.714338 3.351884 3.601073 4.968709 17 O 6.277854 5.171375 3.845529 4.047175 5.489137 18 H 4.808321 4.116470 2.789130 2.154433 3.418656 19 H 4.066257 2.932809 2.100753 3.125107 4.190681 6 7 8 9 10 6 C 0.000000 7 H 4.971817 0.000000 8 H 2.180309 4.980863 0.000000 9 H 3.437696 2.702776 2.495815 0.000000 10 C 4.231233 1.071996 4.578083 2.644666 0.000000 11 C 3.638254 3.815947 5.217867 4.568813 3.065481 12 H 2.140758 5.552323 4.308470 4.991233 4.652937 13 H 1.088347 6.044513 2.477283 4.313672 5.303972 14 H 4.008864 4.896562 5.860464 5.538552 4.117399 15 O 5.244271 3.642859 6.541169 5.296557 2.876133 16 S 5.889940 2.775397 6.780395 5.039493 2.400000 17 O 6.426185 3.004952 7.262171 5.439455 3.014147 18 H 4.539982 3.498589 5.869837 4.817823 2.981742 19 H 4.582486 1.782235 4.886013 3.043936 1.081893 11 12 13 14 15 11 C 0.000000 12 H 2.633877 0.000000 13 H 4.535439 2.501989 0.000000 14 H 1.089927 2.424431 4.725302 0.000000 15 O 2.406635 4.389734 6.178552 2.875857 0.000000 16 S 3.166144 5.439544 6.921472 3.907444 1.477680 17 O 3.381522 5.951312 7.476814 4.104920 2.515257 18 H 1.089939 3.707748 5.492261 1.807443 2.289384 19 H 3.685632 5.008228 5.593924 4.639645 2.909708 16 17 18 19 16 S 0.000000 17 O 1.452770 0.000000 18 H 2.629659 2.453388 0.000000 19 H 2.520679 3.530276 3.721350 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 3.192049 -0.845440 0.004176 2 6 0 1.979551 -1.453353 0.146848 3 6 0 0.735637 -0.710769 0.119448 4 6 0 0.866886 0.736745 0.224869 5 6 0 2.155894 1.337001 -0.104265 6 6 0 3.281580 0.580237 -0.184173 7 1 0 -0.777398 -2.222029 0.441098 8 1 0 4.119010 -1.424806 -0.004566 9 1 0 1.898249 -2.539626 0.228865 10 6 0 -0.455977 -1.403154 -0.171525 11 6 0 -0.129894 1.532931 0.647161 12 1 0 2.191922 2.422538 -0.221792 13 1 0 4.257576 1.019794 -0.380945 14 1 0 -0.075735 2.620964 0.612608 15 8 0 -1.900141 0.979203 -0.886299 16 16 0 -2.547771 -0.242660 -0.365564 17 8 0 -2.974501 -0.256372 1.023051 18 1 0 -0.997377 1.184481 1.207538 19 1 0 -0.609145 -1.606594 -1.223021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3200777 0.5816686 0.5063277 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 332.1034033056 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.016388 0.005063 0.008594 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611987915828E-01 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 1.0018 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 0.004715166 -0.004163243 -0.000063563 2 6 -0.005676722 -0.002049680 -0.011024817 3 6 0.010306214 -0.011873679 0.007859346 4 6 -0.010310530 -0.006636029 0.012046137 5 6 -0.007512213 -0.000257413 0.000179960 6 6 0.002334342 0.004769927 -0.000686785 7 1 -0.004577921 -0.004728467 0.000133897 8 1 0.000563738 -0.000023651 0.000833610 9 1 -0.000515873 0.000121393 -0.000622218 10 6 0.001364112 0.013243304 -0.000569275 11 6 0.012854083 0.014223226 -0.012617807 12 1 0.000427708 -0.000529876 0.001061146 13 1 0.000233862 -0.000169570 0.000337097 14 1 0.000204334 -0.000607791 0.001290299 15 8 0.008819735 -0.010181867 -0.003504648 16 16 -0.021385330 0.007423239 -0.002985914 17 8 -0.002216276 -0.002992599 0.005113492 18 1 0.003170689 -0.001929462 0.002805998 19 1 0.007200882 0.006362235 0.000414044 ------------------------------------------------------------------- Cartesian Forces: Max 0.021385330 RMS 0.006635388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020283878 RMS 0.003917008 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04307 0.00222 0.00647 0.01022 0.01161 Eigenvalues --- 0.01260 0.01615 0.01806 0.01931 0.02303 Eigenvalues --- 0.02574 0.02752 0.02841 0.02984 0.03028 Eigenvalues --- 0.03325 0.04858 0.05091 0.05189 0.05777 Eigenvalues --- 0.08225 0.08368 0.09528 0.09936 0.10863 Eigenvalues --- 0.10916 0.11056 0.11649 0.14868 0.15020 Eigenvalues --- 0.15604 0.23621 0.23764 0.24097 0.25035 Eigenvalues --- 0.26277 0.26379 0.27372 0.28076 0.28455 Eigenvalues --- 0.33226 0.35359 0.39227 0.47626 0.49207 Eigenvalues --- 0.52193 0.52301 0.53382 0.689651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 D14 1 0.38698 0.38069 0.36148 0.35519 -0.19318 D18 A24 A22 D16 D21 1 0.18325 0.17862 -0.17067 -0.16468 0.15775 RFO step: Lambda0=4.439710831D-03 Lambda=-5.90254918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05753713 RMS(Int)= 0.00297607 Iteration 2 RMS(Cart)= 0.00309117 RMS(Int)= 0.00084450 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00084448 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084448 Iteration 1 RMS(Cart)= 0.00012333 RMS(Int)= 0.00003315 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00003466 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00003498 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57729 -0.00422 0.00000 -0.01207 -0.01212 2.56517 R2 2.72281 0.00399 0.00000 0.01020 0.01015 2.73296 R3 2.06577 -0.00050 0.00000 -0.00038 -0.00038 2.06539 R4 2.73815 0.00334 0.00000 0.00947 0.00947 2.74762 R5 2.06433 -0.00009 0.00000 -0.00066 -0.00066 2.06367 R6 2.75384 0.00566 0.00000 0.01064 0.01041 2.76425 R7 2.66177 -0.01121 0.00000 -0.04387 -0.04447 2.61730 R8 2.75808 0.00365 0.00000 0.00339 0.00348 2.76156 R9 2.53942 0.02028 0.00000 0.02279 0.02267 2.56209 R10 2.56770 -0.00289 0.00000 -0.01000 -0.00996 2.55773 R11 2.06448 -0.00035 0.00000 -0.00118 -0.00118 2.06330 R12 2.05668 -0.00021 0.00000 -0.00032 -0.00032 2.05636 R13 2.02578 0.00156 0.00000 0.00757 0.00757 2.03335 R14 4.53534 -0.01383 0.00000 0.00000 0.00000 4.53534 R15 2.04448 -0.00033 0.00000 0.00013 0.00013 2.04461 R16 2.05966 -0.00047 0.00000 -0.00604 -0.00604 2.05362 R17 4.54788 -0.00254 0.00000 0.00000 0.00000 4.54788 R18 2.05969 0.00157 0.00000 0.00167 0.00167 2.06136 R19 2.79241 -0.01497 0.00000 -0.02771 -0.02784 2.76457 R20 2.74534 -0.00581 0.00000 -0.01086 -0.01086 2.73448 A1 2.10593 0.00178 0.00000 0.00537 0.00525 2.11118 A2 2.11585 -0.00109 0.00000 -0.00035 -0.00031 2.11554 A3 2.06085 -0.00069 0.00000 -0.00466 -0.00463 2.05622 A4 2.13271 -0.00170 0.00000 -0.00550 -0.00554 2.12717 A5 2.11444 0.00033 0.00000 0.00603 0.00606 2.12050 A6 2.03437 0.00131 0.00000 -0.00041 -0.00040 2.03397 A7 2.01570 0.00043 0.00000 -0.00253 -0.00238 2.01332 A8 2.06946 0.00304 0.00000 0.02705 0.02783 2.09729 A9 2.18880 -0.00317 0.00000 -0.01690 -0.01944 2.16936 A10 2.06207 -0.00122 0.00000 0.00098 0.00077 2.06284 A11 2.14653 -0.00340 0.00000 -0.01608 -0.01608 2.13044 A12 2.07407 0.00460 0.00000 0.01439 0.01439 2.08847 A13 2.11283 -0.00112 0.00000 -0.00277 -0.00266 2.11017 A14 2.05110 0.00039 0.00000 -0.00297 -0.00310 2.04800 A15 2.11737 0.00075 0.00000 0.00674 0.00664 2.12401 A16 2.08509 0.00144 0.00000 0.00250 0.00249 2.08758 A17 2.07029 -0.00075 0.00000 -0.00460 -0.00459 2.06570 A18 2.12779 -0.00070 0.00000 0.00210 0.00210 2.12989 A19 2.10725 -0.00415 0.00000 -0.00084 0.00033 2.10759 A20 2.11339 0.00330 0.00000 0.01164 0.00910 2.12249 A21 1.99652 0.00423 0.00000 0.04113 0.04012 2.03664 A22 1.72565 0.00222 0.00000 -0.03578 -0.03578 1.68988 A23 1.94909 0.00053 0.00000 -0.01568 -0.01627 1.93281 A24 1.45952 -0.00663 0.00000 -0.01235 -0.01084 1.44868 A25 2.14675 0.00089 0.00000 -0.00545 -0.00653 2.14022 A26 1.78141 -0.00116 0.00000 0.02551 0.02484 1.80625 A27 2.16822 -0.00117 0.00000 -0.01904 -0.01936 2.14887 A28 1.81938 -0.00006 0.00000 -0.07680 -0.07622 1.74316 A29 1.95518 0.00079 0.00000 0.03697 0.03551 1.99069 A30 1.23301 -0.00195 0.00000 -0.02091 -0.02053 1.21248 A31 1.86303 -0.00564 0.00000 -0.02905 -0.03171 1.83132 A32 1.61714 0.00744 0.00000 0.08155 0.07995 1.69709 A33 1.74586 -0.00308 0.00000 -0.09350 -0.09294 1.65292 A34 2.06392 0.00157 0.00000 0.01071 0.01229 2.07621 D1 -0.00176 0.00127 0.00000 0.02011 0.02009 0.01833 D2 3.07566 0.00037 0.00000 0.02222 0.02249 3.09815 D3 -3.10718 0.00131 0.00000 0.00825 0.00809 -3.09909 D4 -0.02976 0.00041 0.00000 0.01037 0.01050 -0.01926 D5 0.09860 0.00014 0.00000 -0.00101 -0.00123 0.09738 D6 -3.04988 0.00020 0.00000 -0.00070 -0.00074 -3.05062 D7 -3.07804 0.00009 0.00000 0.01055 0.01045 -3.06759 D8 0.05666 0.00015 0.00000 0.01087 0.01094 0.06759 D9 -0.22526 -0.00199 0.00000 -0.02288 -0.02252 -0.24779 D10 2.77872 -0.00013 0.00000 0.03210 0.03270 2.81142 D11 2.97773 -0.00110 0.00000 -0.02514 -0.02505 2.95268 D12 -0.30147 0.00076 0.00000 0.02984 0.03017 -0.27130 D13 0.35532 0.00148 0.00000 0.00948 0.00901 0.36433 D14 -2.75121 0.00232 0.00000 0.03317 0.03181 -2.71940 D15 -2.63792 -0.00111 0.00000 -0.05385 -0.05311 -2.69103 D16 0.53874 -0.00027 0.00000 -0.03017 -0.03032 0.50842 D17 1.02891 -0.00560 0.00000 0.10213 0.10178 1.13069 D18 -3.07931 -0.00295 0.00000 0.05608 0.05452 -3.02479 D19 -1.37710 -0.00687 0.00000 0.07394 0.07299 -1.30411 D20 -2.26520 -0.00315 0.00000 0.16482 0.16416 -2.10104 D21 -0.09023 -0.00050 0.00000 0.11877 0.11689 0.02666 D22 1.61198 -0.00442 0.00000 0.13663 0.13537 1.74735 D23 -0.27857 -0.00007 0.00000 0.00827 0.00856 -0.27002 D24 2.92809 -0.00052 0.00000 -0.00919 -0.00913 2.91896 D25 2.82944 -0.00104 0.00000 -0.01502 -0.01430 2.81515 D26 -0.24708 -0.00148 0.00000 -0.03248 -0.03198 -0.27906 D27 -3.00830 0.00040 0.00000 0.02750 0.02811 -2.98020 D28 -0.98322 -0.00015 0.00000 -0.05543 -0.05469 -1.03791 D29 0.31996 -0.00330 0.00000 -0.06489 -0.06473 0.25523 D30 0.16859 0.00136 0.00000 0.05160 0.05150 0.22009 D31 2.19367 0.00081 0.00000 -0.03133 -0.03130 2.16237 D32 -2.78634 -0.00235 0.00000 -0.04079 -0.04133 -2.82767 D33 0.04551 -0.00034 0.00000 -0.01244 -0.01241 0.03311 D34 -3.08895 -0.00040 0.00000 -0.01274 -0.01289 -3.10183 D35 3.11956 0.00010 0.00000 0.00531 0.00567 3.12523 D36 -0.01491 0.00005 0.00000 0.00501 0.00519 -0.00971 D37 0.55209 0.00246 0.00000 -0.13400 -0.13677 0.41532 D38 -1.53017 -0.00039 0.00000 -0.14940 -0.14909 -1.67926 D39 2.89572 0.00144 0.00000 -0.16138 -0.16403 2.73168 D40 0.81347 -0.00141 0.00000 -0.17678 -0.17636 0.63710 D41 -1.44981 0.00102 0.00000 -0.17668 -0.17900 -1.62881 D42 2.75113 -0.00183 0.00000 -0.19209 -0.19133 2.55980 D43 1.44843 -0.00138 0.00000 -0.04624 -0.04584 1.40259 D44 -2.58386 -0.00098 0.00000 -0.07659 -0.07674 -2.66060 D45 -0.68639 -0.00041 0.00000 -0.01826 -0.01722 -0.70361 D46 -0.89987 -0.00213 0.00000 0.09288 0.09220 -0.80767 D47 0.89568 -0.00122 0.00000 0.03320 0.03297 0.92865 Item Value Threshold Converged? Maximum Force 0.020875 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.241877 0.001800 NO RMS Displacement 0.057771 0.001200 NO Predicted change in Energy=-1.201109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968521 -0.934281 -0.144939 2 6 0 -1.731217 -1.463533 -0.322657 3 6 0 -0.526495 -0.659698 -0.193999 4 6 0 -0.737163 0.787810 -0.186197 5 6 0 -2.065126 1.290345 0.159529 6 6 0 -3.140758 0.468784 0.160496 7 1 0 1.128086 -1.908282 -0.745039 8 1 0 -3.864842 -1.556780 -0.205463 9 1 0 -1.588605 -2.529204 -0.513889 10 6 0 0.699696 -1.270963 0.008676 11 6 0 0.235757 1.658742 -0.551032 12 1 0 -2.158210 2.357590 0.370390 13 1 0 -4.143339 0.830776 0.379417 14 1 0 0.143394 2.732504 -0.411428 15 8 0 2.016671 1.192635 0.999123 16 16 0 2.681206 0.004495 0.463458 17 8 0 3.133878 0.014648 -0.910902 18 1 0 1.137684 1.355614 -1.084454 19 1 0 0.887521 -1.667424 0.997707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357428 0.000000 3 C 2.457904 1.453980 0.000000 4 C 2.818911 2.464815 1.462779 0.000000 5 C 2.420286 2.815643 2.508991 1.461354 0.000000 6 C 1.446219 2.440101 2.869409 2.449335 1.353494 7 H 4.253349 2.924349 2.144817 3.325713 4.609344 8 H 1.092960 2.138875 3.456798 3.908945 3.387967 9 H 2.141044 1.092045 2.173812 3.440191 3.907623 10 C 3.686836 2.460935 1.385014 2.518151 3.771908 11 C 4.141989 3.697261 2.466508 1.355802 2.436119 12 H 3.429079 3.906868 3.476357 2.189377 1.091851 13 H 2.184164 3.402219 3.953717 3.453086 2.139749 14 H 4.816673 4.596604 3.464543 2.146612 2.698772 15 O 5.539385 4.780063 3.364873 3.025305 4.168397 16 S 5.759414 4.716202 3.341069 3.566634 4.926809 17 O 6.223057 5.118613 3.790385 4.013469 5.459200 18 H 4.794499 4.093717 2.761138 2.155067 3.436531 19 H 4.088055 2.939851 2.105971 3.173232 4.262518 6 7 8 9 10 6 C 0.000000 7 H 4.969251 0.000000 8 H 2.182003 5.034285 0.000000 9 H 3.442660 2.796316 2.494392 0.000000 10 C 4.218869 1.076001 4.578488 2.663187 0.000000 11 C 3.650085 3.682057 5.222443 4.568212 3.018556 12 H 2.139402 5.499234 4.308886 4.998715 4.633018 13 H 1.088179 6.046053 2.473877 4.314409 5.292423 14 H 4.029538 4.755818 5.874209 5.540386 4.063706 15 O 5.275067 3.667066 6.603220 5.398083 2.963904 16 S 5.848300 2.744332 6.762823 5.060249 2.400000 17 O 6.381629 2.783590 7.207574 5.378721 2.902354 18 H 4.543284 3.281510 5.854907 4.780167 2.878484 19 H 4.635875 1.775682 4.903552 3.026349 1.081962 11 12 13 14 15 11 C 0.000000 12 H 2.658662 0.000000 13 H 4.552774 2.504393 0.000000 14 H 1.086731 2.459508 4.755847 0.000000 15 O 2.406635 4.379732 6.201670 2.805355 0.000000 16 S 3.121849 5.381975 6.874897 3.827263 1.462949 17 O 3.351366 5.927671 7.435649 4.071758 2.506791 18 H 1.090824 3.739444 5.505232 1.826856 2.267262 19 H 3.726495 5.086329 5.650915 4.679610 3.074885 16 17 18 19 16 S 0.000000 17 O 1.447025 0.000000 18 H 2.569827 2.411037 0.000000 19 H 2.509589 3.393858 3.679230 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 3.193345 -0.829461 -0.040169 2 6 0 1.998967 -1.456305 0.111947 3 6 0 0.741629 -0.726220 0.100271 4 6 0 0.858672 0.725075 0.240861 5 6 0 2.139722 1.349023 -0.083415 6 6 0 3.265222 0.606193 -0.199167 7 1 0 -0.810670 -2.133813 0.557755 8 1 0 4.129235 -1.393230 -0.069065 9 1 0 1.931285 -2.543270 0.192501 10 6 0 -0.448782 -1.394024 -0.134725 11 6 0 -0.155710 1.485848 0.720916 12 1 0 2.157263 2.436268 -0.182046 13 1 0 4.234872 1.055592 -0.403994 14 1 0 -0.136986 2.572080 0.693827 15 8 0 -1.952560 1.065335 -0.823877 16 16 0 -2.521752 -0.214148 -0.400599 17 8 0 -2.929186 -0.377828 0.978201 18 1 0 -1.018506 1.068821 1.242038 19 1 0 -0.642877 -1.696896 -1.155136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3139066 0.5867191 0.5087141 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 332.5154651920 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.016217 -0.001017 -0.003023 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612437799560E-01 A.U. after 20 cycles NFock= 19 Conv=0.77D-08 -V/T= 1.0018 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 -0.002135399 0.001328716 0.000627423 2 6 0.001801462 -0.001153802 -0.004596590 3 6 -0.006807484 0.000877308 0.000352407 4 6 -0.005895667 -0.001326792 0.004187084 5 6 0.001741886 0.001854156 0.000400340 6 6 -0.001890870 -0.002112068 -0.000737426 7 1 -0.002354165 -0.003058388 0.000309944 8 1 -0.000118578 0.000040898 0.000386409 9 1 -0.000000228 0.000098644 -0.000254750 10 6 0.021848714 0.006303388 0.006316777 11 6 0.005906742 0.003041539 -0.000409823 12 1 0.000205025 -0.000030441 0.000436216 13 1 -0.000026982 -0.000126072 0.000199597 14 1 0.000047149 0.000484591 -0.000989269 15 8 -0.001621223 -0.000602424 0.000153925 16 16 -0.016375420 -0.006294905 -0.004395720 17 8 0.002297059 -0.000979456 -0.000931575 18 1 0.001161265 0.000264737 -0.000494694 19 1 0.002216714 0.001390372 -0.000560275 ------------------------------------------------------------------- Cartesian Forces: Max 0.021848714 RMS 0.004418889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015710955 RMS 0.002167547 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03864 0.00249 0.00692 0.01024 0.01162 Eigenvalues --- 0.01268 0.01591 0.01743 0.01931 0.02303 Eigenvalues --- 0.02573 0.02771 0.02846 0.03011 0.03080 Eigenvalues --- 0.03455 0.04917 0.05142 0.05180 0.05785 Eigenvalues --- 0.08156 0.08471 0.09532 0.09940 0.10909 Eigenvalues --- 0.10921 0.11064 0.11879 0.14837 0.15089 Eigenvalues --- 0.15614 0.23622 0.23833 0.24240 0.25062 Eigenvalues --- 0.26277 0.26382 0.27393 0.28077 0.28635 Eigenvalues --- 0.33278 0.35552 0.39216 0.47682 0.49322 Eigenvalues --- 0.52267 0.52288 0.53381 0.690741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D14 1 0.38341 0.37250 0.35726 0.34636 -0.20833 A24 D16 D18 D29 D21 1 0.18309 -0.18089 0.18012 0.15791 0.15397 RFO step: Lambda0=5.323713481D-04 Lambda=-1.92247578D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05929446 RMS(Int)= 0.00269796 Iteration 2 RMS(Cart)= 0.00309585 RMS(Int)= 0.00052392 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00052392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052392 Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56517 0.00252 0.00000 0.01615 0.01617 2.58133 R2 2.73296 -0.00039 0.00000 -0.01211 -0.01204 2.72092 R3 2.06539 0.00005 0.00000 0.00011 0.00011 2.06550 R4 2.74762 0.00072 0.00000 -0.01473 -0.01478 2.73285 R5 2.06367 -0.00005 0.00000 -0.00132 -0.00132 2.06234 R6 2.76425 0.00226 0.00000 -0.00039 -0.00075 2.76350 R7 2.61730 0.00908 0.00000 0.04821 0.04785 2.66515 R8 2.76156 0.00011 0.00000 -0.01385 -0.01385 2.74771 R9 2.56209 0.00651 0.00000 0.02623 0.02635 2.58844 R10 2.55773 0.00270 0.00000 0.01599 0.01606 2.57379 R11 2.06330 0.00004 0.00000 -0.00104 -0.00104 2.06226 R12 2.05636 0.00002 0.00000 -0.00015 -0.00015 2.05621 R13 2.03335 0.00066 0.00000 0.00488 0.00488 2.03822 R14 4.53534 -0.01571 0.00000 0.00000 0.00000 4.53534 R15 2.04461 -0.00064 0.00000 -0.00841 -0.00841 2.03620 R16 2.05362 0.00035 0.00000 -0.00041 -0.00041 2.05321 R17 4.54788 -0.00264 0.00000 0.00000 0.00000 4.54788 R18 2.06136 0.00113 0.00000 0.00467 0.00467 2.06603 R19 2.76457 -0.00002 0.00000 0.00127 0.00163 2.76620 R20 2.73448 0.00160 0.00000 -0.00158 -0.00158 2.73290 A1 2.11118 0.00016 0.00000 0.00081 0.00072 2.11190 A2 2.11554 0.00009 0.00000 -0.00372 -0.00367 2.11187 A3 2.05622 -0.00026 0.00000 0.00298 0.00302 2.05925 A4 2.12717 -0.00024 0.00000 -0.00656 -0.00677 2.12039 A5 2.12050 0.00012 0.00000 -0.00055 -0.00045 2.12005 A6 2.03397 0.00009 0.00000 0.00660 0.00668 2.04065 A7 2.01332 -0.00028 0.00000 0.00008 -0.00002 2.01330 A8 2.09729 0.00110 0.00000 0.01214 0.01266 2.10995 A9 2.16936 -0.00079 0.00000 -0.00696 -0.00954 2.15982 A10 2.06284 0.00034 0.00000 0.00383 0.00390 2.06674 A11 2.13044 -0.00154 0.00000 -0.01134 -0.01218 2.11826 A12 2.08847 0.00119 0.00000 0.00658 0.00720 2.09567 A13 2.11017 -0.00044 0.00000 -0.00680 -0.00695 2.10323 A14 2.04800 0.00009 0.00000 0.00694 0.00697 2.05496 A15 2.12401 0.00035 0.00000 0.00049 0.00052 2.12453 A16 2.08758 0.00022 0.00000 0.00057 0.00052 2.08810 A17 2.06570 -0.00021 0.00000 0.00377 0.00379 2.06949 A18 2.12989 0.00000 0.00000 -0.00432 -0.00430 2.12559 A19 2.10759 -0.00135 0.00000 -0.04420 -0.04425 2.06334 A20 2.12249 0.00024 0.00000 -0.01289 -0.01460 2.10790 A21 2.03664 0.00123 0.00000 0.01478 0.01451 2.05114 A22 1.68988 0.00175 0.00000 0.08288 0.08384 1.77372 A23 1.93281 -0.00038 0.00000 -0.00800 -0.00861 1.92421 A24 1.44868 -0.00131 0.00000 -0.01127 -0.01028 1.43841 A25 2.14022 0.00030 0.00000 -0.00104 -0.00147 2.13876 A26 1.80625 -0.00165 0.00000 -0.04337 -0.04485 1.76141 A27 2.14887 0.00030 0.00000 -0.00700 -0.00674 2.14213 A28 1.74316 0.00132 0.00000 -0.00886 -0.00838 1.73479 A29 1.99069 -0.00060 0.00000 0.00970 0.00969 2.00038 A30 1.21248 0.00030 0.00000 0.04136 0.04154 1.25402 A31 1.83132 -0.00043 0.00000 0.00138 0.00098 1.83230 A32 1.69709 0.00235 0.00000 0.00001 -0.00129 1.69580 A33 1.65292 0.00187 0.00000 0.05318 0.05194 1.70486 A34 2.07621 0.00106 0.00000 0.04407 0.04342 2.11963 D1 0.01833 0.00040 0.00000 0.02210 0.02213 0.04046 D2 3.09815 0.00000 0.00000 0.01212 0.01228 3.11044 D3 -3.09909 0.00053 0.00000 0.01825 0.01821 -3.08088 D4 -0.01926 0.00013 0.00000 0.00827 0.00836 -0.01091 D5 0.09738 0.00012 0.00000 0.00273 0.00264 0.10002 D6 -3.05062 0.00015 0.00000 0.00650 0.00646 -3.04417 D7 -3.06759 0.00000 0.00000 0.00637 0.00636 -3.06123 D8 0.06759 0.00003 0.00000 0.01013 0.01018 0.07777 D9 -0.24779 -0.00074 0.00000 -0.03633 -0.03624 -0.28402 D10 2.81142 -0.00036 0.00000 0.03068 0.03104 2.84246 D11 2.95268 -0.00037 0.00000 -0.02660 -0.02661 2.92607 D12 -0.27130 0.00002 0.00000 0.04040 0.04067 -0.23063 D13 0.36433 0.00085 0.00000 0.02967 0.02970 0.39403 D14 -2.71940 0.00079 0.00000 0.04833 0.04792 -2.67148 D15 -2.69103 0.00034 0.00000 -0.04150 -0.04093 -2.73196 D16 0.50842 0.00028 0.00000 -0.02283 -0.02271 0.48571 D17 1.13069 -0.00282 0.00000 -0.02353 -0.02290 1.10779 D18 -3.02479 -0.00125 0.00000 0.04653 0.04604 -2.97875 D19 -1.30411 -0.00197 0.00000 0.03424 0.03363 -1.27048 D20 -2.10104 -0.00236 0.00000 0.05025 0.05082 -2.05022 D21 0.02666 -0.00079 0.00000 0.12031 0.11976 0.14642 D22 1.74735 -0.00151 0.00000 0.10801 0.10735 1.85469 D23 -0.27002 -0.00038 0.00000 -0.00539 -0.00528 -0.27529 D24 2.91896 -0.00046 0.00000 -0.02031 -0.02033 2.89863 D25 2.81515 -0.00041 0.00000 -0.02421 -0.02391 2.79124 D26 -0.27906 -0.00049 0.00000 -0.03912 -0.03896 -0.31802 D27 -2.98020 -0.00013 0.00000 -0.01509 -0.01462 -2.99482 D28 -1.03791 0.00044 0.00000 -0.06091 -0.06001 -1.09792 D29 0.25523 -0.00020 0.00000 -0.03836 -0.03824 0.21699 D30 0.22009 -0.00016 0.00000 0.00394 0.00402 0.22410 D31 2.16237 0.00040 0.00000 -0.04188 -0.04137 2.12100 D32 -2.82767 -0.00023 0.00000 -0.01933 -0.01961 -2.84727 D33 0.03311 -0.00011 0.00000 -0.01094 -0.01095 0.02216 D34 -3.10183 -0.00014 0.00000 -0.01488 -0.01492 -3.11676 D35 3.12523 -0.00004 0.00000 0.00479 0.00488 3.13011 D36 -0.00971 -0.00007 0.00000 0.00086 0.00091 -0.00881 D37 0.41532 0.00082 0.00000 -0.10102 -0.10094 0.31438 D38 -1.67926 -0.00101 0.00000 -0.15638 -0.15653 -1.83579 D39 2.73168 0.00079 0.00000 -0.09300 -0.09270 2.63899 D40 0.63710 -0.00104 0.00000 -0.14836 -0.14829 0.48882 D41 -1.62881 0.00015 0.00000 -0.10920 -0.10928 -1.73808 D42 2.55980 -0.00169 0.00000 -0.16457 -0.16487 2.39493 D43 1.40259 0.00045 0.00000 0.06280 0.06263 1.46521 D44 -2.66060 0.00070 0.00000 0.04043 0.04103 -2.61956 D45 -0.70361 -0.00037 0.00000 0.05523 0.05549 -0.64812 D46 -0.80767 -0.00266 0.00000 0.00376 0.00494 -0.80273 D47 0.92865 0.00112 0.00000 0.07541 0.07637 1.00502 Item Value Threshold Converged? Maximum Force 0.008626 0.000450 NO RMS Force 0.001455 0.000300 NO Maximum Displacement 0.272003 0.001800 NO RMS Displacement 0.059996 0.001200 NO Predicted change in Energy=-8.647556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980935 -0.925720 -0.119969 2 6 0 -1.739578 -1.460640 -0.316953 3 6 0 -0.542125 -0.661642 -0.178798 4 6 0 -0.750471 0.785784 -0.189065 5 6 0 -2.064228 1.298255 0.165346 6 6 0 -3.146428 0.471545 0.185683 7 1 0 1.095386 -1.876756 -0.836879 8 1 0 -3.877209 -1.549233 -0.171072 9 1 0 -1.603221 -2.524110 -0.520594 10 6 0 0.721030 -1.270354 -0.027266 11 6 0 0.231424 1.644510 -0.606998 12 1 0 -2.152365 2.364391 0.381041 13 1 0 -4.142720 0.837338 0.425597 14 1 0 0.149920 2.722559 -0.498911 15 8 0 1.941412 1.213607 1.030730 16 16 0 2.654678 0.036469 0.532395 17 8 0 3.277816 0.028325 -0.772632 18 1 0 1.128545 1.306078 -1.132291 19 1 0 0.938686 -1.736628 0.919438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365983 0.000000 3 C 2.453771 1.446160 0.000000 4 C 2.812293 2.457866 1.462380 0.000000 5 C 2.422358 2.819487 2.505280 1.454026 0.000000 6 C 1.439848 2.442378 2.863451 2.445361 1.361990 7 H 4.246743 2.912129 2.142666 3.303932 4.590023 8 H 1.093017 2.144434 3.451183 3.902451 3.392383 9 H 2.147893 1.091343 2.170607 3.434019 3.910692 10 C 3.719128 2.484898 1.410338 2.533614 3.793747 11 C 4.142769 3.689300 2.469832 1.369743 2.446718 12 H 3.429631 3.910044 3.473206 2.186853 1.091301 13 H 2.180770 3.406930 3.946710 3.447872 2.144832 14 H 4.822426 4.593741 3.469036 2.158195 2.715203 15 O 5.489111 4.745265 3.338783 2.986163 4.098928 16 S 5.754261 4.719344 3.348537 3.560480 4.898460 17 O 6.364600 5.253465 3.926912 4.140216 5.570454 18 H 4.784720 4.067632 2.751765 2.165891 3.446408 19 H 4.135380 2.962757 2.134132 3.231810 4.335512 6 7 8 9 10 6 C 0.000000 7 H 4.955112 0.000000 8 H 2.178270 5.027651 0.000000 9 H 3.443002 2.793132 2.498714 0.000000 10 C 4.246975 1.078582 4.608933 2.686526 0.000000 11 C 3.662523 3.632987 5.222154 4.555303 3.012016 12 H 2.146903 5.478918 4.312351 5.001194 4.651288 13 H 1.088100 6.033068 2.474314 4.317831 5.320105 14 H 4.049893 4.707635 5.879919 5.531862 4.061031 15 O 5.210651 3.708648 6.552402 5.379736 2.962896 16 S 5.827721 2.822540 6.758318 5.078883 2.400000 17 O 6.510431 2.897664 7.351527 5.513889 2.962987 18 H 4.550703 3.196685 5.842458 4.744160 2.832870 19 H 4.701338 1.768853 4.941374 3.025742 1.077513 11 12 13 14 15 11 C 0.000000 12 H 2.678973 0.000000 13 H 4.566281 2.509062 0.000000 14 H 1.086515 2.490605 4.778653 0.000000 15 O 2.406635 4.301791 6.125719 2.797531 0.000000 16 S 3.123488 5.343200 6.845248 3.814772 1.463810 17 O 3.452534 6.022875 7.560067 4.137337 2.538303 18 H 1.093296 3.764913 5.516609 1.834475 2.312567 19 H 3.776549 5.163605 5.717506 4.745336 3.117970 16 17 18 19 16 S 0.000000 17 O 1.446189 0.000000 18 H 2.590786 2.526138 0.000000 19 H 2.497659 3.383739 3.674738 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 3.205965 -0.821535 -0.062680 2 6 0 2.011181 -1.458671 0.117483 3 6 0 0.759367 -0.734694 0.103479 4 6 0 0.872601 0.714959 0.259175 5 6 0 2.134778 1.351020 -0.082189 6 6 0 3.267186 0.607840 -0.224854 7 1 0 -0.767449 -2.121641 0.683330 8 1 0 4.142516 -1.383325 -0.106865 9 1 0 1.953064 -2.544322 0.212439 10 6 0 -0.466186 -1.410746 -0.069802 11 6 0 -0.146070 1.456003 0.797096 12 1 0 2.144162 2.437210 -0.187266 13 1 0 4.227008 1.064568 -0.457453 14 1 0 -0.139795 2.542494 0.800443 15 8 0 -1.887960 1.078139 -0.819978 16 16 0 -2.502103 -0.190604 -0.425184 17 8 0 -3.070920 -0.376028 0.891451 18 1 0 -0.997446 1.003972 1.312966 19 1 0 -0.690313 -1.791222 -1.052675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202920 0.5809660 0.5044885 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 331.7122675612 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002995 0.003083 0.001529 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613975311600E-01 A.U. after 21 cycles NFock= 20 Conv=0.79D-08 -V/T= 1.0018 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 0.003120952 -0.002295288 -0.001071242 2 6 -0.003598926 0.000759744 0.003008305 3 6 0.012236873 -0.004119296 -0.002290449 4 6 0.005719499 0.003663066 -0.003047610 5 6 -0.004359112 -0.002217730 0.001477568 6 6 0.002917828 0.003432653 0.000342857 7 1 0.001086251 0.000909580 0.001469776 8 1 -0.000057658 -0.000012266 -0.000261094 9 1 -0.000119377 0.000039868 0.000001099 10 6 0.004420016 0.015216603 0.002658178 11 6 0.000675419 -0.005452807 0.008069548 12 1 -0.000103754 0.000115268 -0.000220661 13 1 0.000017207 0.000068220 -0.000060323 14 1 -0.000235378 -0.000023828 -0.001110257 15 8 -0.003727579 0.000970312 -0.005535876 16 16 -0.015173677 -0.011308637 -0.002816504 17 8 -0.001368263 0.000787631 -0.000169348 18 1 -0.000616171 0.000550074 -0.000126212 19 1 -0.000834151 -0.001083167 -0.000317756 ------------------------------------------------------------------- Cartesian Forces: Max 0.015216603 RMS 0.004369827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018507541 RMS 0.002514943 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04078 -0.00107 0.00693 0.01023 0.01162 Eigenvalues --- 0.01308 0.01637 0.01926 0.02044 0.02309 Eigenvalues --- 0.02582 0.02780 0.02847 0.03012 0.03166 Eigenvalues --- 0.03428 0.04961 0.05167 0.05364 0.05854 Eigenvalues --- 0.08218 0.08506 0.09645 0.09977 0.10913 Eigenvalues --- 0.10936 0.11067 0.12029 0.14778 0.15158 Eigenvalues --- 0.15612 0.23618 0.23865 0.24586 0.25080 Eigenvalues --- 0.26277 0.26390 0.27439 0.28077 0.29165 Eigenvalues --- 0.33379 0.35798 0.39246 0.47692 0.49388 Eigenvalues --- 0.52219 0.52372 0.53381 0.692041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D18 1 0.38714 0.36929 0.36869 0.35084 0.19265 D14 A24 D21 D16 D40 1 -0.18849 0.17664 0.17420 -0.17059 -0.14882 RFO step: Lambda0=4.157398549D-05 Lambda=-2.06861636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13349501 RMS(Int)= 0.01015603 Iteration 2 RMS(Cart)= 0.01347314 RMS(Int)= 0.00246103 Iteration 3 RMS(Cart)= 0.00010468 RMS(Int)= 0.00245943 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00245943 Iteration 1 RMS(Cart)= 0.00019028 RMS(Int)= 0.00003559 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00003721 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00003763 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58133 -0.00309 0.00000 -0.02616 -0.02540 2.55593 R2 2.72092 0.00133 0.00000 0.03182 0.03340 2.75432 R3 2.06550 0.00007 0.00000 0.00141 0.00141 2.06691 R4 2.73285 0.00069 0.00000 0.02585 0.02506 2.75791 R5 2.06234 -0.00005 0.00000 0.00007 0.00007 2.06241 R6 2.76350 -0.00011 0.00000 0.01396 0.01066 2.77416 R7 2.66515 -0.01116 0.00000 -0.09590 -0.09566 2.56949 R8 2.74771 0.00145 0.00000 0.02146 0.02078 2.76849 R9 2.58844 -0.00723 0.00000 -0.03814 -0.04048 2.54796 R10 2.57379 -0.00392 0.00000 -0.02774 -0.02684 2.54695 R11 2.06226 0.00008 0.00000 0.00124 0.00124 2.06350 R12 2.05621 -0.00001 0.00000 0.00058 0.00058 2.05679 R13 2.03822 -0.00124 0.00000 0.00092 0.00092 2.03914 R14 4.53534 -0.01851 0.00000 0.00000 0.00000 4.53534 R15 2.03620 0.00002 0.00000 0.00911 0.00911 2.04531 R16 2.05321 -0.00012 0.00000 -0.00158 -0.00158 2.05163 R17 4.54788 -0.00719 0.00000 0.00000 0.00000 4.54788 R18 2.06603 -0.00062 0.00000 0.00125 0.00125 2.06728 R19 2.76620 -0.00095 0.00000 -0.02423 -0.02346 2.74274 R20 2.73290 -0.00044 0.00000 -0.00778 -0.00778 2.72513 A1 2.11190 0.00040 0.00000 0.00494 0.00468 2.11658 A2 2.11187 -0.00023 0.00000 0.00684 0.00697 2.11884 A3 2.05925 -0.00017 0.00000 -0.01184 -0.01171 2.04753 A4 2.12039 0.00025 0.00000 -0.00833 -0.01092 2.10948 A5 2.12005 -0.00025 0.00000 0.01061 0.01192 2.13197 A6 2.04065 0.00001 0.00000 -0.00300 -0.00176 2.03889 A7 2.01330 -0.00079 0.00000 -0.01972 -0.01994 1.99336 A8 2.10995 -0.00051 0.00000 0.04257 0.05007 2.16003 A9 2.15982 0.00130 0.00000 -0.02259 -0.03003 2.12979 A10 2.06674 0.00007 0.00000 -0.00742 -0.00802 2.05871 A11 2.11826 -0.00111 0.00000 -0.04531 -0.05265 2.06561 A12 2.09567 0.00104 0.00000 0.04917 0.05606 2.15173 A13 2.10323 -0.00012 0.00000 -0.00998 -0.01230 2.09093 A14 2.05496 0.00011 0.00000 -0.00808 -0.00693 2.04803 A15 2.12453 0.00000 0.00000 0.01817 0.01934 2.14387 A16 2.08810 0.00020 0.00000 0.00158 0.00147 2.08957 A17 2.06949 -0.00004 0.00000 -0.01048 -0.01043 2.05906 A18 2.12559 -0.00016 0.00000 0.00890 0.00895 2.13454 A19 2.06334 0.00071 0.00000 0.04195 0.04343 2.10677 A20 2.10790 0.00109 0.00000 -0.01436 -0.02039 2.08750 A21 2.05114 -0.00042 0.00000 0.04187 0.04154 2.09269 A22 1.77372 -0.00131 0.00000 0.01199 0.01327 1.78699 A23 1.92421 -0.00048 0.00000 -0.07185 -0.07213 1.85208 A24 1.43841 0.00013 0.00000 -0.04239 -0.03862 1.39978 A25 2.13876 0.00097 0.00000 0.02691 0.03042 2.16918 A26 1.76141 -0.00157 0.00000 -0.07014 -0.07874 1.68267 A27 2.14213 -0.00069 0.00000 -0.00542 -0.00822 2.13391 A28 1.73479 0.00130 0.00000 0.03550 0.04122 1.77600 A29 2.00038 -0.00031 0.00000 -0.02156 -0.02213 1.97825 A30 1.25402 0.00060 0.00000 0.03474 0.03663 1.29065 A31 1.83230 -0.00112 0.00000 -0.00718 -0.01340 1.81890 A32 1.69580 0.00131 0.00000 0.05676 0.05120 1.74700 A33 1.70486 -0.00125 0.00000 -0.06295 -0.06194 1.64291 A34 2.11963 -0.00094 0.00000 0.02024 0.02167 2.14130 D1 0.04046 -0.00037 0.00000 0.00723 0.00743 0.04789 D2 3.11044 -0.00018 0.00000 -0.00498 -0.00454 3.10589 D3 -3.08088 -0.00028 0.00000 0.01078 0.01072 -3.07016 D4 -0.01091 -0.00009 0.00000 -0.00144 -0.00125 -0.01216 D5 0.10002 0.00019 0.00000 0.04371 0.04347 0.14349 D6 -3.04417 0.00007 0.00000 0.04331 0.04315 -3.00102 D7 -3.06123 0.00011 0.00000 0.04048 0.04051 -3.02072 D8 0.07777 -0.00002 0.00000 0.04008 0.04019 0.11796 D9 -0.28402 0.00038 0.00000 -0.08550 -0.08467 -0.36869 D10 2.84246 -0.00035 0.00000 -0.06683 -0.06621 2.77625 D11 2.92607 0.00021 0.00000 -0.07437 -0.07388 2.85219 D12 -0.23063 -0.00052 0.00000 -0.05570 -0.05543 -0.28606 D13 0.39403 -0.00013 0.00000 0.11883 0.11856 0.51259 D14 -2.67148 -0.00016 0.00000 0.17036 0.16627 -2.50520 D15 -2.73196 0.00065 0.00000 0.09892 0.09968 -2.63228 D16 0.48571 0.00062 0.00000 0.15046 0.14740 0.63311 D17 1.10779 0.00116 0.00000 0.01887 0.01916 1.12695 D18 -2.97875 0.00106 0.00000 0.06940 0.06775 -2.91100 D19 -1.27048 0.00161 0.00000 0.03319 0.03141 -1.23907 D20 -2.05022 0.00034 0.00000 0.03925 0.03918 -2.01104 D21 0.14642 0.00024 0.00000 0.08979 0.08777 0.23419 D22 1.85469 0.00079 0.00000 0.05357 0.05143 1.90612 D23 -0.27529 -0.00027 0.00000 -0.07627 -0.07569 -0.35099 D24 2.89863 0.00009 0.00000 -0.08047 -0.08016 2.81848 D25 2.79124 -0.00034 0.00000 -0.13133 -0.13100 2.66024 D26 -0.31802 0.00002 0.00000 -0.13553 -0.13546 -0.45348 D27 -2.99482 -0.00048 0.00000 -0.21819 -0.21552 3.07285 D28 -1.09792 0.00039 0.00000 -0.21406 -0.21087 -1.30879 D29 0.21699 0.00012 0.00000 -0.21597 -0.21606 0.00093 D30 0.22410 -0.00047 0.00000 -0.16329 -0.16200 0.06211 D31 2.12100 0.00041 0.00000 -0.15916 -0.15734 1.96366 D32 -2.84727 0.00013 0.00000 -0.16108 -0.16253 -3.00981 D33 0.02216 0.00015 0.00000 -0.00719 -0.00730 0.01486 D34 -3.11676 0.00027 0.00000 -0.00675 -0.00694 -3.12369 D35 3.13011 -0.00023 0.00000 -0.00333 -0.00312 3.12698 D36 -0.00881 -0.00010 0.00000 -0.00289 -0.00276 -0.01157 D37 0.31438 -0.00036 0.00000 -0.20796 -0.20782 0.10657 D38 -1.83579 0.00059 0.00000 -0.22775 -0.22626 -2.06205 D39 2.63899 0.00026 0.00000 -0.14769 -0.14892 2.49007 D40 0.48882 0.00121 0.00000 -0.16749 -0.16736 0.32145 D41 -1.73808 -0.00012 0.00000 -0.22931 -0.23106 -1.96914 D42 2.39493 0.00083 0.00000 -0.24911 -0.24951 2.14543 D43 1.46521 -0.00131 0.00000 0.01266 0.00877 1.47398 D44 -2.61956 -0.00034 0.00000 0.03016 0.02764 -2.59193 D45 -0.64812 -0.00101 0.00000 -0.00128 -0.00335 -0.65147 D46 -0.80273 0.00022 0.00000 0.11926 0.12028 -0.68245 D47 1.00502 -0.00068 0.00000 0.08647 0.08592 1.09094 Item Value Threshold Converged? Maximum Force 0.011492 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.673857 0.001800 NO RMS Displacement 0.141065 0.001200 NO Predicted change in Energy=-1.763184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963482 -0.909806 -0.134024 2 6 0 -1.751738 -1.446596 -0.404020 3 6 0 -0.530021 -0.671665 -0.212168 4 6 0 -0.734974 0.781915 -0.198638 5 6 0 -2.023940 1.289340 0.278200 6 6 0 -3.097778 0.475131 0.299893 7 1 0 1.154396 -1.790046 -0.863119 8 1 0 -3.879396 -1.502641 -0.211251 9 1 0 -1.631508 -2.490677 -0.698210 10 6 0 0.701594 -1.227684 -0.061182 11 6 0 0.208332 1.566756 -0.757359 12 1 0 -2.069879 2.338028 0.579058 13 1 0 -4.077892 0.813843 0.630471 14 1 0 0.127284 2.644948 -0.855501 15 8 0 1.819477 1.355659 1.017899 16 16 0 2.526414 0.125237 0.713181 17 8 0 3.302909 -0.049485 -0.489360 18 1 0 1.112440 1.156395 -1.216632 19 1 0 0.947380 -1.754877 0.851561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352540 0.000000 3 C 2.446334 1.459423 0.000000 4 C 2.798632 2.458099 1.468021 0.000000 5 C 2.426708 2.832819 2.513522 1.465021 0.000000 6 C 1.457522 2.449562 2.858448 2.434233 1.347790 7 H 4.273561 2.962152 2.124094 3.259792 4.570235 8 H 1.093762 2.137108 3.450918 3.886739 3.387837 9 H 2.142805 1.091380 2.181357 3.429753 3.923763 10 C 3.679555 2.486824 1.359716 2.474088 3.725469 11 C 4.072138 3.612065 2.419283 1.348322 2.476364 12 H 3.443173 3.923140 3.472096 2.192776 1.091958 13 H 2.190281 3.404519 3.937533 3.444349 2.137502 14 H 4.765463 4.524962 3.441779 2.155423 2.784010 15 O 5.416268 4.756896 3.338150 2.886930 3.914512 16 S 5.650489 4.692693 3.291370 3.449535 4.716997 17 O 6.335145 5.244869 3.892980 4.132826 5.545892 18 H 4.696208 3.954670 2.654888 2.142309 3.476935 19 H 4.120723 2.992784 2.118391 3.220023 4.292405 6 7 8 9 10 6 C 0.000000 7 H 4.956270 0.000000 8 H 2.187184 5.083955 0.000000 9 H 3.455746 2.877385 2.503267 0.000000 10 C 4.179136 1.079067 4.591686 2.728428 0.000000 11 C 3.638653 3.489176 5.140909 4.455478 2.921791 12 H 2.145902 5.432939 4.318527 5.013978 4.561279 13 H 1.088408 6.032238 2.472649 4.320885 5.243062 14 H 4.055128 4.552383 5.802674 5.430721 3.994753 15 O 5.046807 3.725054 6.492907 5.445056 3.014588 16 S 5.650201 2.834689 6.673751 5.111100 2.400000 17 O 6.470467 2.790225 7.333110 5.509220 2.887617 18 H 4.526578 2.967869 5.744536 4.593381 2.680987 19 H 4.651944 1.727489 4.948834 3.097395 1.082332 11 12 13 14 15 11 C 0.000000 12 H 2.751566 0.000000 13 H 4.567786 2.521487 0.000000 14 H 1.085678 2.641909 4.821261 0.000000 15 O 2.406635 4.035433 5.934865 2.834680 0.000000 16 S 3.100640 5.102974 6.640623 3.816481 1.451397 17 O 3.501495 5.975666 7.515024 4.180744 2.539062 18 H 1.093956 3.840302 5.519845 1.821191 2.352178 19 H 3.764048 5.092149 5.648058 4.790101 3.234757 16 17 18 19 16 S 0.000000 17 O 1.442074 0.000000 18 H 2.605146 2.604078 0.000000 19 H 2.459131 3.202335 3.574937 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 3.176887 -0.784620 -0.106900 2 6 0 2.030114 -1.456369 0.144160 3 6 0 0.742367 -0.769714 0.132771 4 6 0 0.833079 0.683130 0.322771 5 6 0 2.045658 1.362022 -0.140956 6 6 0 3.175588 0.654378 -0.338531 7 1 0 -0.805256 -2.109791 0.699191 8 1 0 4.138940 -1.301619 -0.165896 9 1 0 2.010088 -2.538143 0.287249 10 6 0 -0.449744 -1.402141 -0.033767 11 6 0 -0.130196 1.296491 1.039611 12 1 0 1.990987 2.442914 -0.286063 13 1 0 4.103317 1.119568 -0.666475 14 1 0 -0.126575 2.352632 1.291107 15 8 0 -1.830958 1.203070 -0.660558 16 16 0 -2.419643 -0.114287 -0.503796 17 8 0 -3.101421 -0.524552 0.698884 18 1 0 -0.968497 0.748832 1.480136 19 1 0 -0.712202 -1.813016 -1.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3031553 0.5993288 0.5198871 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 333.2814546920 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999520 -0.030857 0.001611 -0.002326 Ang= -3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642954982746E-01 A.U. after 22 cycles NFock= 21 Conv=0.27D-08 -V/T= 1.0019 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 -0.006458149 0.006041326 0.002475641 2 6 0.006213404 -0.002467907 0.000901636 3 6 -0.022113657 0.009061060 -0.002917119 4 6 -0.011240397 -0.000607306 0.001159175 5 6 0.008248831 0.004028609 -0.002673448 6 6 -0.005621173 -0.008548594 -0.001037802 7 1 0.001685025 -0.000253543 -0.001142491 8 1 0.000151192 0.000440899 -0.000081363 9 1 -0.000007577 0.000468419 0.000062610 10 6 0.031064518 -0.009542146 0.010477005 11 6 0.008129414 0.008387140 0.000122920 12 1 0.000267764 -0.000432615 -0.000331917 13 1 0.000074800 -0.000317992 -0.000106251 14 1 -0.000391228 -0.000082845 0.002381501 15 8 -0.003429823 0.002538152 -0.002131609 16 16 -0.006757115 -0.010518483 -0.004307864 17 8 0.001236336 0.000619152 -0.000762443 18 1 -0.000667732 0.001312433 -0.002319217 19 1 -0.000384434 -0.000125758 0.000231035 ------------------------------------------------------------------- Cartesian Forces: Max 0.031064518 RMS 0.006696176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028323351 RMS 0.003632016 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04058 0.00119 0.00868 0.01025 0.01163 Eigenvalues --- 0.01314 0.01632 0.01925 0.02073 0.02307 Eigenvalues --- 0.02580 0.02769 0.02846 0.03014 0.03189 Eigenvalues --- 0.03436 0.04900 0.05144 0.05328 0.05897 Eigenvalues --- 0.08144 0.08569 0.09568 0.09959 0.10906 Eigenvalues --- 0.10921 0.11053 0.11822 0.14424 0.15029 Eigenvalues --- 0.15570 0.23608 0.23878 0.24809 0.25134 Eigenvalues --- 0.26257 0.26385 0.27410 0.28076 0.29771 Eigenvalues --- 0.33305 0.36219 0.39201 0.47707 0.49484 Eigenvalues --- 0.51969 0.52282 0.53341 0.693651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D22 D17 D20 D18 1 0.38884 0.37308 0.37022 0.35446 0.19541 D21 D14 A24 D40 D16 1 0.17965 -0.17457 0.17297 -0.16350 -0.16029 RFO step: Lambda0=1.049061941D-04 Lambda=-5.58061602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06982742 RMS(Int)= 0.00230230 Iteration 2 RMS(Cart)= 0.00300778 RMS(Int)= 0.00083911 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00083911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083911 Iteration 1 RMS(Cart)= 0.00007656 RMS(Int)= 0.00001162 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55593 0.00626 0.00000 0.01690 0.01704 2.57297 R2 2.75432 -0.00450 0.00000 -0.02193 -0.02157 2.73274 R3 2.06691 -0.00036 0.00000 -0.00148 -0.00148 2.06543 R4 2.75791 -0.00074 0.00000 -0.01532 -0.01552 2.74239 R5 2.06241 -0.00047 0.00000 -0.00118 -0.00118 2.06123 R6 2.77416 0.00516 0.00000 -0.00225 -0.00337 2.77079 R7 2.56949 0.02832 0.00000 0.06948 0.06943 2.63892 R8 2.76849 -0.00335 0.00000 -0.01278 -0.01290 2.75559 R9 2.54796 0.00881 0.00000 0.03150 0.03054 2.57850 R10 2.54695 0.00768 0.00000 0.01796 0.01819 2.56514 R11 2.06350 -0.00052 0.00000 -0.00137 -0.00137 2.06213 R12 2.05679 -0.00020 0.00000 -0.00069 -0.00069 2.05610 R13 2.03914 0.00169 0.00000 -0.00054 -0.00054 2.03860 R14 4.53534 -0.01030 0.00000 0.00000 0.00000 4.53534 R15 2.04531 0.00017 0.00000 -0.00696 -0.00696 2.03835 R16 2.05163 -0.00027 0.00000 -0.00037 -0.00037 2.05127 R17 4.54788 -0.00166 0.00000 0.00000 0.00000 4.54788 R18 2.06728 -0.00007 0.00000 -0.00261 -0.00261 2.06467 R19 2.74274 0.00587 0.00000 0.01126 0.01165 2.75439 R20 2.72513 0.00123 0.00000 0.00423 0.00423 2.72936 A1 2.11658 -0.00024 0.00000 -0.00430 -0.00431 2.11227 A2 2.11884 0.00037 0.00000 -0.00270 -0.00269 2.11615 A3 2.04753 -0.00013 0.00000 0.00702 0.00702 2.05456 A4 2.10948 0.00024 0.00000 0.00561 0.00502 2.11450 A5 2.13197 -0.00006 0.00000 -0.00695 -0.00668 2.12529 A6 2.03889 -0.00016 0.00000 0.00226 0.00251 2.04140 A7 1.99336 -0.00019 0.00000 0.00931 0.00970 2.00306 A8 2.16003 -0.00028 0.00000 -0.03479 -0.03260 2.12742 A9 2.12979 0.00047 0.00000 0.02556 0.02271 2.15251 A10 2.05871 -0.00004 0.00000 -0.00272 -0.00256 2.05616 A11 2.06561 0.00201 0.00000 0.04948 0.04696 2.11257 A12 2.15173 -0.00182 0.00000 -0.04284 -0.04095 2.11077 A13 2.09093 0.00023 0.00000 0.00729 0.00688 2.09781 A14 2.04803 -0.00042 0.00000 0.00305 0.00326 2.05129 A15 2.14387 0.00019 0.00000 -0.01034 -0.01013 2.13373 A16 2.08957 0.00011 0.00000 -0.00151 -0.00145 2.08812 A17 2.05906 -0.00034 0.00000 0.00594 0.00591 2.06497 A18 2.13454 0.00023 0.00000 -0.00442 -0.00445 2.13009 A19 2.10677 0.00150 0.00000 -0.01715 -0.01661 2.09016 A20 2.08750 -0.00363 0.00000 0.00840 0.00659 2.09409 A21 2.09269 0.00003 0.00000 -0.01722 -0.01751 2.07518 A22 1.78699 0.00037 0.00000 -0.01752 -0.01755 1.76944 A23 1.85208 -0.00028 0.00000 0.03372 0.03381 1.88589 A24 1.39978 0.00198 0.00000 0.02460 0.02599 1.42578 A25 2.16918 -0.00067 0.00000 -0.02039 -0.01962 2.14955 A26 1.68267 -0.00195 0.00000 0.04970 0.04609 1.72876 A27 2.13391 0.00075 0.00000 0.00482 0.00430 2.13821 A28 1.77600 0.00210 0.00000 -0.00836 -0.00605 1.76995 A29 1.97825 -0.00007 0.00000 0.01503 0.01481 1.99307 A30 1.29065 0.00005 0.00000 -0.03469 -0.03366 1.25699 A31 1.81890 0.00496 0.00000 0.04244 0.04075 1.85965 A32 1.74700 0.00124 0.00000 -0.00951 -0.01019 1.73681 A33 1.64291 0.00234 0.00000 0.02102 0.02102 1.66393 A34 2.14130 -0.00046 0.00000 -0.01096 -0.01119 2.13011 D1 0.04789 -0.00031 0.00000 -0.01379 -0.01371 0.03418 D2 3.10589 -0.00002 0.00000 -0.00020 -0.00002 3.10587 D3 -3.07016 -0.00025 0.00000 -0.01498 -0.01504 -3.08520 D4 -0.01216 0.00004 0.00000 -0.00139 -0.00134 -0.01350 D5 0.14349 -0.00001 0.00000 -0.00813 -0.00828 0.13520 D6 -3.00102 0.00025 0.00000 -0.00339 -0.00352 -3.00453 D7 -3.02072 -0.00007 0.00000 -0.00711 -0.00712 -3.02785 D8 0.11796 0.00019 0.00000 -0.00236 -0.00236 0.11560 D9 -0.36869 0.00062 0.00000 0.03089 0.03113 -0.33756 D10 2.77625 -0.00017 0.00000 0.00663 0.00699 2.78324 D11 2.85219 0.00035 0.00000 0.01844 0.01850 2.87070 D12 -0.28606 -0.00045 0.00000 -0.00582 -0.00563 -0.29169 D13 0.51259 -0.00023 0.00000 -0.03178 -0.03196 0.48063 D14 -2.50520 -0.00139 0.00000 -0.06244 -0.06445 -2.56965 D15 -2.63228 0.00054 0.00000 -0.00811 -0.00755 -2.63983 D16 0.63311 -0.00062 0.00000 -0.03878 -0.04004 0.59307 D17 1.12695 0.00143 0.00000 -0.00952 -0.00970 1.11725 D18 -2.91100 -0.00056 0.00000 -0.04925 -0.05024 -2.96124 D19 -1.23907 -0.00025 0.00000 -0.02242 -0.02312 -1.26219 D20 -2.01104 0.00058 0.00000 -0.03558 -0.03589 -2.04694 D21 0.23419 -0.00141 0.00000 -0.07531 -0.07644 0.15775 D22 1.90612 -0.00110 0.00000 -0.04848 -0.04931 1.85681 D23 -0.35099 -0.00019 0.00000 0.01277 0.01308 -0.33790 D24 2.81848 -0.00025 0.00000 0.01281 0.01299 2.83147 D25 2.66024 0.00133 0.00000 0.05226 0.05224 2.71248 D26 -0.45348 0.00127 0.00000 0.05231 0.05215 -0.40133 D27 3.07285 0.00297 0.00000 0.09582 0.09708 -3.11325 D28 -1.30879 0.00390 0.00000 0.11582 0.11684 -1.19194 D29 0.00093 0.00270 0.00000 0.10548 0.10542 0.10635 D30 0.06211 0.00159 0.00000 0.05988 0.06040 0.12250 D31 1.96366 0.00252 0.00000 0.07988 0.08016 2.04381 D32 -3.00981 0.00132 0.00000 0.06954 0.06873 -2.94108 D33 0.01486 0.00045 0.00000 0.00862 0.00848 0.02333 D34 -3.12369 0.00018 0.00000 0.00364 0.00350 -3.12019 D35 3.12698 0.00050 0.00000 0.00881 0.00881 3.13580 D36 -0.01157 0.00023 0.00000 0.00383 0.00384 -0.00772 D37 0.10657 0.00099 0.00000 0.08712 0.08687 0.19343 D38 -2.06205 0.00059 0.00000 0.09490 0.09512 -1.96692 D39 2.49007 0.00025 0.00000 0.05104 0.05046 2.54053 D40 0.32145 -0.00015 0.00000 0.05883 0.05872 0.38017 D41 -1.96914 0.00028 0.00000 0.09243 0.09159 -1.87755 D42 2.14543 -0.00012 0.00000 0.10021 0.09985 2.24528 D43 1.47398 -0.00095 0.00000 -0.06943 -0.07022 1.40376 D44 -2.59193 -0.00171 0.00000 -0.07645 -0.07669 -2.66862 D45 -0.65147 -0.00226 0.00000 -0.06269 -0.06298 -0.71444 D46 -0.68245 -0.00346 0.00000 -0.02804 -0.02754 -0.70999 D47 1.09094 0.00013 0.00000 -0.01222 -0.01227 1.07867 Item Value Threshold Converged? Maximum Force 0.027998 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.309271 0.001800 NO RMS Displacement 0.069126 0.001200 NO Predicted change in Energy=-3.169948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973094 -0.916993 -0.141497 2 6 0 -1.743096 -1.451501 -0.376549 3 6 0 -0.536509 -0.664581 -0.200729 4 6 0 -0.744242 0.786866 -0.201457 5 6 0 -2.041513 1.288637 0.236317 6 6 0 -3.121734 0.466766 0.251362 7 1 0 1.140077 -1.859542 -0.809340 8 1 0 -3.879365 -1.522517 -0.222818 9 1 0 -1.614386 -2.501754 -0.641415 10 6 0 0.713311 -1.260720 -0.020004 11 6 0 0.204210 1.633137 -0.697523 12 1 0 -2.106161 2.340619 0.519061 13 1 0 -4.107472 0.814408 0.553530 14 1 0 0.097528 2.713350 -0.691842 15 8 0 1.907160 1.314092 0.972825 16 16 0 2.596939 0.076311 0.631374 17 8 0 3.312334 -0.084187 -0.613011 18 1 0 1.106091 1.274891 -1.199507 19 1 0 0.929540 -1.743505 0.920019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361560 0.000000 3 C 2.450340 1.451209 0.000000 4 C 2.806156 2.457367 1.466237 0.000000 5 C 2.423920 2.823652 2.504217 1.458194 0.000000 6 C 1.446105 2.444313 2.857922 2.441307 1.357415 7 H 4.272305 2.943890 2.146923 3.305095 4.596405 8 H 1.092978 2.142971 3.451265 3.893932 3.389851 9 H 2.146503 1.090758 2.175139 3.430122 3.914066 10 C 3.704388 2.489469 1.396458 2.519920 3.762177 11 C 4.111884 3.661969 2.464746 1.364484 2.456421 12 H 3.435105 3.913324 3.465996 2.188177 1.091233 13 H 2.183489 3.404360 3.938031 3.447039 2.143293 14 H 4.786542 4.564349 3.471831 2.158794 2.732541 15 O 5.480541 4.774273 3.356172 2.947344 4.016853 16 S 5.710451 4.710204 3.325630 3.515962 4.810513 17 O 6.357869 5.242407 3.914132 4.169403 5.591930 18 H 4.750104 4.028441 2.730796 2.158241 3.459651 19 H 4.128013 2.984851 2.137628 3.234507 4.299824 6 7 8 9 10 6 C 0.000000 7 H 4.969892 0.000000 8 H 2.180848 5.064819 0.000000 9 H 3.446921 2.833319 2.502851 0.000000 10 C 4.214905 1.078780 4.604601 2.710071 0.000000 11 C 3.650028 3.617617 5.182575 4.517495 3.015398 12 H 2.148110 5.472116 4.314911 5.003711 4.605394 13 H 1.088044 6.045179 2.473048 4.317442 5.279682 14 H 4.037378 4.691700 5.829085 5.489126 4.077228 15 O 5.150558 3.719741 6.554371 5.437622 3.006766 16 S 5.744570 2.818799 6.725207 5.099183 2.400000 17 O 6.515207 2.812318 7.344493 5.487987 2.913899 18 H 4.542311 3.158806 5.799499 4.687804 2.823974 19 H 4.663177 1.745987 4.947775 3.079703 1.078647 11 12 13 14 15 11 C 0.000000 12 H 2.705258 0.000000 13 H 4.563557 2.517092 0.000000 14 H 1.085483 2.541940 4.779012 0.000000 15 O 2.406634 4.167301 6.049900 2.829100 0.000000 16 S 3.148782 5.221001 6.745367 3.866772 1.457561 17 O 3.552010 6.043290 7.564510 4.262323 2.538616 18 H 1.092574 3.795762 5.519639 1.828684 2.315659 19 H 3.813693 5.104539 5.661159 4.811849 3.210519 16 17 18 19 16 S 0.000000 17 O 1.444314 0.000000 18 H 2.647895 2.656799 0.000000 19 H 2.485009 3.283477 3.692462 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 3.193106 -0.814921 -0.072714 2 6 0 2.015655 -1.461410 0.149783 3 6 0 0.751625 -0.748945 0.124728 4 6 0 0.861720 0.703441 0.292971 5 6 0 2.097696 1.346391 -0.137506 6 6 0 3.228089 0.612725 -0.300364 7 1 0 -0.806993 -2.126139 0.657009 8 1 0 4.140814 -1.358376 -0.105968 9 1 0 1.971511 -2.542185 0.290242 10 6 0 -0.463384 -1.408698 -0.071673 11 6 0 -0.113647 1.413909 0.929926 12 1 0 2.076952 2.426341 -0.292644 13 1 0 4.171104 1.064361 -0.601338 14 1 0 -0.079785 2.492077 1.051090 15 8 0 -1.877193 1.171961 -0.689722 16 16 0 -2.463811 -0.144341 -0.471292 17 8 0 -3.100278 -0.502529 0.774763 18 1 0 -0.961866 0.934213 1.424025 19 1 0 -0.696156 -1.791252 -1.052972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2950264 0.5883460 0.5086281 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 331.9659613154 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.014395 -0.001254 0.002115 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.614922041972E-01 A.U. after 21 cycles NFock= 20 Conv=0.30D-08 -V/T= 1.0018 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 0.000775935 -0.000176637 -0.000451651 2 6 -0.000990214 0.000325027 0.000439142 3 6 0.007265681 -0.002016203 -0.000090404 4 6 0.003222480 0.004344402 -0.002313210 5 6 -0.001725936 -0.000536115 -0.000356826 6 6 0.000844676 0.000541292 0.000346786 7 1 -0.000079927 0.000296142 0.000125181 8 1 0.000063878 -0.000111730 0.000111558 9 1 0.000019926 -0.000107067 0.000282496 10 6 0.006998201 0.010046056 0.004168014 11 6 0.000082762 -0.005012818 0.006378387 12 1 -0.000170985 0.000075491 -0.000443647 13 1 0.000021689 0.000088236 -0.000137806 14 1 -0.000042090 -0.000170830 0.000847763 15 8 -0.004193471 0.001299964 -0.003675831 16 16 -0.010885471 -0.010817129 -0.004759722 17 8 -0.000002247 0.000744229 -0.000235362 18 1 -0.000449684 0.000598164 -0.000515488 19 1 -0.000755204 0.000589524 0.000280621 ------------------------------------------------------------------- Cartesian Forces: Max 0.010885471 RMS 0.003313489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014985953 RMS 0.001874401 Search for a saddle point. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04025 -0.00098 0.00485 0.01022 0.01163 Eigenvalues --- 0.01331 0.01625 0.01933 0.02074 0.02304 Eigenvalues --- 0.02582 0.02774 0.02843 0.03018 0.03197 Eigenvalues --- 0.03457 0.05004 0.05080 0.05363 0.05976 Eigenvalues --- 0.08182 0.08581 0.09605 0.10003 0.10910 Eigenvalues --- 0.10925 0.11071 0.11873 0.14596 0.15091 Eigenvalues --- 0.15591 0.23616 0.23889 0.24970 0.25228 Eigenvalues --- 0.26270 0.26391 0.27439 0.28077 0.30363 Eigenvalues --- 0.33468 0.36552 0.39274 0.47712 0.49719 Eigenvalues --- 0.52077 0.52412 0.53363 0.694891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D22 D17 D20 D18 1 0.39074 0.37550 0.36934 0.35411 0.19579 D21 A24 D14 D40 D42 1 0.18056 0.17515 -0.17457 -0.16473 -0.16275 RFO step: Lambda0=3.280142707D-06 Lambda=-4.05427032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.14525834 RMS(Int)= 0.00958433 Iteration 2 RMS(Cart)= 0.01312068 RMS(Int)= 0.00296354 Iteration 3 RMS(Cart)= 0.00008475 RMS(Int)= 0.00296294 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00296294 Iteration 1 RMS(Cart)= 0.00017257 RMS(Int)= 0.00002271 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57297 -0.00075 0.00000 -0.01743 -0.01669 2.55629 R2 2.73274 0.00015 0.00000 0.00364 0.00509 2.73783 R3 2.06543 0.00000 0.00000 0.00103 0.00103 2.06646 R4 2.74239 0.00013 0.00000 0.01908 0.01844 2.76082 R5 2.06123 0.00004 0.00000 0.00355 0.00355 2.06478 R6 2.77079 0.00007 0.00000 0.00268 -0.00071 2.77007 R7 2.63892 -0.00557 0.00000 -0.06026 -0.06089 2.57804 R8 2.75559 0.00059 0.00000 0.01810 0.01761 2.77320 R9 2.57850 -0.00666 0.00000 -0.06068 -0.06273 2.51577 R10 2.56514 -0.00112 0.00000 -0.01904 -0.01816 2.54698 R11 2.06213 -0.00003 0.00000 0.00175 0.00175 2.06388 R12 2.05610 -0.00003 0.00000 0.00078 0.00078 2.05688 R13 2.03860 -0.00029 0.00000 -0.00140 -0.00140 2.03720 R14 4.53534 -0.01499 0.00000 0.00000 0.00000 4.53534 R15 2.03835 -0.00017 0.00000 0.00531 0.00531 2.04365 R16 2.05127 -0.00016 0.00000 0.01011 0.01011 2.06137 R17 4.54788 -0.00555 0.00000 0.00000 0.00000 4.54788 R18 2.06467 -0.00033 0.00000 -0.00110 -0.00110 2.06357 R19 2.75439 0.00148 0.00000 0.00941 0.00979 2.76419 R20 2.72936 0.00012 0.00000 0.00290 0.00290 2.73226 A1 2.11227 0.00029 0.00000 -0.00021 -0.00074 2.11153 A2 2.11615 -0.00024 0.00000 0.00019 0.00047 2.11662 A3 2.05456 -0.00005 0.00000 -0.00003 0.00024 2.05480 A4 2.11450 0.00020 0.00000 0.02423 0.02156 2.13606 A5 2.12529 -0.00010 0.00000 -0.00831 -0.00694 2.11835 A6 2.04140 -0.00011 0.00000 -0.01496 -0.01372 2.02768 A7 2.00306 -0.00061 0.00000 0.00330 0.00182 2.00488 A8 2.12742 -0.00069 0.00000 -0.05031 -0.04166 2.08576 A9 2.15251 0.00130 0.00000 0.04575 0.03664 2.18914 A10 2.05616 0.00044 0.00000 0.00970 0.00912 2.06528 A11 2.11257 -0.00115 0.00000 0.01982 0.01095 2.12352 A12 2.11077 0.00071 0.00000 -0.02575 -0.01720 2.09357 A13 2.09781 -0.00025 0.00000 0.01847 0.01625 2.11406 A14 2.05129 0.00020 0.00000 -0.00916 -0.00820 2.04310 A15 2.13373 0.00005 0.00000 -0.00988 -0.00879 2.12494 A16 2.08812 0.00001 0.00000 -0.00113 -0.00150 2.08662 A17 2.06497 0.00006 0.00000 0.00016 0.00033 2.06530 A18 2.13009 -0.00008 0.00000 0.00098 0.00116 2.13126 A19 2.09016 -0.00050 0.00000 0.00703 0.01010 2.10026 A20 2.09409 0.00118 0.00000 0.07096 0.06256 2.15665 A21 2.07518 -0.00027 0.00000 -0.02634 -0.02800 2.04718 A22 1.76944 -0.00051 0.00000 -0.12042 -0.11793 1.65151 A23 1.88589 0.00047 0.00000 0.02910 0.02990 1.91579 A24 1.42578 -0.00022 0.00000 0.04053 0.04516 1.47093 A25 2.14955 -0.00024 0.00000 -0.02188 -0.01937 2.13019 A26 1.72876 -0.00071 0.00000 0.13547 0.12313 1.85189 A27 2.13821 0.00028 0.00000 0.04249 0.04131 2.17952 A28 1.76995 0.00088 0.00000 -0.02227 -0.01814 1.75181 A29 1.99307 -0.00003 0.00000 -0.02172 -0.02293 1.97014 A30 1.25699 -0.00023 0.00000 -0.10876 -0.10438 1.15260 A31 1.85965 -0.00004 0.00000 0.03599 0.03252 1.89217 A32 1.73681 -0.00029 0.00000 -0.06537 -0.07104 1.66577 A33 1.66393 0.00061 0.00000 0.07147 0.07157 1.73550 A34 2.13011 -0.00021 0.00000 -0.02070 -0.01906 2.11105 D1 0.03418 0.00001 0.00000 -0.02983 -0.02982 0.00436 D2 3.10587 -0.00010 0.00000 -0.01366 -0.01219 3.09368 D3 -3.08520 0.00006 0.00000 -0.02716 -0.02793 -3.11313 D4 -0.01350 -0.00005 0.00000 -0.01098 -0.01030 -0.02380 D5 0.13520 -0.00002 0.00000 -0.03917 -0.04038 0.09482 D6 -3.00453 -0.00013 0.00000 -0.04521 -0.04562 -3.05016 D7 -3.02785 -0.00007 0.00000 -0.04175 -0.04220 -3.07005 D8 0.11560 -0.00018 0.00000 -0.04779 -0.04744 0.06816 D9 -0.33756 0.00023 0.00000 0.11499 0.11650 -0.22106 D10 2.78324 -0.00005 0.00000 0.05006 0.05356 2.83680 D11 2.87070 0.00033 0.00000 0.09940 0.09956 2.97026 D12 -0.29169 0.00006 0.00000 0.03447 0.03662 -0.25507 D13 0.48063 -0.00025 0.00000 -0.13957 -0.14012 0.34051 D14 -2.56965 -0.00041 0.00000 -0.18480 -0.18818 -2.75784 D15 -2.63983 0.00006 0.00000 -0.07230 -0.07180 -2.71163 D16 0.59307 -0.00010 0.00000 -0.11753 -0.11986 0.47321 D17 1.11725 0.00019 0.00000 0.02546 0.02545 1.14270 D18 -2.96124 0.00013 0.00000 -0.08094 -0.08435 -3.04559 D19 -1.26219 0.00042 0.00000 -0.00004 -0.00332 -1.26550 D20 -2.04694 -0.00013 0.00000 -0.04574 -0.04521 -2.09215 D21 0.15775 -0.00019 0.00000 -0.15215 -0.15501 0.00274 D22 1.85681 0.00009 0.00000 -0.07125 -0.07398 1.78283 D23 -0.33790 0.00008 0.00000 0.07204 0.07408 -0.26383 D24 2.83147 0.00024 0.00000 0.09505 0.09571 2.92717 D25 2.71248 0.00014 0.00000 0.11972 0.12281 2.83529 D26 -0.40133 0.00030 0.00000 0.14273 0.14444 -0.25690 D27 -3.11325 0.00100 0.00000 0.17754 0.17958 -2.93368 D28 -1.19194 0.00148 0.00000 0.24262 0.24259 -0.94935 D29 0.10635 0.00077 0.00000 0.19672 0.19570 0.30205 D30 0.12250 0.00085 0.00000 0.12895 0.12934 0.25184 D31 2.04381 0.00133 0.00000 0.19403 0.19236 2.23618 D32 -2.94108 0.00061 0.00000 0.14812 0.14546 -2.79561 D33 0.02333 -0.00006 0.00000 0.01566 0.01571 0.03904 D34 -3.12019 0.00006 0.00000 0.02193 0.02116 -3.09903 D35 3.13580 -0.00022 0.00000 -0.00842 -0.00691 3.12889 D36 -0.00772 -0.00010 0.00000 -0.00216 -0.00146 -0.00918 D37 0.19343 0.00046 0.00000 0.20676 0.20731 0.40074 D38 -1.96692 0.00057 0.00000 0.22406 0.22691 -1.74002 D39 2.54053 0.00023 0.00000 0.15588 0.15423 2.69477 D40 0.38017 0.00034 0.00000 0.17319 0.17383 0.55401 D41 -1.87755 0.00072 0.00000 0.20345 0.19929 -1.67826 D42 2.24528 0.00084 0.00000 0.22075 0.21889 2.46417 D43 1.40376 -0.00018 0.00000 -0.07267 -0.07752 1.32625 D44 -2.66862 -0.00040 0.00000 -0.05388 -0.05594 -2.72456 D45 -0.71444 -0.00069 0.00000 -0.08024 -0.08046 -0.79490 D46 -0.70999 -0.00025 0.00000 -0.05195 -0.04928 -0.75927 D47 1.07867 0.00023 0.00000 -0.01552 -0.01530 1.06337 Item Value Threshold Converged? Maximum Force 0.006115 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.666955 0.001800 NO RMS Displacement 0.147615 0.001200 NO Predicted change in Energy=-3.473391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967415 -0.942007 -0.143151 2 6 0 -1.725237 -1.456326 -0.292646 3 6 0 -0.520421 -0.637951 -0.178187 4 6 0 -0.755338 0.808958 -0.181492 5 6 0 -2.101508 1.296702 0.140273 6 6 0 -3.162938 0.466083 0.136267 7 1 0 1.108021 -1.878354 -0.742558 8 1 0 -3.855885 -1.576361 -0.206502 9 1 0 -1.568210 -2.524675 -0.459462 10 6 0 0.686375 -1.242758 0.019285 11 6 0 0.202463 1.671799 -0.513842 12 1 0 -2.209239 2.365984 0.334797 13 1 0 -4.173746 0.817957 0.334227 14 1 0 0.102029 2.743817 -0.338904 15 8 0 2.074754 1.173390 0.913745 16 16 0 2.724437 -0.039429 0.417156 17 8 0 3.291867 -0.088253 -0.911799 18 1 0 1.115637 1.413477 -1.054058 19 1 0 0.873972 -1.668275 0.995649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352730 0.000000 3 C 2.466061 1.460966 0.000000 4 C 2.821460 2.466693 1.465859 0.000000 5 C 2.417012 2.812146 2.518758 1.467516 0.000000 6 C 1.448800 2.438566 2.881088 2.452564 1.347805 7 H 4.224360 2.899635 2.123426 3.317913 4.600158 8 H 1.093525 2.135765 3.465074 3.912003 3.384167 9 H 2.136040 1.092637 2.176397 3.442548 3.904743 10 C 3.669744 2.441063 1.364237 2.515629 3.773035 11 C 4.125230 3.681049 2.443393 1.331290 2.424221 12 H 3.427254 3.903588 3.484091 2.191966 1.092158 13 H 2.186457 3.400077 3.965982 3.457103 2.135646 14 H 4.800533 4.580639 3.442330 2.122154 2.679427 15 O 5.569148 4.776057 3.347867 3.056432 4.249074 16 S 5.790145 4.723454 3.352875 3.631387 5.015143 17 O 6.363830 5.237014 3.920956 4.209300 5.666874 18 H 4.800976 4.109268 2.766260 2.151130 3.433670 19 H 4.071926 2.908696 2.093750 3.190140 4.286751 6 7 8 9 10 6 C 0.000000 7 H 4.950738 0.000000 8 H 2.183860 5.001892 0.000000 9 H 3.441320 2.767686 2.489327 0.000000 10 C 4.213197 1.078041 4.560088 2.637360 0.000000 11 C 3.633499 3.670958 5.207225 4.555067 3.002172 12 H 2.135083 5.493570 4.306568 4.996030 4.637580 13 H 1.088456 6.027157 2.475112 4.311838 5.288337 14 H 4.009224 4.747570 5.860594 5.528223 4.045064 15 O 5.342113 3.604311 6.632388 5.369598 2.926675 16 S 5.915710 2.709130 6.786144 5.037036 2.400000 17 O 6.562792 2.828832 7.335004 5.455375 2.998064 18 H 4.540994 3.306545 5.862893 4.802668 2.896880 19 H 4.646575 1.766430 4.881103 2.969011 1.081454 11 12 13 14 15 11 C 0.000000 12 H 2.649225 0.000000 13 H 4.538664 2.501134 0.000000 14 H 1.090832 2.436923 4.737541 0.000000 15 O 2.406635 4.484424 6.285374 2.815495 0.000000 16 S 3.186755 5.489441 6.951756 3.898090 1.462744 17 O 3.577788 6.151378 7.622937 4.303940 2.530953 18 H 1.091993 3.727062 5.500868 1.818970 2.202225 19 H 3.726336 5.120367 5.665534 4.673701 3.086040 16 17 18 19 16 S 0.000000 17 O 1.445850 0.000000 18 H 2.619855 2.647906 0.000000 19 H 2.532196 3.461365 3.709028 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 3.194069 -0.882761 -0.022623 2 6 0 1.980902 -1.468327 0.100732 3 6 0 0.737158 -0.701924 0.088493 4 6 0 0.904941 0.747792 0.226029 5 6 0 2.219095 1.328302 -0.073321 6 6 0 3.317586 0.553281 -0.169420 7 1 0 -0.818322 -2.067466 0.562532 8 1 0 4.112171 -1.476615 -0.037511 9 1 0 1.877444 -2.554015 0.167310 10 6 0 -0.444737 -1.342833 -0.142814 11 6 0 -0.083559 1.527940 0.657967 12 1 0 2.272621 2.415166 -0.166435 13 1 0 4.306055 0.970751 -0.352135 14 1 0 -0.036981 2.615315 0.584748 15 8 0 -1.964202 1.077409 -0.774546 16 16 0 -2.545133 -0.207010 -0.384152 17 8 0 -3.077956 -0.409057 0.944666 18 1 0 -0.970717 1.175730 1.188390 19 1 0 -0.635610 -1.682346 -1.151695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3520307 0.5713115 0.4945835 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 331.4622994285 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.021723 -0.002176 0.004105 Ang= 2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639071641028E-01 A.U. after 21 cycles NFock= 20 Conv=0.60D-08 -V/T= 1.0019 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 -0.005296470 0.002519812 0.001295658 2 6 0.004515497 -0.001979389 -0.003648923 3 6 -0.027399698 0.006655166 -0.001485225 4 6 -0.025113506 -0.020591551 0.009864299 5 6 0.007053001 0.004160186 0.000977188 6 6 -0.005195639 -0.005411327 -0.000762319 7 1 -0.000654195 -0.002749758 0.000145733 8 1 -0.000139260 0.000274392 0.000317481 9 1 0.000074678 0.000219992 -0.000406159 10 6 0.039584299 -0.003223180 0.003723419 11 6 0.025709429 0.026395462 -0.008714388 12 1 0.000380228 0.000012074 0.000371024 13 1 -0.000181039 -0.000278942 0.000081052 14 1 0.000859281 0.000742131 -0.001928066 15 8 0.000218237 -0.001288482 -0.001366121 16 16 -0.014858397 -0.003761635 -0.001243547 17 8 -0.002247710 -0.001090101 0.001116560 18 1 0.000659735 -0.000893965 0.001231708 19 1 0.002031531 0.000289113 0.000430627 ------------------------------------------------------------------- Cartesian Forces: Max 0.039584299 RMS 0.009770280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036097260 RMS 0.005151647 Search for a saddle point. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03416 -0.01861 0.00474 0.01025 0.01164 Eigenvalues --- 0.01344 0.01644 0.01932 0.02013 0.02314 Eigenvalues --- 0.02581 0.02780 0.02845 0.03024 0.03283 Eigenvalues --- 0.03685 0.05065 0.05173 0.05552 0.05980 Eigenvalues --- 0.08231 0.08496 0.09652 0.10033 0.10915 Eigenvalues --- 0.10934 0.11082 0.11972 0.14930 0.15286 Eigenvalues --- 0.15650 0.23641 0.23902 0.25123 0.25497 Eigenvalues --- 0.26303 0.26401 0.27498 0.28077 0.31463 Eigenvalues --- 0.34297 0.36863 0.40216 0.47797 0.50830 Eigenvalues --- 0.52347 0.53182 0.53533 0.703681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D22 D17 D20 D18 1 0.39779 0.37864 0.37149 0.35234 0.20776 D21 A24 D14 D41 D39 1 0.18861 0.17545 -0.17314 -0.16674 -0.15661 RFO step: Lambda0=3.241892600D-05 Lambda=-1.94133464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.09063935 RMS(Int)= 0.00957357 Iteration 2 RMS(Cart)= 0.01045208 RMS(Int)= 0.00269570 Iteration 3 RMS(Cart)= 0.00017285 RMS(Int)= 0.00269118 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00269118 Iteration 1 RMS(Cart)= 0.00027801 RMS(Int)= 0.00006779 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00007071 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00007129 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00007135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55629 0.00552 0.00000 0.01963 0.02007 2.57636 R2 2.73783 -0.00092 0.00000 -0.01630 -0.01541 2.72242 R3 2.06646 -0.00006 0.00000 -0.00038 -0.00038 2.06608 R4 2.76082 0.00048 0.00000 -0.01504 -0.01545 2.74537 R5 2.06478 -0.00014 0.00000 -0.00035 -0.00035 2.06443 R6 2.77007 0.00373 0.00000 -0.00892 -0.00907 2.76100 R7 2.57804 0.02912 0.00000 0.08323 0.08485 2.66288 R8 2.77320 -0.00152 0.00000 -0.02310 -0.02358 2.74962 R9 2.51577 0.03610 0.00000 0.13058 0.13062 2.64640 R10 2.54698 0.00755 0.00000 0.02431 0.02473 2.57171 R11 2.06388 0.00004 0.00000 -0.00050 -0.00050 2.06338 R12 2.05688 0.00009 0.00000 -0.00038 -0.00038 2.05651 R13 2.03720 0.00126 0.00000 0.00009 0.00009 2.03729 R14 4.53534 -0.01464 0.00000 0.00000 0.00000 4.53534 R15 2.04365 0.00063 0.00000 -0.00201 -0.00201 2.04164 R16 2.06137 0.00034 0.00000 -0.00519 -0.00519 2.05618 R17 4.54788 -0.00202 0.00000 0.00000 0.00000 4.54788 R18 2.06357 0.00015 0.00000 -0.00458 -0.00458 2.05899 R19 2.76419 -0.00217 0.00000 -0.00014 -0.00042 2.76376 R20 2.73226 -0.00187 0.00000 -0.00539 -0.00539 2.72687 A1 2.11153 -0.00033 0.00000 -0.00306 -0.00281 2.10872 A2 2.11662 0.00053 0.00000 0.00197 0.00184 2.11845 A3 2.05480 -0.00020 0.00000 0.00110 0.00097 2.05576 A4 2.13606 -0.00050 0.00000 0.00209 0.00103 2.13709 A5 2.11835 0.00036 0.00000 0.00057 0.00107 2.11942 A6 2.02768 0.00014 0.00000 -0.00240 -0.00186 2.02582 A7 2.00488 0.00085 0.00000 0.00132 0.00163 2.00651 A8 2.08576 0.00322 0.00000 0.00676 0.00988 2.09564 A9 2.18914 -0.00403 0.00000 -0.00972 -0.01339 2.17575 A10 2.06528 -0.00002 0.00000 0.01247 0.01319 2.07847 A11 2.12352 -0.00115 0.00000 0.00343 -0.00088 2.12264 A12 2.09357 0.00118 0.00000 -0.01583 -0.01222 2.08135 A13 2.11406 -0.00034 0.00000 -0.00420 -0.00533 2.10872 A14 2.04310 -0.00016 0.00000 0.00292 0.00348 2.04657 A15 2.12494 0.00051 0.00000 0.00092 0.00145 2.12639 A16 2.08662 0.00022 0.00000 -0.00133 -0.00105 2.08558 A17 2.06530 -0.00043 0.00000 0.00191 0.00176 2.06707 A18 2.13126 0.00021 0.00000 -0.00058 -0.00072 2.13053 A19 2.10026 0.00053 0.00000 -0.00874 -0.00805 2.09221 A20 2.15665 -0.00097 0.00000 0.05469 0.04983 2.20648 A21 2.04718 0.00041 0.00000 0.00449 0.00351 2.05069 A22 1.65151 0.00117 0.00000 -0.03391 -0.03109 1.62042 A23 1.91579 -0.00081 0.00000 -0.03646 -0.03678 1.87901 A24 1.47093 -0.00069 0.00000 0.02813 0.02764 1.49858 A25 2.13019 0.00281 0.00000 0.01876 0.01668 2.14687 A26 1.85189 -0.00302 0.00000 0.12156 0.11029 1.96217 A27 2.17952 -0.00222 0.00000 -0.02371 -0.02042 2.15910 A28 1.75181 0.00096 0.00000 0.01256 0.01401 1.76582 A29 1.97014 -0.00054 0.00000 0.00402 0.00294 1.97307 A30 1.15260 0.00067 0.00000 -0.15491 -0.15132 1.00128 A31 1.89217 -0.00070 0.00000 0.08950 0.07643 1.96860 A32 1.66577 0.00824 0.00000 0.06515 0.05544 1.72121 A33 1.73550 -0.00261 0.00000 -0.02829 -0.02986 1.70564 A34 2.11105 -0.00157 0.00000 0.00497 0.00754 2.11859 D1 0.00436 0.00034 0.00000 -0.01729 -0.01748 -0.01312 D2 3.09368 0.00012 0.00000 -0.01099 -0.01155 3.08213 D3 -3.11313 0.00035 0.00000 -0.01745 -0.01732 -3.13045 D4 -0.02380 0.00014 0.00000 -0.01114 -0.01140 -0.03520 D5 0.09482 -0.00003 0.00000 0.00080 0.00109 0.09591 D6 -3.05016 0.00008 0.00000 0.00034 0.00052 -3.04963 D7 -3.07005 -0.00004 0.00000 0.00097 0.00096 -3.06909 D8 0.06816 0.00007 0.00000 0.00050 0.00039 0.06855 D9 -0.22106 -0.00056 0.00000 0.03087 0.03049 -0.19057 D10 2.83680 -0.00035 0.00000 0.01026 0.00906 2.84586 D11 2.97026 -0.00036 0.00000 0.02480 0.02478 2.99504 D12 -0.25507 -0.00015 0.00000 0.00419 0.00336 -0.25171 D13 0.34051 0.00066 0.00000 -0.02606 -0.02511 0.31540 D14 -2.75784 0.00044 0.00000 -0.02748 -0.02704 -2.78487 D15 -2.71163 0.00002 0.00000 -0.00501 -0.00390 -2.71553 D16 0.47321 -0.00020 0.00000 -0.00642 -0.00582 0.46738 D17 1.14270 -0.00203 0.00000 -0.06238 -0.06073 1.08197 D18 -3.04559 -0.00060 0.00000 -0.06837 -0.06706 -3.11265 D19 -1.26550 -0.00188 0.00000 0.01037 0.01050 -1.25500 D20 -2.09215 -0.00150 0.00000 -0.08463 -0.08342 -2.17557 D21 0.00274 -0.00007 0.00000 -0.09063 -0.08975 -0.08701 D22 1.78283 -0.00135 0.00000 -0.01189 -0.01219 1.77065 D23 -0.26383 -0.00015 0.00000 0.01298 0.01228 -0.25155 D24 2.92717 -0.00033 0.00000 0.02100 0.02066 2.94784 D25 2.83529 0.00000 0.00000 0.01485 0.01442 2.84971 D26 -0.25690 -0.00017 0.00000 0.02287 0.02281 -0.23409 D27 -2.93368 -0.00070 0.00000 0.00577 0.00708 -2.92660 D28 -0.94935 -0.00023 0.00000 0.13192 0.13811 -0.81124 D29 0.30205 -0.00151 0.00000 0.01865 0.01752 0.31957 D30 0.25184 -0.00089 0.00000 0.00363 0.00454 0.25638 D31 2.23618 -0.00042 0.00000 0.12979 0.13556 2.37174 D32 -2.79561 -0.00170 0.00000 0.01651 0.01498 -2.78064 D33 0.03904 0.00002 0.00000 -0.00017 -0.00005 0.03899 D34 -3.09903 -0.00010 0.00000 0.00031 0.00053 -3.09850 D35 3.12889 0.00018 0.00000 -0.00852 -0.00878 3.12011 D36 -0.00918 0.00007 0.00000 -0.00804 -0.00819 -0.01738 D37 0.40074 -0.00141 0.00000 -0.08910 -0.08818 0.31256 D38 -1.74002 -0.00134 0.00000 -0.10488 -0.10315 -1.84317 D39 2.69477 -0.00024 0.00000 -0.09571 -0.09534 2.59943 D40 0.55401 -0.00016 0.00000 -0.11149 -0.11030 0.44370 D41 -1.67826 -0.00118 0.00000 -0.12835 -0.12903 -1.80729 D42 2.46417 -0.00110 0.00000 -0.14413 -0.14400 2.32017 D43 1.32625 -0.00177 0.00000 -0.29808 -0.30177 1.02448 D44 -2.72456 0.00053 0.00000 -0.21485 -0.21258 -2.93715 D45 -0.79490 -0.00042 0.00000 -0.22000 -0.21666 -1.01156 D46 -0.75927 -0.00457 0.00000 0.18015 0.18894 -0.57033 D47 1.06337 -0.00277 0.00000 0.18960 0.19157 1.25494 Item Value Threshold Converged? Maximum Force 0.036728 0.000450 NO RMS Force 0.004977 0.000300 NO Maximum Displacement 0.484347 0.001800 NO RMS Displacement 0.094096 0.001200 NO Predicted change in Energy=-9.469239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997104 -0.954995 -0.175270 2 6 0 -1.734244 -1.453989 -0.297382 3 6 0 -0.551027 -0.621563 -0.164505 4 6 0 -0.808239 0.816484 -0.140865 5 6 0 -2.152942 1.289858 0.150377 6 6 0 -3.215074 0.439934 0.111300 7 1 0 1.124510 -1.882127 -0.679202 8 1 0 -3.875346 -1.599491 -0.268373 9 1 0 -1.555903 -2.519454 -0.459935 10 6 0 0.707979 -1.214260 0.057498 11 6 0 0.195104 1.746773 -0.439226 12 1 0 -2.276325 2.357277 0.344342 13 1 0 -4.233882 0.779840 0.286784 14 1 0 0.092648 2.812230 -0.243701 15 8 0 2.262842 1.261621 0.692576 16 16 0 2.790881 -0.062348 0.365094 17 8 0 3.361708 -0.344558 -0.929802 18 1 0 1.112053 1.497112 -0.972174 19 1 0 0.891979 -1.644569 1.031262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363349 0.000000 3 C 2.468721 1.452787 0.000000 4 C 2.816105 2.457037 1.461061 0.000000 5 C 2.420334 2.811492 2.513725 1.455035 0.000000 6 C 1.440645 2.438610 2.880970 2.449129 1.360891 7 H 4.254554 2.915745 2.159018 3.362712 4.635880 8 H 1.093322 2.146237 3.466732 3.906449 3.389744 9 H 2.146072 1.092449 2.167727 3.433554 3.903817 10 C 3.721429 2.479488 1.409138 2.542083 3.803169 11 C 4.190395 3.739971 2.498240 1.400412 2.463680 12 H 3.429382 3.902744 3.479809 2.182829 1.091893 13 H 2.180084 3.402856 3.966234 3.452427 2.146867 14 H 4.872702 4.641232 3.494499 2.192070 2.741456 15 O 5.773523 4.932672 3.492682 3.213146 4.449036 16 S 5.881291 4.780408 3.429512 3.739253 5.129907 17 O 6.432452 5.253525 3.996487 4.399875 5.852304 18 H 4.851087 4.155207 2.811930 2.200420 3.458795 19 H 4.129915 2.949350 2.135103 3.212695 4.319532 6 7 8 9 10 6 C 0.000000 7 H 4.984862 0.000000 8 H 2.177008 5.024662 0.000000 9 H 3.440513 2.763852 2.502568 0.000000 10 C 4.257886 1.078088 4.611015 2.663912 0.000000 11 C 3.693267 3.753706 5.272119 4.611631 3.045898 12 H 2.147502 5.530450 4.311415 4.994835 4.663070 13 H 1.088256 6.060658 2.469405 4.314453 5.333947 14 H 4.085931 4.826115 5.933705 5.584919 4.084356 15 O 5.569615 3.613963 6.840083 5.496146 2.991807 16 S 6.032263 2.679355 6.870421 5.060887 2.400000 17 O 6.704728 2.726164 7.374775 5.397577 2.961997 18 H 4.584274 3.391938 5.912566 4.849038 2.928317 19 H 4.696740 1.742468 4.941505 2.996868 1.080388 11 12 13 14 15 11 C 0.000000 12 H 2.663579 0.000000 13 H 4.591074 2.514686 0.000000 14 H 1.088083 2.482903 4.809457 0.000000 15 O 2.406635 4.682495 6.527189 2.826790 0.000000 16 S 3.264646 5.615300 7.075501 3.989272 1.462520 17 O 3.826450 6.380500 7.774146 4.595955 2.533660 18 H 1.089569 3.735533 5.538815 1.816424 2.037441 19 H 3.761539 5.150221 5.718956 4.703989 3.231086 16 17 18 19 16 S 0.000000 17 O 1.442998 0.000000 18 H 2.653049 2.907662 0.000000 19 H 2.559890 3.411065 3.732607 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 3.230248 -0.930313 0.006516 2 6 0 1.985975 -1.481061 0.091261 3 6 0 0.774828 -0.679466 0.057210 4 6 0 0.985355 0.761342 0.177425 5 6 0 2.309783 1.306523 -0.079086 6 6 0 3.399118 0.493005 -0.138768 7 1 0 -0.851698 -2.041074 0.459450 8 1 0 4.129997 -1.551211 0.023579 9 1 0 1.844326 -2.562887 0.146328 10 6 0 -0.467591 -1.288312 -0.209942 11 6 0 -0.042898 1.622469 0.580301 12 1 0 2.395989 2.391644 -0.164585 13 1 0 4.403823 0.882838 -0.290089 14 1 0 0.022434 2.705097 0.493284 15 8 0 -2.110237 1.185888 -0.571826 16 16 0 -2.590666 -0.181396 -0.375136 17 8 0 -3.133236 -0.612541 0.890555 18 1 0 -0.943506 1.289477 1.095259 19 1 0 -0.651825 -1.623441 -1.220380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3368852 0.5505217 0.4713710 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 328.7622897497 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013665 -0.001765 0.002276 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646777046749E-01 A.U. after 22 cycles NFock= 21 Conv=0.24D-08 -V/T= 1.0019 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 0.002829080 -0.001257500 0.000258235 2 6 0.000617332 0.000046094 -0.003804499 3 6 0.008153883 -0.002516660 0.006575431 4 6 0.029659639 0.023193071 -0.005096084 5 6 -0.000687782 -0.001358485 -0.000775644 6 6 0.002763890 0.003140615 -0.000295975 7 1 -0.003124796 -0.001170309 -0.001342120 8 1 0.000561888 -0.000368102 0.000525049 9 1 -0.000710906 0.000136342 -0.000464778 10 6 0.006652645 0.010963627 -0.002560775 11 6 -0.024530044 -0.022289462 0.006156313 12 1 -0.000574638 -0.000507567 0.000669779 13 1 0.000353019 0.000321990 0.000126569 14 1 -0.002230666 -0.002070817 -0.000041454 15 8 -0.003122213 -0.000378157 0.000391568 16 16 -0.015182342 -0.006847547 -0.000134348 17 8 -0.001039956 -0.000892424 -0.000663097 18 1 -0.000691119 -0.002510315 0.000014918 19 1 0.000303085 0.004365607 0.000460914 ------------------------------------------------------------------- Cartesian Forces: Max 0.029659639 RMS 0.007554459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039724015 RMS 0.004781431 Search for a saddle point. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03473 -0.00401 0.00562 0.01025 0.01165 Eigenvalues --- 0.01377 0.01643 0.01920 0.02027 0.02314 Eigenvalues --- 0.02581 0.02790 0.02858 0.03024 0.03323 Eigenvalues --- 0.03711 0.04956 0.05165 0.05599 0.05947 Eigenvalues --- 0.08183 0.08640 0.09669 0.10023 0.10916 Eigenvalues --- 0.10932 0.11081 0.11966 0.14989 0.15318 Eigenvalues --- 0.15686 0.23647 0.23913 0.25137 0.25582 Eigenvalues --- 0.26318 0.26403 0.27514 0.28077 0.31691 Eigenvalues --- 0.35261 0.36869 0.41275 0.47839 0.51312 Eigenvalues --- 0.52373 0.53314 0.54830 0.713651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D18 1 0.39410 0.38121 0.38013 0.36724 0.22391 D21 A24 D14 D16 D41 1 0.20994 0.16617 -0.16330 -0.14800 -0.13329 RFO step: Lambda0=6.230805828D-04 Lambda=-6.34647594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06656326 RMS(Int)= 0.01506428 Iteration 2 RMS(Cart)= 0.01983743 RMS(Int)= 0.00214164 Iteration 3 RMS(Cart)= 0.00041131 RMS(Int)= 0.00210988 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00210988 Iteration 1 RMS(Cart)= 0.00010491 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57636 -0.00317 0.00000 -0.00585 -0.00567 2.57069 R2 2.72242 0.00102 0.00000 0.00406 0.00445 2.72687 R3 2.06608 -0.00028 0.00000 -0.00100 -0.00100 2.06508 R4 2.74537 -0.00203 0.00000 0.00346 0.00327 2.74864 R5 2.06443 -0.00018 0.00000 -0.00230 -0.00230 2.06213 R6 2.76100 -0.00223 0.00000 0.02221 0.02315 2.78415 R7 2.66288 -0.01419 0.00000 -0.00939 -0.00898 2.65390 R8 2.74962 -0.00170 0.00000 0.01567 0.01551 2.76512 R9 2.64640 -0.03972 0.00000 -0.12780 -0.12646 2.51994 R10 2.57171 -0.00404 0.00000 -0.01013 -0.00992 2.56179 R11 2.06338 -0.00031 0.00000 -0.00094 -0.00094 2.06244 R12 2.05651 -0.00021 0.00000 -0.00009 -0.00009 2.05642 R13 2.03729 0.00043 0.00000 0.00516 0.00516 2.04245 R14 4.53534 -0.01904 0.00000 0.00000 0.00000 4.53534 R15 2.04164 -0.00127 0.00000 -0.00538 -0.00538 2.03626 R16 2.05618 -0.00183 0.00000 -0.00367 -0.00367 2.05251 R17 4.54788 -0.00267 0.00000 0.00000 0.00000 4.54788 R18 2.05899 -0.00001 0.00000 0.00863 0.00863 2.06761 R19 2.76376 -0.00093 0.00000 -0.01735 -0.01853 2.74523 R20 2.72687 0.00036 0.00000 -0.00450 -0.00450 2.72237 A1 2.10872 0.00027 0.00000 0.00094 0.00104 2.10977 A2 2.11845 -0.00070 0.00000 -0.00394 -0.00400 2.11445 A3 2.05576 0.00042 0.00000 0.00310 0.00304 2.05881 A4 2.13709 -0.00125 0.00000 -0.00359 -0.00406 2.13303 A5 2.11942 -0.00009 0.00000 -0.00650 -0.00627 2.11315 A6 2.02582 0.00132 0.00000 0.01009 0.01033 2.03615 A7 2.00651 0.00107 0.00000 0.00735 0.00742 2.01393 A8 2.09564 -0.00223 0.00000 -0.01498 -0.01324 2.08240 A9 2.17575 0.00125 0.00000 0.01326 0.00996 2.18571 A10 2.07847 -0.00021 0.00000 -0.02246 -0.02237 2.05609 A11 2.12264 0.00228 0.00000 0.03449 0.03283 2.15547 A12 2.08135 -0.00211 0.00000 -0.01263 -0.01116 2.07019 A13 2.10872 -0.00031 0.00000 0.00841 0.00805 2.11678 A14 2.04657 0.00091 0.00000 0.00077 0.00092 2.04749 A15 2.12639 -0.00059 0.00000 -0.00870 -0.00854 2.11785 A16 2.08558 0.00023 0.00000 0.00290 0.00310 2.08867 A17 2.06707 0.00033 0.00000 0.00100 0.00090 2.06796 A18 2.13053 -0.00056 0.00000 -0.00389 -0.00398 2.12655 A19 2.09221 -0.00226 0.00000 -0.02937 -0.02841 2.06380 A20 2.20648 -0.00008 0.00000 -0.02952 -0.03551 2.17097 A21 2.05069 0.00006 0.00000 -0.00166 -0.00156 2.04913 A22 1.62042 0.00332 0.00000 0.08805 0.09069 1.71111 A23 1.87901 0.00188 0.00000 0.01660 0.01671 1.89572 A24 1.49858 -0.00217 0.00000 -0.02987 -0.02855 1.47002 A25 2.14687 -0.00149 0.00000 0.00183 0.00217 2.14904 A26 1.96217 -0.00027 0.00000 0.01817 0.01366 1.97583 A27 2.15910 -0.00091 0.00000 -0.01753 -0.01853 2.14057 A28 1.76582 0.00082 0.00000 0.02625 0.02787 1.79369 A29 1.97307 0.00237 0.00000 0.01977 0.01949 1.99256 A30 1.00128 0.00072 0.00000 -0.09789 -0.09696 0.90432 A31 1.96860 -0.00146 0.00000 0.05188 0.04132 2.00992 A32 1.72121 -0.00199 0.00000 0.06362 0.05110 1.77231 A33 1.70564 -0.00217 0.00000 -0.08725 -0.08683 1.61881 A34 2.11859 0.00119 0.00000 0.02159 0.02547 2.14406 D1 -0.01312 0.00076 0.00000 0.01478 0.01459 0.00148 D2 3.08213 0.00021 0.00000 0.01513 0.01496 3.09709 D3 -3.13045 0.00078 0.00000 0.00999 0.00995 -3.12049 D4 -0.03520 0.00023 0.00000 0.01035 0.01032 -0.02488 D5 0.09591 0.00005 0.00000 0.00038 0.00040 0.09631 D6 -3.04963 -0.00002 0.00000 0.00428 0.00445 -3.04518 D7 -3.06909 0.00001 0.00000 0.00491 0.00480 -3.06429 D8 0.06855 -0.00006 0.00000 0.00881 0.00885 0.07740 D9 -0.19057 -0.00125 0.00000 -0.02940 -0.02937 -0.21994 D10 2.84586 -0.00027 0.00000 0.02735 0.02713 2.87299 D11 2.99504 -0.00070 0.00000 -0.02934 -0.02932 2.96572 D12 -0.25171 0.00028 0.00000 0.02740 0.02717 -0.22454 D13 0.31540 0.00105 0.00000 0.02533 0.02541 0.34081 D14 -2.78487 0.00195 0.00000 0.04254 0.04239 -2.74249 D15 -2.71553 0.00025 0.00000 -0.03242 -0.03330 -2.74883 D16 0.46738 0.00115 0.00000 -0.01521 -0.01633 0.45106 D17 1.08197 -0.00172 0.00000 0.00630 0.00747 1.08944 D18 -3.11265 0.00101 0.00000 0.08487 0.08417 -3.02848 D19 -1.25500 -0.00217 0.00000 0.01737 0.01660 -1.23840 D20 -2.17557 -0.00068 0.00000 0.06825 0.06959 -2.10598 D21 -0.08701 0.00205 0.00000 0.14682 0.14629 0.05928 D22 1.77065 -0.00112 0.00000 0.07932 0.07873 1.84937 D23 -0.25155 -0.00007 0.00000 -0.01247 -0.01257 -0.26412 D24 2.94784 -0.00026 0.00000 -0.02122 -0.02135 2.92648 D25 2.84971 -0.00084 0.00000 -0.02812 -0.02761 2.82210 D26 -0.23409 -0.00103 0.00000 -0.03687 -0.03639 -0.27048 D27 -2.92660 -0.00096 0.00000 -0.05189 -0.05116 -2.97777 D28 -0.81124 -0.00132 0.00000 0.00690 0.00717 -0.80407 D29 0.31957 -0.00072 0.00000 -0.10421 -0.10458 0.21499 D30 0.25638 -0.00010 0.00000 -0.03443 -0.03382 0.22256 D31 2.37174 -0.00046 0.00000 0.02435 0.02452 2.39626 D32 -2.78064 0.00013 0.00000 -0.08676 -0.08724 -2.86787 D33 0.03899 -0.00032 0.00000 0.00136 0.00162 0.04061 D34 -3.09850 -0.00025 0.00000 -0.00270 -0.00259 -3.10109 D35 3.12011 -0.00007 0.00000 0.01086 0.01110 3.13121 D36 -0.01738 0.00000 0.00000 0.00680 0.00689 -0.01049 D37 0.31256 -0.00031 0.00000 -0.27432 -0.27325 0.03931 D38 -1.84317 -0.00044 0.00000 -0.28993 -0.28758 -2.13075 D39 2.59943 -0.00020 0.00000 -0.24730 -0.24720 2.35223 D40 0.44370 -0.00034 0.00000 -0.26291 -0.26153 0.18217 D41 -1.80729 0.00142 0.00000 -0.23683 -0.23793 -2.04521 D42 2.32017 0.00129 0.00000 -0.25243 -0.25226 2.06792 D43 1.02448 0.00083 0.00000 -0.20011 -0.20013 0.82435 D44 -2.93715 -0.00061 0.00000 -0.16624 -0.16574 -3.10289 D45 -1.01156 0.00168 0.00000 -0.15616 -0.15680 -1.16836 D46 -0.57033 0.00222 0.00000 0.21792 0.22517 -0.34516 D47 1.25494 -0.00137 0.00000 0.16150 0.16205 1.41699 Item Value Threshold Converged? Maximum Force 0.038915 0.000450 NO RMS Force 0.004408 0.000300 NO Maximum Displacement 0.424550 0.001800 NO RMS Displacement 0.081487 0.001200 NO Predicted change in Energy=-4.843048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975678 -0.950165 -0.159747 2 6 0 -1.716516 -1.444757 -0.302705 3 6 0 -0.534575 -0.608537 -0.163508 4 6 0 -0.786067 0.843061 -0.147440 5 6 0 -2.140781 1.297639 0.167494 6 6 0 -3.194072 0.444707 0.138375 7 1 0 1.094753 -1.843633 -0.793618 8 1 0 -3.851037 -1.598259 -0.248715 9 1 0 -1.546083 -2.506674 -0.487297 10 6 0 0.721159 -1.215102 0.002340 11 6 0 0.135012 1.753168 -0.466068 12 1 0 -2.275858 2.359493 0.380480 13 1 0 -4.210383 0.780554 0.334632 14 1 0 -0.005696 2.819145 -0.312465 15 8 0 2.269699 1.344002 0.567171 16 16 0 2.751142 -0.023145 0.469681 17 8 0 3.406218 -0.538940 -0.705140 18 1 0 1.081188 1.491280 -0.949074 19 1 0 0.917195 -1.700060 0.944403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360349 0.000000 3 C 2.464896 1.454518 0.000000 4 C 2.830231 2.474662 1.473310 0.000000 5 C 2.420075 2.814574 2.514551 1.463241 0.000000 6 C 1.442998 2.438811 2.876349 2.457410 1.355641 7 H 4.215268 2.881550 2.139441 3.342657 4.610858 8 H 1.092791 2.140715 3.462041 3.919737 3.388868 9 H 2.138633 1.091233 2.175066 3.451645 3.905793 10 C 3.709861 2.467398 1.404384 2.555426 3.812066 11 C 4.132583 3.698861 2.473367 1.333494 2.405856 12 H 3.425702 3.905371 3.483848 2.190375 1.091395 13 H 2.182727 3.402585 3.960970 3.458647 2.139758 14 H 4.801231 4.594329 3.471442 2.130991 2.665320 15 O 5.771100 4.942041 3.494317 3.177943 4.428796 16 S 5.835411 4.751581 3.396991 3.693643 5.076091 17 O 6.418346 5.217745 3.978449 4.449293 5.907936 18 H 4.800194 4.106733 2.763519 2.132944 3.415451 19 H 4.115331 2.925216 2.127563 3.249721 4.352126 6 7 8 9 10 6 C 0.000000 7 H 4.949660 0.000000 8 H 2.180631 4.981763 0.000000 9 H 3.437730 2.739976 2.488966 0.000000 10 C 4.254704 1.080820 4.595086 2.654861 0.000000 11 C 3.627702 3.737027 5.212283 4.579606 3.061635 12 H 2.137320 5.514145 4.305911 4.996518 4.680047 13 H 1.088208 6.025261 2.475515 4.310445 5.330400 14 H 4.000869 4.814977 5.856976 5.546865 4.111274 15 O 5.553863 3.659681 6.840028 5.522663 3.044015 16 S 5.972790 2.766537 6.825382 5.054687 2.400000 17 O 6.726285 2.655734 7.348349 5.333359 2.857842 18 H 4.533841 3.338562 5.861962 4.806187 2.891248 19 H 4.706615 1.752956 4.916292 2.961103 1.077542 11 12 13 14 15 11 C 0.000000 12 H 2.626132 0.000000 13 H 4.524329 2.497506 0.000000 14 H 1.086140 2.417662 4.717412 0.000000 15 O 2.406635 4.661349 6.508687 2.850830 0.000000 16 S 3.297735 5.563781 7.009065 4.036152 1.452715 17 O 4.001463 6.470354 7.799666 4.803341 2.540850 18 H 1.094134 3.713660 5.491244 1.830250 1.932161 19 H 3.811302 5.195533 5.728640 4.780655 3.352295 16 17 18 19 16 S 0.000000 17 O 1.440615 0.000000 18 H 2.663662 3.096298 0.000000 19 H 2.529973 3.203814 3.714404 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 3.201644 -0.956477 -0.023946 2 6 0 1.958210 -1.493399 0.103084 3 6 0 0.754618 -0.677191 0.074922 4 6 0 0.973340 0.775112 0.191626 5 6 0 2.308370 1.290950 -0.112808 6 6 0 3.380704 0.465413 -0.192494 7 1 0 -0.828796 -2.006558 0.625190 8 1 0 4.093283 -1.588265 -0.019899 9 1 0 1.816547 -2.571954 0.189347 10 6 0 -0.491493 -1.296057 -0.116151 11 6 0 0.041534 1.627705 0.619446 12 1 0 2.413912 2.371272 -0.226428 13 1 0 4.383474 0.843434 -0.381568 14 1 0 0.154263 2.706615 0.565167 15 8 0 -2.111461 1.266145 -0.393360 16 16 0 -2.559596 -0.115551 -0.415074 17 8 0 -3.170169 -0.756892 0.721260 18 1 0 -0.884814 1.297716 1.099150 19 1 0 -0.702848 -1.693811 -1.095037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3232577 0.5582820 0.4716662 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 329.3533512066 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011647 -0.000176 0.003691 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643628953803E-01 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 1.0019 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 0.001397819 -0.001233186 -0.000243959 2 6 -0.000470349 0.002081522 -0.003094044 3 6 0.009100106 -0.003565117 0.000737727 4 6 -0.022308937 -0.024146962 0.011832069 5 6 -0.003137041 -0.001019365 0.001415902 6 6 0.000518490 0.001510124 0.000151417 7 1 0.000374598 -0.000315686 0.000500989 8 1 -0.000270162 -0.000166062 0.000557276 9 1 0.000547564 -0.000407836 -0.000281324 10 6 -0.000621325 0.014964232 0.002625322 11 6 0.021250009 0.017400083 -0.009636323 12 1 0.000157401 0.000405652 0.000398524 13 1 -0.000290773 -0.000079175 -0.000022402 14 1 0.000684237 0.001463655 -0.001702046 15 8 -0.001791034 0.002904645 0.003542037 16 16 -0.011117489 -0.013545685 -0.003976768 17 8 0.002445379 -0.000230931 -0.000819279 18 1 0.001313234 0.002055001 -0.002689283 19 1 0.002218273 0.001925091 0.000704165 ------------------------------------------------------------------- Cartesian Forces: Max 0.024146962 RMS 0.007023555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031839444 RMS 0.003995566 Search for a saddle point. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03435 -0.00612 0.00473 0.01027 0.01164 Eigenvalues --- 0.01384 0.01636 0.01905 0.02021 0.02313 Eigenvalues --- 0.02581 0.02787 0.02851 0.03025 0.03316 Eigenvalues --- 0.04073 0.04795 0.05131 0.05596 0.06018 Eigenvalues --- 0.08074 0.08848 0.09634 0.10008 0.10917 Eigenvalues --- 0.10957 0.11086 0.12280 0.15001 0.15320 Eigenvalues --- 0.15736 0.23642 0.23914 0.25175 0.25580 Eigenvalues --- 0.26319 0.26405 0.27521 0.28078 0.31658 Eigenvalues --- 0.35913 0.37134 0.41805 0.47838 0.51252 Eigenvalues --- 0.52446 0.53380 0.55193 0.714181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D18 1 0.39116 0.38193 0.37631 0.36708 0.22071 D21 D14 A24 D16 D43 1 0.20586 -0.16345 0.16310 -0.14835 0.13236 RFO step: Lambda0=8.325536193D-05 Lambda=-9.65211377D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.11849998 RMS(Int)= 0.01178506 Iteration 2 RMS(Cart)= 0.01458016 RMS(Int)= 0.00174572 Iteration 3 RMS(Cart)= 0.00026266 RMS(Int)= 0.00172968 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00172968 Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57069 -0.00074 0.00000 -0.00901 -0.00865 2.56204 R2 2.72687 0.00096 0.00000 0.00829 0.00938 2.73625 R3 2.06508 0.00027 0.00000 0.00104 0.00104 2.06612 R4 2.74864 -0.00098 0.00000 0.00793 0.00721 2.75585 R5 2.06213 0.00053 0.00000 0.00176 0.00176 2.06389 R6 2.78415 -0.00418 0.00000 -0.00896 -0.01036 2.77380 R7 2.65390 -0.01015 0.00000 -0.07440 -0.07507 2.57883 R8 2.76512 0.00241 0.00000 -0.00521 -0.00560 2.75952 R9 2.51994 0.03184 0.00000 0.11530 0.11590 2.63584 R10 2.56179 -0.00093 0.00000 -0.00548 -0.00477 2.55701 R11 2.06244 0.00045 0.00000 0.00037 0.00037 2.06280 R12 2.05642 0.00024 0.00000 0.00023 0.00023 2.05665 R13 2.04245 -0.00006 0.00000 0.00642 0.00642 2.04887 R14 4.53534 -0.01379 0.00000 0.00000 0.00000 4.53534 R15 2.03626 0.00015 0.00000 0.00109 0.00109 2.03735 R16 2.05251 0.00111 0.00000 0.00045 0.00045 2.05296 R17 4.54788 0.00072 0.00000 0.00000 0.00000 4.54788 R18 2.06761 0.00183 0.00000 0.00036 0.00036 2.06797 R19 2.74523 0.00456 0.00000 0.00990 0.01035 2.75559 R20 2.72237 0.00186 0.00000 -0.00381 -0.00381 2.71856 A1 2.10977 0.00003 0.00000 0.00240 0.00215 2.11192 A2 2.11445 0.00012 0.00000 0.00303 0.00314 2.11760 A3 2.05881 -0.00015 0.00000 -0.00553 -0.00541 2.05339 A4 2.13303 0.00048 0.00000 -0.00369 -0.00585 2.12717 A5 2.11315 0.00022 0.00000 0.00702 0.00797 2.12111 A6 2.03615 -0.00073 0.00000 -0.00432 -0.00339 2.03276 A7 2.01393 -0.00028 0.00000 -0.02154 -0.02195 1.99199 A8 2.08240 -0.00044 0.00000 0.01793 0.02217 2.10457 A9 2.18571 0.00072 0.00000 0.00517 0.00080 2.18651 A10 2.05609 0.00100 0.00000 0.01053 0.00989 2.06599 A11 2.15547 -0.00518 0.00000 -0.02982 -0.03319 2.12228 A12 2.07019 0.00416 0.00000 0.01796 0.02163 2.09182 A13 2.11678 -0.00082 0.00000 -0.01286 -0.01436 2.10242 A14 2.04749 0.00026 0.00000 0.00141 0.00215 2.04964 A15 2.11785 0.00056 0.00000 0.01195 0.01265 2.13050 A16 2.08867 -0.00067 0.00000 -0.00211 -0.00209 2.08658 A17 2.06796 0.00016 0.00000 -0.00378 -0.00379 2.06417 A18 2.12655 0.00052 0.00000 0.00588 0.00587 2.13242 A19 2.06380 -0.00112 0.00000 0.01182 0.01176 2.07556 A20 2.17097 0.00800 0.00000 0.04177 0.03551 2.20648 A21 2.04913 0.00013 0.00000 0.05224 0.05369 2.10282 A22 1.71111 -0.00377 0.00000 -0.01123 -0.00810 1.70301 A23 1.89572 0.00028 0.00000 -0.02421 -0.02604 1.86968 A24 1.47002 -0.00446 0.00000 -0.10889 -0.10773 1.36230 A25 2.14904 0.00132 0.00000 -0.00862 -0.00778 2.14126 A26 1.97583 -0.00510 0.00000 -0.09556 -0.09636 1.87948 A27 2.14057 0.00043 0.00000 0.00513 0.00668 2.14725 A28 1.79369 0.00233 0.00000 0.06210 0.06315 1.85684 A29 1.99256 -0.00177 0.00000 0.00154 -0.00178 1.99078 A30 0.90432 0.00292 0.00000 0.09382 0.09443 0.99875 A31 2.00992 -0.00131 0.00000 0.10290 0.09951 2.10943 A32 1.77231 0.00010 0.00000 -0.07460 -0.07803 1.69428 A33 1.61881 0.00333 0.00000 0.08054 0.08265 1.70146 A34 2.14406 -0.00054 0.00000 0.03692 0.04037 2.18443 D1 0.00148 0.00037 0.00000 0.03446 0.03490 0.03638 D2 3.09709 -0.00032 0.00000 0.00811 0.00826 3.10534 D3 -3.12049 0.00063 0.00000 0.04104 0.04129 -3.07920 D4 -0.02488 -0.00006 0.00000 0.01468 0.01464 -0.01024 D5 0.09631 0.00013 0.00000 0.02561 0.02571 0.12202 D6 -3.04518 -0.00007 0.00000 0.02054 0.02023 -3.02496 D7 -3.06429 -0.00012 0.00000 0.01933 0.01964 -3.04466 D8 0.07740 -0.00032 0.00000 0.01425 0.01416 0.09156 D9 -0.21994 -0.00100 0.00000 -0.09339 -0.09321 -0.31315 D10 2.87299 -0.00104 0.00000 -0.06001 -0.06023 2.81276 D11 2.96572 -0.00036 0.00000 -0.06842 -0.06813 2.89759 D12 -0.22454 -0.00040 0.00000 -0.03504 -0.03515 -0.25968 D13 0.34081 0.00104 0.00000 0.10056 0.10131 0.44213 D14 -2.74249 0.00112 0.00000 0.12690 0.12762 -2.61487 D15 -2.74883 0.00112 0.00000 0.06459 0.06590 -2.68293 D16 0.45106 0.00121 0.00000 0.09092 0.09220 0.54326 D17 1.08944 -0.00151 0.00000 0.02385 0.02570 1.11514 D18 -3.02848 -0.00015 0.00000 0.06586 0.06830 -2.96018 D19 -1.23840 -0.00077 0.00000 -0.01442 -0.01473 -1.25312 D20 -2.10598 -0.00159 0.00000 0.06003 0.06200 -2.04398 D21 0.05928 -0.00023 0.00000 0.10204 0.10460 0.16388 D22 1.84937 -0.00085 0.00000 0.02176 0.02157 1.87094 D23 -0.26412 -0.00048 0.00000 -0.04903 -0.04923 -0.31336 D24 2.92648 -0.00041 0.00000 -0.06098 -0.06096 2.86552 D25 2.82210 -0.00088 0.00000 -0.07568 -0.07694 2.74516 D26 -0.27048 -0.00081 0.00000 -0.08763 -0.08867 -0.35915 D27 -2.97777 0.00000 0.00000 -0.08801 -0.08870 -3.06646 D28 -0.80407 -0.00068 0.00000 -0.10476 -0.10146 -0.90553 D29 0.21499 0.00036 0.00000 -0.03898 -0.03949 0.17549 D30 0.22256 0.00019 0.00000 -0.06123 -0.06160 0.16096 D31 2.39626 -0.00049 0.00000 -0.07798 -0.07437 2.32189 D32 -2.86787 0.00055 0.00000 -0.01220 -0.01240 -2.88027 D33 0.04061 -0.00032 0.00000 -0.01832 -0.01888 0.02172 D34 -3.10109 -0.00011 0.00000 -0.01307 -0.01318 -3.11427 D35 3.13121 -0.00040 0.00000 -0.00622 -0.00694 3.12427 D36 -0.01049 -0.00019 0.00000 -0.00097 -0.00124 -0.01173 D37 0.03931 -0.00081 0.00000 -0.21751 -0.21660 -0.17729 D38 -2.13075 -0.00119 0.00000 -0.26371 -0.26279 -2.39354 D39 2.35223 0.00012 0.00000 -0.17788 -0.17712 2.17510 D40 0.18217 -0.00027 0.00000 -0.22408 -0.22331 -0.04114 D41 -2.04521 0.00012 0.00000 -0.21429 -0.21298 -2.25820 D42 2.06792 -0.00027 0.00000 -0.26049 -0.25917 1.80874 D43 0.82435 0.00202 0.00000 -0.01605 -0.02032 0.80403 D44 -3.10289 0.00189 0.00000 -0.04730 -0.05142 3.12888 D45 -1.16836 -0.00228 0.00000 -0.09758 -0.09350 -1.26186 D46 -0.34516 -0.00299 0.00000 0.10753 0.10703 -0.23813 D47 1.41699 0.00102 0.00000 0.16737 0.16630 1.58329 Item Value Threshold Converged? Maximum Force 0.032466 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.703379 0.001800 NO RMS Displacement 0.127286 0.001200 NO Predicted change in Energy=-7.314445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974193 -0.948317 -0.150269 2 6 0 -1.725007 -1.426304 -0.372038 3 6 0 -0.539306 -0.597459 -0.188005 4 6 0 -0.813308 0.844308 -0.160553 5 6 0 -2.142862 1.290347 0.246560 6 6 0 -3.187164 0.429943 0.239141 7 1 0 1.105337 -1.742214 -0.861472 8 1 0 -3.853004 -1.593217 -0.235056 9 1 0 -1.551833 -2.472490 -0.633431 10 6 0 0.691077 -1.168848 -0.039789 11 6 0 0.125295 1.775192 -0.605542 12 1 0 -2.259720 2.341290 0.517540 13 1 0 -4.194291 0.738455 0.512967 14 1 0 -0.030920 2.847654 -0.530451 15 8 0 2.203467 1.311495 0.516098 16 16 0 2.711256 -0.051724 0.616652 17 8 0 3.590191 -0.680485 -0.332928 18 1 0 1.037331 1.493511 -1.140699 19 1 0 0.947273 -1.687363 0.870072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355772 0.000000 3 C 2.460325 1.458334 0.000000 4 C 2.807674 2.455932 1.467830 0.000000 5 C 2.420786 2.817350 2.514766 1.460275 0.000000 6 C 1.447963 2.440716 2.872135 2.442671 1.353114 7 H 4.216473 2.889670 2.113971 3.295844 4.579843 8 H 1.093341 2.138925 3.460396 3.897029 3.386958 9 H 2.140012 1.092163 2.177006 3.430770 3.909302 10 C 3.673560 2.452373 1.364660 2.516060 3.763090 11 C 4.151097 3.705094 2.499102 1.394825 2.470969 12 H 3.431902 3.907945 3.477623 2.189263 1.091589 13 H 2.184885 3.400997 3.954105 3.449040 2.141009 14 H 4.818380 4.600189 3.499219 2.182281 2.736649 15 O 5.688494 4.870035 3.415066 3.126828 4.354730 16 S 5.806580 4.748410 3.392853 3.718800 5.049810 17 O 6.572384 5.367411 4.132873 4.663208 6.089982 18 H 4.799562 4.092269 2.786677 2.192491 3.475541 19 H 4.118881 2.958389 2.125402 3.251337 4.336410 6 7 8 9 10 6 C 0.000000 7 H 4.935097 0.000000 8 H 2.182059 4.999975 0.000000 9 H 3.443806 2.765115 2.495438 0.000000 10 C 4.204128 1.084215 4.568030 2.661305 0.000000 11 C 3.673632 3.660345 5.225927 4.566874 3.050829 12 H 2.142640 5.468116 4.311067 4.999831 4.619403 13 H 1.088332 6.010729 2.472389 4.313580 5.273535 14 H 4.049626 4.739994 5.866594 5.534231 4.110270 15 O 5.469254 3.525440 6.758878 5.453645 2.957775 16 S 5.930082 2.760721 6.796405 5.059322 2.400000 17 O 6.891506 2.753384 7.499588 5.453622 2.954537 18 H 4.569627 3.248462 5.853499 4.763429 2.901732 19 H 4.687710 1.739609 4.926747 3.020344 1.078120 11 12 13 14 15 11 C 0.000000 12 H 2.696309 0.000000 13 H 4.580908 2.512303 0.000000 14 H 1.086378 2.514406 4.782374 0.000000 15 O 2.406635 4.580450 6.423371 2.906465 0.000000 16 S 3.393903 5.517875 6.951382 4.152321 1.458194 17 O 4.255605 6.638967 7.957832 5.059568 2.571348 18 H 1.094324 3.786691 5.538464 1.829554 2.034203 19 H 3.852581 5.161311 5.696297 4.846103 3.270547 16 17 18 19 16 S 0.000000 17 O 1.438599 0.000000 18 H 2.877162 3.449036 0.000000 19 H 2.418920 3.073439 3.764209 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 3.182766 -0.997072 -0.040088 2 6 0 1.947890 -1.499305 0.206820 3 6 0 0.751479 -0.667853 0.143371 4 6 0 1.018479 0.773972 0.209510 5 6 0 2.324542 1.258636 -0.228331 6 6 0 3.371081 0.407729 -0.336177 7 1 0 -0.853497 -1.871304 0.810177 8 1 0 4.067067 -1.640004 -0.046738 9 1 0 1.791749 -2.563194 0.398078 10 6 0 -0.482636 -1.235742 0.013908 11 6 0 0.099701 1.662499 0.767995 12 1 0 2.423945 2.327564 -0.426014 13 1 0 4.362238 0.743025 -0.635595 14 1 0 0.248054 2.738695 0.765082 15 8 0 -2.029856 1.267734 -0.281310 16 16 0 -2.536995 -0.088015 -0.457613 17 8 0 -3.365404 -0.791686 0.484805 18 1 0 -0.783611 1.335339 1.325016 19 1 0 -0.781761 -1.687449 -0.918201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3213887 0.5514943 0.4676203 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 328.5824873355 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000949 0.001638 0.006435 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.647965206003E-01 A.U. after 21 cycles NFock= 20 Conv=0.10D-07 -V/T= 1.0019 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 -0.002679884 0.000991194 0.000948447 2 6 0.000602522 -0.002143643 -0.001020140 3 6 -0.019117259 0.013682118 -0.004107662 4 6 0.025280035 0.025502320 -0.008851128 5 6 0.004510950 0.001757255 -0.000651260 6 6 -0.002071271 -0.001784236 -0.000239912 7 1 -0.000017775 -0.001532351 0.000671307 8 1 0.000093268 0.000205741 -0.000104797 9 1 -0.000001193 0.000300488 -0.000051436 10 6 0.032358382 -0.005974067 0.002907950 11 6 -0.023281664 -0.025814252 0.009955960 12 1 0.000065115 -0.000269278 -0.000121183 13 1 0.000157156 -0.000047441 -0.000053519 14 1 -0.000502798 -0.002098044 0.001156720 15 8 0.001071802 -0.002565249 0.000220208 16 16 -0.012627605 0.000311118 -0.004335884 17 8 -0.001744702 0.000744581 -0.000093591 18 1 -0.001280974 -0.001298114 0.002149737 19 1 -0.000814105 0.000031861 0.001620182 ------------------------------------------------------------------- Cartesian Forces: Max 0.032358382 RMS 0.008976161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038845351 RMS 0.004871264 Search for a saddle point. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03428 -0.00597 0.00364 0.01027 0.01163 Eigenvalues --- 0.01388 0.01638 0.01910 0.02043 0.02310 Eigenvalues --- 0.02581 0.02783 0.02858 0.03026 0.03321 Eigenvalues --- 0.04261 0.05031 0.05098 0.05603 0.06012 Eigenvalues --- 0.08022 0.08888 0.09581 0.10005 0.10913 Eigenvalues --- 0.10944 0.11077 0.12222 0.14902 0.15183 Eigenvalues --- 0.15757 0.23638 0.23915 0.25241 0.25586 Eigenvalues --- 0.26309 0.26401 0.27495 0.28078 0.31620 Eigenvalues --- 0.36036 0.38459 0.42705 0.47795 0.51052 Eigenvalues --- 0.52494 0.53564 0.55904 0.714511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D18 1 0.39164 0.38205 0.37392 0.36432 0.21872 D21 A24 D14 D16 D43 1 0.20100 0.16616 -0.16612 -0.14910 0.13594 RFO step: Lambda0=4.958198287D-05 Lambda=-8.53871842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11691297 RMS(Int)= 0.01019101 Iteration 2 RMS(Cart)= 0.01198838 RMS(Int)= 0.00177632 Iteration 3 RMS(Cart)= 0.00020884 RMS(Int)= 0.00176420 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00176420 Iteration 1 RMS(Cart)= 0.00005059 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56204 0.00243 0.00000 0.00807 0.00834 2.57038 R2 2.73625 -0.00058 0.00000 0.00655 0.00719 2.74345 R3 2.06612 -0.00019 0.00000 -0.00167 -0.00167 2.06444 R4 2.75585 0.00204 0.00000 -0.00279 -0.00314 2.75272 R5 2.06389 -0.00028 0.00000 -0.00349 -0.00349 2.06040 R6 2.77380 -0.00133 0.00000 0.00651 0.00506 2.77885 R7 2.57883 0.02219 0.00000 0.08616 0.08592 2.66476 R8 2.75952 -0.00231 0.00000 0.00855 0.00837 2.76789 R9 2.63584 -0.03885 0.00000 -0.12914 -0.13024 2.50560 R10 2.55701 0.00259 0.00000 0.00629 0.00674 2.56376 R11 2.06280 -0.00030 0.00000 -0.00226 -0.00226 2.06055 R12 2.05665 -0.00017 0.00000 -0.00080 -0.00080 2.05585 R13 2.04887 0.00029 0.00000 -0.00593 -0.00593 2.04294 R14 4.53534 -0.01314 0.00000 0.00000 0.00000 4.53534 R15 2.03735 0.00116 0.00000 -0.00023 -0.00023 2.03712 R16 2.05296 -0.00192 0.00000 -0.00220 -0.00220 2.05076 R17 4.54788 -0.00192 0.00000 0.00000 0.00000 4.54788 R18 2.06797 -0.00178 0.00000 -0.00144 -0.00144 2.06653 R19 2.75559 -0.00551 0.00000 -0.03205 -0.03118 2.72441 R20 2.71856 -0.00133 0.00000 -0.00922 -0.00922 2.70933 A1 2.11192 -0.00061 0.00000 0.00046 0.00017 2.11208 A2 2.11760 0.00039 0.00000 0.00172 0.00188 2.11947 A3 2.05339 0.00023 0.00000 -0.00217 -0.00203 2.05137 A4 2.12717 -0.00047 0.00000 -0.01867 -0.01990 2.10727 A5 2.12111 0.00029 0.00000 0.01061 0.01122 2.13233 A6 2.03276 0.00019 0.00000 0.00729 0.00789 2.04065 A7 1.99199 0.00022 0.00000 0.00979 0.00986 2.00184 A8 2.10457 0.00092 0.00000 0.02209 0.02657 2.13114 A9 2.18651 -0.00115 0.00000 -0.03177 -0.03634 2.15017 A10 2.06599 0.00058 0.00000 -0.01973 -0.02022 2.04577 A11 2.12228 0.00192 0.00000 -0.02273 -0.02669 2.09559 A12 2.09182 -0.00255 0.00000 0.03832 0.04155 2.13337 A13 2.10242 0.00050 0.00000 -0.00605 -0.00679 2.09563 A14 2.04964 -0.00029 0.00000 -0.00169 -0.00134 2.04830 A15 2.13050 -0.00021 0.00000 0.00790 0.00830 2.13879 A16 2.08658 -0.00013 0.00000 0.00446 0.00451 2.09109 A17 2.06417 0.00006 0.00000 -0.00376 -0.00379 2.06038 A18 2.13242 0.00007 0.00000 -0.00071 -0.00073 2.13169 A19 2.07556 0.00147 0.00000 0.01850 0.02009 2.09565 A20 2.20648 -0.00595 0.00000 -0.06950 -0.07356 2.13292 A21 2.10282 -0.00024 0.00000 0.00109 0.00070 2.10353 A22 1.70301 0.00294 0.00000 0.04366 0.04457 1.74758 A23 1.86968 -0.00025 0.00000 -0.00473 -0.00532 1.86436 A24 1.36230 0.00231 0.00000 0.00924 0.01181 1.37411 A25 2.14126 -0.00218 0.00000 -0.00021 0.00084 2.14210 A26 1.87948 0.00483 0.00000 -0.00280 -0.01037 1.86911 A27 2.14725 0.00076 0.00000 0.02635 0.02460 2.17185 A28 1.85684 -0.00267 0.00000 -0.04510 -0.04209 1.81475 A29 1.99078 0.00141 0.00000 -0.02272 -0.02270 1.96808 A30 0.99875 -0.00159 0.00000 0.02212 0.02473 1.02348 A31 2.10943 -0.00006 0.00000 -0.04201 -0.04780 2.06164 A32 1.69428 0.00085 0.00000 0.05602 0.05045 1.74473 A33 1.70146 -0.00313 0.00000 -0.05355 -0.05325 1.64821 A34 2.18443 0.00064 0.00000 0.04503 0.04631 2.23074 D1 0.03638 0.00011 0.00000 0.02220 0.02169 0.05807 D2 3.10534 0.00017 0.00000 0.00955 0.00958 3.11493 D3 -3.07920 -0.00013 0.00000 0.02147 0.02096 -3.05824 D4 -0.01024 -0.00007 0.00000 0.00882 0.00886 -0.00138 D5 0.12202 -0.00018 0.00000 0.01900 0.01847 0.14048 D6 -3.02496 -0.00025 0.00000 0.01660 0.01665 -3.00831 D7 -3.04466 0.00005 0.00000 0.01975 0.01922 -3.02544 D8 0.09156 -0.00001 0.00000 0.01736 0.01740 0.10896 D9 -0.31315 0.00008 0.00000 -0.07297 -0.07249 -0.38565 D10 2.81276 -0.00005 0.00000 -0.06587 -0.06510 2.74766 D11 2.89759 0.00001 0.00000 -0.06113 -0.06122 2.83637 D12 -0.25968 -0.00011 0.00000 -0.05403 -0.05382 -0.31351 D13 0.44213 -0.00012 0.00000 0.08191 0.08160 0.52373 D14 -2.61487 0.00073 0.00000 0.13654 0.13328 -2.48159 D15 -2.68293 -0.00001 0.00000 0.07384 0.07346 -2.60948 D16 0.54326 0.00084 0.00000 0.12847 0.12513 0.66839 D17 1.11514 0.00056 0.00000 0.05202 0.05174 1.16688 D18 -2.96018 0.00031 0.00000 0.06729 0.06434 -2.89585 D19 -1.25312 -0.00073 0.00000 0.03303 0.03154 -1.22159 D20 -2.04398 0.00043 0.00000 0.06043 0.06028 -1.98371 D21 0.16388 0.00018 0.00000 0.07570 0.07287 0.23675 D22 1.87094 -0.00086 0.00000 0.04143 0.04007 1.91101 D23 -0.31336 0.00015 0.00000 -0.04134 -0.04034 -0.35369 D24 2.86552 0.00017 0.00000 -0.04625 -0.04574 2.81978 D25 2.74516 -0.00046 0.00000 -0.09798 -0.09671 2.64846 D26 -0.35915 -0.00044 0.00000 -0.10289 -0.10210 -0.46125 D27 -3.06646 -0.00077 0.00000 -0.11471 -0.11312 3.10360 D28 -0.90553 -0.00163 0.00000 -0.18258 -0.18189 -1.08742 D29 0.17549 -0.00078 0.00000 -0.15740 -0.15810 0.01739 D30 0.16096 -0.00007 0.00000 -0.05648 -0.05563 0.10533 D31 2.32189 -0.00093 0.00000 -0.12435 -0.12441 2.19749 D32 -2.88027 -0.00008 0.00000 -0.09916 -0.10061 -2.98088 D33 0.02172 -0.00017 0.00000 -0.00658 -0.00622 0.01550 D34 -3.11427 -0.00010 0.00000 -0.00409 -0.00432 -3.11859 D35 3.12427 -0.00019 0.00000 -0.00167 -0.00077 3.12350 D36 -0.01173 -0.00013 0.00000 0.00082 0.00114 -0.01059 D37 -0.17729 0.00123 0.00000 -0.20504 -0.20462 -0.38191 D38 -2.39354 0.00114 0.00000 -0.25271 -0.25102 -2.64456 D39 2.17510 0.00146 0.00000 -0.18921 -0.19084 1.98426 D40 -0.04114 0.00138 0.00000 -0.23688 -0.23724 -0.27838 D41 -2.25820 0.00085 0.00000 -0.20129 -0.20263 -2.46083 D42 1.80874 0.00077 0.00000 -0.24895 -0.24903 1.55971 D43 0.80403 0.00065 0.00000 -0.03431 -0.03423 0.76980 D44 3.12888 -0.00062 0.00000 -0.06872 -0.06812 3.06077 D45 -1.26186 0.00246 0.00000 -0.06754 -0.06905 -1.33091 D46 -0.23813 0.00362 0.00000 0.16352 0.16506 -0.07307 D47 1.58329 0.00052 0.00000 0.15237 0.15242 1.73572 Item Value Threshold Converged? Maximum Force 0.038370 0.000450 NO RMS Force 0.004727 0.000300 NO Maximum Displacement 0.676428 0.001800 NO RMS Displacement 0.124116 0.001200 NO Predicted change in Energy=-6.793643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978266 -0.923012 -0.147778 2 6 0 -1.745803 -1.409423 -0.455250 3 6 0 -0.552169 -0.602458 -0.240900 4 6 0 -0.792949 0.846982 -0.181433 5 6 0 -2.092844 1.289701 0.328103 6 6 0 -3.147215 0.435972 0.334151 7 1 0 1.190529 -1.687717 -0.926604 8 1 0 -3.873043 -1.544216 -0.231085 9 1 0 -1.594347 -2.434225 -0.795294 10 6 0 0.725996 -1.179460 -0.093168 11 6 0 0.079091 1.687934 -0.720296 12 1 0 -2.173550 2.323893 0.664097 13 1 0 -4.132406 0.735554 0.685143 14 1 0 -0.071982 2.762522 -0.731651 15 8 0 2.156824 1.405469 0.460862 16 16 0 2.601702 0.063247 0.741941 17 8 0 3.574183 -0.708669 0.025023 18 1 0 0.992076 1.383499 -1.239576 19 1 0 0.973792 -1.741817 0.792513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360184 0.000000 3 C 2.448953 1.456674 0.000000 4 C 2.812405 2.464604 1.470506 0.000000 5 C 2.430336 2.831846 2.505536 1.464702 0.000000 6 C 1.451770 2.447978 2.853644 2.444857 1.356683 7 H 4.309315 2.986915 2.164480 3.303659 4.606500 8 H 1.092456 2.143262 3.451841 3.899650 3.393064 9 H 2.149016 1.090315 2.179187 3.432985 3.921498 10 C 3.713530 2.508740 1.410129 2.534059 3.770953 11 C 4.061065 3.604734 2.423676 1.325906 2.444388 12 H 3.442253 3.920913 3.465751 2.191403 1.090394 13 H 2.185552 3.405481 3.932675 3.451861 2.143449 14 H 4.729752 4.503688 3.434313 2.119393 2.715909 15 O 5.671103 4.898303 3.444253 3.070116 4.253316 16 S 5.735883 4.743714 3.369873 3.604236 4.869724 17 O 6.558230 5.387389 4.136276 4.640530 6.016688 18 H 4.719707 3.988930 2.706672 2.143323 3.461668 19 H 4.144074 3.010580 2.166711 3.282046 4.337053 6 7 8 9 10 6 C 0.000000 7 H 4.991551 0.000000 8 H 2.183452 5.113130 0.000000 9 H 3.453270 2.886183 2.510558 0.000000 10 C 4.218292 1.081079 4.615542 2.729727 0.000000 11 C 3.617778 3.559898 5.128887 4.449518 3.005615 12 H 2.149683 5.471780 4.318784 5.010487 4.610239 13 H 1.087909 6.066598 2.470646 4.322145 5.279879 14 H 4.000729 4.629964 5.765989 5.415517 4.072303 15 O 5.393404 3.525136 6.748238 5.512935 3.006006 16 S 5.775402 2.800237 6.741887 5.119305 2.400000 17 O 6.825171 2.746986 7.498327 5.510369 2.889252 18 H 4.528593 3.093493 5.766971 4.632708 2.820250 19 H 4.683541 1.733570 4.957682 3.097725 1.077997 11 12 13 14 15 11 C 0.000000 12 H 2.719445 0.000000 13 H 4.540815 2.521980 0.000000 14 H 1.085215 2.560683 4.754256 0.000000 15 O 2.406635 4.431360 6.328784 2.869016 0.000000 16 S 3.337860 5.283901 6.767824 4.075064 1.441694 17 O 4.302891 6.530030 7.868485 5.090800 2.582333 18 H 1.093560 3.811759 5.512231 1.814363 2.061216 19 H 3.853864 5.143175 5.676456 4.868859 3.378603 16 17 18 19 16 S 0.000000 17 O 1.433718 0.000000 18 H 2.874087 3.555792 0.000000 19 H 2.431235 2.901460 3.727910 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 3.181156 -0.950983 -0.084910 2 6 0 1.983185 -1.485964 0.273923 3 6 0 0.764062 -0.691183 0.210956 4 6 0 0.976458 0.763480 0.246066 5 6 0 2.227200 1.271692 -0.322015 6 6 0 3.291683 0.443982 -0.471552 7 1 0 -0.904670 -1.862911 0.937150 8 1 0 4.089495 -1.557134 -0.115898 9 1 0 1.874102 -2.536648 0.544016 10 6 0 -0.512179 -1.282945 0.113547 11 6 0 0.133949 1.542006 0.910974 12 1 0 2.265896 2.329894 -0.582149 13 1 0 4.242838 0.790646 -0.869892 14 1 0 0.268219 2.615666 0.994150 15 8 0 -2.021757 1.304866 -0.132379 16 16 0 -2.464917 -0.021520 -0.482794 17 8 0 -3.368379 -0.866520 0.241967 18 1 0 -0.732508 1.179311 1.470956 19 1 0 -0.816690 -1.781767 -0.792283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2928358 0.5631884 0.4786841 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 329.4413677040 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014390 -0.000498 -0.002326 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.653310429588E-01 A.U. after 24 cycles NFock= 23 Conv=0.55D-08 -V/T= 1.0019 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 0.001624048 0.001220766 0.000173980 2 6 0.000596105 0.002309327 0.004772501 3 6 0.022488862 -0.013771394 0.002130746 4 6 -0.024753180 -0.025649688 0.012136179 5 6 -0.002725721 -0.002486851 -0.000360147 6 6 0.002480158 0.000196299 -0.000488403 7 1 -0.000261354 0.002237201 0.001248470 8 1 -0.000168811 -0.000037037 -0.000579498 9 1 0.000101912 -0.000171065 0.000257381 10 6 -0.010740551 0.014552296 0.000520369 11 6 0.024927533 0.026566145 -0.012801532 12 1 -0.000219542 0.000140022 -0.000282547 13 1 -0.000002222 0.000142645 0.000074239 14 1 0.001410128 0.002548320 0.000800258 15 8 -0.003545195 0.007845648 -0.003187840 16 16 -0.009826666 -0.012979973 -0.000187003 17 8 0.002394816 0.000270010 -0.002615992 18 1 0.000701789 -0.001153522 -0.001036486 19 1 -0.004482109 -0.001779147 -0.000574675 ------------------------------------------------------------------- Cartesian Forces: Max 0.026566145 RMS 0.008779927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037487102 RMS 0.004915857 Search for a saddle point. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03563 -0.00432 0.00434 0.01028 0.01164 Eigenvalues --- 0.01391 0.01630 0.01924 0.02076 0.02313 Eigenvalues --- 0.02580 0.02786 0.02854 0.03026 0.03319 Eigenvalues --- 0.04247 0.04881 0.05099 0.05596 0.06117 Eigenvalues --- 0.07884 0.08988 0.09549 0.09992 0.10909 Eigenvalues --- 0.10935 0.11068 0.12137 0.14678 0.15088 Eigenvalues --- 0.15747 0.23637 0.23916 0.25276 0.25591 Eigenvalues --- 0.26297 0.26395 0.27459 0.28077 0.31568 Eigenvalues --- 0.36018 0.39175 0.43863 0.47747 0.50854 Eigenvalues --- 0.52473 0.53645 0.57019 0.714111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D18 1 0.38984 0.38229 0.37534 0.36779 0.22527 D21 A24 D39 D41 D40 1 0.21077 0.16838 -0.16387 -0.15933 -0.15037 RFO step: Lambda0=5.931508457D-04 Lambda=-6.21231264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09746603 RMS(Int)= 0.01119457 Iteration 2 RMS(Cart)= 0.01285410 RMS(Int)= 0.00204819 Iteration 3 RMS(Cart)= 0.00016363 RMS(Int)= 0.00204202 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00204202 Iteration 1 RMS(Cart)= 0.00006090 RMS(Int)= 0.00001604 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00001683 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57038 -0.00158 0.00000 -0.00714 -0.00703 2.56335 R2 2.74345 -0.00172 0.00000 -0.00003 0.00048 2.74393 R3 2.06444 0.00020 0.00000 0.00137 0.00137 2.06581 R4 2.75272 -0.00316 0.00000 0.00583 0.00544 2.75815 R5 2.06040 0.00009 0.00000 0.00145 0.00145 2.06185 R6 2.77885 0.00150 0.00000 0.00682 0.00636 2.78522 R7 2.66476 -0.02412 0.00000 -0.09863 -0.09851 2.56625 R8 2.76789 0.00002 0.00000 -0.00911 -0.00922 2.75867 R9 2.50560 0.03749 0.00000 0.10112 0.10173 2.60733 R10 2.56376 -0.00329 0.00000 -0.00775 -0.00734 2.55642 R11 2.06055 0.00006 0.00000 0.00027 0.00027 2.06081 R12 2.05585 0.00007 0.00000 -0.00008 -0.00008 2.05577 R13 2.04294 -0.00213 0.00000 -0.00351 -0.00351 2.03944 R14 4.53534 -0.00817 0.00000 0.00000 0.00000 4.53534 R15 2.03712 -0.00057 0.00000 0.01016 0.01016 2.04727 R16 2.05076 0.00232 0.00000 -0.00742 -0.00742 2.04334 R17 4.54788 -0.00512 0.00000 0.00000 0.00000 4.54788 R18 2.06653 0.00140 0.00000 0.00509 0.00509 2.07162 R19 2.72441 0.00790 0.00000 0.02083 0.02035 2.74476 R20 2.70933 0.00279 0.00000 0.00778 0.00778 2.71712 A1 2.11208 0.00052 0.00000 0.00048 0.00015 2.11223 A2 2.11947 -0.00038 0.00000 -0.00236 -0.00221 2.11727 A3 2.05137 -0.00013 0.00000 0.00205 0.00220 2.05357 A4 2.10727 0.00093 0.00000 0.00551 0.00426 2.11153 A5 2.13233 -0.00038 0.00000 -0.00303 -0.00241 2.12992 A6 2.04065 -0.00053 0.00000 -0.00265 -0.00203 2.03862 A7 2.00184 -0.00127 0.00000 -0.03489 -0.03424 1.96760 A8 2.13114 -0.00168 0.00000 0.00975 0.01315 2.14429 A9 2.15017 0.00294 0.00000 0.02514 0.02109 2.17126 A10 2.04577 0.00007 0.00000 0.00706 0.00550 2.05127 A11 2.09559 -0.00070 0.00000 0.00302 0.00422 2.09981 A12 2.13337 0.00073 0.00000 -0.01535 -0.01562 2.11775 A13 2.09563 -0.00007 0.00000 -0.00654 -0.00708 2.08855 A14 2.04830 0.00015 0.00000 0.00421 0.00447 2.05277 A15 2.13879 -0.00009 0.00000 0.00246 0.00273 2.14152 A16 2.09109 -0.00004 0.00000 -0.00615 -0.00609 2.08500 A17 2.06038 0.00017 0.00000 0.00443 0.00439 2.06478 A18 2.13169 -0.00013 0.00000 0.00175 0.00171 2.13340 A19 2.09565 -0.00017 0.00000 0.00903 0.01129 2.10694 A20 2.13292 0.00313 0.00000 -0.05617 -0.06151 2.07141 A21 2.10353 -0.00305 0.00000 -0.02546 -0.02654 2.07699 A22 1.74758 -0.00203 0.00000 0.08145 0.08341 1.83099 A23 1.86436 0.00106 0.00000 -0.00800 -0.00893 1.85543 A24 1.37411 0.00197 0.00000 0.00958 0.01063 1.38474 A25 2.14210 0.00348 0.00000 0.02064 0.01831 2.16041 A26 1.86911 -0.00663 0.00000 -0.03789 -0.04219 1.82692 A27 2.17185 -0.00328 0.00000 -0.08088 -0.08136 2.09049 A28 1.81475 0.00238 0.00000 -0.02156 -0.01729 1.79746 A29 1.96808 -0.00010 0.00000 0.06468 0.06302 2.03111 A30 1.02348 0.00161 0.00000 -0.02928 -0.03199 0.99150 A31 2.06164 -0.00405 0.00000 -0.01535 -0.02616 2.03548 A32 1.74473 0.00538 0.00000 0.04987 0.04050 1.78523 A33 1.64821 0.00100 0.00000 -0.01974 -0.01755 1.63066 A34 2.23074 -0.00299 0.00000 -0.00561 -0.00489 2.22585 D1 0.05807 -0.00034 0.00000 0.01239 0.01230 0.07037 D2 3.11493 -0.00004 0.00000 0.00975 0.00963 3.12456 D3 -3.05824 -0.00042 0.00000 0.00404 0.00408 -3.05416 D4 -0.00138 -0.00012 0.00000 0.00141 0.00141 0.00003 D5 0.14048 0.00013 0.00000 0.02521 0.02529 0.16578 D6 -3.00831 0.00018 0.00000 0.02899 0.02916 -2.97914 D7 -3.02544 0.00020 0.00000 0.03318 0.03316 -2.99228 D8 0.10896 0.00026 0.00000 0.03696 0.03703 0.14599 D9 -0.38565 0.00076 0.00000 -0.05685 -0.05641 -0.44206 D10 2.74766 0.00017 0.00000 -0.05665 -0.05723 2.69043 D11 2.83637 0.00047 0.00000 -0.05431 -0.05383 2.78254 D12 -0.31351 -0.00012 0.00000 -0.05410 -0.05466 -0.36816 D13 0.52373 -0.00054 0.00000 0.07613 0.07640 0.60013 D14 -2.48159 -0.00148 0.00000 0.11956 0.11901 -2.36258 D15 -2.60948 0.00008 0.00000 0.07601 0.07729 -2.53219 D16 0.66839 -0.00086 0.00000 0.11944 0.11989 0.78828 D17 1.16688 0.00056 0.00000 -0.09063 -0.08995 1.07693 D18 -2.89585 0.00071 0.00000 -0.00972 -0.01050 -2.90634 D19 -1.22159 0.00333 0.00000 -0.05141 -0.05171 -1.27330 D20 -1.98371 -0.00010 0.00000 -0.09070 -0.09114 -2.07484 D21 0.23675 0.00005 0.00000 -0.00979 -0.01168 0.22507 D22 1.91101 0.00266 0.00000 -0.05148 -0.05290 1.85811 D23 -0.35369 -0.00018 0.00000 -0.05059 -0.05125 -0.40495 D24 2.81978 0.00003 0.00000 -0.05477 -0.05536 2.76442 D25 2.64846 0.00065 0.00000 -0.09344 -0.09264 2.55582 D26 -0.46125 0.00086 0.00000 -0.09761 -0.09675 -0.55800 D27 3.10360 0.00267 0.00000 0.01716 0.01993 3.12353 D28 -1.08742 0.00241 0.00000 -0.03269 -0.02941 -1.11683 D29 0.01739 0.00029 0.00000 -0.09135 -0.08951 -0.07211 D30 0.10533 0.00174 0.00000 0.06095 0.06241 0.16774 D31 2.19749 0.00149 0.00000 0.01110 0.01307 2.21056 D32 -2.98088 -0.00063 0.00000 -0.04757 -0.04702 -3.02790 D33 0.01550 0.00036 0.00000 -0.00601 -0.00577 0.00973 D34 -3.11859 0.00030 0.00000 -0.00996 -0.00981 -3.12840 D35 3.12350 0.00014 0.00000 -0.00159 -0.00142 3.12208 D36 -0.01059 0.00008 0.00000 -0.00554 -0.00546 -0.01605 D37 -0.38191 -0.00139 0.00000 -0.20367 -0.20417 -0.58608 D38 -2.64456 0.00012 0.00000 -0.20432 -0.20377 -2.84833 D39 1.98426 -0.00102 0.00000 -0.15256 -0.15418 1.83009 D40 -0.27838 0.00049 0.00000 -0.15321 -0.15377 -0.43216 D41 -2.46083 0.00064 0.00000 -0.17237 -0.17336 -2.63419 D42 1.55971 0.00215 0.00000 -0.17302 -0.17296 1.38675 D43 0.76980 -0.00169 0.00000 -0.23853 -0.23477 0.53503 D44 3.06077 0.00001 0.00000 -0.24992 -0.24699 2.81378 D45 -1.33091 -0.00134 0.00000 -0.16376 -0.16283 -1.49374 D46 -0.07307 -0.00427 0.00000 0.23174 0.23492 0.16185 D47 1.73572 0.00047 0.00000 0.24559 0.24395 1.97967 Item Value Threshold Converged? Maximum Force 0.037681 0.000450 NO RMS Force 0.004868 0.000300 NO Maximum Displacement 0.577075 0.001800 NO RMS Displacement 0.103115 0.001200 NO Predicted change in Energy=-4.522216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948793 -0.916182 -0.165196 2 6 0 -1.727845 -1.389360 -0.519299 3 6 0 -0.518144 -0.614276 -0.262092 4 6 0 -0.776895 0.834263 -0.177916 5 6 0 -2.047237 1.260189 0.401658 6 6 0 -3.101079 0.411962 0.401568 7 1 0 1.152740 -1.751996 -0.910124 8 1 0 -3.849424 -1.524863 -0.280997 9 1 0 -1.592434 -2.390280 -0.931956 10 6 0 0.704217 -1.185579 -0.108426 11 6 0 0.054555 1.728612 -0.820185 12 1 0 -2.107600 2.274755 0.796978 13 1 0 -4.069779 0.690006 0.811162 14 1 0 -0.091703 2.799908 -0.809366 15 8 0 2.187766 1.463045 0.261838 16 16 0 2.492478 0.142692 0.784781 17 8 0 3.509873 -0.766052 0.330398 18 1 0 0.949221 1.364466 -1.338586 19 1 0 0.919703 -1.727534 0.804559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356466 0.000000 3 C 2.451243 1.459551 0.000000 4 C 2.789509 2.442407 1.473874 0.000000 5 C 2.422957 2.823170 2.508448 1.459825 0.000000 6 C 1.452026 2.445103 2.857476 2.432277 1.352802 7 H 4.251597 2.929509 2.122782 3.308830 4.586272 8 H 1.093178 2.139216 3.453543 3.875118 3.386800 9 H 2.144900 1.091083 2.181056 3.410478 3.912965 10 C 3.663370 2.474928 1.358000 2.505650 3.716513 11 C 4.055126 3.604058 2.475597 1.379739 2.475854 12 H 3.437363 3.911846 3.463308 2.190025 1.090534 13 H 2.188544 3.402727 3.932829 3.441246 2.140906 14 H 4.731516 4.506781 3.483966 2.175311 2.767929 15 O 5.676911 4.906975 3.451335 3.062346 4.242164 16 S 5.624154 4.675355 3.276093 3.477622 4.690906 17 O 6.479392 5.342676 4.074187 4.603887 5.915421 18 H 4.666125 3.927019 2.688387 2.146567 3.466711 19 H 4.069887 2.979341 2.108196 3.225912 4.229841 6 7 8 9 10 6 C 0.000000 7 H 4.949569 0.000000 8 H 2.185683 5.046686 0.000000 9 H 3.450631 2.818486 2.503337 0.000000 10 C 4.158426 1.079223 4.569523 2.721050 0.000000 11 C 3.631015 3.650854 5.110468 4.437380 3.069392 12 H 2.147870 5.455157 4.316605 5.001716 4.549723 13 H 1.087868 6.016719 2.479318 4.320169 5.210998 14 H 4.028026 4.720024 5.753546 5.404191 4.124186 15 O 5.394088 3.575089 6.757953 5.528397 3.058303 16 S 5.613131 2.873577 6.643520 5.103885 2.400000 17 O 6.715465 2.840256 7.423534 5.501381 2.870588 18 H 4.510026 3.152354 5.700326 4.552305 2.841839 19 H 4.572366 1.730620 4.895312 3.124988 1.083371 11 12 13 14 15 11 C 0.000000 12 H 2.754705 0.000000 13 H 4.555231 2.522256 0.000000 14 H 1.081288 2.630583 4.785696 0.000000 15 O 2.406634 4.404023 6.328998 2.851431 0.000000 16 S 3.321826 5.070164 6.585095 4.034860 1.452463 17 O 4.414342 6.404702 7.733199 5.194852 2.592594 18 H 1.096253 3.838413 5.501516 1.850430 2.026097 19 H 3.915766 5.018261 5.544319 4.911765 3.475964 16 17 18 19 16 S 0.000000 17 O 1.437836 0.000000 18 H 2.895352 3.725796 0.000000 19 H 2.443719 2.803259 3.762235 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 3.152553 -0.920364 -0.063064 2 6 0 1.981653 -1.447251 0.374410 3 6 0 0.732440 -0.701319 0.258907 4 6 0 0.941539 0.757073 0.217982 5 6 0 2.143002 1.247945 -0.450314 6 6 0 3.216346 0.434876 -0.580399 7 1 0 -0.841585 -1.918787 0.998113 8 1 0 4.076798 -1.504080 -0.053825 9 1 0 1.911741 -2.468641 0.751686 10 6 0 -0.482028 -1.304665 0.186759 11 6 0 0.145174 1.596075 0.970017 12 1 0 2.139338 2.279807 -0.803177 13 1 0 4.136712 0.761137 -1.059916 14 1 0 0.259458 2.671019 0.994870 15 8 0 -2.067046 1.308120 0.067212 16 16 0 -2.379281 0.002044 -0.486253 17 8 0 -3.326279 -0.957492 0.013604 18 1 0 -0.689406 1.181597 1.547473 19 1 0 -0.762024 -1.814007 -0.727499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2155931 0.5796946 0.4918211 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 329.9755267883 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002030 -0.000260 -0.004031 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662386938216E-01 A.U. after 21 cycles NFock= 20 Conv=0.94D-08 -V/T= 1.0019 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 -0.000525509 -0.000084421 -0.000611163 2 6 -0.000300945 -0.002700558 -0.004878738 3 6 -0.020401398 0.013891647 -0.004586501 4 6 0.013875185 0.022309964 -0.012436182 5 6 0.000041728 0.001404629 -0.000201549 6 6 -0.001183093 -0.000520279 0.000589196 7 1 -0.000460110 -0.004407897 -0.000382605 8 1 0.000281747 0.000151152 0.000516620 9 1 -0.000277984 -0.000100355 0.000680763 10 6 0.021288733 -0.005970017 0.007013112 11 6 -0.011631018 -0.024792090 0.021612768 12 1 -0.000030651 -0.000018363 -0.000431886 13 1 -0.000111893 -0.000175750 -0.000303791 14 1 -0.001110177 -0.001175155 -0.001395486 15 8 0.001555716 -0.005383763 0.000926038 16 16 -0.003777817 -0.003652995 -0.003978834 17 8 -0.000911627 0.003447345 -0.000175433 18 1 -0.001840614 0.003670386 -0.003563744 19 1 0.005519727 0.004106522 0.001607417 ------------------------------------------------------------------- Cartesian Forces: Max 0.024792090 RMS 0.007790703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029344604 RMS 0.004252233 Search for a saddle point. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04095 -0.00566 0.00591 0.01027 0.01164 Eigenvalues --- 0.01385 0.01644 0.01930 0.02071 0.02311 Eigenvalues --- 0.02579 0.02806 0.02904 0.03028 0.03313 Eigenvalues --- 0.04262 0.04571 0.05097 0.05614 0.06483 Eigenvalues --- 0.07700 0.09034 0.09489 0.09981 0.10904 Eigenvalues --- 0.10928 0.11061 0.12006 0.14388 0.15035 Eigenvalues --- 0.15744 0.23631 0.23915 0.25295 0.25593 Eigenvalues --- 0.26282 0.26389 0.27425 0.28077 0.31476 Eigenvalues --- 0.35908 0.39260 0.44804 0.47705 0.50519 Eigenvalues --- 0.52408 0.53630 0.57888 0.712381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 D18 1 0.38286 0.37760 0.36914 0.36389 0.20858 D21 D43 A24 D14 D45 1 0.19486 0.18565 0.17250 -0.15596 0.14679 RFO step: Lambda0=1.279855583D-03 Lambda=-6.74394603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08345843 RMS(Int)= 0.00931129 Iteration 2 RMS(Cart)= 0.00988021 RMS(Int)= 0.00206655 Iteration 3 RMS(Cart)= 0.00014413 RMS(Int)= 0.00206205 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00206205 Iteration 1 RMS(Cart)= 0.00010474 RMS(Int)= 0.00002125 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00002220 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002243 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56335 0.00065 0.00000 0.00541 0.00578 2.56913 R2 2.74393 0.00102 0.00000 -0.00142 -0.00055 2.74338 R3 2.06581 -0.00037 0.00000 -0.00131 -0.00131 2.06450 R4 2.75815 0.00232 0.00000 -0.00232 -0.00283 2.75533 R5 2.06185 -0.00020 0.00000 -0.00206 -0.00206 2.05978 R6 2.78522 -0.00044 0.00000 0.00123 0.00190 2.78711 R7 2.56625 0.02430 0.00000 0.08753 0.08881 2.65506 R8 2.75867 0.00072 0.00000 0.00542 0.00503 2.76370 R9 2.60733 -0.02934 0.00000 -0.06303 -0.06257 2.54476 R10 2.55642 0.00201 0.00000 0.00360 0.00410 2.56053 R11 2.06081 -0.00017 0.00000 -0.00123 -0.00123 2.05958 R12 2.05577 -0.00006 0.00000 0.00085 0.00085 2.05663 R13 2.03944 0.00241 0.00000 0.00601 0.00601 2.04545 R14 4.53534 -0.00784 0.00000 0.00000 0.00000 4.53534 R15 2.04727 0.00040 0.00000 -0.00891 -0.00891 2.03837 R16 2.04334 -0.00103 0.00000 0.01515 0.01515 2.05848 R17 4.54788 0.00169 0.00000 0.00000 0.00000 4.54788 R18 2.07162 -0.00104 0.00000 -0.00199 -0.00199 2.06963 R19 2.74476 -0.00510 0.00000 -0.01208 -0.01350 2.73125 R20 2.71712 -0.00277 0.00000 -0.00856 -0.00856 2.70856 A1 2.11223 0.00034 0.00000 0.00463 0.00457 2.11680 A2 2.11727 -0.00001 0.00000 0.00015 0.00018 2.11744 A3 2.05357 -0.00033 0.00000 -0.00480 -0.00476 2.04881 A4 2.11153 -0.00140 0.00000 -0.00469 -0.00619 2.10535 A5 2.12992 0.00038 0.00000 0.00127 0.00196 2.13188 A6 2.03862 0.00100 0.00000 0.00470 0.00536 2.04399 A7 1.96760 0.00146 0.00000 0.03211 0.03124 1.99884 A8 2.14429 0.00074 0.00000 -0.01630 -0.01382 2.13047 A9 2.17126 -0.00220 0.00000 -0.01591 -0.01761 2.15365 A10 2.05127 -0.00014 0.00000 0.00063 0.00040 2.05167 A11 2.09981 -0.00102 0.00000 -0.01527 -0.01847 2.08134 A12 2.11775 0.00113 0.00000 0.01982 0.02274 2.14049 A13 2.08855 -0.00049 0.00000 0.00236 0.00109 2.08963 A14 2.05277 0.00017 0.00000 -0.00145 -0.00082 2.05195 A15 2.14152 0.00033 0.00000 -0.00105 -0.00043 2.14109 A16 2.08500 0.00045 0.00000 0.00798 0.00798 2.09298 A17 2.06478 -0.00050 0.00000 -0.00624 -0.00625 2.05853 A18 2.13340 0.00006 0.00000 -0.00172 -0.00173 2.13167 A19 2.10694 -0.00167 0.00000 -0.01031 -0.00947 2.09747 A20 2.07141 -0.00050 0.00000 0.03658 0.03146 2.10288 A21 2.07699 0.00473 0.00000 0.03845 0.03839 2.11538 A22 1.83099 0.00179 0.00000 -0.06069 -0.05780 1.77319 A23 1.85543 -0.00084 0.00000 -0.00708 -0.00748 1.84795 A24 1.38474 -0.00430 0.00000 -0.00007 -0.00058 1.38416 A25 2.16041 -0.00298 0.00000 -0.01938 -0.02156 2.13885 A26 1.82692 0.00570 0.00000 0.11871 0.11412 1.94104 A27 2.09049 0.00496 0.00000 0.11090 0.10562 2.19611 A28 1.79746 -0.00050 0.00000 0.01895 0.01860 1.81606 A29 2.03111 -0.00176 0.00000 -0.08491 -0.08632 1.94479 A30 0.99150 -0.00017 0.00000 -0.02299 -0.02722 0.96428 A31 2.03548 0.00239 0.00000 0.00900 -0.00171 2.03377 A32 1.78523 -0.00322 0.00000 -0.05281 -0.05784 1.72739 A33 1.63066 0.00147 0.00000 0.03236 0.03743 1.66809 A34 2.22585 -0.00011 0.00000 0.00888 0.01042 2.23627 D1 0.07037 -0.00009 0.00000 -0.03560 -0.03520 0.03517 D2 3.12456 -0.00026 0.00000 -0.01745 -0.01731 3.10725 D3 -3.05416 0.00009 0.00000 -0.03421 -0.03391 -3.08807 D4 0.00003 -0.00008 0.00000 -0.01607 -0.01602 -0.01598 D5 0.16578 -0.00025 0.00000 -0.02289 -0.02264 0.14314 D6 -2.97914 -0.00021 0.00000 -0.01843 -0.01850 -2.99764 D7 -2.99228 -0.00043 0.00000 -0.02418 -0.02384 -3.01612 D8 0.14599 -0.00039 0.00000 -0.01972 -0.01970 0.12629 D9 -0.44206 0.00010 0.00000 0.08067 0.08075 -0.36131 D10 2.69043 0.00042 0.00000 0.06819 0.06795 2.75838 D11 2.78254 0.00028 0.00000 0.06357 0.06386 2.84639 D12 -0.36816 0.00060 0.00000 0.05110 0.05106 -0.31710 D13 0.60013 -0.00010 0.00000 -0.07881 -0.07860 0.52153 D14 -2.36258 -0.00005 0.00000 -0.11294 -0.11230 -2.47488 D15 -2.53219 -0.00044 0.00000 -0.06612 -0.06564 -2.59783 D16 0.78828 -0.00039 0.00000 -0.10025 -0.09934 0.68895 D17 1.07693 -0.00143 0.00000 0.12422 0.12560 1.20253 D18 -2.90634 -0.00112 0.00000 0.05395 0.05525 -2.85109 D19 -1.27330 -0.00418 0.00000 0.09783 0.09803 -1.17526 D20 -2.07484 -0.00105 0.00000 0.11053 0.11192 -1.96293 D21 0.22507 -0.00074 0.00000 0.04025 0.04157 0.26663 D22 1.85811 -0.00380 0.00000 0.08414 0.08435 1.94246 D23 -0.40495 0.00047 0.00000 0.03406 0.03371 -0.37124 D24 2.76442 0.00045 0.00000 0.03972 0.03957 2.80399 D25 2.55582 0.00018 0.00000 0.06473 0.06407 2.61989 D26 -0.55800 0.00017 0.00000 0.07039 0.06993 -0.48807 D27 3.12353 -0.00179 0.00000 0.02292 0.02284 -3.13681 D28 -1.11683 0.00067 0.00000 0.14143 0.14123 -0.97560 D29 -0.07211 0.00324 0.00000 0.17217 0.17357 0.10146 D30 0.16774 -0.00160 0.00000 -0.01035 -0.01004 0.15770 D31 2.21056 0.00087 0.00000 0.10816 0.10835 2.31891 D32 -3.02790 0.00343 0.00000 0.13889 0.14069 -2.88721 D33 0.00973 -0.00004 0.00000 0.02345 0.02322 0.03295 D34 -3.12840 -0.00008 0.00000 0.01882 0.01891 -3.10949 D35 3.12208 -0.00003 0.00000 0.01750 0.01704 3.13912 D36 -0.01605 -0.00007 0.00000 0.01286 0.01273 -0.00332 D37 -0.58608 0.00278 0.00000 -0.15098 -0.14963 -0.73571 D38 -2.84833 0.00324 0.00000 -0.15747 -0.15719 -3.00552 D39 1.83009 0.00172 0.00000 -0.19776 -0.19657 1.63351 D40 -0.43216 0.00218 0.00000 -0.20425 -0.20413 -0.63629 D41 -2.63419 -0.00036 0.00000 -0.19746 -0.19664 -2.83083 D42 1.38675 0.00010 0.00000 -0.20395 -0.20420 1.18255 D43 0.53503 0.00125 0.00000 -0.22828 -0.23355 0.30148 D44 2.81378 0.00053 0.00000 -0.17786 -0.17717 2.63660 D45 -1.49374 -0.00126 0.00000 -0.29029 -0.29333 -1.78708 D46 0.16185 0.00257 0.00000 0.20327 0.19684 0.35870 D47 1.97967 0.00176 0.00000 0.20523 0.20142 2.18109 Item Value Threshold Converged? Maximum Force 0.029050 0.000450 NO RMS Force 0.004211 0.000300 NO Maximum Displacement 0.299165 0.001800 NO RMS Displacement 0.083344 0.001200 NO Predicted change in Energy=-5.048932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972614 -0.928259 -0.143040 2 6 0 -1.741829 -1.409172 -0.462719 3 6 0 -0.550242 -0.593422 -0.261225 4 6 0 -0.808709 0.855731 -0.169487 5 6 0 -2.098763 1.279749 0.373509 6 6 0 -3.146263 0.420312 0.365624 7 1 0 1.200300 -1.630618 -0.992190 8 1 0 -3.867534 -1.546888 -0.242747 9 1 0 -1.591525 -2.429359 -0.815854 10 6 0 0.729611 -1.159964 -0.138647 11 6 0 0.059844 1.716097 -0.734101 12 1 0 -2.179193 2.302057 0.742649 13 1 0 -4.130787 0.704208 0.732439 14 1 0 -0.076026 2.796185 -0.694981 15 8 0 2.290380 1.377014 0.103527 16 16 0 2.545787 0.119720 0.769049 17 8 0 3.560187 -0.848486 0.472510 18 1 0 0.923322 1.443504 -1.350187 19 1 0 0.993672 -1.764632 0.714669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359524 0.000000 3 C 2.448259 1.458056 0.000000 4 C 2.804604 2.467079 1.474878 0.000000 5 C 2.430172 2.838480 2.511886 1.462489 0.000000 6 C 1.451736 2.450632 2.856558 2.437230 1.354972 7 H 4.315967 2.997582 2.162055 3.300740 4.606428 8 H 1.092486 2.141490 3.451647 3.890290 3.390899 9 H 2.147880 1.089990 2.182327 3.438373 3.928022 10 C 3.709471 2.505023 1.404997 2.535824 3.770172 11 C 4.066666 3.617593 2.435096 1.346627 2.465114 12 H 3.442223 3.926502 3.470597 2.191365 1.089884 13 H 2.184669 3.406157 3.935927 3.445669 2.142242 14 H 4.750404 4.529224 3.449994 2.139704 2.744579 15 O 5.751016 4.933779 3.476319 3.154461 4.398514 16 S 5.690600 4.715762 3.339975 3.560226 4.803537 17 O 6.562222 5.412984 4.183187 4.733262 6.046726 18 H 4.718133 4.003547 2.739762 2.177031 3.482950 19 H 4.143261 2.999259 2.169740 3.301001 4.352907 6 7 8 9 10 6 C 0.000000 7 H 4.994255 0.000000 8 H 2.181794 5.123633 0.000000 9 H 3.454523 2.909186 2.507474 0.000000 10 C 4.215917 1.082404 4.614573 2.730869 0.000000 11 C 3.628716 3.545102 5.129601 4.463016 3.012454 12 H 2.149031 5.467776 4.316929 5.016033 4.606887 13 H 1.088319 6.070111 2.467332 4.320222 5.278011 14 H 4.024427 4.616701 5.782935 5.442211 4.075496 15 O 5.526397 3.381526 6.825615 5.513885 2.988462 16 S 5.714241 2.824178 6.703134 5.111465 2.400000 17 O 6.826254 2.885506 7.494692 5.540684 2.912507 18 H 4.533482 3.107266 5.755100 4.648552 2.878089 19 H 4.694132 1.724536 4.959373 3.076947 1.078657 11 12 13 14 15 11 C 0.000000 12 H 2.745438 0.000000 13 H 4.553686 2.522289 0.000000 14 H 1.089303 2.595045 4.780689 0.000000 15 O 2.406635 4.608825 6.486878 2.872549 0.000000 16 S 3.314784 5.204684 6.702210 4.022531 1.445317 17 O 4.503932 6.552815 7.850447 5.279082 2.588708 18 H 1.095200 3.839620 5.516150 1.804920 1.996635 19 H 3.884128 5.158082 5.688196 4.892077 3.453243 16 17 18 19 16 S 0.000000 17 O 1.433306 0.000000 18 H 2.979254 3.940622 0.000000 19 H 2.441885 2.735867 3.815851 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 3.172192 -0.964971 -0.055615 2 6 0 1.980557 -1.468594 0.362327 3 6 0 0.764918 -0.668020 0.277293 4 6 0 0.994587 0.785963 0.185365 5 6 0 2.226620 1.236681 -0.461028 6 6 0 3.282494 0.392958 -0.557011 7 1 0 -0.901085 -1.741269 1.141613 8 1 0 4.080768 -1.571488 -0.043263 9 1 0 1.875494 -2.495706 0.711730 10 6 0 -0.512877 -1.251861 0.257660 11 6 0 0.166734 1.625359 0.836115 12 1 0 2.260660 2.265090 -0.820280 13 1 0 4.227419 0.696579 -1.003518 14 1 0 0.283904 2.707794 0.801664 15 8 0 -2.123341 1.264634 0.190109 16 16 0 -2.418431 0.013003 -0.469651 17 8 0 -3.389868 -0.974259 -0.100885 18 1 0 -0.636095 1.331394 1.520595 19 1 0 -0.841841 -1.848530 -0.578564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2523709 0.5616461 0.4775567 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 328.7438786756 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006673 0.000287 0.003517 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.653143150626E-01 A.U. after 28 cycles NFock= 27 Conv=0.51D-08 -V/T= 1.0019 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 0.000259219 0.000688458 -0.000354769 2 6 0.000344526 0.003038037 0.009430949 3 6 0.016649846 -0.008374496 0.001985325 4 6 -0.002273335 -0.013562021 -0.003689282 5 6 0.001268719 -0.001640208 -0.000461233 6 6 0.000750103 -0.001239465 0.000523770 7 1 0.002963234 0.007174230 0.001964775 8 1 -0.000363183 -0.000070030 -0.000565504 9 1 0.000446642 0.000007085 0.000196955 10 6 -0.005746298 0.013346240 0.001499523 11 6 0.005101829 0.015468244 -0.005026035 12 1 -0.000229395 0.000451171 -0.000862085 13 1 0.000011389 0.000164838 -0.000075922 14 1 0.000637393 -0.000197805 0.001789626 15 8 -0.001900970 0.005268125 -0.001709903 16 16 -0.012481037 -0.009522799 -0.002942021 17 8 0.002227788 -0.000590954 -0.001822585 18 1 0.000273008 -0.003926306 0.001573813 19 1 -0.007939477 -0.006482344 -0.001455396 ------------------------------------------------------------------- Cartesian Forces: Max 0.016649846 RMS 0.005390793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020834032 RMS 0.003323861 Search for a saddle point. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05027 0.00076 0.00526 0.01033 0.01163 Eigenvalues --- 0.01415 0.01649 0.01934 0.02083 0.02311 Eigenvalues --- 0.02580 0.02804 0.02936 0.03033 0.03359 Eigenvalues --- 0.04294 0.04420 0.05191 0.05565 0.07014 Eigenvalues --- 0.07534 0.09052 0.09540 0.10037 0.10913 Eigenvalues --- 0.10956 0.11074 0.12392 0.14644 0.15179 Eigenvalues --- 0.15864 0.23639 0.23919 0.25304 0.25602 Eigenvalues --- 0.26301 0.26396 0.27459 0.28079 0.31438 Eigenvalues --- 0.35735 0.39339 0.45241 0.47672 0.50603 Eigenvalues --- 0.52519 0.53757 0.58214 0.711351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 D18 1 0.38867 0.38814 0.36894 0.36841 0.20571 D21 A24 D14 D16 D39 1 0.18598 0.17759 -0.17090 -0.15207 -0.15118 RFO step: Lambda0=2.913168342D-03 Lambda=-4.33305824D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06209838 RMS(Int)= 0.00216809 Iteration 2 RMS(Cart)= 0.00280709 RMS(Int)= 0.00061991 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00061991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061991 Iteration 1 RMS(Cart)= 0.00008213 RMS(Int)= 0.00001977 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00002071 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56913 -0.00118 0.00000 -0.00403 -0.00399 2.56514 R2 2.74338 -0.00216 0.00000 -0.00148 -0.00133 2.74205 R3 2.06450 0.00039 0.00000 0.00055 0.00055 2.06505 R4 2.75533 -0.00298 0.00000 0.00159 0.00149 2.75682 R5 2.05978 -0.00001 0.00000 0.00174 0.00174 2.06152 R6 2.78711 -0.00267 0.00000 -0.00262 -0.00258 2.78454 R7 2.65506 -0.02083 0.00000 -0.03846 -0.03869 2.61637 R8 2.76370 -0.00140 0.00000 0.00183 0.00180 2.76550 R9 2.54476 0.00964 0.00000 0.01316 0.01332 2.55807 R10 2.56053 -0.00090 0.00000 -0.00166 -0.00154 2.55898 R11 2.05958 0.00015 0.00000 0.00139 0.00139 2.06098 R12 2.05663 0.00001 0.00000 -0.00038 -0.00038 2.05624 R13 2.04545 -0.00338 0.00000 -0.00513 -0.00513 2.04032 R14 4.53534 -0.01063 0.00000 0.00000 0.00000 4.53534 R15 2.03837 0.00054 0.00000 0.00566 0.00566 2.04403 R16 2.05848 -0.00021 0.00000 -0.00828 -0.00828 2.05021 R17 4.54788 -0.00442 0.00000 0.00000 0.00000 4.54788 R18 2.06963 0.00031 0.00000 0.00137 0.00137 2.07100 R19 2.73125 0.00426 0.00000 0.00534 0.00538 2.73664 R20 2.70856 0.00235 0.00000 0.00477 0.00477 2.71333 A1 2.11680 -0.00109 0.00000 -0.00562 -0.00561 2.11119 A2 2.11744 0.00051 0.00000 0.00161 0.00161 2.11905 A3 2.04881 0.00058 0.00000 0.00397 0.00397 2.05277 A4 2.10535 0.00185 0.00000 0.01012 0.00988 2.11523 A5 2.13188 -0.00048 0.00000 -0.00348 -0.00336 2.12852 A6 2.04399 -0.00135 0.00000 -0.00691 -0.00679 2.03719 A7 1.99884 -0.00046 0.00000 -0.00734 -0.00697 1.99188 A8 2.13047 -0.00153 0.00000 -0.00832 -0.00709 2.12337 A9 2.15365 0.00198 0.00000 0.01548 0.01384 2.16749 A10 2.05167 -0.00046 0.00000 -0.00402 -0.00416 2.04751 A11 2.08134 0.00362 0.00000 0.03575 0.03540 2.11673 A12 2.14049 -0.00306 0.00000 -0.03049 -0.03000 2.11048 A13 2.08963 0.00098 0.00000 0.00779 0.00770 2.09734 A14 2.05195 -0.00055 0.00000 -0.00233 -0.00231 2.04964 A15 2.14109 -0.00044 0.00000 -0.00567 -0.00563 2.13545 A16 2.09298 -0.00071 0.00000 -0.00408 -0.00398 2.08900 A17 2.05853 0.00049 0.00000 0.00367 0.00362 2.06215 A18 2.13167 0.00021 0.00000 0.00041 0.00036 2.13203 A19 2.09747 0.00241 0.00000 0.00473 0.00561 2.10308 A20 2.10288 0.00054 0.00000 0.01980 0.01733 2.12020 A21 2.11538 -0.00487 0.00000 -0.02673 -0.02699 2.08839 A22 1.77319 -0.00362 0.00000 -0.02586 -0.02505 1.74814 A23 1.84795 0.00092 0.00000 0.01400 0.01399 1.86194 A24 1.38416 0.00536 0.00000 0.01796 0.01951 1.40367 A25 2.13885 0.00230 0.00000 0.00767 0.00769 2.14654 A26 1.94104 -0.00533 0.00000 -0.00547 -0.00652 1.93452 A27 2.19611 -0.00417 0.00000 -0.04543 -0.04585 2.15026 A28 1.81606 0.00175 0.00000 0.00291 0.00355 1.81960 A29 1.94479 0.00212 0.00000 0.04170 0.04101 1.98580 A30 0.96428 0.00057 0.00000 -0.04659 -0.04709 0.91719 A31 2.03377 -0.00394 0.00000 0.01294 0.01082 2.04459 A32 1.72739 0.00472 0.00000 0.03220 0.02948 1.75687 A33 1.66809 -0.00020 0.00000 -0.00893 -0.00722 1.66088 A34 2.23627 -0.00203 0.00000 -0.01700 -0.01696 2.21931 D1 0.03517 -0.00064 0.00000 0.00475 0.00467 0.03984 D2 3.10725 -0.00029 0.00000 -0.00022 -0.00023 3.10702 D3 -3.08807 -0.00059 0.00000 0.00730 0.00723 -3.08083 D4 -0.01598 -0.00024 0.00000 0.00233 0.00233 -0.01366 D5 0.14314 0.00019 0.00000 0.00528 0.00522 0.14836 D6 -2.99764 0.00006 0.00000 0.00139 0.00140 -2.99624 D7 -3.01612 0.00014 0.00000 0.00280 0.00273 -3.01338 D8 0.12629 0.00001 0.00000 -0.00109 -0.00108 0.12520 D9 -0.36131 0.00055 0.00000 -0.01051 -0.01039 -0.37170 D10 2.75838 -0.00003 0.00000 -0.01940 -0.01937 2.73901 D11 2.84639 0.00020 0.00000 -0.00587 -0.00582 2.84057 D12 -0.31710 -0.00039 0.00000 -0.01476 -0.01480 -0.33190 D13 0.52153 -0.00058 0.00000 0.00432 0.00417 0.52570 D14 -2.47488 -0.00108 0.00000 -0.00217 -0.00281 -2.47769 D15 -2.59783 0.00006 0.00000 0.01369 0.01371 -2.58412 D16 0.68895 -0.00044 0.00000 0.00720 0.00673 0.69568 D17 1.20253 0.00505 0.00000 -0.06481 -0.06460 1.13793 D18 -2.85109 0.00255 0.00000 -0.07859 -0.07899 -2.93008 D19 -1.17526 0.00690 0.00000 -0.05877 -0.05953 -1.23479 D20 -1.96293 0.00437 0.00000 -0.07482 -0.07480 -2.03773 D21 0.26663 0.00188 0.00000 -0.08861 -0.08919 0.17744 D22 1.94246 0.00623 0.00000 -0.06878 -0.06973 1.87273 D23 -0.37124 -0.00019 0.00000 0.00142 0.00153 -0.36971 D24 2.80399 0.00019 0.00000 0.00859 0.00865 2.81265 D25 2.61989 0.00093 0.00000 0.01413 0.01431 2.63420 D26 -0.48807 0.00131 0.00000 0.02131 0.02144 -0.46663 D27 -3.13681 0.00252 0.00000 0.03643 0.03666 -3.10015 D28 -0.97560 0.00169 0.00000 0.04198 0.04210 -0.93351 D29 0.10146 -0.00108 0.00000 -0.02125 -0.02093 0.08053 D30 0.15770 0.00173 0.00000 0.02691 0.02692 0.18462 D31 2.31891 0.00090 0.00000 0.03246 0.03235 2.35126 D32 -2.88721 -0.00187 0.00000 -0.03077 -0.03068 -2.91789 D33 0.03295 0.00019 0.00000 -0.00819 -0.00813 0.02482 D34 -3.10949 0.00033 0.00000 -0.00413 -0.00416 -3.11364 D35 3.13912 -0.00020 0.00000 -0.01566 -0.01553 3.12358 D36 -0.00332 -0.00007 0.00000 -0.01160 -0.01156 -0.01488 D37 -0.73571 -0.00091 0.00000 0.14623 0.14619 -0.58952 D38 -3.00552 0.00004 0.00000 0.15819 0.15833 -2.84719 D39 1.63351 -0.00070 0.00000 0.14368 0.14338 1.77689 D40 -0.63629 0.00025 0.00000 0.15564 0.15552 -0.48077 D41 -2.83083 0.00164 0.00000 0.16475 0.16406 -2.66677 D42 1.18255 0.00260 0.00000 0.17671 0.17620 1.35875 D43 0.30148 -0.00049 0.00000 0.03201 0.03186 0.33334 D44 2.63660 0.00000 0.00000 0.04024 0.03985 2.67645 D45 -1.78708 0.00148 0.00000 0.08659 0.08681 -1.70027 D46 0.35870 -0.00231 0.00000 -0.09174 -0.09264 0.26605 D47 2.18109 0.00071 0.00000 -0.08236 -0.08378 2.09731 Item Value Threshold Converged? Maximum Force 0.021022 0.000450 NO RMS Force 0.003145 0.000300 NO Maximum Displacement 0.399779 0.001800 NO RMS Displacement 0.061872 0.001200 NO Predicted change in Energy=-1.001293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968660 -0.932774 -0.165323 2 6 0 -1.732247 -1.406796 -0.463916 3 6 0 -0.538932 -0.597326 -0.242584 4 6 0 -0.799322 0.850953 -0.165592 5 6 0 -2.100937 1.272533 0.353758 6 6 0 -3.149422 0.415675 0.339156 7 1 0 1.172538 -1.712078 -0.896882 8 1 0 -3.859639 -1.555593 -0.276755 9 1 0 -1.574378 -2.427900 -0.813931 10 6 0 0.710321 -1.172694 -0.083770 11 6 0 0.059080 1.748974 -0.703307 12 1 0 -2.191844 2.300074 0.707809 13 1 0 -4.137310 0.703216 0.693272 14 1 0 -0.085877 2.821685 -0.630271 15 8 0 2.293435 1.395610 0.118082 16 16 0 2.586834 0.102139 0.699490 17 8 0 3.576171 -0.841532 0.260956 18 1 0 0.944070 1.461072 -1.282064 19 1 0 0.935737 -1.721460 0.820671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357414 0.000000 3 C 2.453991 1.458845 0.000000 4 C 2.808506 2.461051 1.473514 0.000000 5 C 2.426060 2.825478 2.508358 1.463439 0.000000 6 C 1.451031 2.444322 2.859939 2.442787 1.354157 7 H 4.276916 2.952699 2.144739 3.315440 4.603003 8 H 1.092778 2.140787 3.456376 3.894786 3.389524 9 H 2.144788 1.090911 2.179354 3.431025 3.915861 10 C 3.687697 2.483032 1.384523 2.526038 3.751498 11 C 4.080246 3.636624 2.464753 1.353674 2.451541 12 H 3.437602 3.914723 3.468472 2.191323 1.090622 13 H 2.186182 3.402288 3.938979 3.449874 2.141543 14 H 4.756320 4.540733 3.470619 2.146792 2.725555 15 O 5.761192 4.939465 3.481979 3.153137 4.402408 16 S 5.716857 4.720684 3.338738 3.574233 4.844022 17 O 6.559332 5.387416 4.152982 4.710774 6.058666 18 H 4.720917 4.007081 2.741681 2.158279 3.461723 19 H 4.103477 2.977804 2.137484 3.255835 4.289918 6 7 8 9 10 6 C 0.000000 7 H 4.973375 0.000000 8 H 2.183953 5.072657 0.000000 9 H 3.449100 2.839864 2.504375 0.000000 10 C 4.195164 1.079690 4.590031 2.707125 0.000000 11 C 3.627519 3.640898 5.143779 4.486278 3.056810 12 H 2.145651 5.476446 4.314751 5.005067 4.594484 13 H 1.088118 6.046215 2.473918 4.317889 5.255697 14 H 4.014222 4.712716 5.790234 5.459625 4.109459 15 O 5.534785 3.456051 6.835629 5.517958 3.023770 16 S 5.756108 2.800004 6.727417 5.099728 2.400000 17 O 6.842535 2.806402 7.489344 5.495461 2.905443 18 H 4.525249 3.204597 5.760775 4.656805 2.902976 19 H 4.635486 1.733826 4.922143 3.077606 1.081652 11 12 13 14 15 11 C 0.000000 12 H 2.713230 0.000000 13 H 4.544637 2.516943 0.000000 14 H 1.084922 2.549046 4.759599 0.000000 15 O 2.406635 4.613412 6.493438 2.873125 0.000000 16 S 3.327077 5.259919 6.750958 4.038263 1.448165 17 O 4.473304 6.583264 7.878510 5.255857 2.582755 18 H 1.095926 3.807555 5.504245 1.826715 1.945632 19 H 3.890366 5.095806 5.624152 4.877407 3.471758 16 17 18 19 16 S 0.000000 17 O 1.435832 0.000000 18 H 2.910657 3.822414 0.000000 19 H 2.462990 2.838916 3.814456 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 3.177626 -0.967743 -0.024427 2 6 0 1.972865 -1.468808 0.349814 3 6 0 0.755440 -0.672996 0.236738 4 6 0 0.989281 0.780730 0.179766 5 6 0 2.243795 1.236052 -0.420676 6 6 0 3.302461 0.395854 -0.504538 7 1 0 -0.888333 -1.831130 0.982824 8 1 0 4.082963 -1.578982 0.005845 9 1 0 1.855084 -2.500899 0.682985 10 6 0 -0.493869 -1.263879 0.153152 11 6 0 0.159644 1.650978 0.801700 12 1 0 2.294414 2.273617 -0.752871 13 1 0 4.257958 0.707996 -0.921184 14 1 0 0.283906 2.727371 0.746994 15 8 0 -2.123219 1.283287 0.134443 16 16 0 -2.439876 0.000598 -0.458533 17 8 0 -3.381521 -0.969557 0.024912 18 1 0 -0.676946 1.334370 1.434892 19 1 0 -0.776564 -1.792868 -0.746973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2709726 0.5613610 0.4743973 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 328.8234270255 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000549 0.000340 -0.000186 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.641047133063E-01 A.U. after 25 cycles NFock= 24 Conv=0.30D-08 -V/T= 1.0019 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 -0.000062630 0.000763412 0.000094223 2 6 0.000984717 0.000710385 -0.001686720 3 6 0.001715958 -0.000453143 -0.000158994 4 6 -0.001598683 -0.001635621 0.001091336 5 6 -0.000179271 -0.000050830 0.000114572 6 6 0.000289634 -0.000387956 -0.000021382 7 1 -0.001070412 -0.001842456 0.000267311 8 1 0.000023669 -0.000126973 0.000338599 9 1 0.000048727 -0.000186281 0.000237637 10 6 0.006333530 0.006880052 0.002999635 11 6 0.000242410 0.000131759 0.000957734 12 1 -0.000027106 0.000068556 -0.000138474 13 1 -0.000038687 0.000024259 -0.000134408 14 1 -0.000179019 0.000301999 -0.000568735 15 8 0.000603537 0.001201582 -0.000066018 16 16 -0.008131519 -0.007662072 -0.001008015 17 8 0.000351080 0.000609132 -0.001532303 18 1 0.000158068 -0.000247042 -0.000889941 19 1 0.000535997 0.001901238 0.000103942 ------------------------------------------------------------------- Cartesian Forces: Max 0.008131519 RMS 0.002106188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009701385 RMS 0.001128444 Search for a saddle point. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05532 0.00039 0.00538 0.01033 0.01168 Eigenvalues --- 0.01539 0.01651 0.01945 0.02136 0.02318 Eigenvalues --- 0.02580 0.02806 0.02945 0.03043 0.03374 Eigenvalues --- 0.04301 0.04449 0.05265 0.05605 0.07088 Eigenvalues --- 0.07630 0.09080 0.09589 0.10061 0.10913 Eigenvalues --- 0.10951 0.11070 0.12338 0.14680 0.15155 Eigenvalues --- 0.15866 0.23636 0.23923 0.25310 0.25602 Eigenvalues --- 0.26302 0.26396 0.27457 0.28079 0.31475 Eigenvalues --- 0.35834 0.39453 0.45340 0.47723 0.50645 Eigenvalues --- 0.52511 0.53766 0.58263 0.711821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 D18 1 0.38795 0.38646 0.37332 0.37183 0.21164 D21 A24 D39 D40 D41 1 0.19701 0.17696 -0.16308 -0.16035 -0.14976 RFO step: Lambda0=1.002211300D-04 Lambda=-1.43554406D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08560367 RMS(Int)= 0.01562086 Iteration 2 RMS(Cart)= 0.01641101 RMS(Int)= 0.00212602 Iteration 3 RMS(Cart)= 0.00037411 RMS(Int)= 0.00210484 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00210484 Iteration 1 RMS(Cart)= 0.00020278 RMS(Int)= 0.00005256 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00005513 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00005572 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56514 0.00024 0.00000 0.00402 0.00447 2.56961 R2 2.74205 -0.00048 0.00000 -0.01044 -0.00964 2.73241 R3 2.06505 0.00002 0.00000 0.00082 0.00082 2.06587 R4 2.75682 -0.00094 0.00000 -0.00477 -0.00510 2.75172 R5 2.06152 0.00011 0.00000 0.00080 0.00080 2.06233 R6 2.78454 -0.00122 0.00000 -0.00600 -0.00602 2.77852 R7 2.61637 -0.00192 0.00000 -0.00299 -0.00159 2.61478 R8 2.76550 -0.00013 0.00000 -0.00656 -0.00700 2.75850 R9 2.55807 0.00042 0.00000 0.02264 0.02252 2.58059 R10 2.55898 -0.00037 0.00000 0.00077 0.00112 2.56011 R11 2.06098 0.00002 0.00000 0.00012 0.00012 2.06110 R12 2.05624 0.00000 0.00000 0.00033 0.00033 2.05657 R13 2.04032 0.00026 0.00000 0.00473 0.00473 2.04505 R14 4.53534 -0.00970 0.00000 0.00000 0.00000 4.53534 R15 2.04403 -0.00077 0.00000 -0.00735 -0.00735 2.03667 R16 2.05021 0.00028 0.00000 0.00531 0.00531 2.05551 R17 4.54788 0.00030 0.00000 0.00000 0.00000 4.54788 R18 2.07100 0.00066 0.00000 0.00414 0.00414 2.07514 R19 2.73664 0.00126 0.00000 0.02043 0.01940 2.75603 R20 2.71333 0.00031 0.00000 0.00680 0.00680 2.72013 A1 2.11119 0.00019 0.00000 0.00432 0.00434 2.11553 A2 2.11905 -0.00009 0.00000 -0.00428 -0.00430 2.11475 A3 2.05277 -0.00010 0.00000 -0.00012 -0.00014 2.05263 A4 2.11523 -0.00011 0.00000 0.00643 0.00529 2.12052 A5 2.12852 0.00006 0.00000 -0.00657 -0.00606 2.12246 A6 2.03719 0.00003 0.00000 -0.00059 -0.00003 2.03716 A7 1.99188 -0.00021 0.00000 0.00268 0.00228 1.99415 A8 2.12337 -0.00034 0.00000 -0.01533 -0.01224 2.11113 A9 2.16749 0.00054 0.00000 0.01303 0.01026 2.17775 A10 2.04751 0.00066 0.00000 0.01888 0.01878 2.06628 A11 2.11673 -0.00109 0.00000 -0.01406 -0.01662 2.10011 A12 2.11048 0.00044 0.00000 -0.00330 -0.00063 2.10985 A13 2.09734 -0.00041 0.00000 0.00191 0.00070 2.09804 A14 2.04964 0.00020 0.00000 0.00014 0.00074 2.05038 A15 2.13545 0.00022 0.00000 -0.00200 -0.00139 2.13406 A16 2.08900 -0.00017 0.00000 -0.00038 -0.00037 2.08863 A17 2.06215 0.00006 0.00000 0.00172 0.00171 2.06386 A18 2.13203 0.00011 0.00000 -0.00136 -0.00137 2.13066 A19 2.10308 -0.00108 0.00000 -0.02923 -0.02916 2.07392 A20 2.12020 0.00158 0.00000 0.02398 0.02001 2.14021 A21 2.08839 0.00041 0.00000 0.00488 0.00511 2.09350 A22 1.74814 0.00059 0.00000 0.04674 0.04820 1.79634 A23 1.86194 0.00018 0.00000 0.00327 0.00354 1.86548 A24 1.40367 -0.00169 0.00000 -0.04620 -0.04449 1.35919 A25 2.14654 0.00016 0.00000 -0.00169 -0.00071 2.14584 A26 1.93452 -0.00072 0.00000 -0.01441 -0.02032 1.91420 A27 2.15026 -0.00010 0.00000 0.01240 0.01069 2.16095 A28 1.81960 0.00084 0.00000 -0.00958 -0.00565 1.81395 A29 1.98580 -0.00007 0.00000 -0.01262 -0.01331 1.97249 A30 0.91719 0.00020 0.00000 0.08553 0.08568 1.00288 A31 2.04459 -0.00092 0.00000 0.02486 0.01059 2.05518 A32 1.75687 0.00050 0.00000 0.00703 -0.00240 1.75447 A33 1.66088 0.00008 0.00000 -0.01440 -0.01181 1.64907 A34 2.21931 -0.00126 0.00000 -0.04067 -0.03957 2.17974 D1 0.03984 0.00019 0.00000 0.00668 0.00643 0.04627 D2 3.10702 -0.00017 0.00000 -0.00544 -0.00576 3.10126 D3 -3.08083 0.00030 0.00000 0.01143 0.01140 -3.06943 D4 -0.01366 -0.00006 0.00000 -0.00069 -0.00079 -0.01444 D5 0.14836 -0.00006 0.00000 -0.03600 -0.03590 0.11246 D6 -2.99624 -0.00015 0.00000 -0.04053 -0.04029 -3.03653 D7 -3.01338 -0.00016 0.00000 -0.04062 -0.04075 -3.05413 D8 0.12520 -0.00025 0.00000 -0.04515 -0.04514 0.08006 D9 -0.37170 -0.00017 0.00000 0.04923 0.04920 -0.32250 D10 2.73901 -0.00023 0.00000 0.06286 0.06228 2.80129 D11 2.84057 0.00018 0.00000 0.06101 0.06109 2.90166 D12 -0.33190 0.00011 0.00000 0.07464 0.07417 -0.25773 D13 0.52570 0.00023 0.00000 -0.07405 -0.07358 0.45212 D14 -2.47769 0.00014 0.00000 -0.08627 -0.08659 -2.56427 D15 -2.58412 0.00031 0.00000 -0.08750 -0.08677 -2.67089 D16 0.69568 0.00022 0.00000 -0.09972 -0.09978 0.59590 D17 1.13793 -0.00126 0.00000 -0.00546 -0.00425 1.13367 D18 -2.93008 0.00031 0.00000 0.06622 0.06609 -2.86399 D19 -1.23479 -0.00065 0.00000 0.02324 0.02270 -1.21210 D20 -2.03773 -0.00135 0.00000 0.00932 0.01006 -2.02768 D21 0.17744 0.00022 0.00000 0.08100 0.08040 0.25784 D22 1.87273 -0.00073 0.00000 0.03802 0.03701 1.90974 D23 -0.36971 -0.00004 0.00000 0.04774 0.04757 -0.32214 D24 2.81265 0.00001 0.00000 0.04630 0.04622 2.85887 D25 2.63420 -0.00008 0.00000 0.05900 0.05932 2.69353 D26 -0.46663 -0.00002 0.00000 0.05756 0.05797 -0.40866 D27 -3.10015 0.00005 0.00000 -0.01740 -0.01562 -3.11577 D28 -0.93351 0.00070 0.00000 -0.04826 -0.04525 -0.97876 D29 0.08053 0.00054 0.00000 0.04684 0.04695 0.12748 D30 0.18462 -0.00006 0.00000 -0.03176 -0.03043 0.15418 D31 2.35126 0.00059 0.00000 -0.06261 -0.06007 2.29120 D32 -2.91789 0.00043 0.00000 0.03248 0.03214 -2.88575 D33 0.02482 -0.00014 0.00000 0.00572 0.00604 0.03085 D34 -3.11364 -0.00004 0.00000 0.01043 0.01060 -3.10305 D35 3.12358 -0.00019 0.00000 0.00729 0.00751 3.13109 D36 -0.01488 -0.00010 0.00000 0.01200 0.01207 -0.00281 D37 -0.58952 -0.00035 0.00000 0.13752 0.13710 -0.45242 D38 -2.84719 0.00082 0.00000 0.18302 0.18279 -2.66440 D39 1.77689 0.00008 0.00000 0.16522 0.16605 1.94294 D40 -0.48077 0.00125 0.00000 0.21071 0.21173 -0.26904 D41 -2.66677 -0.00004 0.00000 0.15626 0.15568 -2.51109 D42 1.35875 0.00112 0.00000 0.20175 0.20136 1.56011 D43 0.33334 0.00047 0.00000 0.28596 0.28592 0.61926 D44 2.67645 0.00081 0.00000 0.26585 0.26656 2.94301 D45 -1.70027 0.00011 0.00000 0.25704 0.25615 -1.44411 D46 0.26605 -0.00025 0.00000 -0.24362 -0.24281 0.02324 D47 2.09731 -0.00023 0.00000 -0.27283 -0.27478 1.82253 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.519678 0.001800 NO RMS Displacement 0.094384 0.001200 NO Predicted change in Energy=-1.148775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969542 -0.939154 -0.131988 2 6 0 -1.726492 -1.419024 -0.403189 3 6 0 -0.538154 -0.596158 -0.226833 4 6 0 -0.807407 0.847893 -0.162840 5 6 0 -2.121872 1.289255 0.293449 6 6 0 -3.168789 0.429428 0.289902 7 1 0 1.121403 -1.710759 -0.957068 8 1 0 -3.851576 -1.581199 -0.202046 9 1 0 -1.564600 -2.460549 -0.686084 10 6 0 0.715106 -1.171155 -0.111552 11 6 0 0.098478 1.740907 -0.659564 12 1 0 -2.226077 2.332484 0.594133 13 1 0 -4.169106 0.735525 0.589977 14 1 0 -0.046254 2.817982 -0.613513 15 8 0 2.235332 1.397866 0.393084 16 16 0 2.617908 0.029806 0.723335 17 8 0 3.576808 -0.756279 -0.007793 18 1 0 0.995206 1.451937 -1.223683 19 1 0 0.969245 -1.735029 0.771073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359778 0.000000 3 C 2.457293 1.456145 0.000000 4 C 2.805230 2.457925 1.470331 0.000000 5 C 2.421848 2.824253 2.516672 1.459733 0.000000 6 C 1.445927 2.444865 2.870380 2.440535 1.354750 7 H 4.244050 2.915887 2.128311 3.301182 4.591591 8 H 1.093213 2.140733 3.456832 3.894738 3.387757 9 H 2.143718 1.091336 2.177260 3.434081 3.915491 10 C 3.692001 2.471415 1.383681 2.529275 3.777048 11 C 4.107774 3.658060 2.460574 1.365590 2.458084 12 H 3.432726 3.913827 3.478507 2.188526 1.090686 13 H 2.182827 3.405116 3.952767 3.446793 2.141427 14 H 4.784720 4.562855 3.470999 2.159562 2.732723 15 O 5.729579 4.925949 3.471693 3.141621 4.359697 16 S 5.734985 4.716140 3.354903 3.631440 4.923062 17 O 6.550081 5.359156 4.123897 4.671054 6.062171 18 H 4.756926 4.040207 2.745832 2.177079 3.470495 19 H 4.118613 2.957322 2.136608 3.271111 4.350796 6 7 8 9 10 6 C 0.000000 7 H 4.953895 0.000000 8 H 2.179640 5.031635 0.000000 9 H 3.446438 2.801826 2.497560 0.000000 10 C 4.219913 1.082195 4.585947 2.681358 0.000000 11 C 3.646436 3.612323 5.181567 4.518712 3.026657 12 H 2.145433 5.473541 4.311967 5.004965 4.628611 13 H 1.088290 6.030516 2.468873 4.315862 5.289905 14 H 4.033803 4.689450 5.831172 5.493043 4.092047 15 O 5.491178 3.567534 6.802900 5.521907 3.027477 16 S 5.816650 2.844794 6.730965 5.067712 2.400000 17 O 6.855479 2.800209 7.476570 5.458817 2.893479 18 H 4.547012 3.176422 5.808180 4.706290 2.862849 19 H 4.694648 1.734997 4.920461 3.011653 1.077760 11 12 13 14 15 11 C 0.000000 12 H 2.706524 0.000000 13 H 4.558993 2.515086 0.000000 14 H 1.087731 2.538847 4.773146 0.000000 15 O 2.406635 4.562686 6.441606 2.869774 0.000000 16 S 3.344817 5.364999 6.824909 4.081525 1.458430 17 O 4.331226 6.601230 7.910877 5.125311 2.569164 18 H 1.098115 3.802168 5.520211 1.822917 2.038326 19 H 3.858378 5.175524 5.704303 4.866027 3.400130 16 17 18 19 16 S 0.000000 17 O 1.439433 0.000000 18 H 2.906286 3.608223 0.000000 19 H 2.415577 2.892052 3.759851 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 3.174525 -0.975925 -0.074104 2 6 0 1.958474 -1.489920 0.251515 3 6 0 0.751801 -0.676112 0.206629 4 6 0 1.000050 0.773101 0.212050 5 6 0 2.275023 1.260789 -0.305082 6 6 0 3.329127 0.418258 -0.424898 7 1 0 -0.841126 -1.857343 0.979275 8 1 0 4.066323 -1.607557 -0.103270 9 1 0 1.827954 -2.548806 0.481161 10 6 0 -0.499998 -1.262144 0.142307 11 6 0 0.120717 1.621039 0.822466 12 1 0 2.346752 2.321563 -0.548412 13 1 0 4.302966 0.756851 -0.773274 14 1 0 0.250035 2.701014 0.832000 15 8 0 -2.079632 1.309064 -0.101126 16 16 0 -2.468916 -0.042494 -0.486832 17 8 0 -3.366457 -0.885260 0.258909 18 1 0 -0.731793 1.285354 1.427775 19 1 0 -0.808071 -1.776129 -0.753504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2856072 0.5598474 0.4730394 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 328.8130072629 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000880 0.000493 0.001011 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.634749412800E-01 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 1.0019 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 0.000376042 -0.001335228 -0.000448678 2 6 -0.001260907 0.000163364 0.002916692 3 6 -0.003953896 0.002387862 -0.000886652 4 6 0.008831907 0.003610034 -0.004582445 5 6 0.001714490 0.000165716 -0.000132518 6 6 -0.000722954 0.000229019 0.000258471 7 1 0.002478840 0.001396924 0.001023320 8 1 -0.000094507 0.000025259 -0.000427775 9 1 0.000048941 0.000167855 -0.000375920 10 6 0.011566110 0.006536486 0.004461251 11 6 -0.003364218 -0.003329055 0.000927432 12 1 -0.000090591 0.000203568 -0.000186450 13 1 0.000009597 0.000007352 0.000265409 14 1 0.000232044 -0.001083362 0.001488640 15 8 -0.002395397 -0.002920859 0.000673756 16 16 -0.010536980 -0.003479960 -0.008502473 17 8 0.000216414 0.001079371 0.000480330 18 1 -0.001094371 -0.001392997 0.002495240 19 1 -0.001960563 -0.002431350 0.000552370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011566110 RMS 0.003281585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012188828 RMS 0.001851520 Search for a saddle point. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05359 0.00017 0.00577 0.01025 0.01170 Eigenvalues --- 0.01586 0.01659 0.01891 0.02067 0.02322 Eigenvalues --- 0.02581 0.02810 0.02990 0.03072 0.03466 Eigenvalues --- 0.04353 0.04816 0.05311 0.05687 0.07176 Eigenvalues --- 0.07853 0.08959 0.09699 0.10171 0.10912 Eigenvalues --- 0.10950 0.11072 0.12433 0.14852 0.15239 Eigenvalues --- 0.15979 0.23646 0.23923 0.25321 0.25612 Eigenvalues --- 0.26318 0.26404 0.27486 0.28080 0.31596 Eigenvalues --- 0.36054 0.39937 0.45974 0.47906 0.51030 Eigenvalues --- 0.52635 0.53977 0.59873 0.714861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D20 D19 D22 D18 1 0.39970 0.38988 0.38496 0.37514 0.20468 D21 A24 D40 D39 D43 1 0.19486 0.17878 -0.16598 -0.15305 0.15049 RFO step: Lambda0=1.377791628D-04 Lambda=-1.77291925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06998213 RMS(Int)= 0.00522713 Iteration 2 RMS(Cart)= 0.00594937 RMS(Int)= 0.00142471 Iteration 3 RMS(Cart)= 0.00002042 RMS(Int)= 0.00142462 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00142462 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56961 -0.00077 0.00000 -0.00113 -0.00102 2.56859 R2 2.73241 0.00071 0.00000 0.00117 0.00144 2.73385 R3 2.06587 0.00009 0.00000 0.00020 0.00020 2.06607 R4 2.75172 0.00052 0.00000 -0.00139 -0.00154 2.75017 R5 2.06233 -0.00006 0.00000 0.00070 0.00070 2.06302 R6 2.77852 -0.00193 0.00000 -0.00581 -0.00542 2.77311 R7 2.61478 0.00285 0.00000 0.01239 0.01277 2.62754 R8 2.75850 -0.00071 0.00000 0.00119 0.00110 2.75959 R9 2.58059 -0.00944 0.00000 -0.01689 -0.01661 2.56398 R10 2.56011 0.00098 0.00000 0.00197 0.00215 2.56226 R11 2.06110 0.00015 0.00000 0.00128 0.00128 2.06238 R12 2.05657 0.00007 0.00000 0.00003 0.00003 2.05660 R13 2.04505 -0.00057 0.00000 -0.00219 -0.00219 2.04286 R14 4.53534 -0.01219 0.00000 0.00000 0.00000 4.53534 R15 2.03667 0.00126 0.00000 0.00449 0.00449 2.04117 R16 2.05551 -0.00104 0.00000 -0.00538 -0.00538 2.05013 R17 4.54788 -0.00410 0.00000 0.00000 0.00000 4.54788 R18 2.07514 -0.00181 0.00000 -0.00889 -0.00889 2.06625 R19 2.75603 -0.00433 0.00000 -0.01263 -0.01328 2.74276 R20 2.72013 -0.00069 0.00000 -0.00134 -0.00134 2.71879 A1 2.11553 -0.00071 0.00000 -0.00220 -0.00217 2.11336 A2 2.11475 0.00031 0.00000 0.00077 0.00075 2.11550 A3 2.05263 0.00040 0.00000 0.00141 0.00139 2.05402 A4 2.12052 0.00024 0.00000 0.00293 0.00252 2.12304 A5 2.12246 -0.00003 0.00000 -0.00022 -0.00004 2.12242 A6 2.03716 -0.00018 0.00000 -0.00217 -0.00197 2.03519 A7 1.99415 0.00064 0.00000 0.00774 0.00804 2.00220 A8 2.11113 0.00091 0.00000 0.00203 0.00370 2.11483 A9 2.17775 -0.00155 0.00000 -0.00995 -0.01199 2.16576 A10 2.06628 -0.00031 0.00000 -0.00044 -0.00074 2.06554 A11 2.10011 0.00153 0.00000 0.01005 0.00975 2.10986 A12 2.10985 -0.00121 0.00000 -0.00815 -0.00756 2.10229 A13 2.09804 0.00032 0.00000 0.00400 0.00380 2.10184 A14 2.05038 -0.00014 0.00000 -0.00018 -0.00009 2.05029 A15 2.13406 -0.00018 0.00000 -0.00389 -0.00378 2.13028 A16 2.08863 -0.00019 0.00000 -0.00013 0.00002 2.08865 A17 2.06386 0.00016 0.00000 0.00105 0.00098 2.06484 A18 2.13066 0.00004 0.00000 -0.00092 -0.00100 2.12966 A19 2.07392 0.00169 0.00000 0.01480 0.01642 2.09033 A20 2.14021 -0.00005 0.00000 0.03687 0.03337 2.17359 A21 2.09350 -0.00107 0.00000 -0.01248 -0.01334 2.08016 A22 1.79634 -0.00213 0.00000 -0.04985 -0.04885 1.74749 A23 1.86548 -0.00051 0.00000 -0.01336 -0.01334 1.85214 A24 1.35919 0.00175 0.00000 0.01926 0.02104 1.38022 A25 2.14584 -0.00007 0.00000 0.00541 0.00532 2.15115 A26 1.91420 -0.00033 0.00000 -0.01007 -0.01281 1.90138 A27 2.16095 -0.00101 0.00000 -0.02365 -0.02426 2.13668 A28 1.81395 -0.00032 0.00000 -0.02828 -0.02644 1.78752 A29 1.97249 0.00123 0.00000 0.02218 0.02195 1.99444 A30 1.00288 -0.00076 0.00000 0.00132 0.00135 1.00422 A31 2.05518 -0.00013 0.00000 0.01153 0.00269 2.05787 A32 1.75447 0.00098 0.00000 -0.00982 -0.01752 1.73695 A33 1.64907 0.00073 0.00000 0.03041 0.03246 1.68152 A34 2.17974 0.00014 0.00000 -0.00150 -0.00113 2.17861 D1 0.04627 -0.00034 0.00000 -0.00688 -0.00705 0.03922 D2 3.10126 0.00002 0.00000 0.00057 0.00046 3.10172 D3 -3.06943 -0.00038 0.00000 -0.00593 -0.00600 -3.07543 D4 -0.01444 -0.00002 0.00000 0.00152 0.00150 -0.01294 D5 0.11246 0.00014 0.00000 -0.00657 -0.00660 0.10586 D6 -3.03653 0.00015 0.00000 -0.00680 -0.00669 -3.04322 D7 -3.05413 0.00017 0.00000 -0.00750 -0.00762 -3.06175 D8 0.08006 0.00018 0.00000 -0.00773 -0.00771 0.07235 D9 -0.32250 0.00004 0.00000 0.02424 0.02452 -0.29798 D10 2.80129 -0.00009 0.00000 0.01361 0.01330 2.81459 D11 2.90166 -0.00031 0.00000 0.01706 0.01729 2.91895 D12 -0.25773 -0.00044 0.00000 0.00643 0.00607 -0.25167 D13 0.45212 0.00006 0.00000 -0.03196 -0.03199 0.42013 D14 -2.56427 0.00009 0.00000 -0.04445 -0.04523 -2.60951 D15 -2.67089 0.00017 0.00000 -0.02102 -0.02059 -2.69148 D16 0.59590 0.00019 0.00000 -0.03351 -0.03383 0.56207 D17 1.13367 0.00179 0.00000 -0.00958 -0.00949 1.12418 D18 -2.86399 0.00025 0.00000 -0.02981 -0.03043 -2.89442 D19 -1.21210 0.00184 0.00000 0.01072 0.00979 -1.20231 D20 -2.02768 0.00168 0.00000 -0.02117 -0.02157 -2.04925 D21 0.25784 0.00013 0.00000 -0.04140 -0.04251 0.21534 D22 1.90974 0.00172 0.00000 -0.00087 -0.00229 1.90744 D23 -0.32214 -0.00010 0.00000 0.02140 0.02134 -0.30080 D24 2.85887 0.00001 0.00000 0.02367 0.02356 2.88243 D25 2.69353 0.00008 0.00000 0.03533 0.03581 2.72933 D26 -0.40866 0.00019 0.00000 0.03759 0.03803 -0.37062 D27 -3.11577 0.00102 0.00000 0.04189 0.04310 -3.07268 D28 -0.97876 0.00018 0.00000 -0.00477 -0.00314 -0.98190 D29 0.12748 -0.00099 0.00000 -0.01044 -0.01014 0.11733 D30 0.15418 0.00097 0.00000 0.02848 0.02905 0.18323 D31 2.29120 0.00013 0.00000 -0.01818 -0.01718 2.27401 D32 -2.88575 -0.00103 0.00000 -0.02385 -0.02419 -2.90995 D33 0.03085 0.00001 0.00000 -0.00103 -0.00085 0.03001 D34 -3.10305 0.00000 0.00000 -0.00080 -0.00076 -3.10381 D35 3.13109 -0.00011 0.00000 -0.00331 -0.00308 3.12801 D36 -0.00281 -0.00012 0.00000 -0.00308 -0.00300 -0.00580 D37 -0.45242 0.00099 0.00000 0.19665 0.19609 -0.25633 D38 -2.66440 0.00040 0.00000 0.19171 0.19219 -2.47221 D39 1.94294 0.00106 0.00000 0.19853 0.19737 2.14031 D40 -0.26904 0.00048 0.00000 0.19359 0.19347 -0.07557 D41 -2.51109 0.00120 0.00000 0.19619 0.19458 -2.31651 D42 1.56011 0.00061 0.00000 0.19125 0.19068 1.75079 D43 0.61926 0.00031 0.00000 0.19202 0.19249 0.81174 D44 2.94301 -0.00022 0.00000 0.17160 0.17261 3.11562 D45 -1.44411 0.00139 0.00000 0.21467 0.21435 -1.22977 D46 0.02324 -0.00014 0.00000 -0.20801 -0.20650 -0.18326 D47 1.82253 0.00158 0.00000 -0.17739 -0.17905 1.64348 Item Value Threshold Converged? Maximum Force 0.009071 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.450147 0.001800 NO RMS Displacement 0.070100 0.001200 NO Predicted change in Energy=-1.193224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980759 -0.940255 -0.132903 2 6 0 -1.735638 -1.427324 -0.377786 3 6 0 -0.547799 -0.601869 -0.217641 4 6 0 -0.806039 0.841819 -0.167349 5 6 0 -2.128726 1.295343 0.253753 6 6 0 -3.180531 0.439691 0.252782 7 1 0 1.132692 -1.738797 -0.908884 8 1 0 -3.863015 -1.582893 -0.196053 9 1 0 -1.571544 -2.475900 -0.633484 10 6 0 0.713400 -1.172903 -0.088763 11 6 0 0.112027 1.729934 -0.624854 12 1 0 -2.237552 2.346685 0.525612 13 1 0 -4.183975 0.758454 0.528270 14 1 0 -0.011604 2.805139 -0.549893 15 8 0 2.192786 1.366621 0.528548 16 16 0 2.669095 0.001605 0.656747 17 8 0 3.590757 -0.635194 -0.246001 18 1 0 1.023064 1.417233 -1.142324 19 1 0 0.952981 -1.723613 0.809022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359239 0.000000 3 C 2.457840 1.455330 0.000000 4 C 2.811829 2.461189 1.467464 0.000000 5 C 2.423501 2.822459 2.514151 1.460313 0.000000 6 C 1.446690 2.443579 2.870090 2.444673 1.355888 7 H 4.261490 2.933666 2.143472 3.311817 4.603757 8 H 1.093319 2.140785 3.457387 3.901942 3.390327 9 H 2.143520 1.091705 2.175540 3.436647 3.914066 10 C 3.701741 2.479123 1.390436 2.524673 3.779846 11 C 4.115489 3.666496 2.457336 1.356799 2.445771 12 H 3.433653 3.912952 3.478744 2.189531 1.091362 13 H 2.184145 3.404837 3.953307 3.449825 2.141881 14 H 4.797681 4.573365 3.464910 2.152230 2.721680 15 O 5.703048 4.905108 3.455801 3.122921 4.330827 16 S 5.781998 4.744868 3.387794 3.669012 4.985505 17 O 6.579565 5.386587 4.138788 4.638918 6.057162 18 H 4.754711 4.035649 2.720188 2.151115 3.449300 19 H 4.120095 2.953806 2.136513 3.260198 4.349636 6 7 8 9 10 6 C 0.000000 7 H 4.969825 0.000000 8 H 2.181303 5.048714 0.000000 9 H 3.446009 2.816391 2.497928 0.000000 10 C 4.228452 1.081036 4.595995 2.686167 0.000000 11 C 3.643612 3.626917 5.192268 4.530291 3.012558 12 H 2.144824 5.487029 4.313294 5.004438 4.633905 13 H 1.088303 6.047199 2.471753 4.316887 5.300486 14 H 4.035062 4.699537 5.849221 5.507248 4.069778 15 O 5.459650 3.582406 6.774762 5.503224 3.003138 16 S 5.879901 2.800131 6.775423 5.077968 2.400000 17 O 6.874190 2.774786 7.513943 5.494333 2.931389 18 H 4.535649 3.166550 5.811191 4.706102 2.813305 19 H 4.698426 1.727347 4.921767 3.003329 1.080138 11 12 13 14 15 11 C 0.000000 12 H 2.687838 0.000000 13 H 4.552922 2.512180 0.000000 14 H 1.084882 2.514306 4.770748 0.000000 15 O 2.406635 4.537448 6.405697 2.844592 0.000000 16 S 3.341889 5.439833 6.895934 4.062257 1.451404 17 O 4.223615 6.592130 7.936511 4.990515 2.561544 18 H 1.093410 3.778559 5.508006 1.829699 2.040251 19 H 3.832779 5.179493 5.712074 4.825627 3.341456 16 17 18 19 16 S 0.000000 17 O 1.438724 0.000000 18 H 2.819589 3.407183 0.000000 19 H 2.438158 3.042300 3.698321 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 3.192438 -0.967152 -0.074450 2 6 0 1.970385 -1.495967 0.198445 3 6 0 0.763566 -0.683020 0.172182 4 6 0 0.997640 0.764670 0.225605 5 6 0 2.287615 1.275738 -0.229681 6 6 0 3.350040 0.442947 -0.356748 7 1 0 -0.858396 -1.903729 0.860355 8 1 0 4.086053 -1.595899 -0.112877 9 1 0 1.836235 -2.564676 0.376446 10 6 0 -0.494527 -1.265678 0.067178 11 6 0 0.094262 1.595387 0.804158 12 1 0 2.365635 2.347456 -0.420478 13 1 0 4.331528 0.801906 -0.660448 14 1 0 0.197886 2.675291 0.810426 15 8 0 -2.043105 1.286765 -0.258059 16 16 0 -2.506137 -0.072278 -0.470612 17 8 0 -3.365803 -0.797203 0.426820 18 1 0 -0.781338 1.224713 1.344039 19 1 0 -0.776664 -1.746659 -0.857893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3261685 0.5550345 0.4708577 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 328.9467850892 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 0.000257 -0.000383 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.624286370568E-01 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 1.0018 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 -0.000389983 0.000252675 0.000371687 2 6 0.000531884 -0.000240104 0.003826615 3 6 0.002296596 -0.000619145 -0.000362798 4 6 -0.001819475 -0.001489310 -0.001362465 5 6 -0.000257858 -0.000731113 0.000150982 6 6 0.000236538 -0.000088523 -0.000091324 7 1 0.001773653 0.002918182 -0.000173014 8 1 -0.000082654 0.000204906 -0.000600249 9 1 0.000011795 0.000263140 -0.000371789 10 6 0.009736904 0.005068882 0.004198702 11 6 0.005143307 0.000918033 0.001409325 12 1 0.000026205 -0.000067824 -0.000113654 13 1 0.000072676 -0.000085966 0.000208706 14 1 0.000098240 0.000382001 -0.000126535 15 8 -0.004049703 0.003598340 -0.000716172 16 16 -0.010580005 -0.008832178 -0.004907801 17 8 -0.000231123 0.000120235 -0.000495217 18 1 0.000752157 0.000419804 -0.001076580 19 1 -0.003269153 -0.001992033 0.000231581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010580005 RMS 0.002871485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012729369 RMS 0.001622654 Search for a saddle point. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05492 -0.00025 0.00518 0.01028 0.01166 Eigenvalues --- 0.01574 0.01694 0.01822 0.02121 0.02320 Eigenvalues --- 0.02580 0.02812 0.02986 0.03053 0.03539 Eigenvalues --- 0.04376 0.04684 0.05280 0.05677 0.07159 Eigenvalues --- 0.08041 0.09001 0.09719 0.10206 0.10913 Eigenvalues --- 0.10944 0.11074 0.12291 0.14939 0.15260 Eigenvalues --- 0.16018 0.23648 0.23925 0.25321 0.25619 Eigenvalues --- 0.26325 0.26406 0.27496 0.28080 0.31656 Eigenvalues --- 0.36146 0.40075 0.46385 0.47925 0.51139 Eigenvalues --- 0.52671 0.54088 0.60215 0.714631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 D18 1 0.39682 0.39010 0.38091 0.37419 0.20540 D43 D21 A24 A22 A30 1 0.19514 0.18949 0.18157 -0.15867 0.13344 RFO step: Lambda0=4.315895946D-04 Lambda=-1.56389233D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07199778 RMS(Int)= 0.03171689 Iteration 2 RMS(Cart)= 0.03612162 RMS(Int)= 0.00348606 Iteration 3 RMS(Cart)= 0.00153217 RMS(Int)= 0.00313864 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00313864 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00313864 Iteration 1 RMS(Cart)= 0.00013950 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00002558 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56859 0.00023 0.00000 0.00005 0.00059 2.56918 R2 2.73385 -0.00053 0.00000 0.00141 0.00239 2.73624 R3 2.06607 -0.00002 0.00000 -0.00109 -0.00109 2.06498 R4 2.75017 -0.00050 0.00000 0.00111 0.00069 2.75087 R5 2.06302 -0.00016 0.00000 -0.00103 -0.00103 2.06199 R6 2.77311 0.00017 0.00000 -0.00194 -0.00059 2.77252 R7 2.62754 -0.00228 0.00000 -0.00572 -0.00399 2.62355 R8 2.75959 -0.00001 0.00000 0.00130 0.00076 2.76035 R9 2.56398 0.00298 0.00000 0.01159 0.01271 2.57669 R10 2.56226 -0.00034 0.00000 -0.00231 -0.00187 2.56038 R11 2.06238 -0.00010 0.00000 0.00001 0.00001 2.06239 R12 2.05660 -0.00004 0.00000 -0.00044 -0.00044 2.05615 R13 2.04286 -0.00071 0.00000 -0.00215 -0.00215 2.04071 R14 4.53534 -0.01273 0.00000 0.00000 0.00000 4.53534 R15 2.04117 0.00048 0.00000 0.00060 0.00060 2.04177 R16 2.05013 0.00036 0.00000 0.00497 0.00497 2.05510 R17 4.54788 -0.00454 0.00000 0.00000 0.00000 4.54788 R18 2.06625 0.00102 0.00000 0.00183 0.00183 2.06807 R19 2.74276 0.00280 0.00000 0.00848 0.00623 2.74898 R20 2.71879 0.00011 0.00000 0.00081 0.00081 2.71960 A1 2.11336 -0.00018 0.00000 -0.00303 -0.00257 2.11079 A2 2.11550 0.00014 0.00000 0.00189 0.00164 2.11715 A3 2.05402 0.00004 0.00000 0.00135 0.00110 2.05512 A4 2.12304 0.00027 0.00000 -0.00066 -0.00164 2.12140 A5 2.12242 -0.00007 0.00000 0.00028 0.00069 2.12311 A6 2.03519 -0.00017 0.00000 0.00163 0.00204 2.03723 A7 2.00220 -0.00006 0.00000 -0.00108 -0.00107 2.00113 A8 2.11483 -0.00083 0.00000 -0.00846 -0.00512 2.10972 A9 2.16576 0.00088 0.00000 0.00910 0.00564 2.17140 A10 2.06554 -0.00035 0.00000 -0.00771 -0.00694 2.05860 A11 2.10986 -0.00001 0.00000 0.01041 0.00504 2.11490 A12 2.10229 0.00039 0.00000 -0.00127 0.00320 2.10549 A13 2.10184 0.00034 0.00000 0.00265 0.00145 2.10329 A14 2.05029 -0.00021 0.00000 -0.00206 -0.00146 2.04882 A15 2.13028 -0.00013 0.00000 -0.00039 0.00019 2.13047 A16 2.08865 -0.00004 0.00000 -0.00136 -0.00104 2.08762 A17 2.06484 0.00000 0.00000 0.00019 0.00002 2.06487 A18 2.12966 0.00004 0.00000 0.00120 0.00103 2.13069 A19 2.09033 0.00120 0.00000 0.01298 0.01253 2.10286 A20 2.17359 -0.00025 0.00000 -0.01492 -0.02281 2.15078 A21 2.08016 -0.00202 0.00000 -0.03365 -0.03209 2.04807 A22 1.74749 -0.00159 0.00000 -0.05011 -0.04651 1.70098 A23 1.85214 0.00060 0.00000 0.04579 0.04644 1.89858 A24 1.38022 0.00238 0.00000 0.05400 0.05559 1.43582 A25 2.15115 0.00036 0.00000 -0.01933 -0.01659 2.13456 A26 1.90138 -0.00201 0.00000 -0.03911 -0.04425 1.85713 A27 2.13668 0.00006 0.00000 0.03574 0.03320 2.16988 A28 1.78752 0.00097 0.00000 -0.01124 -0.01064 1.77688 A29 1.99444 -0.00041 0.00000 -0.01720 -0.01755 1.97689 A30 1.00422 0.00094 0.00000 0.09155 0.09293 1.09716 A31 2.05787 -0.00181 0.00000 -0.07190 -0.08841 1.96946 A32 1.73695 0.00261 0.00000 0.04028 0.02187 1.75883 A33 1.68152 -0.00073 0.00000 -0.04365 -0.03964 1.64189 A34 2.17861 -0.00037 0.00000 -0.01723 -0.01297 2.16564 D1 0.03922 -0.00032 0.00000 -0.00809 -0.00787 0.03135 D2 3.10172 0.00009 0.00000 0.01140 0.01153 3.11324 D3 -3.07543 -0.00045 0.00000 -0.01741 -0.01729 -3.09272 D4 -0.01294 -0.00004 0.00000 0.00208 0.00211 -0.01083 D5 0.10586 0.00020 0.00000 0.02219 0.02227 0.12813 D6 -3.04322 0.00019 0.00000 0.02645 0.02634 -3.01688 D7 -3.06175 0.00033 0.00000 0.03120 0.03138 -3.03037 D8 0.07235 0.00032 0.00000 0.03546 0.03544 0.10780 D9 -0.29798 0.00017 0.00000 -0.01886 -0.01907 -0.31705 D10 2.81459 -0.00011 0.00000 -0.03481 -0.03456 2.78002 D11 2.91895 -0.00022 0.00000 -0.03737 -0.03750 2.88145 D12 -0.25167 -0.00050 0.00000 -0.05332 -0.05300 -0.30467 D13 0.42013 -0.00003 0.00000 0.03056 0.03098 0.45111 D14 -2.60951 -0.00030 0.00000 0.01623 0.01674 -2.59276 D15 -2.69148 0.00029 0.00000 0.04738 0.04731 -2.64417 D16 0.56207 0.00002 0.00000 0.03304 0.03307 0.59515 D17 1.12418 0.00231 0.00000 -0.02119 -0.01897 1.10521 D18 -2.89442 0.00078 0.00000 -0.11276 -0.11139 -3.00581 D19 -1.20231 0.00236 0.00000 -0.07375 -0.07435 -1.27666 D20 -2.04925 0.00198 0.00000 -0.03890 -0.03618 -2.08543 D21 0.21534 0.00045 0.00000 -0.13047 -0.12860 0.08673 D22 1.90744 0.00203 0.00000 -0.09145 -0.09156 1.81588 D23 -0.30080 -0.00016 0.00000 -0.01829 -0.01818 -0.31898 D24 2.88243 -0.00006 0.00000 -0.02342 -0.02323 2.85919 D25 2.72933 0.00008 0.00000 -0.00324 -0.00389 2.72544 D26 -0.37062 0.00018 0.00000 -0.00837 -0.00895 -0.37957 D27 -3.07268 0.00044 0.00000 0.00178 0.00124 -3.07144 D28 -0.98190 0.00018 0.00000 -0.06635 -0.06482 -1.04671 D29 0.11733 0.00021 0.00000 0.02341 0.02266 0.13999 D30 0.18323 0.00021 0.00000 -0.01247 -0.01274 0.17049 D31 2.27401 -0.00005 0.00000 -0.08059 -0.07879 2.19522 D32 -2.90995 -0.00002 0.00000 0.00916 0.00868 -2.90126 D33 0.03001 0.00008 0.00000 -0.00804 -0.00826 0.02174 D34 -3.10381 0.00010 0.00000 -0.01246 -0.01249 -3.11630 D35 3.12801 -0.00002 0.00000 -0.00271 -0.00300 3.12501 D36 -0.00580 -0.00001 0.00000 -0.00713 -0.00722 -0.01303 D37 -0.25633 0.00017 0.00000 0.30978 0.31144 0.05511 D38 -2.47221 0.00007 0.00000 0.32996 0.33111 -2.14110 D39 2.14031 -0.00011 0.00000 0.25464 0.25741 2.39772 D40 -0.07557 -0.00020 0.00000 0.27482 0.27708 0.20152 D41 -2.31651 0.00107 0.00000 0.31657 0.31693 -1.99959 D42 1.75079 0.00097 0.00000 0.33675 0.33660 2.08739 D43 0.81174 0.00033 0.00000 0.27948 0.27240 1.08414 D44 3.11562 0.00018 0.00000 0.22483 0.22170 -2.94586 D45 -1.22977 -0.00089 0.00000 0.21036 0.20836 -1.02140 D46 -0.18326 -0.00109 0.00000 -0.29213 -0.28717 -0.47043 D47 1.64348 -0.00015 0.00000 -0.32291 -0.32535 1.31812 Item Value Threshold Converged? Maximum Force 0.003376 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.600371 0.001800 NO RMS Displacement 0.102169 0.001200 NO Predicted change in Energy=-1.349167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975119 -0.935339 -0.163024 2 6 0 -1.731695 -1.437406 -0.387094 3 6 0 -0.537484 -0.626919 -0.197292 4 6 0 -0.778214 0.820039 -0.167227 5 6 0 -2.098778 1.285872 0.248470 6 6 0 -3.160019 0.443610 0.238081 7 1 0 1.144671 -1.827533 -0.783524 8 1 0 -3.866136 -1.559975 -0.263019 9 1 0 -1.577236 -2.481399 -0.664314 10 6 0 0.703356 -1.219976 -0.007449 11 6 0 0.157814 1.700908 -0.622328 12 1 0 -2.195337 2.336148 0.528973 13 1 0 -4.159093 0.769360 0.520275 14 1 0 0.025843 2.777970 -0.550193 15 8 0 2.125750 1.354958 0.719103 16 16 0 2.675325 0.015222 0.580448 17 8 0 3.423046 -0.435317 -0.563704 18 1 0 1.074307 1.411769 -1.145872 19 1 0 0.888617 -1.688217 0.948487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359553 0.000000 3 C 2.457308 1.455697 0.000000 4 C 2.812074 2.460392 1.467155 0.000000 5 C 2.423031 2.820450 2.509006 1.460717 0.000000 6 C 1.447955 2.443190 2.865881 2.445193 1.354897 7 H 4.260716 2.929648 2.148206 3.329707 4.612837 8 H 1.092740 2.141555 3.457577 3.899860 3.388809 9 H 2.143752 1.091160 2.176762 3.432933 3.911204 10 C 3.692750 2.474041 1.388324 2.526310 3.767854 11 C 4.120198 3.670776 2.466348 1.363523 2.454130 12 H 3.433591 3.910736 3.472132 2.188953 1.091369 13 H 2.185107 3.403734 3.947221 3.450445 2.141392 14 H 4.790024 4.570004 3.469170 2.150968 2.716290 15 O 5.660607 4.888849 3.443898 3.082974 4.251224 16 S 5.777875 4.740052 3.367398 3.624043 4.951447 17 O 6.430170 5.254210 3.982056 4.402693 5.840605 18 H 4.782547 4.070282 2.766573 2.177091 3.468214 19 H 4.090322 2.951730 2.114930 3.211619 4.273144 6 7 8 9 10 6 C 0.000000 7 H 4.973141 0.000000 8 H 2.182672 5.044869 0.000000 9 H 3.446041 2.801880 2.499825 0.000000 10 C 4.213487 1.079896 4.589246 2.687705 0.000000 11 C 3.650907 3.667392 5.191786 4.528119 3.034347 12 H 2.144046 5.496775 4.312610 5.001475 4.619111 13 H 1.088070 6.047616 2.474910 4.317022 5.280092 14 H 4.027447 4.745194 5.835044 5.499441 4.091108 15 O 5.385285 3.653580 6.735288 5.508501 3.030078 16 S 5.861056 2.756641 6.781106 5.085944 2.400000 17 O 6.689703 2.679100 7.381561 5.403647 2.884757 18 H 4.558748 3.260265 5.832553 4.734907 2.891314 19 H 4.630423 1.756369 4.908347 3.051343 1.080456 11 12 13 14 15 11 C 0.000000 12 H 2.695615 0.000000 13 H 4.561690 2.512218 0.000000 14 H 1.087511 2.508674 4.763833 0.000000 15 O 2.406634 4.435163 6.315197 2.836491 0.000000 16 S 3.259766 5.395618 6.876163 3.991350 1.454700 17 O 3.902389 6.359339 7.753393 4.676151 2.556102 18 H 1.094376 3.788160 5.529667 1.822255 2.141702 19 H 3.806272 5.087463 5.630491 4.789284 3.293028 16 17 18 19 16 S 0.000000 17 O 1.439151 0.000000 18 H 2.737478 3.044212 0.000000 19 H 2.495894 3.206215 3.745763 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 3.196634 -0.908995 -0.046948 2 6 0 1.982803 -1.482016 0.169028 3 6 0 0.753515 -0.703951 0.118839 4 6 0 0.941449 0.745967 0.241150 5 6 0 2.225124 1.307207 -0.172228 6 6 0 3.314865 0.512044 -0.298429 7 1 0 -0.857711 -2.028159 0.633827 8 1 0 4.112692 -1.504715 -0.053053 9 1 0 1.877676 -2.555538 0.333733 10 6 0 -0.472778 -1.321613 -0.086448 11 6 0 -0.004113 1.533175 0.828868 12 1 0 2.272077 2.385016 -0.337180 13 1 0 4.288397 0.906599 -0.582079 14 1 0 0.086439 2.616035 0.872392 15 8 0 -2.015853 1.258762 -0.463219 16 16 0 -2.511135 -0.108991 -0.453396 17 8 0 -3.191296 -0.712423 0.662135 18 1 0 -0.885845 1.151681 1.352959 19 1 0 -0.683371 -1.688676 -1.080580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3078247 0.5683550 0.4846643 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 330.0731831845 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001466 -0.000112 -0.006664 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.615716385149E-01 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 1.0018 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 0.000855251 0.000329860 -0.000269518 2 6 -0.000777048 0.000527466 -0.003028035 3 6 -0.000045914 -0.000784913 -0.000359875 4 6 0.005561601 0.003591682 -0.001191792 5 6 0.000514920 0.000729099 0.000121541 6 6 -0.000004985 -0.000670567 -0.000125122 7 1 -0.001796604 -0.001611740 0.000527971 8 1 0.000038278 -0.000110147 0.000483740 9 1 0.000075795 -0.000152577 0.000369487 10 6 0.010002715 0.007333134 0.003969910 11 6 -0.001524012 -0.002525690 0.003410021 12 1 0.000005653 -0.000026934 -0.000039926 13 1 -0.000021256 -0.000025794 -0.000088389 14 1 0.000080945 -0.000348682 -0.000172448 15 8 -0.003426632 0.000154415 -0.001836856 16 16 -0.010676803 -0.008068948 -0.002075932 17 8 0.000970759 0.000622790 -0.001242351 18 1 -0.002215776 -0.001104030 0.001201091 19 1 0.002383113 0.002141575 0.000346485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010676803 RMS 0.002884404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013026518 RMS 0.001686713 Search for a saddle point. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05552 0.00009 0.00536 0.01029 0.01167 Eigenvalues --- 0.01590 0.01694 0.01819 0.02126 0.02321 Eigenvalues --- 0.02581 0.02813 0.02987 0.03056 0.03588 Eigenvalues --- 0.04353 0.04883 0.05332 0.05696 0.07147 Eigenvalues --- 0.08249 0.09059 0.09717 0.10206 0.10916 Eigenvalues --- 0.10939 0.11081 0.12041 0.14916 0.15220 Eigenvalues --- 0.15993 0.23651 0.23927 0.25325 0.25619 Eigenvalues --- 0.26321 0.26402 0.27485 0.28079 0.31695 Eigenvalues --- 0.36178 0.40241 0.46367 0.47975 0.51145 Eigenvalues --- 0.52619 0.54059 0.60302 0.715641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 D18 1 0.39763 0.39454 0.38379 0.38070 0.21172 D21 A24 D43 A22 D40 1 0.19788 0.17915 0.16502 -0.15613 -0.13014 RFO step: Lambda0=2.825768828D-04 Lambda=-1.19727855D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07298939 RMS(Int)= 0.01349663 Iteration 2 RMS(Cart)= 0.01497868 RMS(Int)= 0.00223738 Iteration 3 RMS(Cart)= 0.00023306 RMS(Int)= 0.00222549 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00222549 Iteration 1 RMS(Cart)= 0.00016189 RMS(Int)= 0.00004339 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00004543 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00004589 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56918 -0.00078 0.00000 0.00021 0.00045 2.56963 R2 2.73624 -0.00027 0.00000 -0.00272 -0.00218 2.73406 R3 2.06498 -0.00001 0.00000 0.00058 0.00058 2.06556 R4 2.75087 0.00001 0.00000 -0.00344 -0.00373 2.74714 R5 2.06199 0.00006 0.00000 0.00037 0.00037 2.06236 R6 2.77252 0.00001 0.00000 0.00114 0.00164 2.77416 R7 2.62355 0.00017 0.00000 0.00443 0.00567 2.62922 R8 2.76035 -0.00044 0.00000 -0.00104 -0.00130 2.75905 R9 2.57669 -0.00770 0.00000 -0.01020 -0.00985 2.56684 R10 2.56038 0.00024 0.00000 0.00261 0.00288 2.56327 R11 2.06239 -0.00004 0.00000 0.00016 0.00016 2.06255 R12 2.05615 -0.00001 0.00000 0.00018 0.00018 2.05633 R13 2.04071 -0.00021 0.00000 -0.00286 -0.00286 2.03785 R14 4.53534 -0.01303 0.00000 0.00000 0.00000 4.53534 R15 2.04177 -0.00021 0.00000 -0.00212 -0.00212 2.03964 R16 2.05510 -0.00037 0.00000 -0.00236 -0.00236 2.05274 R17 4.54788 -0.00345 0.00000 0.00000 0.00000 4.54788 R18 2.06807 -0.00214 0.00000 -0.01090 -0.01090 2.05717 R19 2.74898 0.00045 0.00000 0.00590 0.00510 2.75408 R20 2.71960 0.00130 0.00000 0.00719 0.00719 2.72679 A1 2.11079 0.00032 0.00000 0.00074 0.00089 2.11168 A2 2.11715 -0.00014 0.00000 -0.00048 -0.00056 2.11659 A3 2.05512 -0.00018 0.00000 -0.00034 -0.00043 2.05469 A4 2.12140 -0.00026 0.00000 0.00056 -0.00015 2.12125 A5 2.12311 0.00017 0.00000 0.00090 0.00121 2.12433 A6 2.03723 0.00007 0.00000 -0.00175 -0.00138 2.03584 A7 2.00113 -0.00009 0.00000 0.00513 0.00560 2.00673 A8 2.10972 0.00054 0.00000 0.00389 0.00629 2.11601 A9 2.17140 -0.00044 0.00000 -0.00896 -0.01187 2.15953 A10 2.05860 0.00029 0.00000 0.00053 0.00046 2.05906 A11 2.11490 0.00020 0.00000 0.00617 0.00496 2.11986 A12 2.10549 -0.00049 0.00000 -0.00484 -0.00370 2.10178 A13 2.10329 -0.00054 0.00000 0.00098 0.00046 2.10375 A14 2.04882 0.00026 0.00000 0.00041 0.00067 2.04949 A15 2.13047 0.00027 0.00000 -0.00145 -0.00120 2.12927 A16 2.08762 0.00015 0.00000 0.00072 0.00099 2.08861 A17 2.06487 -0.00012 0.00000 0.00033 0.00020 2.06506 A18 2.13069 -0.00003 0.00000 -0.00105 -0.00119 2.12950 A19 2.10286 -0.00161 0.00000 -0.00856 -0.00706 2.09579 A20 2.15078 0.00119 0.00000 0.00317 -0.00129 2.14950 A21 2.04807 0.00174 0.00000 0.00624 0.00593 2.05400 A22 1.70098 0.00111 0.00000 -0.00557 -0.00397 1.69700 A23 1.89858 -0.00004 0.00000 0.01313 0.01287 1.91145 A24 1.43582 -0.00261 0.00000 -0.00842 -0.00672 1.42910 A25 2.13456 0.00066 0.00000 0.01983 0.02011 2.15468 A26 1.85713 -0.00073 0.00000 -0.06246 -0.06750 1.78963 A27 2.16988 -0.00142 0.00000 -0.03512 -0.03534 2.13454 A28 1.77688 0.00057 0.00000 -0.00485 -0.00059 1.77629 A29 1.97689 0.00077 0.00000 0.01573 0.01572 1.99261 A30 1.09716 -0.00017 0.00000 0.06425 0.06365 1.16080 A31 1.96946 0.00064 0.00000 -0.03531 -0.04954 1.91992 A32 1.75883 -0.00056 0.00000 -0.05937 -0.06979 1.68904 A33 1.64189 0.00105 0.00000 0.03754 0.03718 1.67906 A34 2.16564 -0.00061 0.00000 -0.01826 -0.01711 2.14853 D1 0.03135 0.00023 0.00000 -0.00434 -0.00460 0.02675 D2 3.11324 -0.00031 0.00000 -0.01038 -0.01085 3.10239 D3 -3.09272 0.00048 0.00000 0.00137 0.00139 -3.09133 D4 -0.01083 -0.00006 0.00000 -0.00467 -0.00485 -0.01569 D5 0.12813 0.00004 0.00000 -0.00676 -0.00660 0.12153 D6 -3.01688 -0.00001 0.00000 -0.00611 -0.00588 -3.02277 D7 -3.03037 -0.00021 0.00000 -0.01228 -0.01239 -3.04277 D8 0.10780 -0.00026 0.00000 -0.01163 -0.01168 0.09612 D9 -0.31705 -0.00037 0.00000 0.01838 0.01834 -0.29871 D10 2.78002 -0.00030 0.00000 0.01951 0.01852 2.79854 D11 2.88145 0.00014 0.00000 0.02405 0.02420 2.90565 D12 -0.30467 0.00021 0.00000 0.02518 0.02438 -0.28029 D13 0.45111 0.00045 0.00000 -0.02277 -0.02218 0.42893 D14 -2.59276 0.00051 0.00000 -0.04420 -0.04454 -2.63730 D15 -2.64417 0.00034 0.00000 -0.02434 -0.02290 -2.66707 D16 0.59515 0.00040 0.00000 -0.04577 -0.04527 0.54988 D17 1.10521 -0.00146 0.00000 0.02225 0.02304 1.12825 D18 -3.00581 -0.00015 0.00000 0.00641 0.00664 -2.99918 D19 -1.27666 -0.00163 0.00000 0.00168 0.00116 -1.27550 D20 -2.08543 -0.00136 0.00000 0.02392 0.02375 -2.06167 D21 0.08673 -0.00006 0.00000 0.00807 0.00735 0.09408 D22 1.81588 -0.00153 0.00000 0.00334 0.00187 1.81775 D23 -0.31898 -0.00015 0.00000 0.01383 0.01332 -0.30566 D24 2.85919 -0.00008 0.00000 0.01570 0.01538 2.87458 D25 2.72544 -0.00018 0.00000 0.03579 0.03595 2.76139 D26 -0.37957 -0.00011 0.00000 0.03765 0.03801 -0.34156 D27 -3.07144 0.00021 0.00000 0.01659 0.01890 -3.05254 D28 -1.04671 0.00078 0.00000 -0.03021 -0.02625 -1.07296 D29 0.13999 0.00006 0.00000 0.00760 0.00827 0.14826 D30 0.17049 0.00024 0.00000 -0.00573 -0.00426 0.16623 D31 2.19522 0.00080 0.00000 -0.05254 -0.04941 2.14581 D32 -2.90126 0.00008 0.00000 -0.01473 -0.01489 -2.91615 D33 0.02174 -0.00007 0.00000 0.00199 0.00225 0.02399 D34 -3.11630 -0.00002 0.00000 0.00131 0.00150 -3.11479 D35 3.12501 -0.00015 0.00000 0.00008 0.00013 3.12514 D36 -0.01303 -0.00010 0.00000 -0.00060 -0.00061 -0.01364 D37 0.05511 0.00041 0.00000 0.18545 0.18379 0.23890 D38 -2.14110 0.00088 0.00000 0.20712 0.20741 -1.93369 D39 2.39772 0.00021 0.00000 0.16985 0.16848 2.56621 D40 0.20152 0.00068 0.00000 0.19152 0.19210 0.39362 D41 -1.99959 -0.00018 0.00000 0.18293 0.18134 -1.81825 D42 2.08739 0.00028 0.00000 0.20459 0.20496 2.29235 D43 1.08414 -0.00005 0.00000 0.25191 0.25152 1.33566 D44 -2.94586 0.00065 0.00000 0.24048 0.24200 -2.70387 D45 -1.02140 0.00124 0.00000 0.26260 0.26241 -0.75899 D46 -0.47043 -0.00006 0.00000 -0.23219 -0.22558 -0.69602 D47 1.31812 0.00064 0.00000 -0.23500 -0.23448 1.08364 Item Value Threshold Converged? Maximum Force 0.007235 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.474741 0.001800 NO RMS Displacement 0.081949 0.001200 NO Predicted change in Energy=-7.714812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978057 -0.929786 -0.149355 2 6 0 -1.739275 -1.449453 -0.360066 3 6 0 -0.539401 -0.645120 -0.196793 4 6 0 -0.762620 0.805783 -0.184820 5 6 0 -2.080523 1.292721 0.212302 6 6 0 -3.150896 0.459549 0.215480 7 1 0 1.140973 -1.837226 -0.795072 8 1 0 -3.874519 -1.550211 -0.227996 9 1 0 -1.592716 -2.503898 -0.600317 10 6 0 0.706228 -1.236741 -0.011921 11 6 0 0.190884 1.673262 -0.612980 12 1 0 -2.170172 2.350436 0.466210 13 1 0 -4.148186 0.802699 0.483363 14 1 0 0.092559 2.752883 -0.544285 15 8 0 2.005864 1.247612 0.909045 16 16 0 2.680900 0.008121 0.545742 17 8 0 3.348713 -0.184095 -0.718854 18 1 0 1.101834 1.339196 -1.106575 19 1 0 0.908029 -1.691955 0.945688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359792 0.000000 3 C 2.455672 1.453722 0.000000 4 C 2.814537 2.463870 1.468022 0.000000 5 C 2.424026 2.821980 2.509511 1.460029 0.000000 6 C 1.446800 2.442993 2.865339 2.446218 1.356423 7 H 4.266943 2.938609 2.145393 3.313845 4.603196 8 H 1.093049 2.141696 3.455890 3.903394 3.390360 9 H 2.144845 1.091354 2.174249 3.437395 3.913134 10 C 3.699603 2.479301 1.391325 2.521768 3.770204 11 C 4.127105 3.679786 2.466054 1.358312 2.446466 12 H 3.433869 3.912488 3.474528 2.188835 1.091452 13 H 2.184271 3.403882 3.947420 3.450875 2.142154 14 H 4.811101 4.587938 3.473693 2.156790 2.725212 15 O 5.540824 4.786529 3.359119 3.009362 4.145605 16 S 5.778116 4.741620 3.368742 3.609407 4.942928 17 O 6.395967 5.255233 3.950002 4.262407 5.703038 18 H 4.765507 4.050399 2.731091 2.147172 3.445141 19 H 4.108732 2.961759 2.120420 3.210578 4.286909 6 7 8 9 10 6 C 0.000000 7 H 4.971572 0.000000 8 H 2.181613 5.055602 0.000000 9 H 3.446079 2.820539 2.500952 0.000000 10 C 4.219776 1.078384 4.596541 2.690175 0.000000 11 C 3.650608 3.641340 5.202546 4.542032 3.015787 12 H 2.144794 5.485529 4.312976 5.003548 4.622784 13 H 1.088164 6.048041 2.473279 4.317217 5.288663 14 H 4.044332 4.714994 5.861259 5.520600 4.071498 15 O 5.262532 3.628812 6.610565 5.413112 2.951142 16 S 5.858559 2.752175 6.782373 5.087975 2.400000 17 O 6.597892 2.759124 7.367651 5.460152 2.930963 18 H 4.539529 3.191899 5.821053 4.720833 2.826698 19 H 4.651563 1.762275 4.926498 3.050100 1.079332 11 12 13 14 15 11 C 0.000000 12 H 2.682872 0.000000 13 H 4.559318 2.511638 0.000000 14 H 1.086263 2.510581 4.779455 0.000000 15 O 2.406635 4.341843 6.184778 2.835267 0.000000 16 S 3.211778 5.387548 6.875440 3.927008 1.457396 17 O 3.665088 6.187594 7.656539 4.388491 2.550115 18 H 1.088607 3.768592 5.511664 1.825737 2.210968 19 H 3.777358 5.103543 5.657062 4.758318 3.138095 16 17 18 19 16 S 0.000000 17 O 1.442957 0.000000 18 H 2.644875 2.742117 0.000000 19 H 2.488632 3.316818 3.665681 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 3.198581 -0.871720 -0.051994 2 6 0 1.995122 -1.475391 0.138532 3 6 0 0.753014 -0.720582 0.111366 4 6 0 0.906728 0.731624 0.261561 5 6 0 2.183288 1.328368 -0.120509 6 6 0 3.290883 0.557430 -0.257521 7 1 0 -0.843977 -2.058714 0.622964 8 1 0 4.125794 -1.449999 -0.076999 9 1 0 1.908260 -2.556629 0.258671 10 6 0 -0.469617 -1.350451 -0.098928 11 6 0 -0.068933 1.493703 0.820426 12 1 0 2.212651 2.411486 -0.251884 13 1 0 4.259383 0.980119 -0.517217 14 1 0 -0.024576 2.577680 0.875150 15 8 0 -1.920879 1.153032 -0.678283 16 16 0 -2.521564 -0.153200 -0.439665 17 8 0 -3.128694 -0.523898 0.815764 18 1 0 -0.942707 1.058497 1.302278 19 1 0 -0.687611 -1.702207 -1.095775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3240295 0.5739537 0.4954810 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 331.1512524458 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011015 0.000844 -0.002355 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611916531604E-01 A.U. after 21 cycles NFock= 20 Conv=0.92D-08 -V/T= 1.0018 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 0.000076741 0.000667878 0.000287148 2 6 0.000646562 0.000381249 -0.001256180 3 6 0.001540880 0.000703274 0.000093257 4 6 -0.002387222 -0.000065623 0.001597907 5 6 -0.000975797 -0.000455481 -0.000302235 6 6 0.000550465 -0.000111321 -0.000248365 7 1 -0.001403800 -0.001504139 0.000466846 8 1 0.000061190 -0.000033728 0.000164649 9 1 -0.000088202 0.000000559 0.000035690 10 6 0.012351515 0.006465513 0.002699258 11 6 0.003673253 -0.000908334 0.003472248 12 1 -0.000013842 -0.000077105 0.000068397 13 1 0.000053210 -0.000033630 -0.000054788 14 1 -0.000508299 -0.000378088 -0.000151009 15 8 -0.001339384 0.001576816 -0.002236166 16 16 -0.013459174 -0.008425766 -0.003178049 17 8 -0.000630892 0.000946200 0.000242178 18 1 0.001297878 0.000580337 -0.001901577 19 1 0.000554920 0.000671391 0.000200793 ------------------------------------------------------------------- Cartesian Forces: Max 0.013459174 RMS 0.003042699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013989881 RMS 0.001579221 Search for a saddle point. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05054 -0.00001 0.00631 0.01026 0.01168 Eigenvalues --- 0.01498 0.01648 0.01769 0.01922 0.02315 Eigenvalues --- 0.02579 0.02812 0.02960 0.03040 0.03616 Eigenvalues --- 0.04319 0.04944 0.05157 0.05663 0.07089 Eigenvalues --- 0.08007 0.08910 0.09573 0.10134 0.10912 Eigenvalues --- 0.10930 0.11077 0.12022 0.14984 0.15237 Eigenvalues --- 0.16025 0.23639 0.23926 0.25318 0.25629 Eigenvalues --- 0.26327 0.26403 0.27494 0.28079 0.31729 Eigenvalues --- 0.36141 0.40339 0.46329 0.47962 0.51213 Eigenvalues --- 0.52638 0.54100 0.60359 0.716551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 D18 1 0.41478 0.40383 0.38336 0.37241 0.20133 A22 A24 D21 D14 D16 1 -0.18739 0.18409 0.16990 -0.16001 -0.12977 RFO step: Lambda0=8.003007874D-05 Lambda=-8.57126028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09264216 RMS(Int)= 0.00930039 Iteration 2 RMS(Cart)= 0.01112557 RMS(Int)= 0.00188316 Iteration 3 RMS(Cart)= 0.00012441 RMS(Int)= 0.00188020 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00188020 Iteration 1 RMS(Cart)= 0.00015889 RMS(Int)= 0.00004349 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00004551 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00004597 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56963 0.00000 0.00000 0.00205 0.00244 2.57207 R2 2.73406 -0.00065 0.00000 -0.00585 -0.00516 2.72889 R3 2.06556 -0.00004 0.00000 0.00030 0.00030 2.06586 R4 2.74714 -0.00060 0.00000 -0.00444 -0.00472 2.74241 R5 2.06236 -0.00002 0.00000 0.00048 0.00048 2.06284 R6 2.77416 -0.00003 0.00000 -0.00376 -0.00321 2.77095 R7 2.62922 -0.00014 0.00000 0.00737 0.00882 2.63805 R8 2.75905 0.00016 0.00000 -0.00277 -0.00316 2.75589 R9 2.56684 0.00094 0.00000 0.00957 0.00979 2.57663 R10 2.56327 -0.00085 0.00000 0.00010 0.00040 2.56367 R11 2.06255 -0.00006 0.00000 0.00048 0.00048 2.06303 R12 2.05633 -0.00007 0.00000 0.00010 0.00010 2.05644 R13 2.03785 -0.00007 0.00000 -0.00224 -0.00224 2.03561 R14 4.53534 -0.01399 0.00000 0.00000 0.00000 4.53534 R15 2.03964 0.00000 0.00000 0.00052 0.00052 2.04017 R16 2.05274 -0.00034 0.00000 0.00245 0.00245 2.05519 R17 4.54788 -0.00399 0.00000 0.00000 0.00000 4.54788 R18 2.05717 0.00177 0.00000 0.00714 0.00714 2.06431 R19 2.75408 -0.00005 0.00000 0.00691 0.00598 2.76006 R20 2.72679 -0.00063 0.00000 0.00665 0.00665 2.73344 A1 2.11168 0.00029 0.00000 0.00063 0.00090 2.11258 A2 2.11659 -0.00017 0.00000 -0.00219 -0.00233 2.11426 A3 2.05469 -0.00012 0.00000 0.00156 0.00143 2.05612 A4 2.12125 0.00012 0.00000 0.00417 0.00344 2.12469 A5 2.12433 -0.00015 0.00000 -0.00493 -0.00458 2.11975 A6 2.03584 0.00002 0.00000 0.00085 0.00122 2.03706 A7 2.00673 -0.00062 0.00000 0.00165 0.00153 2.00825 A8 2.11601 -0.00075 0.00000 -0.01017 -0.00783 2.10818 A9 2.15953 0.00137 0.00000 0.00856 0.00634 2.16587 A10 2.05906 0.00046 0.00000 0.00683 0.00728 2.06634 A11 2.11986 -0.00150 0.00000 -0.00281 -0.00631 2.11355 A12 2.10178 0.00103 0.00000 -0.00323 -0.00025 2.10153 A13 2.10375 -0.00022 0.00000 0.00201 0.00110 2.10485 A14 2.04949 0.00015 0.00000 0.00032 0.00078 2.05027 A15 2.12927 0.00007 0.00000 -0.00231 -0.00186 2.12741 A16 2.08861 -0.00007 0.00000 -0.00048 -0.00031 2.08830 A17 2.06506 0.00001 0.00000 0.00151 0.00143 2.06649 A18 2.12950 0.00005 0.00000 -0.00103 -0.00112 2.12839 A19 2.09579 -0.00071 0.00000 -0.00792 -0.00701 2.08878 A20 2.14950 -0.00082 0.00000 -0.05901 -0.06306 2.08644 A21 2.05400 0.00053 0.00000 -0.00369 -0.00253 2.05147 A22 1.69700 0.00166 0.00000 0.05286 0.05504 1.75204 A23 1.91145 -0.00008 0.00000 0.00067 -0.00054 1.91091 A24 1.42910 -0.00034 0.00000 0.03277 0.03334 1.46244 A25 2.15468 -0.00022 0.00000 -0.01817 -0.01714 2.13753 A26 1.78963 -0.00114 0.00000 -0.04174 -0.04679 1.74285 A27 2.13454 0.00051 0.00000 0.03034 0.02859 2.16313 A28 1.77629 0.00097 0.00000 -0.02734 -0.02633 1.74997 A29 1.99261 -0.00032 0.00000 -0.01463 -0.01496 1.97765 A30 1.16080 0.00091 0.00000 0.13387 0.13424 1.29504 A31 1.91992 -0.00169 0.00000 -0.13175 -0.14029 1.77963 A32 1.68904 0.00278 0.00000 0.01112 0.00069 1.68973 A33 1.67906 -0.00040 0.00000 -0.00805 -0.00805 1.67101 A34 2.14853 -0.00101 0.00000 -0.04849 -0.04661 2.10192 D1 0.02675 0.00024 0.00000 0.00164 0.00166 0.02841 D2 3.10239 0.00007 0.00000 0.00337 0.00327 3.10566 D3 -3.09133 0.00020 0.00000 0.00172 0.00180 -3.08953 D4 -0.01569 0.00004 0.00000 0.00345 0.00340 -0.01228 D5 0.12153 -0.00004 0.00000 -0.01831 -0.01820 0.10333 D6 -3.02277 -0.00009 0.00000 -0.01810 -0.01806 -3.04082 D7 -3.04277 -0.00001 0.00000 -0.01844 -0.01839 -3.06115 D8 0.09612 -0.00005 0.00000 -0.01822 -0.01824 0.07788 D9 -0.29871 -0.00014 0.00000 0.02778 0.02764 -0.27107 D10 2.79854 -0.00003 0.00000 0.02894 0.02872 2.82726 D11 2.90565 0.00003 0.00000 0.02635 0.02632 2.93197 D12 -0.28029 0.00014 0.00000 0.02751 0.02741 -0.25288 D13 0.42893 0.00007 0.00000 -0.04083 -0.04036 0.38858 D14 -2.63730 0.00011 0.00000 -0.05259 -0.05229 -2.68959 D15 -2.66707 0.00002 0.00000 -0.04148 -0.04107 -2.70814 D16 0.54988 0.00007 0.00000 -0.05324 -0.05300 0.49688 D17 1.12825 -0.00102 0.00000 0.00172 0.00260 1.13086 D18 -2.99918 -0.00004 0.00000 0.01277 0.01383 -2.98535 D19 -1.27550 -0.00063 0.00000 0.01703 0.01695 -1.25856 D20 -2.06167 -0.00096 0.00000 0.00274 0.00362 -2.05805 D21 0.09408 0.00001 0.00000 0.01379 0.01484 0.10892 D22 1.81775 -0.00057 0.00000 0.01805 0.01796 1.83571 D23 -0.30566 -0.00001 0.00000 0.02590 0.02575 -0.27990 D24 2.87458 -0.00004 0.00000 0.02538 0.02534 2.89992 D25 2.76139 -0.00017 0.00000 0.03755 0.03732 2.79872 D26 -0.34156 -0.00020 0.00000 0.03702 0.03691 -0.30465 D27 -3.05254 -0.00007 0.00000 0.03721 0.03749 -3.01505 D28 -1.07296 0.00015 0.00000 -0.04229 -0.04030 -1.11326 D29 0.14826 0.00055 0.00000 0.09157 0.09140 0.23965 D30 0.16623 0.00001 0.00000 0.02474 0.02501 0.19124 D31 2.14581 0.00023 0.00000 -0.05476 -0.05278 2.09303 D32 -2.91615 0.00063 0.00000 0.07910 0.07891 -2.83724 D33 0.02399 -0.00010 0.00000 0.00335 0.00335 0.02734 D34 -3.11479 -0.00005 0.00000 0.00313 0.00320 -3.11159 D35 3.12514 -0.00007 0.00000 0.00397 0.00385 3.12899 D36 -0.01364 -0.00002 0.00000 0.00374 0.00369 -0.00995 D37 0.23890 0.00013 0.00000 0.16875 0.16960 0.40850 D38 -1.93369 0.00066 0.00000 0.21805 0.21903 -1.71465 D39 2.56621 0.00016 0.00000 0.16454 0.16424 2.73044 D40 0.39362 0.00069 0.00000 0.21384 0.21367 0.60729 D41 -1.81825 -0.00013 0.00000 0.16233 0.16331 -1.65494 D42 2.29235 0.00040 0.00000 0.21164 0.21274 2.50509 D43 1.33566 -0.00034 0.00000 0.20220 0.19767 1.53332 D44 -2.70387 -0.00065 0.00000 0.15107 0.15001 -2.55386 D45 -0.75899 -0.00133 0.00000 0.15276 0.15138 -0.60761 D46 -0.69602 -0.00079 0.00000 -0.18312 -0.17683 -0.87285 D47 1.08364 0.00038 0.00000 -0.19785 -0.19753 0.88612 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.586619 0.001800 NO RMS Displacement 0.098324 0.001200 NO Predicted change in Energy=-5.910481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970664 -0.922022 -0.128477 2 6 0 -1.736898 -1.462639 -0.323680 3 6 0 -0.527318 -0.671749 -0.191558 4 6 0 -0.731397 0.780302 -0.192169 5 6 0 -2.046156 1.295952 0.171574 6 6 0 -3.128697 0.478430 0.186315 7 1 0 1.117394 -1.899451 -0.812795 8 1 0 -3.872580 -1.537382 -0.183076 9 1 0 -1.607370 -2.526874 -0.529187 10 6 0 0.714230 -1.287428 -0.023340 11 6 0 0.256247 1.630104 -0.594052 12 1 0 -2.125553 2.362174 0.392237 13 1 0 -4.124303 0.845584 0.427533 14 1 0 0.173005 2.710035 -0.496046 15 8 0 1.907010 1.172029 1.096225 16 16 0 2.634809 0.048493 0.512094 17 8 0 3.138872 0.126330 -0.841478 18 1 0 1.152496 1.312664 -1.131897 19 1 0 0.916491 -1.750776 0.930576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361083 0.000000 3 C 2.456941 1.451223 0.000000 4 C 2.813589 2.461526 1.466322 0.000000 5 C 2.421602 2.819706 2.512088 1.458354 0.000000 6 C 1.444069 2.442324 2.869299 2.445696 1.356634 7 H 4.258624 2.928656 2.144357 3.314254 4.603003 8 H 1.093207 2.141610 3.455456 3.903688 3.389600 9 H 2.143522 1.091608 2.173016 3.437779 3.911215 10 C 3.704459 2.475668 1.395994 2.528606 3.785707 11 C 4.140418 3.689280 2.464650 1.363493 2.449265 12 H 3.430933 3.910599 3.478486 2.188041 1.091707 13 H 2.182765 3.404691 3.952706 3.449654 2.141738 14 H 4.817634 4.592238 3.466934 2.152709 2.714779 15 O 5.447628 4.715472 3.314190 2.962195 4.061756 16 S 5.724820 4.700411 3.318572 3.516088 4.856290 17 O 6.239698 5.154228 3.807922 3.978474 5.410989 18 H 4.795948 4.087067 2.764762 2.171531 3.454083 19 H 4.113198 2.949009 2.123221 3.222180 4.316934 6 7 8 9 10 6 C 0.000000 7 H 4.968081 0.000000 8 H 2.180208 5.042568 0.000000 9 H 3.443578 2.810416 2.496010 0.000000 10 C 4.234418 1.077197 4.596392 2.679913 0.000000 11 C 3.659668 3.639668 5.220065 4.556067 3.007899 12 H 2.144107 5.489104 4.311569 5.002033 4.642916 13 H 1.088219 6.045579 2.472799 4.315524 5.307018 14 H 4.043132 4.715884 5.874118 5.531370 4.061538 15 O 5.164046 3.701600 6.510084 5.354878 2.953825 16 S 5.788695 2.802207 6.733824 5.070786 2.400000 17 O 6.361034 2.861989 7.236152 5.446451 2.923517 18 H 4.556561 3.228117 5.854435 4.766778 2.860325 19 H 4.678336 1.761195 4.921479 3.017136 1.079609 11 12 13 14 15 11 C 0.000000 12 H 2.679862 0.000000 13 H 4.565997 2.509242 0.000000 14 H 1.087559 2.488659 4.774520 0.000000 15 O 2.406635 4.263052 6.077044 2.812039 0.000000 16 S 3.063105 5.294199 6.806476 3.763062 1.460560 17 O 3.260688 5.851087 7.408200 3.948572 2.523026 18 H 1.092387 3.764314 5.522191 1.821086 2.356608 19 H 3.767063 5.143948 5.692429 4.742031 3.090527 16 17 18 19 16 S 0.000000 17 O 1.446476 0.000000 18 H 2.549135 2.331828 0.000000 19 H 2.522918 3.406270 3.700562 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 3.192033 -0.794546 -0.055155 2 6 0 2.010729 -1.448230 0.117373 3 6 0 0.741115 -0.745331 0.109569 4 6 0 0.835788 0.709893 0.262737 5 6 0 2.093111 1.363181 -0.082447 6 6 0 3.232420 0.639562 -0.219586 7 1 0 -0.781665 -2.157803 0.642796 8 1 0 4.138924 -1.339384 -0.095773 9 1 0 1.969325 -2.535187 0.209123 10 6 0 -0.456459 -1.435256 -0.086945 11 6 0 -0.196320 1.431667 0.785143 12 1 0 2.083824 2.449782 -0.187505 13 1 0 4.187610 1.107497 -0.449522 14 1 0 -0.198032 2.519073 0.803330 15 8 0 -1.872650 1.028157 -0.893841 16 16 0 -2.491026 -0.205013 -0.414115 17 8 0 -2.946472 -0.311900 0.954621 18 1 0 -1.044691 0.989176 1.312188 19 1 0 -0.660415 -1.808654 -1.079181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3062820 0.5936727 0.5169091 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 332.9384694957 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.016165 0.000004 -0.007615 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.609992099066E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 1.0018 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 -0.000173610 0.000397894 0.000206727 2 6 0.000249057 -0.000052151 0.000748314 3 6 -0.000135353 0.000742412 -0.000853481 4 6 0.002347344 -0.001167221 -0.001100928 5 6 0.001080878 0.000059832 0.000255129 6 6 -0.000344489 -0.000643207 -0.000091358 7 1 0.000433981 0.000510757 0.000259500 8 1 -0.000022622 0.000063011 -0.000155433 9 1 0.000038953 0.000073265 -0.000032287 10 6 0.014771031 0.011043815 0.005223384 11 6 0.000546963 0.000914294 0.003460440 12 1 0.000016345 -0.000040531 -0.000014508 13 1 0.000008390 -0.000014643 0.000009415 14 1 -0.000221442 0.000016132 0.000178048 15 8 -0.003662811 0.002995161 -0.003063720 16 16 -0.015677147 -0.014056663 -0.002957109 17 8 0.001316588 0.000834850 -0.001784630 18 1 -0.000076661 -0.000987634 0.000013347 19 1 -0.000495393 -0.000689375 -0.000300850 ------------------------------------------------------------------- Cartesian Forces: Max 0.015677147 RMS 0.003939196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018469841 RMS 0.002003106 Search for a saddle point. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04798 0.00154 0.00576 0.01022 0.01166 Eigenvalues --- 0.01427 0.01628 0.01772 0.01889 0.02316 Eigenvalues --- 0.02577 0.02812 0.02928 0.03026 0.03662 Eigenvalues --- 0.04361 0.04972 0.05187 0.05736 0.07117 Eigenvalues --- 0.08017 0.08938 0.09539 0.10161 0.10914 Eigenvalues --- 0.10935 0.11079 0.12077 0.15054 0.15275 Eigenvalues --- 0.16069 0.23641 0.23927 0.25318 0.25633 Eigenvalues --- 0.26334 0.26404 0.27505 0.28079 0.31769 Eigenvalues --- 0.36120 0.40404 0.46273 0.48000 0.51264 Eigenvalues --- 0.52683 0.54116 0.60347 0.716501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 D18 1 0.42063 0.40947 0.38018 0.36901 0.20004 A22 A24 D14 D21 D16 1 -0.19139 0.19132 -0.16868 0.15959 -0.12977 RFO step: Lambda0=1.019127605D-05 Lambda=-3.97797806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04310245 RMS(Int)= 0.00190130 Iteration 2 RMS(Cart)= 0.00185890 RMS(Int)= 0.00047211 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00047210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047210 Iteration 1 RMS(Cart)= 0.00004359 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57207 0.00013 0.00000 -0.00104 -0.00097 2.57111 R2 2.72889 -0.00047 0.00000 0.00022 0.00036 2.72926 R3 2.06586 -0.00001 0.00000 -0.00016 -0.00016 2.06571 R4 2.74241 -0.00020 0.00000 0.00215 0.00208 2.74449 R5 2.06284 -0.00006 0.00000 -0.00028 -0.00028 2.06256 R6 2.77095 -0.00119 0.00000 -0.00127 -0.00114 2.76981 R7 2.63805 -0.00004 0.00000 -0.00402 -0.00372 2.63432 R8 2.75589 -0.00066 0.00000 0.00156 0.00149 2.75738 R9 2.57663 -0.00231 0.00000 -0.00403 -0.00387 2.57276 R10 2.56367 0.00042 0.00000 -0.00035 -0.00028 2.56338 R11 2.06303 -0.00004 0.00000 -0.00022 -0.00022 2.06281 R12 2.05644 -0.00001 0.00000 -0.00008 -0.00008 2.05636 R13 2.03561 -0.00032 0.00000 0.00063 0.00063 2.03623 R14 4.53534 -0.01847 0.00000 0.00000 0.00000 4.53534 R15 2.04017 -0.00006 0.00000 -0.00003 -0.00003 2.04013 R16 2.05519 0.00005 0.00000 -0.00144 -0.00144 2.05375 R17 4.54788 -0.00472 0.00000 0.00000 0.00000 4.54788 R18 2.06431 0.00022 0.00000 0.00087 0.00087 2.06518 R19 2.76006 0.00243 0.00000 0.00197 0.00183 2.76189 R20 2.73344 0.00217 0.00000 0.00013 0.00013 2.73358 A1 2.11258 -0.00015 0.00000 -0.00079 -0.00074 2.11184 A2 2.11426 0.00011 0.00000 0.00094 0.00091 2.11517 A3 2.05612 0.00004 0.00000 -0.00015 -0.00018 2.05594 A4 2.12469 -0.00004 0.00000 -0.00007 -0.00024 2.12445 A5 2.11975 0.00006 0.00000 0.00067 0.00075 2.12050 A6 2.03706 -0.00002 0.00000 -0.00064 -0.00056 2.03651 A7 2.00825 0.00011 0.00000 -0.00012 -0.00005 2.00820 A8 2.10818 -0.00028 0.00000 -0.00374 -0.00319 2.10500 A9 2.16587 0.00016 0.00000 0.00364 0.00300 2.16887 A10 2.06634 0.00018 0.00000 -0.00330 -0.00325 2.06309 A11 2.11355 -0.00001 0.00000 0.00944 0.00893 2.12248 A12 2.10153 -0.00016 0.00000 -0.00642 -0.00596 2.09557 A13 2.10485 -0.00003 0.00000 0.00105 0.00089 2.10574 A14 2.05027 0.00000 0.00000 -0.00076 -0.00068 2.04959 A15 2.12741 0.00003 0.00000 -0.00033 -0.00025 2.12716 A16 2.08830 -0.00013 0.00000 -0.00043 -0.00038 2.08793 A17 2.06649 0.00006 0.00000 -0.00009 -0.00012 2.06637 A18 2.12839 0.00008 0.00000 0.00053 0.00050 2.12889 A19 2.08878 0.00014 0.00000 0.00276 0.00297 2.09175 A20 2.08644 0.00111 0.00000 0.02087 0.01980 2.10624 A21 2.05147 -0.00040 0.00000 0.00073 0.00090 2.05237 A22 1.75204 -0.00085 0.00000 -0.01536 -0.01486 1.73718 A23 1.91091 -0.00009 0.00000 -0.00483 -0.00496 1.90595 A24 1.46244 0.00007 0.00000 -0.00820 -0.00799 1.45445 A25 2.13753 0.00102 0.00000 0.00532 0.00546 2.14299 A26 1.74285 -0.00215 0.00000 0.02555 0.02430 1.76715 A27 2.16313 -0.00158 0.00000 -0.01346 -0.01353 2.14960 A28 1.74997 0.00115 0.00000 0.00457 0.00523 1.75519 A29 1.97765 0.00061 0.00000 0.00918 0.00908 1.98673 A30 1.29504 0.00043 0.00000 -0.04591 -0.04582 1.24923 A31 1.77963 0.00007 0.00000 0.06323 0.06078 1.84041 A32 1.68973 0.00082 0.00000 0.01777 0.01538 1.70511 A33 1.67101 0.00125 0.00000 0.00879 0.00841 1.67942 A34 2.10192 -0.00071 0.00000 0.00827 0.00848 2.11040 D1 0.02841 -0.00015 0.00000 -0.00252 -0.00255 0.02587 D2 3.10566 -0.00016 0.00000 -0.00335 -0.00343 3.10223 D3 -3.08953 -0.00011 0.00000 -0.00225 -0.00223 -3.09175 D4 -0.01228 -0.00012 0.00000 -0.00308 -0.00311 -0.01539 D5 0.10333 0.00008 0.00000 0.00408 0.00412 0.10745 D6 -3.04082 0.00005 0.00000 0.00399 0.00402 -3.03680 D7 -3.06115 0.00004 0.00000 0.00383 0.00383 -3.05732 D8 0.07788 0.00002 0.00000 0.00374 0.00373 0.08161 D9 -0.27107 -0.00004 0.00000 -0.00555 -0.00560 -0.27668 D10 2.82726 -0.00036 0.00000 -0.01094 -0.01108 2.81618 D11 2.93197 -0.00003 0.00000 -0.00479 -0.00480 2.92716 D12 -0.25288 -0.00035 0.00000 -0.01019 -0.01028 -0.26316 D13 0.38858 0.00025 0.00000 0.01107 0.01123 0.39980 D14 -2.68959 0.00011 0.00000 0.01632 0.01639 -2.67320 D15 -2.70814 0.00060 0.00000 0.01688 0.01711 -2.69103 D16 0.49688 0.00046 0.00000 0.02213 0.02227 0.51915 D17 1.13086 0.00039 0.00000 -0.00110 -0.00084 1.13001 D18 -2.98535 0.00040 0.00000 0.00011 0.00032 -2.98503 D19 -1.25856 0.00092 0.00000 0.00276 0.00273 -1.25583 D20 -2.05805 0.00003 0.00000 -0.00712 -0.00695 -2.06500 D21 0.10892 0.00004 0.00000 -0.00592 -0.00578 0.10314 D22 1.83571 0.00056 0.00000 -0.00326 -0.00338 1.83234 D23 -0.27990 -0.00027 0.00000 -0.01012 -0.01023 -0.29013 D24 2.89992 -0.00014 0.00000 -0.00893 -0.00899 2.89092 D25 2.79872 -0.00012 0.00000 -0.01474 -0.01475 2.78397 D26 -0.30465 0.00001 0.00000 -0.01355 -0.01351 -0.31816 D27 -3.01505 0.00049 0.00000 -0.00866 -0.00836 -3.02341 D28 -1.11326 0.00076 0.00000 0.01791 0.01873 -1.09453 D29 0.23965 -0.00017 0.00000 -0.02120 -0.02120 0.21846 D30 0.19124 0.00033 0.00000 -0.00343 -0.00321 0.18803 D31 2.09303 0.00060 0.00000 0.02314 0.02388 2.11691 D32 -2.83724 -0.00033 0.00000 -0.01597 -0.01605 -2.85329 D33 0.02734 0.00006 0.00000 0.00248 0.00251 0.02986 D34 -3.11159 0.00009 0.00000 0.00258 0.00261 -3.10898 D35 3.12899 -0.00007 0.00000 0.00123 0.00121 3.13020 D36 -0.00995 -0.00005 0.00000 0.00132 0.00131 -0.00863 D37 0.40850 -0.00039 0.00000 -0.08047 -0.08029 0.32821 D38 -1.71465 -0.00008 0.00000 -0.09413 -0.09396 -1.80861 D39 2.73044 -0.00014 0.00000 -0.07489 -0.07486 2.65558 D40 0.60729 0.00018 0.00000 -0.08856 -0.08853 0.51876 D41 -1.65494 -0.00018 0.00000 -0.08029 -0.08019 -1.73513 D42 2.50509 0.00014 0.00000 -0.09396 -0.09386 2.41123 D43 1.53332 -0.00136 0.00000 -0.10251 -0.10298 1.43034 D44 -2.55386 -0.00062 0.00000 -0.08631 -0.08630 -2.64016 D45 -0.60761 -0.00021 0.00000 -0.08162 -0.08159 -0.68920 D46 -0.87285 -0.00086 0.00000 0.08200 0.08391 -0.78893 D47 0.88612 0.00096 0.00000 0.10536 0.10573 0.99185 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.247690 0.001800 NO RMS Displacement 0.042907 0.001200 NO Predicted change in Energy=-2.131910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972704 -0.925429 -0.136054 2 6 0 -1.736333 -1.457005 -0.335968 3 6 0 -0.530523 -0.659794 -0.195541 4 6 0 -0.742303 0.790533 -0.189535 5 6 0 -2.059222 1.293656 0.186875 6 6 0 -3.137451 0.470611 0.195336 7 1 0 1.120810 -1.884783 -0.805523 8 1 0 -3.871784 -1.544010 -0.198782 9 1 0 -1.599924 -2.518353 -0.550959 10 6 0 0.709153 -1.272737 -0.020025 11 6 0 0.226734 1.654865 -0.598716 12 1 0 -2.143443 2.356495 0.421069 13 1 0 -4.134369 0.829419 0.443417 14 1 0 0.132165 2.733272 -0.502701 15 8 0 1.957482 1.218218 1.015514 16 16 0 2.650589 0.026443 0.530393 17 8 0 3.239770 -0.004742 -0.790361 18 1 0 1.125136 1.336245 -1.133197 19 1 0 0.905835 -1.739128 0.933556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360571 0.000000 3 C 2.457305 1.452323 0.000000 4 C 2.814618 2.461903 1.465721 0.000000 5 C 2.421377 2.818467 2.509806 1.459141 0.000000 6 C 1.444261 2.441540 2.868218 2.446877 1.356485 7 H 4.257394 2.926900 2.144662 3.317823 4.604338 8 H 1.093125 2.141621 3.456280 3.904334 3.389168 9 H 2.143380 1.091461 2.173518 3.437276 3.909829 10 C 3.700021 2.472686 1.394024 2.528348 3.780619 11 C 4.136227 3.688685 2.468528 1.361444 2.444017 12 H 3.430610 3.909172 3.475590 2.188211 1.091590 13 H 2.182829 3.403785 3.951421 3.450834 2.141861 14 H 4.812560 4.591024 3.470792 2.153370 2.711123 15 O 5.498005 4.756846 3.344212 2.987289 4.101980 16 S 5.742093 4.711293 3.334273 3.551598 4.889391 17 O 6.314318 5.203570 3.872727 4.104919 5.542576 18 H 4.785578 4.077478 2.757640 2.162320 3.447396 19 H 4.104782 2.944883 2.122015 3.221316 4.306608 6 7 8 9 10 6 C 0.000000 7 H 4.968137 0.000000 8 H 2.180200 5.040858 0.000000 9 H 3.443087 2.805104 2.496942 0.000000 10 C 4.228712 1.077529 4.592442 2.676805 0.000000 11 C 3.653862 3.656672 5.214459 4.555733 3.022989 12 H 2.143727 5.490749 4.311069 5.000440 4.637154 13 H 1.088179 6.045134 2.472758 4.315063 5.300335 14 H 4.036989 4.732394 5.866780 5.530102 4.076028 15 O 5.214398 3.693888 6.563898 5.391747 2.972461 16 S 5.814718 2.788849 6.748286 5.070717 2.400000 17 O 6.470433 2.832803 7.300240 5.458772 2.933471 18 H 4.547963 3.237656 5.842791 4.756352 2.866877 19 H 4.666484 1.758359 4.913848 3.014930 1.079593 11 12 13 14 15 11 C 0.000000 12 H 2.673946 0.000000 13 H 4.559235 2.509233 0.000000 14 H 1.086796 2.484694 4.766877 0.000000 15 O 2.406634 4.297281 6.130996 2.816407 0.000000 16 S 3.130769 5.331401 6.832861 3.838836 1.461529 17 O 3.445201 6.001832 7.523029 4.151708 2.530035 18 H 1.092847 3.760354 5.514071 1.826253 2.307312 19 H 3.785264 5.131751 5.678145 4.760647 3.139836 16 17 18 19 16 S 0.000000 17 O 1.446547 0.000000 18 H 2.609621 2.527343 0.000000 19 H 2.514746 3.380420 3.711803 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 3.195448 -0.826462 -0.055646 2 6 0 2.004164 -1.459078 0.122653 3 6 0 0.745605 -0.734401 0.112097 4 6 0 0.864557 0.718654 0.263155 5 6 0 2.130986 1.348013 -0.096228 6 6 0 3.258071 0.605581 -0.232338 7 1 0 -0.799274 -2.127937 0.632655 8 1 0 4.133732 -1.386114 -0.092191 9 1 0 1.943966 -2.544464 0.220649 10 6 0 -0.458666 -1.406394 -0.091520 11 6 0 -0.140408 1.465068 0.798357 12 1 0 2.138289 2.433481 -0.211444 13 1 0 4.219627 1.056059 -0.470275 14 1 0 -0.118309 2.551386 0.821789 15 8 0 -1.902473 1.093893 -0.798279 16 16 0 -2.498852 -0.188255 -0.428828 17 8 0 -3.032160 -0.405015 0.898235 18 1 0 -0.994943 1.029407 1.322080 19 1 0 -0.662935 -1.776646 -1.084852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3081920 0.5851290 0.5070441 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 332.0104407994 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007365 0.000077 0.003017 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608628993661E-01 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0018 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 -0.000205832 0.000134062 0.000128810 2 6 0.000121446 0.000164796 0.000671609 3 6 -0.000110702 0.000051169 -0.000343605 4 6 -0.000018215 -0.000697632 -0.000344868 5 6 0.000240877 -0.000016433 0.000244129 6 6 -0.000118247 -0.000195364 -0.000041391 7 1 0.000434452 0.000523044 0.000122068 8 1 -0.000039676 0.000005325 -0.000114626 9 1 0.000049907 0.000015051 -0.000095557 10 6 0.015080578 0.010414866 0.004657666 11 6 0.003990427 -0.000598285 0.002657405 12 1 -0.000003302 0.000036685 -0.000022182 13 1 -0.000001625 0.000004829 0.000053063 14 1 -0.000015404 0.000011989 0.000062883 15 8 -0.003791991 0.001294205 -0.003587178 16 16 -0.015014986 -0.010751670 -0.004495704 17 8 -0.000114713 0.000437230 0.000041443 18 1 0.000062696 -0.000106153 0.000541926 19 1 -0.000545690 -0.000727713 -0.000135891 ------------------------------------------------------------------- Cartesian Forces: Max 0.015080578 RMS 0.003686072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017868135 RMS 0.001908873 Search for a saddle point. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04857 0.00255 0.00400 0.01011 0.01125 Eigenvalues --- 0.01169 0.01647 0.01783 0.01885 0.02315 Eigenvalues --- 0.02558 0.02743 0.02820 0.03010 0.03831 Eigenvalues --- 0.04382 0.04959 0.05169 0.05855 0.07015 Eigenvalues --- 0.07939 0.08877 0.09467 0.10128 0.10913 Eigenvalues --- 0.10932 0.11077 0.12038 0.15027 0.15246 Eigenvalues --- 0.16039 0.23646 0.23921 0.25321 0.25642 Eigenvalues --- 0.26332 0.26401 0.27498 0.28079 0.31802 Eigenvalues --- 0.36219 0.40365 0.46312 0.48002 0.51278 Eigenvalues --- 0.52668 0.54179 0.60393 0.717161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D17 D19 D20 D22 A24 1 0.43368 0.43006 0.37348 0.36985 0.20558 A22 D18 D14 D21 D41 1 -0.20291 0.20241 -0.15242 0.14221 -0.12762 RFO step: Lambda0=2.187381123D-05 Lambda=-7.40163729D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01473611 RMS(Int)= 0.00009332 Iteration 2 RMS(Cart)= 0.00011873 RMS(Int)= 0.00003385 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003385 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57111 0.00026 0.00000 0.00039 0.00041 2.57151 R2 2.72926 -0.00008 0.00000 0.00071 0.00073 2.72999 R3 2.06571 0.00004 0.00000 0.00000 0.00000 2.06570 R4 2.74449 -0.00012 0.00000 0.00017 0.00016 2.74465 R5 2.06256 0.00001 0.00000 -0.00008 -0.00008 2.06248 R6 2.76981 -0.00081 0.00000 0.00076 0.00074 2.77055 R7 2.63432 0.00027 0.00000 -0.00157 -0.00156 2.63277 R8 2.75738 -0.00009 0.00000 0.00035 0.00033 2.75771 R9 2.57276 -0.00025 0.00000 -0.00091 -0.00091 2.57185 R10 2.56338 0.00015 0.00000 0.00046 0.00047 2.56386 R11 2.06281 0.00003 0.00000 -0.00001 -0.00001 2.06280 R12 2.05636 0.00002 0.00000 -0.00010 -0.00010 2.05626 R13 2.03623 -0.00022 0.00000 0.00008 0.00008 2.03631 R14 4.53534 -0.01787 0.00000 0.00000 0.00000 4.53534 R15 2.04013 0.00009 0.00000 0.00011 0.00011 2.04025 R16 2.05375 0.00002 0.00000 -0.00051 -0.00051 2.05323 R17 4.54788 -0.00583 0.00000 0.00000 0.00000 4.54788 R18 2.06518 -0.00018 0.00000 -0.00045 -0.00045 2.06473 R19 2.76189 0.00027 0.00000 0.00201 0.00202 2.76391 R20 2.73358 -0.00009 0.00000 0.00154 0.00154 2.73512 A1 2.11184 -0.00007 0.00000 -0.00030 -0.00031 2.11153 A2 2.11517 0.00004 0.00000 0.00017 0.00017 2.11534 A3 2.05594 0.00004 0.00000 0.00014 0.00014 2.05608 A4 2.12445 0.00006 0.00000 -0.00083 -0.00087 2.12358 A5 2.12050 0.00003 0.00000 0.00080 0.00082 2.12131 A6 2.03651 -0.00008 0.00000 0.00001 0.00003 2.03654 A7 2.00820 -0.00011 0.00000 -0.00177 -0.00180 2.00640 A8 2.10500 0.00029 0.00000 0.00274 0.00281 2.10781 A9 2.16887 -0.00018 0.00000 -0.00120 -0.00125 2.16762 A10 2.06309 0.00035 0.00000 -0.00180 -0.00181 2.06128 A11 2.12248 -0.00104 0.00000 -0.00035 -0.00043 2.12205 A12 2.09557 0.00070 0.00000 0.00226 0.00235 2.09793 A13 2.10574 -0.00013 0.00000 -0.00087 -0.00092 2.10482 A14 2.04959 0.00006 0.00000 -0.00003 -0.00001 2.04958 A15 2.12716 0.00007 0.00000 0.00091 0.00094 2.12810 A16 2.08793 -0.00011 0.00000 -0.00033 -0.00034 2.08759 A17 2.06637 0.00007 0.00000 0.00012 0.00012 2.06649 A18 2.12889 0.00005 0.00000 0.00021 0.00021 2.12910 A19 2.09175 0.00000 0.00000 0.00209 0.00206 2.09381 A20 2.10624 0.00101 0.00000 -0.00623 -0.00632 2.09993 A21 2.05237 -0.00030 0.00000 0.00177 0.00181 2.05418 A22 1.73718 -0.00079 0.00000 -0.00536 -0.00532 1.73186 A23 1.90595 -0.00003 0.00000 -0.00419 -0.00418 1.90176 A24 1.45445 0.00015 0.00000 0.01358 0.01359 1.46804 A25 2.14299 0.00040 0.00000 -0.00079 -0.00078 2.14221 A26 1.76715 -0.00139 0.00000 -0.01259 -0.01265 1.75450 A27 2.14960 -0.00042 0.00000 -0.00086 -0.00089 2.14871 A28 1.75519 0.00072 0.00000 0.00068 0.00070 1.75590 A29 1.98673 0.00008 0.00000 0.00233 0.00232 1.98905 A30 1.24923 0.00006 0.00000 0.00669 0.00669 1.25591 A31 1.84041 -0.00079 0.00000 -0.01176 -0.01188 1.82853 A32 1.70511 0.00152 0.00000 -0.00227 -0.00240 1.70271 A33 1.67942 0.00024 0.00000 0.00022 0.00023 1.67965 A34 2.11040 -0.00060 0.00000 -0.00540 -0.00537 2.10504 D1 0.02587 -0.00003 0.00000 0.00050 0.00050 0.02637 D2 3.10223 0.00001 0.00000 0.00003 0.00002 3.10225 D3 -3.09175 -0.00007 0.00000 0.00010 0.00010 -3.09165 D4 -0.01539 -0.00003 0.00000 -0.00037 -0.00037 -0.01576 D5 0.10745 0.00003 0.00000 0.00635 0.00635 0.11380 D6 -3.03680 0.00000 0.00000 0.00719 0.00719 -3.02961 D7 -3.05732 0.00007 0.00000 0.00673 0.00673 -3.05059 D8 0.08161 0.00004 0.00000 0.00757 0.00757 0.08919 D9 -0.27668 -0.00002 0.00000 -0.01233 -0.01234 -0.28901 D10 2.81618 -0.00008 0.00000 -0.01724 -0.01725 2.79893 D11 2.92716 -0.00006 0.00000 -0.01192 -0.01192 2.91525 D12 -0.26316 -0.00013 0.00000 -0.01682 -0.01683 -0.27999 D13 0.39980 0.00012 0.00000 0.01772 0.01774 0.41754 D14 -2.67320 -0.00004 0.00000 0.01573 0.01575 -2.65745 D15 -2.69103 0.00017 0.00000 0.02270 0.02272 -2.66832 D16 0.51915 0.00001 0.00000 0.02071 0.02072 0.53987 D17 1.13001 0.00034 0.00000 0.00067 0.00071 1.13072 D18 -2.98503 0.00019 0.00000 -0.01241 -0.01237 -2.99740 D19 -1.25583 0.00081 0.00000 0.00284 0.00285 -1.25299 D20 -2.06500 0.00027 0.00000 -0.00471 -0.00468 -2.06968 D21 0.10314 0.00012 0.00000 -0.01779 -0.01775 0.08539 D22 1.83234 0.00074 0.00000 -0.00254 -0.00254 1.82980 D23 -0.29013 -0.00011 0.00000 -0.01193 -0.01194 -0.30207 D24 2.89092 -0.00007 0.00000 -0.01226 -0.01226 2.87866 D25 2.78397 -0.00002 0.00000 -0.01007 -0.01009 2.77388 D26 -0.31816 0.00001 0.00000 -0.01040 -0.01041 -0.32858 D27 -3.02341 0.00037 0.00000 -0.00837 -0.00836 -3.03178 D28 -1.09453 0.00041 0.00000 -0.01745 -0.01739 -1.11192 D29 0.21846 -0.00040 0.00000 -0.01733 -0.01733 0.20113 D30 0.18803 0.00022 0.00000 -0.01024 -0.01023 0.17779 D31 2.11691 0.00026 0.00000 -0.01933 -0.01926 2.09765 D32 -2.85329 -0.00055 0.00000 -0.01920 -0.01920 -2.87249 D33 0.02986 -0.00003 0.00000 -0.00031 -0.00031 0.02955 D34 -3.10898 0.00000 0.00000 -0.00118 -0.00118 -3.11016 D35 3.13020 -0.00007 0.00000 0.00002 0.00001 3.13021 D36 -0.00863 -0.00004 0.00000 -0.00086 -0.00086 -0.00949 D37 0.32821 -0.00009 0.00000 0.02493 0.02493 0.35314 D38 -1.80861 0.00015 0.00000 0.03094 0.03093 -1.77768 D39 2.65558 -0.00006 0.00000 0.01773 0.01778 2.67336 D40 0.51876 0.00018 0.00000 0.02374 0.02378 0.54254 D41 -1.73513 -0.00002 0.00000 0.01571 0.01573 -1.71940 D42 2.41123 0.00022 0.00000 0.02172 0.02173 2.43296 D43 1.43034 -0.00034 0.00000 0.02201 0.02192 1.45226 D44 -2.64016 -0.00016 0.00000 0.01661 0.01659 -2.62358 D45 -0.68920 -0.00027 0.00000 0.01933 0.01930 -0.66989 D46 -0.78893 -0.00103 0.00000 -0.02010 -0.02005 -0.80898 D47 0.99185 0.00007 0.00000 -0.02272 -0.02272 0.96913 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.052438 0.001800 NO RMS Displacement 0.014782 0.001200 NO Predicted change in Energy=-2.670735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971118 -0.922579 -0.141792 2 6 0 -1.736324 -1.456296 -0.347140 3 6 0 -0.528491 -0.663574 -0.198100 4 6 0 -0.737528 0.787550 -0.193694 5 6 0 -2.050490 1.291743 0.195571 6 6 0 -3.130851 0.471083 0.203464 7 1 0 1.128231 -1.893086 -0.785881 8 1 0 -3.872360 -1.537328 -0.210827 9 1 0 -1.602549 -2.515744 -0.572674 10 6 0 0.707799 -1.277150 -0.008052 11 6 0 0.229637 1.648321 -0.613084 12 1 0 -2.129608 2.352712 0.439793 13 1 0 -4.125189 0.829595 0.461891 14 1 0 0.134357 2.727113 -0.525539 15 8 0 1.939679 1.220288 1.025339 16 16 0 2.642521 0.037032 0.530257 17 8 0 3.216737 0.023007 -0.798253 18 1 0 1.129824 1.323660 -1.140391 19 1 0 0.895340 -1.742570 0.947909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360786 0.000000 3 C 2.456966 1.452405 0.000000 4 C 2.813567 2.460891 1.466110 0.000000 5 C 2.421692 2.818679 2.508929 1.459317 0.000000 6 C 1.444649 2.441856 2.867225 2.446606 1.356734 7 H 4.261619 2.930692 2.145207 3.319270 4.605502 8 H 1.093123 2.141914 3.456163 3.902886 3.389397 9 H 2.144019 1.091417 2.173577 3.435643 3.909963 10 C 3.698383 2.474027 1.393200 2.527137 3.774762 11 C 4.132369 3.684342 2.468163 1.360964 2.445413 12 H 3.431313 3.909281 3.473970 2.188361 1.091585 13 H 2.183215 3.403896 3.949858 3.450769 2.142168 14 H 4.807441 4.586086 3.470352 2.152257 2.711796 15 O 5.483612 4.749821 3.337305 2.973339 4.076159 16 S 5.734583 4.708942 3.328163 3.537246 4.869359 17 O 6.294015 5.188897 3.854648 4.072619 5.508271 18 H 4.781267 4.070898 2.754455 2.161169 3.449668 19 H 4.099919 2.946992 2.122466 3.220407 4.295460 6 7 8 9 10 6 C 0.000000 7 H 4.970702 0.000000 8 H 2.180639 5.046103 0.000000 9 H 3.443724 2.808971 2.498054 0.000000 10 C 4.223304 1.077570 4.592022 2.681533 0.000000 11 C 3.653152 3.657717 5.209275 4.549503 3.025406 12 H 2.144497 5.490227 4.311948 5.000474 4.628968 13 H 1.088128 6.047177 2.473620 4.315708 5.293108 14 H 4.035183 4.733054 5.859887 5.523279 4.078082 15 O 5.191056 3.692162 6.550752 5.390637 2.970290 16 S 5.798881 2.783999 6.743255 5.074814 2.400000 17 O 6.441745 2.834329 7.282513 5.451757 2.934211 18 H 4.548207 3.236222 5.837052 4.746492 2.867840 19 H 4.654532 1.755825 4.910780 3.024801 1.079652 11 12 13 14 15 11 C 0.000000 12 H 2.677826 0.000000 13 H 4.559648 2.510521 0.000000 14 H 1.086524 2.489494 4.766479 0.000000 15 O 2.406634 4.264311 6.103502 2.816901 0.000000 16 S 3.118572 5.305071 6.814303 3.826503 1.462596 17 O 3.405686 5.961853 7.492825 4.109456 2.527815 18 H 1.092609 3.765611 5.516028 1.827205 2.314506 19 H 3.791833 5.116622 5.661975 4.767411 3.142477 16 17 18 19 16 S 0.000000 17 O 1.447363 0.000000 18 H 2.595135 2.482733 0.000000 19 H 2.528647 3.399298 3.717222 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 3.194119 -0.815410 -0.050341 2 6 0 2.007168 -1.455469 0.131898 3 6 0 0.743763 -0.739279 0.112892 4 6 0 0.854330 0.714446 0.267605 5 6 0 2.113895 1.351368 -0.103112 6 6 0 3.245869 0.615923 -0.239066 7 1 0 -0.801820 -2.141826 0.608823 8 1 0 4.136716 -1.368136 -0.080690 9 1 0 1.954052 -2.540310 0.239092 10 6 0 -0.454999 -1.414423 -0.106550 11 6 0 -0.151158 1.451750 0.813132 12 1 0 2.111677 2.435904 -0.226950 13 1 0 4.202782 1.071097 -0.486368 14 1 0 -0.132244 2.537600 0.846388 15 8 0 -1.892205 1.088526 -0.808198 16 16 0 -2.493616 -0.189752 -0.429387 17 8 0 -3.012397 -0.393055 0.906425 18 1 0 -1.005813 1.006807 1.328287 19 1 0 -0.648593 -1.782312 -1.102958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3041824 0.5882221 0.5102299 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 332.2735236902 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000062 -0.000995 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608420857593E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0018 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 0.000122903 0.000115139 -0.000003533 2 6 -0.000054915 0.000112732 0.000292316 3 6 -0.000580138 0.000295880 0.000323706 4 6 -0.000140523 -0.000538259 -0.000235280 5 6 -0.000209712 -0.000201144 -0.000131577 6 6 0.000210330 -0.000041404 0.000012355 7 1 0.000159162 0.000299085 -0.000026911 8 1 0.000002886 0.000006992 -0.000022485 9 1 -0.000012126 0.000017927 0.000000849 10 6 0.015749014 0.010017189 0.004052487 11 6 0.003668588 -0.000712193 0.003391097 12 1 -0.000010599 0.000007725 -0.000066693 13 1 0.000010666 -0.000003602 0.000025551 14 1 0.000047053 0.000119033 -0.000050312 15 8 -0.002970169 0.000598058 -0.003594472 16 16 -0.015445008 -0.010403341 -0.004034352 17 8 -0.000201999 0.000309887 0.000174669 18 1 -0.000022946 0.000153997 -0.000122099 19 1 -0.000322468 -0.000153700 0.000014684 ------------------------------------------------------------------- Cartesian Forces: Max 0.015749014 RMS 0.003692247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018062008 RMS 0.001908165 Search for a saddle point. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04713 0.00165 0.00624 0.00910 0.01034 Eigenvalues --- 0.01177 0.01651 0.01801 0.01940 0.02314 Eigenvalues --- 0.02553 0.02690 0.02819 0.03014 0.03845 Eigenvalues --- 0.04378 0.04943 0.05162 0.05880 0.06947 Eigenvalues --- 0.07875 0.08818 0.09434 0.10111 0.10911 Eigenvalues --- 0.10926 0.11076 0.11983 0.15002 0.15226 Eigenvalues --- 0.16019 0.23646 0.23920 0.25320 0.25644 Eigenvalues --- 0.26330 0.26398 0.27491 0.28079 0.31800 Eigenvalues --- 0.36201 0.40413 0.46292 0.48033 0.51250 Eigenvalues --- 0.52647 0.54191 0.60410 0.717041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 A24 1 0.44816 0.44523 0.37030 0.36736 0.22743 A22 D18 D14 D41 D39 1 -0.21829 0.19126 -0.13807 -0.13027 -0.11813 RFO step: Lambda0=4.942620141D-06 Lambda=-2.21265967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00970110 RMS(Int)= 0.00009319 Iteration 2 RMS(Cart)= 0.00009703 RMS(Int)= 0.00001517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001517 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57151 -0.00009 0.00000 -0.00035 -0.00035 2.57117 R2 2.72999 -0.00009 0.00000 -0.00058 -0.00058 2.72941 R3 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R4 2.74465 -0.00014 0.00000 -0.00038 -0.00038 2.74427 R5 2.06248 -0.00002 0.00000 0.00002 0.00002 2.06250 R6 2.77055 -0.00071 0.00000 -0.00104 -0.00104 2.76950 R7 2.63277 0.00072 0.00000 0.00220 0.00221 2.63498 R8 2.75771 -0.00011 0.00000 0.00017 0.00017 2.75788 R9 2.57185 -0.00024 0.00000 0.00146 0.00147 2.57331 R10 2.56386 -0.00023 0.00000 -0.00042 -0.00042 2.56344 R11 2.06280 -0.00001 0.00000 0.00008 0.00008 2.06287 R12 2.05626 0.00000 0.00000 0.00005 0.00005 2.05632 R13 2.03631 -0.00009 0.00000 -0.00066 -0.00066 2.03565 R14 4.53534 -0.01806 0.00000 0.00000 0.00000 4.53534 R15 2.04025 0.00002 0.00000 -0.00007 -0.00007 2.04018 R16 2.05323 0.00011 0.00000 0.00079 0.00079 2.05403 R17 4.54788 -0.00523 0.00000 0.00000 0.00000 4.54788 R18 2.06473 -0.00001 0.00000 0.00031 0.00031 2.06504 R19 2.76391 -0.00035 0.00000 -0.00031 -0.00031 2.76359 R20 2.73512 -0.00024 0.00000 0.00097 0.00097 2.73609 A1 2.11153 0.00004 0.00000 -0.00020 -0.00020 2.11133 A2 2.11534 -0.00002 0.00000 0.00007 0.00007 2.11541 A3 2.05608 -0.00002 0.00000 0.00013 0.00013 2.05621 A4 2.12358 -0.00007 0.00000 0.00022 0.00021 2.12379 A5 2.12131 0.00002 0.00000 -0.00025 -0.00025 2.12107 A6 2.03654 0.00005 0.00000 0.00007 0.00007 2.03661 A7 2.00640 -0.00006 0.00000 0.00099 0.00100 2.00740 A8 2.10781 0.00023 0.00000 -0.00175 -0.00172 2.10609 A9 2.16762 -0.00017 0.00000 0.00076 0.00073 2.16835 A10 2.06128 0.00030 0.00000 -0.00040 -0.00040 2.06088 A11 2.12205 -0.00106 0.00000 0.00311 0.00308 2.12513 A12 2.09793 0.00077 0.00000 -0.00253 -0.00250 2.09542 A13 2.10482 -0.00018 0.00000 0.00075 0.00074 2.10556 A14 2.04958 0.00009 0.00000 -0.00031 -0.00030 2.04927 A15 2.12810 0.00009 0.00000 -0.00045 -0.00045 2.12765 A16 2.08759 -0.00003 0.00000 -0.00002 -0.00002 2.08757 A17 2.06649 0.00002 0.00000 0.00004 0.00004 2.06653 A18 2.12910 0.00001 0.00000 -0.00001 -0.00002 2.12908 A19 2.09381 -0.00013 0.00000 -0.00025 -0.00025 2.09356 A20 2.09993 0.00099 0.00000 -0.00337 -0.00341 2.09651 A21 2.05418 -0.00027 0.00000 -0.00243 -0.00242 2.05176 A22 1.73186 -0.00050 0.00000 -0.00064 -0.00062 1.73124 A23 1.90176 0.00014 0.00000 0.00339 0.00339 1.90515 A24 1.46804 -0.00020 0.00000 0.00482 0.00483 1.47287 A25 2.14221 0.00047 0.00000 -0.00040 -0.00039 2.14182 A26 1.75450 -0.00143 0.00000 -0.00028 -0.00030 1.75420 A27 2.14871 -0.00033 0.00000 0.00210 0.00208 2.15079 A28 1.75590 0.00088 0.00000 0.00055 0.00057 1.75647 A29 1.98905 -0.00012 0.00000 -0.00231 -0.00232 1.98673 A30 1.25591 0.00028 0.00000 0.00714 0.00713 1.26304 A31 1.82853 -0.00064 0.00000 -0.00851 -0.00858 1.81995 A32 1.70271 0.00161 0.00000 -0.00193 -0.00202 1.70070 A33 1.67965 0.00009 0.00000 0.00097 0.00097 1.68062 A34 2.10504 -0.00054 0.00000 -0.00684 -0.00683 2.09821 D1 0.02637 0.00000 0.00000 -0.00047 -0.00046 0.02590 D2 3.10225 0.00000 0.00000 0.00016 0.00016 3.10241 D3 -3.09165 -0.00001 0.00000 -0.00062 -0.00062 -3.09227 D4 -0.01576 -0.00001 0.00000 0.00001 0.00001 -0.01576 D5 0.11380 0.00002 0.00000 -0.00051 -0.00051 0.11329 D6 -3.02961 -0.00001 0.00000 -0.00043 -0.00043 -3.03004 D7 -3.05059 0.00003 0.00000 -0.00036 -0.00036 -3.05095 D8 0.08919 0.00000 0.00000 -0.00029 -0.00029 0.08890 D9 -0.28901 -0.00001 0.00000 0.00248 0.00248 -0.28654 D10 2.79893 -0.00002 0.00000 0.00268 0.00268 2.80161 D11 2.91525 -0.00001 0.00000 0.00190 0.00190 2.91714 D12 -0.27999 -0.00001 0.00000 0.00210 0.00209 -0.27790 D13 0.41754 0.00007 0.00000 -0.00400 -0.00399 0.41355 D14 -2.65745 -0.00006 0.00000 -0.00702 -0.00702 -2.66447 D15 -2.66832 0.00006 0.00000 -0.00412 -0.00411 -2.67243 D16 0.53987 -0.00007 0.00000 -0.00714 -0.00714 0.53274 D17 1.13072 0.00009 0.00000 -0.00138 -0.00137 1.12935 D18 -2.99740 0.00024 0.00000 -0.00630 -0.00629 -3.00368 D19 -1.25299 0.00041 0.00000 -0.00373 -0.00373 -1.25672 D20 -2.06968 0.00009 0.00000 -0.00117 -0.00116 -2.07084 D21 0.08539 0.00024 0.00000 -0.00608 -0.00607 0.07932 D22 1.82980 0.00041 0.00000 -0.00352 -0.00352 1.82628 D23 -0.30207 -0.00003 0.00000 0.00332 0.00331 -0.29875 D24 2.87866 -0.00002 0.00000 0.00354 0.00354 2.88220 D25 2.77388 0.00003 0.00000 0.00652 0.00651 2.78039 D26 -0.32858 0.00004 0.00000 0.00674 0.00673 -0.32184 D27 -3.03178 0.00037 0.00000 0.00625 0.00625 -3.02552 D28 -1.11192 0.00061 0.00000 0.00656 0.00658 -1.10534 D29 0.20113 0.00005 0.00000 0.01495 0.01495 0.21608 D30 0.17779 0.00025 0.00000 0.00308 0.00308 0.18088 D31 2.09765 0.00049 0.00000 0.00339 0.00341 2.10106 D32 -2.87249 -0.00007 0.00000 0.01178 0.01178 -2.86071 D33 0.02955 -0.00006 0.00000 -0.00093 -0.00093 0.02862 D34 -3.11016 -0.00003 0.00000 -0.00101 -0.00101 -3.11116 D35 3.13021 -0.00007 0.00000 -0.00115 -0.00116 3.12905 D36 -0.00949 -0.00004 0.00000 -0.00123 -0.00124 -0.01073 D37 0.35314 -0.00020 0.00000 0.02142 0.02142 0.37456 D38 -1.77768 0.00000 0.00000 0.02866 0.02866 -1.74902 D39 2.67336 -0.00009 0.00000 0.01788 0.01788 2.69124 D40 0.54254 0.00010 0.00000 0.02512 0.02513 0.56767 D41 -1.71940 0.00005 0.00000 0.02201 0.02201 -1.69739 D42 2.43296 0.00024 0.00000 0.02925 0.02926 2.46222 D43 1.45226 -0.00044 0.00000 0.00951 0.00948 1.46174 D44 -2.62358 -0.00014 0.00000 0.00917 0.00916 -2.61442 D45 -0.66989 -0.00049 0.00000 0.00709 0.00708 -0.66282 D46 -0.80898 -0.00100 0.00000 -0.01607 -0.01603 -0.82501 D47 0.96913 -0.00001 0.00000 -0.01791 -0.01790 0.95123 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.046622 0.001800 NO RMS Displacement 0.009707 0.001200 NO Predicted change in Energy=-8.638375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970592 -0.922678 -0.142128 2 6 0 -1.735964 -1.457806 -0.343553 3 6 0 -0.527887 -0.665631 -0.195535 4 6 0 -0.734607 0.785273 -0.193258 5 6 0 -2.048641 1.291333 0.190254 6 6 0 -3.129673 0.471924 0.198325 7 1 0 1.126252 -1.900814 -0.780931 8 1 0 -3.872181 -1.536944 -0.210932 9 1 0 -1.602783 -2.518073 -0.565608 10 6 0 0.708039 -1.282272 -0.004461 11 6 0 0.234877 1.648075 -0.605579 12 1 0 -2.127882 2.353353 0.430009 13 1 0 -4.124224 0.832258 0.453494 14 1 0 0.139552 2.726832 -0.512608 15 8 0 1.939589 1.209610 1.035638 16 16 0 2.643686 0.036287 0.519632 17 8 0 3.195144 0.047678 -0.819064 18 1 0 1.133533 1.328579 -1.138956 19 1 0 0.893379 -1.743206 0.954059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360603 0.000000 3 C 2.456773 1.452205 0.000000 4 C 2.814132 2.461037 1.465558 0.000000 5 C 2.421222 2.817886 2.508233 1.459405 0.000000 6 C 1.444344 2.441293 2.866784 2.447012 1.356513 7 H 4.260158 2.929135 2.145820 3.320123 4.605752 8 H 1.093124 2.141792 3.455969 3.903508 3.389012 9 H 2.143717 1.091427 2.173453 3.435763 3.909181 10 C 3.698728 2.473650 1.394370 2.528164 3.776326 11 C 4.135044 3.687732 2.470462 1.361740 2.444395 12 H 3.430725 3.908571 3.473550 2.188276 1.091626 13 H 2.182987 3.403449 3.949500 3.451087 2.141983 14 H 4.809280 4.588827 3.472005 2.153089 2.709772 15 O 5.481210 4.746258 3.334780 2.973478 4.077663 16 S 5.733904 4.707307 3.326114 3.532995 4.868425 17 O 6.278227 5.177685 3.841688 4.047051 5.482945 18 H 4.785986 4.078065 2.761745 2.163208 3.448828 19 H 4.099410 2.945962 2.121964 3.218677 4.295033 6 7 8 9 10 6 C 0.000000 7 H 4.970083 0.000000 8 H 2.180449 5.043969 0.000000 9 H 3.443119 2.806244 2.497714 0.000000 10 C 4.224495 1.077220 4.591939 2.679924 0.000000 11 C 3.653737 3.663320 5.212295 4.553612 3.028557 12 H 2.144070 5.491238 4.311356 4.999777 4.631304 13 H 1.088156 6.046568 2.473481 4.315201 5.294500 14 H 4.034585 4.739271 5.862150 5.526986 4.080969 15 O 5.190635 3.692720 6.547837 5.385909 2.967827 16 S 5.798681 2.783242 6.742796 5.072968 2.400000 17 O 6.420154 2.842252 7.268283 5.446782 2.935649 18 H 4.549407 3.249187 5.842056 4.755301 2.878309 19 H 4.654340 1.757630 4.910224 3.023348 1.079617 11 12 13 14 15 11 C 0.000000 12 H 2.674414 0.000000 13 H 4.559491 2.509913 0.000000 14 H 1.086944 2.483802 4.764720 0.000000 15 O 2.406635 4.268402 6.103370 2.817652 0.000000 16 S 3.109071 5.305157 6.814878 3.817753 1.462430 17 O 3.371947 5.933880 7.470484 4.075344 2.523177 18 H 1.092772 3.761468 5.515999 1.826313 2.322227 19 H 3.790367 5.117073 5.662148 4.764516 3.133741 16 17 18 19 16 S 0.000000 17 O 1.447875 0.000000 18 H 2.588724 2.448117 0.000000 19 H 2.533555 3.413116 3.724815 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 3.194147 -0.810642 -0.046687 2 6 0 2.008134 -1.453213 0.131398 3 6 0 0.743421 -0.739802 0.110324 4 6 0 0.849215 0.713802 0.264284 5 6 0 2.109350 1.353302 -0.100357 6 6 0 3.243262 0.620733 -0.233456 7 1 0 -0.797597 -2.149003 0.604244 8 1 0 4.137985 -1.361361 -0.074925 9 1 0 1.957172 -2.538300 0.237238 10 6 0 -0.453438 -1.420261 -0.110524 11 6 0 -0.160860 1.453223 0.800325 12 1 0 2.105736 2.438132 -0.221920 13 1 0 4.199943 1.078415 -0.477122 14 1 0 -0.143921 2.539733 0.825932 15 8 0 -1.893420 1.074111 -0.826452 16 16 0 -2.494331 -0.196889 -0.423753 17 8 0 -2.993074 -0.372502 0.924118 18 1 0 -1.014008 1.012531 1.321938 19 1 0 -0.643437 -1.785666 -1.108498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3032715 0.5893803 0.5115476 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 332.3935695843 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002361 -0.000187 -0.000609 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608357516590E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0018 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 -0.000153241 0.000119717 0.000040457 2 6 0.000190074 0.000019853 0.000183530 3 6 0.000101991 -0.000001555 0.000039725 4 6 0.000147518 -0.000095562 -0.000059664 5 6 0.000139126 0.000037610 -0.000013764 6 6 -0.000080926 -0.000132174 0.000014791 7 1 0.000075378 0.000168175 -0.000023124 8 1 -0.000007323 -0.000003950 -0.000014867 9 1 0.000012588 -0.000003567 -0.000006021 10 6 0.015523873 0.010748957 0.004079523 11 6 0.003122235 -0.000901240 0.003010109 12 1 -0.000018740 0.000011659 -0.000027661 13 1 -0.000000760 0.000011366 -0.000003350 14 1 0.000000304 -0.000049482 0.000055254 15 8 -0.003316558 0.001100062 -0.003197236 16 16 -0.015592877 -0.010954403 -0.004179731 17 8 -0.000015869 0.000097710 -0.000003229 18 1 0.000044628 -0.000057289 0.000130067 19 1 -0.000171422 -0.000115887 -0.000024808 ------------------------------------------------------------------- Cartesian Forces: Max 0.015592877 RMS 0.003737323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018524067 RMS 0.001949686 Search for a saddle point. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04534 0.00131 0.00589 0.00866 0.01046 Eigenvalues --- 0.01175 0.01659 0.01804 0.01916 0.02313 Eigenvalues --- 0.02528 0.02639 0.02819 0.03013 0.03932 Eigenvalues --- 0.04448 0.04951 0.05175 0.05877 0.06875 Eigenvalues --- 0.07846 0.08721 0.09439 0.10099 0.10910 Eigenvalues --- 0.10924 0.11076 0.11973 0.15013 0.15228 Eigenvalues --- 0.16024 0.23648 0.23920 0.25318 0.25646 Eigenvalues --- 0.26330 0.26398 0.27491 0.28079 0.31806 Eigenvalues --- 0.36210 0.40405 0.46286 0.48026 0.51267 Eigenvalues --- 0.52650 0.54220 0.60427 0.717101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 A24 1 0.45846 0.44885 0.37199 0.36238 0.25015 A22 D18 D14 D41 A19 1 -0.22900 0.17362 -0.14365 -0.11144 0.10773 RFO step: Lambda0=1.698688820D-06 Lambda=-3.31741805D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159956 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57117 0.00024 0.00000 0.00031 0.00031 2.57148 R2 2.72941 0.00001 0.00000 -0.00016 -0.00016 2.72925 R3 2.06570 0.00001 0.00000 0.00002 0.00002 2.06572 R4 2.74427 -0.00010 0.00000 -0.00024 -0.00024 2.74403 R5 2.06250 0.00001 0.00000 0.00002 0.00002 2.06252 R6 2.76950 -0.00066 0.00000 -0.00007 -0.00007 2.76943 R7 2.63498 0.00015 0.00000 -0.00058 -0.00058 2.63440 R8 2.75788 -0.00012 0.00000 -0.00013 -0.00013 2.75774 R9 2.57331 -0.00089 0.00000 -0.00045 -0.00045 2.57286 R10 2.56344 0.00010 0.00000 0.00023 0.00023 2.56367 R11 2.06287 0.00001 0.00000 0.00000 0.00000 2.06287 R12 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R13 2.03565 -0.00005 0.00000 -0.00014 -0.00014 2.03551 R14 4.53534 -0.01852 0.00000 0.00000 0.00000 4.53534 R15 2.04018 0.00000 0.00000 0.00018 0.00018 2.04036 R16 2.05403 -0.00004 0.00000 -0.00022 -0.00022 2.05380 R17 4.54788 -0.00519 0.00000 0.00000 0.00000 4.54788 R18 2.06504 -0.00001 0.00000 0.00000 0.00000 2.06504 R19 2.76359 0.00029 0.00000 0.00050 0.00050 2.76409 R20 2.73609 0.00000 0.00000 0.00002 0.00002 2.73611 A1 2.11133 0.00001 0.00000 0.00004 0.00004 2.11137 A2 2.11541 0.00000 0.00000 -0.00018 -0.00018 2.11523 A3 2.05621 0.00000 0.00000 0.00015 0.00015 2.05636 A4 2.12379 -0.00004 0.00000 -0.00002 -0.00002 2.12377 A5 2.12107 0.00003 0.00000 -0.00008 -0.00008 2.12098 A6 2.03661 0.00001 0.00000 0.00009 0.00009 2.03670 A7 2.00740 -0.00010 0.00000 -0.00004 -0.00004 2.00736 A8 2.10609 0.00017 0.00000 0.00041 0.00041 2.10650 A9 2.16835 -0.00007 0.00000 -0.00034 -0.00034 2.16801 A10 2.06088 0.00042 0.00000 0.00034 0.00034 2.06122 A11 2.12513 -0.00122 0.00000 -0.00103 -0.00103 2.12410 A12 2.09542 0.00080 0.00000 0.00059 0.00059 2.09601 A13 2.10556 -0.00021 0.00000 -0.00007 -0.00007 2.10549 A14 2.04927 0.00012 0.00000 0.00021 0.00021 2.04949 A15 2.12765 0.00009 0.00000 -0.00014 -0.00014 2.12751 A16 2.08757 -0.00008 0.00000 0.00000 0.00000 2.08757 A17 2.06653 0.00005 0.00000 0.00018 0.00018 2.06671 A18 2.12908 0.00003 0.00000 -0.00017 -0.00017 2.12891 A19 2.09356 -0.00020 0.00000 -0.00009 -0.00009 2.09347 A20 2.09651 0.00117 0.00000 0.00097 0.00096 2.09748 A21 2.05176 -0.00022 0.00000 -0.00102 -0.00102 2.05074 A22 1.73124 -0.00050 0.00000 0.00169 0.00169 1.73293 A23 1.90515 0.00011 0.00000 0.00048 0.00048 1.90563 A24 1.47287 -0.00034 0.00000 -0.00214 -0.00214 1.47073 A25 2.14182 0.00041 0.00000 0.00005 0.00005 2.14187 A26 1.75420 -0.00140 0.00000 0.00184 0.00184 1.75604 A27 2.15079 -0.00041 0.00000 -0.00054 -0.00054 2.15025 A28 1.75647 0.00080 0.00000 -0.00120 -0.00119 1.75528 A29 1.98673 0.00003 0.00000 0.00076 0.00076 1.98748 A30 1.26304 0.00019 0.00000 -0.00392 -0.00392 1.25912 A31 1.81995 -0.00074 0.00000 0.00066 0.00066 1.82061 A32 1.70070 0.00147 0.00000 0.00174 0.00174 1.70244 A33 1.68062 0.00006 0.00000 -0.00045 -0.00045 1.68016 A34 2.09821 -0.00033 0.00000 -0.00107 -0.00107 2.09714 D1 0.02590 0.00000 0.00000 0.00110 0.00110 0.02700 D2 3.10241 0.00000 0.00000 0.00080 0.00080 3.10321 D3 -3.09227 -0.00002 0.00000 0.00083 0.00083 -3.09144 D4 -0.01576 -0.00002 0.00000 0.00052 0.00052 -0.01523 D5 0.11329 -0.00001 0.00000 -0.00042 -0.00042 0.11287 D6 -3.03004 -0.00004 0.00000 -0.00082 -0.00082 -3.03086 D7 -3.05095 0.00001 0.00000 -0.00016 -0.00016 -3.05111 D8 0.08890 -0.00002 0.00000 -0.00056 -0.00056 0.08834 D9 -0.28654 0.00001 0.00000 -0.00049 -0.00049 -0.28703 D10 2.80161 -0.00004 0.00000 0.00005 0.00005 2.80166 D11 2.91714 0.00001 0.00000 -0.00020 -0.00020 2.91695 D12 -0.27790 -0.00004 0.00000 0.00035 0.00035 -0.27755 D13 0.41355 0.00007 0.00000 -0.00065 -0.00065 0.41290 D14 -2.66447 -0.00004 0.00000 0.00120 0.00120 -2.66327 D15 -2.67243 0.00012 0.00000 -0.00124 -0.00124 -2.67367 D16 0.53274 0.00000 0.00000 0.00060 0.00060 0.53334 D17 1.12935 -0.00002 0.00000 -0.00295 -0.00295 1.12640 D18 -3.00368 0.00023 0.00000 0.00065 0.00065 -3.00303 D19 -1.25672 0.00037 0.00000 -0.00225 -0.00225 -1.25898 D20 -2.07084 -0.00007 0.00000 -0.00233 -0.00233 -2.07317 D21 0.07932 0.00017 0.00000 0.00126 0.00126 0.08058 D22 1.82628 0.00032 0.00000 -0.00164 -0.00164 1.82464 D23 -0.29875 -0.00005 0.00000 0.00134 0.00134 -0.29742 D24 2.88220 -0.00003 0.00000 0.00151 0.00151 2.88371 D25 2.78039 -0.00001 0.00000 -0.00054 -0.00054 2.77985 D26 -0.32184 0.00000 0.00000 -0.00036 -0.00036 -0.32220 D27 -3.02552 0.00039 0.00000 -0.00103 -0.00103 -3.02656 D28 -1.10534 0.00052 0.00000 -0.00114 -0.00114 -1.10648 D29 0.21608 -0.00015 0.00000 -0.00468 -0.00468 0.21140 D30 0.18088 0.00028 0.00000 0.00086 0.00086 0.18174 D31 2.10106 0.00042 0.00000 0.00075 0.00075 2.10181 D32 -2.86071 -0.00025 0.00000 -0.00279 -0.00279 -2.86350 D33 0.02862 -0.00004 0.00000 -0.00083 -0.00083 0.02779 D34 -3.11116 -0.00001 0.00000 -0.00042 -0.00042 -3.11158 D35 3.12905 -0.00006 0.00000 -0.00100 -0.00100 3.12805 D36 -0.01073 -0.00003 0.00000 -0.00060 -0.00060 -0.01132 D37 0.37456 -0.00016 0.00000 -0.00462 -0.00462 0.36993 D38 -1.74902 -0.00014 0.00000 -0.00378 -0.00379 -1.75280 D39 2.69124 -0.00003 0.00000 -0.00243 -0.00243 2.68881 D40 0.56767 -0.00001 0.00000 -0.00159 -0.00159 0.56608 D41 -1.69739 0.00006 0.00000 -0.00232 -0.00233 -1.69972 D42 2.46222 0.00008 0.00000 -0.00149 -0.00149 2.46073 D43 1.46174 -0.00039 0.00000 -0.00327 -0.00327 1.45847 D44 -2.61442 -0.00017 0.00000 -0.00298 -0.00298 -2.61740 D45 -0.66282 -0.00033 0.00000 -0.00215 -0.00214 -0.66496 D46 -0.82501 -0.00092 0.00000 0.00456 0.00456 -0.82045 D47 0.95123 -0.00002 0.00000 0.00484 0.00483 0.95606 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005369 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-8.047938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970801 -0.922823 -0.141877 2 6 0 -1.735961 -1.457515 -0.344266 3 6 0 -0.528141 -0.665290 -0.195687 4 6 0 -0.735187 0.785527 -0.192369 5 6 0 -2.049362 1.291415 0.190618 6 6 0 -3.130226 0.471583 0.198852 7 1 0 1.124982 -1.900741 -0.781949 8 1 0 -3.872114 -1.537538 -0.210421 9 1 0 -1.602676 -2.517580 -0.567280 10 6 0 0.707974 -1.281204 -0.005725 11 6 0 0.234291 1.647545 -0.605555 12 1 0 -2.129182 2.353540 0.429711 13 1 0 -4.124814 0.831807 0.454035 14 1 0 0.139522 2.726283 -0.513166 15 8 0 1.942128 1.212451 1.033310 16 16 0 2.643945 0.035975 0.520637 17 8 0 3.197543 0.044876 -0.817207 18 1 0 1.133960 1.326435 -1.136245 19 1 0 0.893738 -1.740969 0.953383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360767 0.000000 3 C 2.456788 1.452076 0.000000 4 C 2.814068 2.460865 1.465520 0.000000 5 C 2.421251 2.817967 2.508394 1.459335 0.000000 6 C 1.444258 2.441387 2.866877 2.447004 1.356636 7 H 4.259279 2.927970 2.145427 3.320220 4.605671 8 H 1.093132 2.141837 3.455891 3.903494 3.389135 9 H 2.143825 1.091439 2.173404 3.435639 3.909269 10 C 3.698698 2.473564 1.394065 2.527633 3.776218 11 C 4.134538 3.686674 2.469514 1.361501 2.444543 12 H 3.430684 3.908683 3.473873 2.188350 1.091625 13 H 2.183021 3.403660 3.949619 3.451022 2.141993 14 H 4.809152 4.588042 3.471215 2.152803 2.710234 15 O 5.484281 4.749187 3.337451 2.975327 4.080240 16 S 5.734422 4.707669 3.326714 3.533940 4.869514 17 O 6.280206 5.178834 3.843352 4.050352 5.486309 18 H 4.785080 4.076034 2.759384 2.162682 3.448960 19 H 4.099222 2.946109 2.121129 3.217037 4.294066 6 7 8 9 10 6 C 0.000000 7 H 4.969576 0.000000 8 H 2.180474 5.042770 0.000000 9 H 3.443176 2.804762 2.497635 0.000000 10 C 4.224440 1.077147 4.591821 2.680126 0.000000 11 C 3.653756 3.662619 5.211856 4.552382 3.026837 12 H 2.144096 5.491503 4.311388 4.999901 4.631461 13 H 1.088157 6.046059 2.473692 4.315398 5.294529 14 H 4.035083 4.738430 5.862171 5.525964 4.079287 15 O 5.193648 3.695248 6.550932 5.388939 2.970024 16 S 5.799513 2.784753 6.743101 5.073263 2.400000 17 O 6.423015 2.842918 7.269957 5.447087 2.935123 18 H 4.549345 3.246578 5.841256 4.752826 2.873904 19 H 4.653707 1.757947 4.910109 3.024504 1.079713 11 12 13 14 15 11 C 0.000000 12 H 2.675109 0.000000 13 H 4.559601 2.509743 0.000000 14 H 1.086827 2.484949 4.765405 0.000000 15 O 2.406635 4.271064 6.106410 2.816498 0.000000 16 S 3.109967 5.306799 6.815709 3.818198 1.462695 17 O 3.375531 5.937907 7.473436 4.078465 2.522640 18 H 1.092771 3.762348 5.516190 1.826666 2.317994 19 H 3.787768 5.116374 5.661660 4.761927 3.134996 16 17 18 19 16 S 0.000000 17 O 1.447887 0.000000 18 H 2.586619 2.450011 0.000000 19 H 2.531408 3.410535 3.719304 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 3.194536 -0.811070 -0.047591 2 6 0 2.008263 -1.453302 0.131246 3 6 0 0.743858 -0.739610 0.110134 4 6 0 0.850116 0.713946 0.263865 5 6 0 2.110462 1.353299 -0.100024 6 6 0 3.244137 0.620268 -0.233850 7 1 0 -0.796207 -2.149211 0.604181 8 1 0 4.138056 -1.362313 -0.076529 9 1 0 1.957112 -2.538357 0.237445 10 6 0 -0.453291 -1.419226 -0.109805 11 6 0 -0.159736 1.452298 0.801190 12 1 0 2.107552 2.438272 -0.220313 13 1 0 4.200890 1.077879 -0.477366 14 1 0 -0.143205 2.538668 0.828012 15 8 0 -1.895739 1.077166 -0.822836 16 16 0 -2.494393 -0.196590 -0.424548 17 8 0 -2.995030 -0.375452 0.922206 18 1 0 -1.013888 1.010024 1.319809 19 1 0 -0.643946 -1.782845 -1.108410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3039449 0.5890968 0.5112437 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 332.3760403482 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000434 -0.000017 0.000021 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608351087073E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0018 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 0.000022639 0.000001072 -0.000012888 2 6 -0.000009977 -0.000002458 0.000003592 3 6 -0.000070811 0.000062834 -0.000018559 4 6 -0.000021585 -0.000103972 0.000022283 5 6 -0.000009540 -0.000016762 -0.000000103 6 6 0.000022219 0.000007176 0.000009769 7 1 0.000020054 0.000014070 -0.000027001 8 1 -0.000000768 0.000002541 0.000003475 9 1 0.000000024 -0.000000043 0.000003439 10 6 0.015450977 0.010536582 0.004272642 11 6 0.003266601 -0.000805639 0.003097541 12 1 0.000000430 0.000001243 -0.000000760 13 1 -0.000002277 -0.000000345 -0.000003023 14 1 -0.000005432 0.000008375 -0.000031695 15 8 -0.003202730 0.000763947 -0.003125117 16 16 -0.015472871 -0.010552646 -0.004201969 17 8 -0.000007342 0.000024868 0.000037356 18 1 -0.000007123 0.000038521 -0.000019267 19 1 0.000027513 0.000020635 -0.000009714 ------------------------------------------------------------------- Cartesian Forces: Max 0.015472871 RMS 0.003694436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018337975 RMS 0.001926878 Search for a saddle point. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04554 -0.00014 0.00601 0.00861 0.01029 Eigenvalues --- 0.01174 0.01671 0.01794 0.01936 0.02312 Eigenvalues --- 0.02537 0.02632 0.02819 0.03014 0.03995 Eigenvalues --- 0.04557 0.05104 0.05265 0.05845 0.06897 Eigenvalues --- 0.07819 0.08594 0.09434 0.10098 0.10906 Eigenvalues --- 0.10922 0.11076 0.11974 0.15014 0.15233 Eigenvalues --- 0.16026 0.23651 0.23922 0.25317 0.25645 Eigenvalues --- 0.26330 0.26398 0.27492 0.28079 0.31804 Eigenvalues --- 0.36200 0.40441 0.46294 0.48051 0.51282 Eigenvalues --- 0.52651 0.54289 0.60453 0.717331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 A24 1 0.46690 0.43252 0.38935 0.35498 0.27244 A22 D18 D14 D41 A19 1 -0.21527 0.16258 -0.14255 -0.10717 0.10255 RFO step: Lambda0=2.234236407D-11 Lambda=-1.45017696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08451899 RMS(Int)= 0.01178694 Iteration 2 RMS(Cart)= 0.01239150 RMS(Int)= 0.00202731 Iteration 3 RMS(Cart)= 0.00030038 RMS(Int)= 0.00200877 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00200877 Iteration 1 RMS(Cart)= 0.00016524 RMS(Int)= 0.00004210 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00004404 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00004448 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57148 0.00006 0.00000 -0.00607 -0.00573 2.56574 R2 2.72925 0.00010 0.00000 0.00487 0.00550 2.73475 R3 2.06572 0.00000 0.00000 0.00008 0.00008 2.06580 R4 2.74403 -0.00002 0.00000 0.00488 0.00460 2.74862 R5 2.06252 0.00000 0.00000 -0.00008 -0.00008 2.06244 R6 2.76943 -0.00055 0.00000 -0.00111 -0.00041 2.76902 R7 2.63440 0.00043 0.00000 -0.00229 -0.00098 2.63342 R8 2.75774 -0.00010 0.00000 0.00321 0.00287 2.76061 R9 2.57286 -0.00067 0.00000 0.00489 0.00561 2.57847 R10 2.56367 -0.00001 0.00000 -0.00524 -0.00496 2.55871 R11 2.06287 0.00000 0.00000 0.00008 0.00008 2.06296 R12 2.05632 0.00000 0.00000 0.00041 0.00041 2.05673 R13 2.03551 0.00002 0.00000 0.00464 0.00464 2.04015 R14 4.53534 -0.01834 0.00000 0.00000 0.00000 4.53534 R15 2.04036 -0.00001 0.00000 -0.00227 -0.00227 2.03809 R16 2.05380 0.00001 0.00000 0.00296 0.00296 2.05676 R17 4.54788 -0.00505 0.00000 0.00000 0.00000 4.54788 R18 2.06504 -0.00001 0.00000 -0.00806 -0.00806 2.05698 R19 2.76409 0.00009 0.00000 -0.01506 -0.01614 2.74796 R20 2.73611 -0.00004 0.00000 -0.01373 -0.01373 2.72238 A1 2.11137 0.00004 0.00000 0.00027 0.00056 2.11193 A2 2.11523 -0.00002 0.00000 0.00287 0.00272 2.11795 A3 2.05636 -0.00002 0.00000 -0.00319 -0.00334 2.05303 A4 2.12377 -0.00008 0.00000 -0.00223 -0.00287 2.12089 A5 2.12098 0.00004 0.00000 0.00380 0.00411 2.12509 A6 2.03670 0.00004 0.00000 -0.00179 -0.00146 2.03523 A7 2.00736 -0.00009 0.00000 -0.00021 -0.00007 2.00729 A8 2.10650 0.00022 0.00000 0.00392 0.00612 2.11262 A9 2.16801 -0.00013 0.00000 -0.00278 -0.00529 2.16272 A10 2.06122 0.00038 0.00000 -0.00207 -0.00161 2.05960 A11 2.12410 -0.00117 0.00000 0.00411 0.00108 2.12517 A12 2.09601 0.00080 0.00000 -0.00307 -0.00064 2.09537 A13 2.10549 -0.00023 0.00000 -0.00063 -0.00135 2.10414 A14 2.04949 0.00012 0.00000 -0.00192 -0.00155 2.04794 A15 2.12751 0.00011 0.00000 0.00256 0.00291 2.13042 A16 2.08757 -0.00004 0.00000 0.00106 0.00131 2.08887 A17 2.06671 0.00002 0.00000 -0.00335 -0.00348 2.06323 A18 2.12891 0.00002 0.00000 0.00228 0.00215 2.13106 A19 2.09347 -0.00025 0.00000 -0.00546 -0.00499 2.08847 A20 2.09748 0.00117 0.00000 0.05650 0.05189 2.14937 A21 2.05074 -0.00009 0.00000 0.01618 0.01777 2.06852 A22 1.73293 -0.00045 0.00000 -0.02741 -0.02495 1.70798 A23 1.90563 0.00008 0.00000 -0.00291 -0.00392 1.90171 A24 1.47073 -0.00047 0.00000 -0.05160 -0.05096 1.41977 A25 2.14187 0.00041 0.00000 -0.00467 -0.00400 2.13787 A26 1.75604 -0.00144 0.00000 0.05406 0.04972 1.80576 A27 2.15025 -0.00035 0.00000 0.01841 0.01712 2.16738 A28 1.75528 0.00089 0.00000 0.03684 0.03861 1.79389 A29 1.98748 -0.00003 0.00000 -0.01321 -0.01254 1.97494 A30 1.25912 0.00024 0.00000 -0.10545 -0.10466 1.15446 A31 1.82061 -0.00062 0.00000 0.13374 0.12322 1.94383 A32 1.70244 0.00142 0.00000 0.01984 0.00841 1.71084 A33 1.68016 0.00009 0.00000 0.00310 0.00308 1.68324 A34 2.09714 -0.00024 0.00000 0.04230 0.04452 2.14166 D1 0.02700 0.00000 0.00000 0.00586 0.00589 0.03290 D2 3.10321 -0.00003 0.00000 0.00180 0.00166 3.10487 D3 -3.09144 0.00001 0.00000 0.00863 0.00874 -3.08270 D4 -0.01523 -0.00002 0.00000 0.00457 0.00451 -0.01072 D5 0.11287 0.00001 0.00000 0.00335 0.00349 0.11636 D6 -3.03086 -0.00001 0.00000 -0.00087 -0.00082 -3.03169 D7 -3.05111 0.00000 0.00000 0.00074 0.00082 -3.05030 D8 0.08834 -0.00002 0.00000 -0.00347 -0.00349 0.08485 D9 -0.28703 -0.00001 0.00000 -0.01297 -0.01322 -0.30024 D10 2.80166 -0.00007 0.00000 0.00572 0.00547 2.80714 D11 2.91695 0.00001 0.00000 -0.00930 -0.00940 2.90755 D12 -0.27755 -0.00005 0.00000 0.00939 0.00929 -0.26825 D13 0.41290 0.00012 0.00000 0.01109 0.01169 0.42459 D14 -2.66327 -0.00002 0.00000 0.02946 0.02992 -2.63335 D15 -2.67367 0.00017 0.00000 -0.00858 -0.00800 -2.68168 D16 0.53334 0.00004 0.00000 0.00979 0.01023 0.54356 D17 1.12640 -0.00011 0.00000 0.00654 0.00777 1.13418 D18 -3.00303 0.00017 0.00000 0.01805 0.01910 -2.98394 D19 -1.25898 0.00022 0.00000 -0.00329 -0.00324 -1.26221 D20 -2.07317 -0.00017 0.00000 0.02713 0.02839 -2.04478 D21 0.08058 0.00010 0.00000 0.03864 0.03972 0.12029 D22 1.82464 0.00016 0.00000 0.01730 0.01738 1.84202 D23 -0.29742 -0.00008 0.00000 -0.00255 -0.00280 -0.30022 D24 2.88371 -0.00006 0.00000 -0.00294 -0.00304 2.88068 D25 2.77985 -0.00003 0.00000 -0.02033 -0.02064 2.75921 D26 -0.32220 -0.00001 0.00000 -0.02072 -0.02088 -0.34308 D27 -3.02656 0.00037 0.00000 -0.03992 -0.03909 -3.06565 D28 -1.10648 0.00059 0.00000 0.04532 0.04746 -1.05902 D29 0.21140 -0.00003 0.00000 -0.04636 -0.04664 0.16475 D30 0.18174 0.00025 0.00000 -0.02124 -0.02046 0.16128 D31 2.10181 0.00048 0.00000 0.06401 0.06609 2.16790 D32 -2.86350 -0.00014 0.00000 -0.02767 -0.02801 -2.89151 D33 0.02779 -0.00003 0.00000 -0.00473 -0.00475 0.02304 D34 -3.11158 0.00000 0.00000 -0.00035 -0.00026 -3.11184 D35 3.12805 -0.00005 0.00000 -0.00443 -0.00462 3.12343 D36 -0.01132 -0.00002 0.00000 -0.00005 -0.00013 -0.01145 D37 0.36993 -0.00009 0.00000 -0.20699 -0.20597 0.16396 D38 -1.75280 -0.00016 0.00000 -0.25544 -0.25457 -2.00737 D39 2.68881 0.00003 0.00000 -0.19737 -0.19693 2.49188 D40 0.56608 -0.00004 0.00000 -0.24582 -0.24553 0.32054 D41 -1.69972 0.00006 0.00000 -0.20608 -0.20481 -1.90453 D42 2.46073 -0.00001 0.00000 -0.25453 -0.25341 2.20733 D43 1.45847 -0.00037 0.00000 -0.19648 -0.20012 1.25835 D44 -2.61740 -0.00012 0.00000 -0.16784 -0.16703 -2.78442 D45 -0.66496 -0.00038 0.00000 -0.19935 -0.20114 -0.86610 D46 -0.82045 -0.00100 0.00000 0.18730 0.19318 -0.62726 D47 0.95606 -0.00008 0.00000 0.21414 0.21462 1.17068 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.555674 0.001800 NO RMS Displacement 0.092295 0.001200 NO Predicted change in Energy=-3.579498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979190 -0.932109 -0.143839 2 6 0 -1.741726 -1.448796 -0.356340 3 6 0 -0.542507 -0.642231 -0.192267 4 6 0 -0.766820 0.805742 -0.179134 5 6 0 -2.087430 1.291791 0.213084 6 6 0 -3.154588 0.458420 0.216665 7 1 0 1.132344 -1.825205 -0.818342 8 1 0 -3.875186 -1.554349 -0.214794 9 1 0 -1.592768 -2.503181 -0.595568 10 6 0 0.705734 -1.237277 -0.019668 11 6 0 0.183989 1.683829 -0.611219 12 1 0 -2.178290 2.350793 0.462089 13 1 0 -4.154354 0.800064 0.478020 14 1 0 0.057748 2.762705 -0.542750 15 8 0 2.040200 1.270270 0.863684 16 16 0 2.678016 -0.002825 0.568744 17 8 0 3.394472 -0.249174 -0.656569 18 1 0 1.097955 1.391573 -1.125122 19 1 0 0.922017 -1.716265 0.922126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357733 0.000000 3 C 2.454343 1.454508 0.000000 4 C 2.813530 2.462679 1.465305 0.000000 5 C 2.422470 2.820386 2.508295 1.460853 0.000000 6 C 1.447169 2.441718 2.863848 2.445143 1.354012 7 H 4.261137 2.935201 2.143950 3.307158 4.598527 8 H 1.093172 2.140754 3.455317 3.902978 3.388165 9 H 2.143476 1.091396 2.174588 3.435779 3.911575 10 C 3.699623 2.479546 1.393547 2.523444 3.775199 11 C 4.131256 3.686012 2.472625 1.364468 2.447961 12 H 3.433079 3.911175 3.473062 2.188742 1.091669 13 H 2.183608 3.402103 3.946510 3.450692 2.141065 14 H 4.799351 4.583623 3.475160 2.154491 2.708627 15 O 5.573137 4.815055 3.382761 3.030284 4.178646 16 S 5.777138 4.741386 3.370422 3.616628 4.950960 17 O 6.430618 5.282969 3.983701 4.319391 5.760392 18 H 4.794322 4.089317 2.774472 2.171515 3.456506 19 H 4.119539 2.966739 2.130786 3.228849 4.313690 6 7 8 9 10 6 C 0.000000 7 H 4.966283 0.000000 8 H 2.180976 5.051038 0.000000 9 H 3.445298 2.817005 2.500940 0.000000 10 C 4.222952 1.079600 4.596023 2.686500 0.000000 11 C 3.651454 3.640824 5.207672 4.548424 3.025725 12 H 2.143471 5.480762 4.311352 5.002252 4.628598 13 H 1.088375 6.043325 2.470058 4.315755 5.293289 14 H 4.025611 4.720130 5.849143 5.518745 4.085750 15 O 5.297505 3.638047 6.643296 5.437537 2.974711 16 S 5.861398 2.763002 6.779795 5.083995 2.400000 17 O 6.644803 2.761751 7.399092 5.473283 2.934502 18 H 4.555797 3.231557 5.851434 4.763352 2.878666 19 H 4.673932 1.756511 4.932744 3.040851 1.078510 11 12 13 14 15 11 C 0.000000 12 H 2.679028 0.000000 13 H 4.559463 2.511940 0.000000 14 H 1.088392 2.485807 4.757703 0.000000 15 O 2.406635 4.373153 6.224334 2.852286 0.000000 16 S 3.233773 5.397647 6.879982 3.968549 1.454156 17 O 3.747767 6.250351 7.705386 4.496454 2.540459 18 H 1.088505 3.764720 5.523287 1.816918 2.204062 19 H 3.802167 5.134637 5.683194 4.791033 3.189537 16 17 18 19 16 S 0.000000 17 O 1.440621 0.000000 18 H 2.703723 2.861045 0.000000 19 H 2.478768 3.279888 3.725699 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 3.199511 -0.884642 -0.056997 2 6 0 1.995165 -1.478543 0.143684 3 6 0 0.757073 -0.715702 0.115492 4 6 0 0.919344 0.733957 0.254330 5 6 0 2.200291 1.320894 -0.131376 6 6 0 3.300520 0.543545 -0.267653 7 1 0 -0.838077 -2.036650 0.669674 8 1 0 4.123170 -1.468450 -0.089385 9 1 0 1.901183 -2.558507 0.270126 10 6 0 -0.471197 -1.345949 -0.074549 11 6 0 -0.048305 1.514441 0.816712 12 1 0 2.235667 2.403799 -0.264817 13 1 0 4.272892 0.957876 -0.527238 14 1 0 0.029273 2.599059 0.863427 15 8 0 -1.946805 1.177953 -0.623553 16 16 0 -2.517155 -0.148046 -0.447489 17 8 0 -3.169516 -0.559577 0.769251 18 1 0 -0.926312 1.125633 1.329329 19 1 0 -0.707169 -1.729027 -1.054728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3221245 0.5706230 0.4909158 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 330.6535393822 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.011331 -0.000011 0.007245 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613263757833E-01 A.U. after 21 cycles NFock= 20 Conv=0.10D-07 -V/T= 1.0018 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 -0.002113815 0.001291545 0.000856400 2 6 0.002445350 -0.000315569 0.000424468 3 6 0.004151359 -0.000809578 -0.000330752 4 6 0.003066769 0.003622444 -0.001753169 5 6 0.001985114 0.001193310 -0.000239329 6 6 -0.001676788 -0.001739943 -0.000364936 7 1 -0.000480128 -0.000139692 0.000629250 8 1 0.000012151 -0.000009076 -0.000236890 9 1 0.000000495 -0.000027437 -0.000050911 10 6 0.011329650 0.008032512 0.002484127 11 6 -0.001093708 -0.001954278 0.004315532 12 1 -0.000079852 -0.000100228 0.000089041 13 1 0.000081145 0.000025578 0.000092705 14 1 -0.000022939 -0.000699579 0.000598082 15 8 -0.004766583 0.004242057 -0.001606138 16 16 -0.012815756 -0.010092347 -0.003251737 17 8 0.000632163 -0.000221078 -0.001769891 18 1 0.000416424 -0.001932602 0.000042180 19 1 -0.001071052 -0.000366041 0.000071968 ------------------------------------------------------------------- Cartesian Forces: Max 0.012815756 RMS 0.003301127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015035542 RMS 0.001856273 Search for a saddle point. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 25 26 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04797 0.00088 0.00587 0.00836 0.01031 Eigenvalues --- 0.01176 0.01672 0.01789 0.01913 0.02309 Eigenvalues --- 0.02540 0.02637 0.02819 0.03015 0.04021 Eigenvalues --- 0.04503 0.05074 0.05271 0.05813 0.06944 Eigenvalues --- 0.07723 0.08413 0.09506 0.10138 0.10907 Eigenvalues --- 0.10923 0.11073 0.12016 0.14978 0.15229 Eigenvalues --- 0.16017 0.23654 0.23922 0.25318 0.25644 Eigenvalues --- 0.26327 0.26399 0.27490 0.28078 0.31811 Eigenvalues --- 0.36263 0.40349 0.46340 0.47944 0.51271 Eigenvalues --- 0.52649 0.54355 0.60508 0.717501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 A24 1 0.46321 0.42982 0.39129 0.35790 0.26444 A22 D18 D14 D41 A19 1 -0.21242 0.16159 -0.14882 -0.11376 0.10406 RFO step: Lambda0=4.477061891D-06 Lambda=-6.57179794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05246337 RMS(Int)= 0.00291272 Iteration 2 RMS(Cart)= 0.00311108 RMS(Int)= 0.00061200 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00061196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061196 Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00001257 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56574 0.00221 0.00000 0.00546 0.00557 2.57132 R2 2.73475 -0.00075 0.00000 -0.00516 -0.00496 2.72979 R3 2.06580 0.00001 0.00000 -0.00014 -0.00014 2.06566 R4 2.74862 -0.00047 0.00000 -0.00306 -0.00314 2.74548 R5 2.06244 0.00004 0.00000 0.00011 0.00011 2.06255 R6 2.76902 0.00047 0.00000 0.00054 0.00077 2.76980 R7 2.63342 -0.00285 0.00000 -0.00256 -0.00210 2.63133 R8 2.76061 -0.00031 0.00000 -0.00218 -0.00230 2.75831 R9 2.57847 -0.00621 0.00000 -0.00772 -0.00759 2.57088 R10 2.55871 0.00186 0.00000 0.00486 0.00494 2.56365 R11 2.06296 -0.00007 0.00000 -0.00022 -0.00022 2.06274 R12 2.05673 -0.00004 0.00000 -0.00041 -0.00041 2.05632 R13 2.04015 -0.00058 0.00000 -0.00296 -0.00296 2.03719 R14 4.53534 -0.01504 0.00000 0.00000 0.00000 4.53534 R15 2.03809 0.00001 0.00000 0.00175 0.00175 2.03984 R16 2.05676 -0.00065 0.00000 -0.00328 -0.00328 2.05349 R17 4.54788 -0.00536 0.00000 0.00000 0.00000 4.54788 R18 2.05698 0.00085 0.00000 0.00735 0.00735 2.06433 R19 2.74796 0.00330 0.00000 0.01366 0.01330 2.76125 R20 2.72238 0.00186 0.00000 0.00965 0.00965 2.73203 A1 2.11193 -0.00013 0.00000 -0.00070 -0.00059 2.11134 A2 2.11795 -0.00001 0.00000 -0.00241 -0.00247 2.11548 A3 2.05303 0.00014 0.00000 0.00317 0.00312 2.05615 A4 2.12089 0.00042 0.00000 0.00332 0.00314 2.12403 A5 2.12509 -0.00021 0.00000 -0.00408 -0.00399 2.12110 A6 2.03523 -0.00020 0.00000 0.00096 0.00105 2.03628 A7 2.00729 -0.00054 0.00000 -0.00103 -0.00106 2.00623 A8 2.11262 -0.00118 0.00000 -0.00773 -0.00711 2.10551 A9 2.16272 0.00171 0.00000 0.00830 0.00762 2.17035 A10 2.05960 0.00065 0.00000 0.00163 0.00184 2.06144 A11 2.12517 -0.00093 0.00000 -0.00044 -0.00166 2.12351 A12 2.09537 0.00028 0.00000 -0.00040 0.00055 2.09592 A13 2.10414 -0.00006 0.00000 0.00151 0.00126 2.10540 A14 2.04794 0.00014 0.00000 0.00138 0.00150 2.04944 A15 2.13042 -0.00008 0.00000 -0.00288 -0.00276 2.12766 A16 2.08887 -0.00032 0.00000 -0.00145 -0.00139 2.08748 A17 2.06323 0.00023 0.00000 0.00337 0.00334 2.06657 A18 2.13106 0.00009 0.00000 -0.00190 -0.00193 2.12913 A19 2.08847 0.00003 0.00000 0.00320 0.00329 2.09176 A20 2.14937 -0.00055 0.00000 -0.03114 -0.03243 2.11694 A21 2.06852 -0.00062 0.00000 -0.01338 -0.01281 2.05571 A22 1.70798 0.00057 0.00000 0.01646 0.01724 1.72521 A23 1.90171 0.00009 0.00000 0.00076 0.00035 1.90205 A24 1.41977 0.00084 0.00000 0.03506 0.03516 1.45492 A25 2.13787 0.00054 0.00000 0.00462 0.00501 2.14288 A26 1.80576 -0.00068 0.00000 -0.01953 -0.02060 1.78515 A27 2.16738 -0.00155 0.00000 -0.01685 -0.01765 2.14973 A28 1.79389 0.00003 0.00000 -0.03124 -0.03095 1.76294 A29 1.97494 0.00105 0.00000 0.01208 0.01251 1.98746 A30 1.15446 -0.00001 0.00000 0.05658 0.05699 1.21145 A31 1.94383 -0.00149 0.00000 -0.07047 -0.07322 1.87061 A32 1.71084 0.00164 0.00000 0.00923 0.00573 1.71658 A33 1.68324 -0.00083 0.00000 -0.00550 -0.00521 1.67803 A34 2.14166 -0.00008 0.00000 -0.03027 -0.02946 2.11219 D1 0.03290 0.00004 0.00000 -0.00490 -0.00484 0.02805 D2 3.10487 0.00010 0.00000 -0.00119 -0.00117 3.10370 D3 -3.08270 -0.00012 0.00000 -0.00794 -0.00790 -3.09060 D4 -0.01072 -0.00006 0.00000 -0.00423 -0.00422 -0.01495 D5 0.11636 -0.00005 0.00000 -0.00310 -0.00307 0.11328 D6 -3.03169 -0.00002 0.00000 0.00071 0.00070 -3.03099 D7 -3.05030 0.00010 0.00000 -0.00024 -0.00020 -3.05049 D8 0.08485 0.00013 0.00000 0.00357 0.00357 0.08842 D9 -0.30024 0.00012 0.00000 0.01096 0.01088 -0.28936 D10 2.80714 -0.00004 0.00000 -0.00314 -0.00308 2.80406 D11 2.90755 0.00006 0.00000 0.00763 0.00758 2.91513 D12 -0.26825 -0.00010 0.00000 -0.00647 -0.00638 -0.27464 D13 0.42459 -0.00005 0.00000 -0.00943 -0.00928 0.41531 D14 -2.63335 -0.00011 0.00000 -0.02022 -0.02007 -2.65342 D15 -2.68168 0.00019 0.00000 0.00549 0.00560 -2.67608 D16 0.54356 0.00012 0.00000 -0.00531 -0.00518 0.53838 D17 1.13418 -0.00004 0.00000 -0.00923 -0.00885 1.12532 D18 -2.98394 0.00031 0.00000 -0.01356 -0.01319 -2.99713 D19 -1.26221 0.00064 0.00000 0.00394 0.00398 -1.25823 D20 -2.04478 -0.00027 0.00000 -0.02485 -0.02440 -2.06917 D21 0.12029 0.00008 0.00000 -0.02918 -0.02874 0.09156 D22 1.84202 0.00041 0.00000 -0.01168 -0.01156 1.83046 D23 -0.30022 -0.00006 0.00000 0.00147 0.00145 -0.29877 D24 2.88068 -0.00008 0.00000 0.00124 0.00124 2.88192 D25 2.75921 -0.00006 0.00000 0.01207 0.01195 2.77115 D26 -0.34308 -0.00008 0.00000 0.01184 0.01174 -0.33134 D27 -3.06565 0.00044 0.00000 0.02742 0.02752 -3.03812 D28 -1.05902 0.00022 0.00000 -0.02686 -0.02647 -1.08549 D29 0.16475 -0.00024 0.00000 0.02897 0.02877 0.19352 D30 0.16128 0.00036 0.00000 0.01631 0.01647 0.17775 D31 2.16790 0.00014 0.00000 -0.03797 -0.03752 2.13038 D32 -2.89151 -0.00032 0.00000 0.01786 0.01772 -2.87379 D33 0.02304 -0.00001 0.00000 0.00451 0.00446 0.02750 D34 -3.11184 -0.00005 0.00000 0.00052 0.00053 -3.11131 D35 3.12343 0.00002 0.00000 0.00485 0.00478 3.12821 D36 -0.01145 -0.00002 0.00000 0.00087 0.00085 -0.01060 D37 0.16396 0.00017 0.00000 0.11969 0.12004 0.28401 D38 -2.00737 0.00007 0.00000 0.15027 0.15053 -1.85684 D39 2.49188 0.00035 0.00000 0.11611 0.11625 2.60813 D40 0.32054 0.00026 0.00000 0.14670 0.14674 0.46728 D41 -1.90453 0.00046 0.00000 0.11834 0.11888 -1.78564 D42 2.20733 0.00037 0.00000 0.14893 0.14937 2.35670 D43 1.25835 -0.00054 0.00000 0.10870 0.10719 1.36554 D44 -2.78442 -0.00024 0.00000 0.08944 0.08960 -2.69482 D45 -0.86610 0.00090 0.00000 0.11940 0.11823 -0.74787 D46 -0.62726 0.00004 0.00000 -0.10851 -0.10686 -0.73413 D47 1.17068 0.00014 0.00000 -0.11773 -0.11781 1.05287 Item Value Threshold Converged? Maximum Force 0.005674 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.313491 0.001800 NO RMS Displacement 0.053520 0.001200 NO Predicted change in Energy=-3.879599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973736 -0.926647 -0.144153 2 6 0 -1.735496 -1.452335 -0.348776 3 6 0 -0.531912 -0.653408 -0.194303 4 6 0 -0.748948 0.796121 -0.185486 5 6 0 -2.066608 1.291942 0.199838 6 6 0 -3.142206 0.465196 0.203839 7 1 0 1.124328 -1.875519 -0.793141 8 1 0 -3.871213 -1.546471 -0.216419 9 1 0 -1.595246 -2.510253 -0.577711 10 6 0 0.706082 -1.263650 -0.010297 11 6 0 0.211103 1.664627 -0.603616 12 1 0 -2.153007 2.352207 0.444504 13 1 0 -4.139247 0.817632 0.460332 14 1 0 0.106697 2.742853 -0.517858 15 8 0 1.992947 1.249627 0.959936 16 16 0 2.658825 0.019069 0.538731 17 8 0 3.281890 -0.083282 -0.761823 18 1 0 1.116004 1.348354 -1.127502 19 1 0 0.899362 -1.732289 0.942702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360683 0.000000 3 C 2.457576 1.452846 0.000000 4 C 2.814129 2.460792 1.465714 0.000000 5 C 2.421435 2.818096 2.508988 1.459637 0.000000 6 C 1.444544 2.441545 2.867652 2.447196 1.356626 7 H 4.256251 2.924916 2.143663 3.319046 4.604442 8 H 1.093101 2.141884 3.456730 3.903490 3.389167 9 H 2.143833 1.091454 2.173834 3.435429 3.909405 10 C 3.697642 2.472140 1.392438 2.527936 3.776641 11 C 4.131465 3.683700 2.468378 1.360453 2.443849 12 H 3.430889 3.908728 3.474154 2.188532 1.091554 13 H 2.183192 3.403737 3.950364 3.451329 2.142116 14 H 4.805617 4.584961 3.470893 2.152293 2.709887 15 O 5.533816 4.786921 3.365817 3.005935 4.130318 16 S 5.752082 4.718342 3.342209 3.569484 4.905585 17 O 6.342368 5.217190 3.897718 4.165713 5.605574 18 H 4.782111 4.072018 2.755637 2.161111 3.448773 19 H 4.102585 2.947671 2.122572 3.222203 4.300558 6 7 8 9 10 6 C 0.000000 7 H 4.967517 0.000000 8 H 2.180567 5.039475 0.000000 9 H 3.443429 2.800960 2.497886 0.000000 10 C 4.224226 1.078034 4.590655 2.678076 0.000000 11 C 3.651753 3.660947 5.208299 4.548977 3.028504 12 H 2.144118 5.490570 4.311467 4.999954 4.632026 13 H 1.088159 6.043962 2.473624 4.315588 5.294379 14 H 4.032858 4.737163 5.857725 5.522256 4.082762 15 O 5.249458 3.687047 6.602299 5.419980 2.985621 16 S 5.827790 2.778134 6.757408 5.073562 2.400000 17 O 6.519382 2.805026 7.321562 5.450737 2.931355 18 H 4.548054 3.241177 5.838015 4.747841 2.870322 19 H 4.659306 1.756210 4.912890 3.023236 1.079438 11 12 13 14 15 11 C 0.000000 12 H 2.675881 0.000000 13 H 4.557953 2.510044 0.000000 14 H 1.086658 2.486968 4.763547 0.000000 15 O 2.406634 4.320913 6.167660 2.823391 0.000000 16 S 3.162936 5.348471 6.845264 3.879270 1.461192 17 O 3.536940 6.076589 7.574865 4.257746 2.530311 18 H 1.092397 3.763689 5.515483 1.826196 2.266313 19 H 3.795239 5.123307 5.667660 4.773725 3.176169 16 17 18 19 16 S 0.000000 17 O 1.445727 0.000000 18 H 2.631279 2.621901 0.000000 19 H 2.515185 3.361706 3.717935 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 3.197292 -0.842462 -0.052058 2 6 0 2.000637 -1.463545 0.131600 3 6 0 0.747696 -0.728412 0.109662 4 6 0 0.880073 0.723532 0.260159 5 6 0 2.150481 1.340264 -0.108956 6 6 0 3.271047 0.587462 -0.243328 7 1 0 -0.809978 -2.110431 0.618550 8 1 0 4.131256 -1.409683 -0.081077 9 1 0 1.930991 -2.547158 0.242070 10 6 0 -0.459306 -1.389567 -0.102241 11 6 0 -0.111149 1.478270 0.806677 12 1 0 2.165647 2.424641 -0.232997 13 1 0 4.235045 1.027628 -0.490417 14 1 0 -0.072730 2.563679 0.841873 15 8 0 -1.926891 1.132403 -0.734538 16 16 0 -2.503233 -0.176635 -0.435654 17 8 0 -3.067044 -0.463197 0.864394 18 1 0 -0.974673 1.049563 1.320357 19 1 0 -0.662984 -1.758972 -1.095842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3096766 0.5810715 0.5020851 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 331.5808515506 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004985 -0.000071 -0.004285 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.609172467400E-01 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0018 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 0.000326279 -0.000227894 -0.000085847 2 6 -0.000439863 0.000142872 0.000116045 3 6 -0.000239691 -0.000222233 -0.000088183 4 6 -0.000275235 -0.000172568 0.000197845 5 6 -0.000375097 -0.000201881 0.000114395 6 6 0.000293528 0.000308185 0.000028503 7 1 0.000070415 0.000037467 0.000087659 8 1 -0.000002031 -0.000005481 -0.000009187 9 1 0.000003397 0.000010070 -0.000010087 10 6 0.014878447 0.009666253 0.004094653 11 6 0.004212203 -0.000628079 0.002519910 12 1 -0.000001584 0.000009690 -0.000019380 13 1 0.000004817 0.000001527 0.000009908 14 1 0.000091654 0.000041877 0.000029228 15 8 -0.003808940 0.000518274 -0.002888310 16 16 -0.014325021 -0.009295748 -0.004412603 17 8 -0.000165459 0.000070649 0.000031897 18 1 -0.000102341 0.000004851 0.000209973 19 1 -0.000145477 -0.000057831 0.000073581 ------------------------------------------------------------------- Cartesian Forces: Max 0.014878447 RMS 0.003482885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017126300 RMS 0.001819865 Search for a saddle point. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05016 0.00037 0.00627 0.00883 0.01028 Eigenvalues --- 0.01172 0.01674 0.01853 0.01906 0.02307 Eigenvalues --- 0.02528 0.02617 0.02820 0.03015 0.04116 Eigenvalues --- 0.04506 0.05182 0.05281 0.05817 0.06820 Eigenvalues --- 0.07720 0.08433 0.09460 0.10102 0.10909 Eigenvalues --- 0.10924 0.11076 0.12007 0.15003 0.15236 Eigenvalues --- 0.16023 0.23660 0.23923 0.25317 0.25649 Eigenvalues --- 0.26329 0.26399 0.27492 0.28079 0.31804 Eigenvalues --- 0.36222 0.40475 0.46314 0.47953 0.51313 Eigenvalues --- 0.52650 0.54436 0.60561 0.718661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 A24 1 0.46616 0.41544 0.40572 0.35500 0.26970 A22 D18 D14 D41 D21 1 -0.18610 0.16905 -0.13763 -0.12293 0.10861 RFO step: Lambda0=5.737832895D-07 Lambda=-3.03053393D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07535633 RMS(Int)= 0.00761756 Iteration 2 RMS(Cart)= 0.00928408 RMS(Int)= 0.00174139 Iteration 3 RMS(Cart)= 0.00009794 RMS(Int)= 0.00173933 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00173933 Iteration 1 RMS(Cart)= 0.00014203 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00001261 RMS(Int)= 0.00003635 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00003667 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57132 -0.00027 0.00000 -0.00210 -0.00187 2.56945 R2 2.72979 0.00022 0.00000 0.00066 0.00114 2.73094 R3 2.06566 0.00001 0.00000 0.00023 0.00023 2.06589 R4 2.74548 0.00006 0.00000 -0.00196 -0.00220 2.74328 R5 2.06255 -0.00001 0.00000 0.00007 0.00007 2.06261 R6 2.76980 -0.00034 0.00000 -0.00084 -0.00003 2.76977 R7 2.63133 0.00058 0.00000 0.00718 0.00835 2.63968 R8 2.75831 0.00001 0.00000 0.00018 -0.00008 2.75823 R9 2.57088 -0.00007 0.00000 0.00611 0.00677 2.57765 R10 2.56365 -0.00034 0.00000 -0.00252 -0.00230 2.56136 R11 2.06274 0.00001 0.00000 0.00047 0.00047 2.06321 R12 2.05632 0.00000 0.00000 0.00012 0.00012 2.05644 R13 2.03719 -0.00006 0.00000 -0.00389 -0.00389 2.03330 R14 4.53534 -0.01713 0.00000 0.00000 0.00000 4.53534 R15 2.03984 0.00006 0.00000 0.00146 0.00146 2.04130 R16 2.05349 0.00004 0.00000 0.00144 0.00144 2.05493 R17 4.54788 -0.00543 0.00000 0.00000 0.00000 4.54788 R18 2.06433 -0.00019 0.00000 -0.00157 -0.00157 2.06276 R19 2.76125 -0.00006 0.00000 0.00419 0.00351 2.76477 R20 2.73203 -0.00011 0.00000 0.00737 0.00737 2.73940 A1 2.11134 0.00007 0.00000 -0.00001 0.00021 2.11155 A2 2.11548 -0.00004 0.00000 0.00036 0.00025 2.11572 A3 2.05615 -0.00003 0.00000 -0.00036 -0.00048 2.05567 A4 2.12403 -0.00006 0.00000 -0.00055 -0.00108 2.12295 A5 2.12110 0.00003 0.00000 0.00096 0.00121 2.12231 A6 2.03628 0.00003 0.00000 -0.00032 -0.00005 2.03623 A7 2.00623 -0.00013 0.00000 0.00238 0.00261 2.00884 A8 2.10551 0.00041 0.00000 0.00366 0.00534 2.11085 A9 2.17035 -0.00028 0.00000 -0.00666 -0.00868 2.16166 A10 2.06144 0.00029 0.00000 -0.00096 -0.00079 2.06065 A11 2.12351 -0.00107 0.00000 0.00165 -0.00012 2.12339 A12 2.09592 0.00079 0.00000 0.00053 0.00198 2.09791 A13 2.10540 -0.00021 0.00000 0.00041 -0.00010 2.10530 A14 2.04944 0.00010 0.00000 -0.00084 -0.00058 2.04886 A15 2.12766 0.00010 0.00000 0.00033 0.00057 2.12823 A16 2.08748 0.00002 0.00000 0.00048 0.00072 2.08821 A17 2.06657 0.00000 0.00000 -0.00074 -0.00086 2.06571 A18 2.12913 -0.00001 0.00000 0.00026 0.00014 2.12927 A19 2.09176 -0.00018 0.00000 0.00430 0.00492 2.09668 A20 2.11694 0.00106 0.00000 -0.03021 -0.03431 2.08263 A21 2.05571 -0.00016 0.00000 -0.01320 -0.01256 2.04315 A22 1.72521 -0.00046 0.00000 0.00075 0.00261 1.72782 A23 1.90205 0.00007 0.00000 0.01104 0.01074 1.91279 A24 1.45492 -0.00031 0.00000 0.03633 0.03721 1.49214 A25 2.14288 0.00035 0.00000 -0.00551 -0.00496 2.13792 A26 1.78515 -0.00134 0.00000 -0.05041 -0.05389 1.73126 A27 2.14973 -0.00029 0.00000 0.00662 0.00611 2.15584 A28 1.76294 0.00072 0.00000 -0.01619 -0.01446 1.74848 A29 1.98746 -0.00002 0.00000 -0.00153 -0.00153 1.98593 A30 1.21145 0.00020 0.00000 0.08364 0.08369 1.29514 A31 1.87061 -0.00067 0.00000 -0.09489 -0.10408 1.76654 A32 1.71658 0.00142 0.00000 -0.02929 -0.03894 1.67764 A33 1.67803 -0.00001 0.00000 0.00372 0.00259 1.68062 A34 2.11219 -0.00023 0.00000 -0.02895 -0.02784 2.08435 D1 0.02805 0.00000 0.00000 -0.00188 -0.00196 0.02609 D2 3.10370 -0.00002 0.00000 -0.00029 -0.00059 3.10311 D3 -3.09060 0.00001 0.00000 -0.00105 -0.00096 -3.09156 D4 -0.01495 -0.00001 0.00000 0.00053 0.00041 -0.01454 D5 0.11328 0.00002 0.00000 0.00052 0.00070 0.11398 D6 -3.03099 0.00000 0.00000 0.00036 0.00049 -3.03050 D7 -3.05049 0.00002 0.00000 -0.00027 -0.00026 -3.05075 D8 0.08842 -0.00001 0.00000 -0.00043 -0.00047 0.08795 D9 -0.28936 -0.00001 0.00000 0.00391 0.00373 -0.28564 D10 2.80406 -0.00007 0.00000 -0.00996 -0.01062 2.79344 D11 2.91513 0.00000 0.00000 0.00235 0.00237 2.91750 D12 -0.27464 -0.00005 0.00000 -0.01152 -0.01197 -0.28661 D13 0.41531 0.00010 0.00000 -0.00518 -0.00461 0.41070 D14 -2.65342 -0.00003 0.00000 -0.02451 -0.02416 -2.67758 D15 -2.67608 0.00013 0.00000 0.00893 0.00975 -2.66633 D16 0.53838 0.00000 0.00000 -0.01039 -0.00980 0.52858 D17 1.12532 -0.00006 0.00000 0.00485 0.00586 1.13118 D18 -2.99713 0.00015 0.00000 -0.02230 -0.02141 -3.01854 D19 -1.25823 0.00030 0.00000 -0.00247 -0.00261 -1.26084 D20 -2.06917 -0.00011 0.00000 -0.01008 -0.00941 -2.07859 D21 0.09156 0.00010 0.00000 -0.03723 -0.03668 0.05488 D22 1.83046 0.00025 0.00000 -0.01741 -0.01789 1.81257 D23 -0.29877 -0.00007 0.00000 0.00459 0.00423 -0.29454 D24 2.88192 -0.00005 0.00000 0.00739 0.00723 2.88915 D25 2.77115 -0.00002 0.00000 0.02364 0.02339 2.79454 D26 -0.33134 0.00000 0.00000 0.02645 0.02640 -0.30495 D27 -3.03812 0.00040 0.00000 0.02848 0.02928 -3.00885 D28 -1.08549 0.00045 0.00000 -0.03446 -0.03172 -1.11720 D29 0.19352 -0.00015 0.00000 0.03459 0.03466 0.22818 D30 0.17775 0.00029 0.00000 0.00884 0.00943 0.18718 D31 2.13038 0.00034 0.00000 -0.05410 -0.05156 2.07882 D32 -2.87379 -0.00026 0.00000 0.01495 0.01482 -2.85898 D33 0.02750 -0.00003 0.00000 -0.00172 -0.00164 0.02586 D34 -3.11131 0.00000 0.00000 -0.00156 -0.00141 -3.11273 D35 3.12821 -0.00005 0.00000 -0.00468 -0.00481 3.12340 D36 -0.01060 -0.00003 0.00000 -0.00451 -0.00459 -0.01519 D37 0.28401 0.00000 0.00000 0.18866 0.18834 0.47235 D38 -1.85684 -0.00007 0.00000 0.22421 0.22447 -1.63237 D39 2.60813 0.00012 0.00000 0.17179 0.17176 2.77989 D40 0.46728 0.00004 0.00000 0.20734 0.20789 0.67517 D41 -1.78564 0.00018 0.00000 0.18750 0.18745 -1.59819 D42 2.35670 0.00010 0.00000 0.22305 0.22358 2.58028 D43 1.36554 -0.00006 0.00000 0.18792 0.18514 1.55068 D44 -2.69482 0.00007 0.00000 0.15429 0.15426 -2.54056 D45 -0.74787 -0.00018 0.00000 0.16303 0.16255 -0.58532 D46 -0.73413 -0.00107 0.00000 -0.18158 -0.17505 -0.90917 D47 1.05287 -0.00022 0.00000 -0.20427 -0.20309 0.84978 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.486095 0.001800 NO RMS Displacement 0.081196 0.001200 NO Predicted change in Energy=-2.062342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968190 -0.920377 -0.141700 2 6 0 -1.738024 -1.463934 -0.341725 3 6 0 -0.525858 -0.678210 -0.197969 4 6 0 -0.722496 0.774235 -0.200394 5 6 0 -2.033881 1.290330 0.179515 6 6 0 -3.118427 0.477481 0.192784 7 1 0 1.133403 -1.922619 -0.760254 8 1 0 -3.873990 -1.529047 -0.206335 9 1 0 -1.610537 -2.525786 -0.559820 10 6 0 0.710498 -1.295751 0.005194 11 6 0 0.260856 1.629204 -0.603682 12 1 0 -2.107270 2.355107 0.409508 13 1 0 -4.110969 0.844394 0.446678 14 1 0 0.176167 2.708212 -0.498527 15 8 0 1.897438 1.163111 1.098153 16 16 0 2.634048 0.055557 0.488852 17 8 0 3.093530 0.173949 -0.880920 18 1 0 1.158622 1.307768 -1.134919 19 1 0 0.884699 -1.739847 0.974361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359696 0.000000 3 C 2.454954 1.451680 0.000000 4 C 2.813947 2.461843 1.465697 0.000000 5 C 2.421433 2.818722 2.508341 1.459594 0.000000 6 C 1.445150 2.441374 2.865261 2.446045 1.355411 7 H 4.267337 2.937797 2.148922 3.321268 4.608458 8 H 1.093220 2.141243 3.454560 3.903468 3.388771 9 H 2.143685 1.091489 2.172787 3.436269 3.910061 10 C 3.700707 2.478690 1.396858 2.525982 3.774894 11 C 4.140112 3.692106 2.471372 1.364036 2.448275 12 H 3.431298 3.909701 3.474320 2.188317 1.091802 13 H 2.183242 3.403061 3.948026 3.450416 2.141152 14 H 4.814662 4.592986 3.471458 2.153310 2.711907 15 O 5.436221 4.710754 3.307984 2.949832 4.039226 16 S 5.721461 4.702523 3.315892 3.501135 4.838379 17 O 6.203906 5.130040 3.780551 3.922437 5.353612 18 H 4.793923 4.086814 2.767572 2.167164 3.452552 19 H 4.094127 2.947353 2.119222 3.206827 4.281572 6 7 8 9 10 6 C 0.000000 7 H 4.974617 0.000000 8 H 2.180901 5.053287 0.000000 9 H 3.443800 2.816592 2.498331 0.000000 10 C 4.223768 1.075975 4.595292 2.686900 0.000000 11 C 3.657919 3.660778 5.218179 4.557190 3.021303 12 H 2.143568 5.492653 4.311289 5.000945 4.629476 13 H 1.088222 6.051155 2.473016 4.315473 5.293550 14 H 4.038368 4.735967 5.868860 5.530895 4.070745 15 O 5.142828 3.682275 6.500676 5.353758 2.940984 16 S 5.775521 2.779456 6.734153 5.077356 2.400000 17 O 6.311369 2.872673 7.204276 5.433224 2.936674 18 H 4.554703 3.252139 5.851237 4.763939 2.877322 19 H 4.642459 1.761860 4.907505 3.032757 1.080209 11 12 13 14 15 11 C 0.000000 12 H 2.676099 0.000000 13 H 4.564212 2.509670 0.000000 14 H 1.087422 2.482599 4.769357 0.000000 15 O 2.406635 4.234710 6.052021 2.810605 0.000000 16 S 3.049924 5.270134 6.791118 3.748689 1.463051 17 O 3.196666 5.785410 7.356413 3.883261 2.515116 18 H 1.091567 3.761412 5.521300 1.825227 2.356563 19 H 3.772255 5.102899 5.649199 4.738844 3.077033 16 17 18 19 16 S 0.000000 17 O 1.449625 0.000000 18 H 2.526172 2.256973 0.000000 19 H 2.553315 3.461736 3.716457 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 3.191653 -0.779887 -0.037898 2 6 0 2.017277 -1.442476 0.137003 3 6 0 0.741430 -0.750421 0.111552 4 6 0 0.820600 0.705229 0.263488 5 6 0 2.071536 1.366126 -0.095381 6 6 0 3.216726 0.652834 -0.225355 7 1 0 -0.790823 -2.181233 0.583616 8 1 0 4.145213 -1.313917 -0.063704 9 1 0 1.983610 -2.528186 0.244002 10 6 0 -0.447842 -1.444896 -0.122001 11 6 0 -0.212979 1.428161 0.782795 12 1 0 2.050648 2.451438 -0.212395 13 1 0 4.166648 1.126053 -0.466059 14 1 0 -0.219211 2.515534 0.791063 15 8 0 -1.867653 1.006179 -0.913045 16 16 0 -2.490148 -0.216575 -0.405219 17 8 0 -2.907488 -0.280282 0.981570 18 1 0 -1.062054 0.979093 1.301377 19 1 0 -0.620937 -1.798763 -1.127818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3010180 0.5973621 0.5208673 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 333.2843199828 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.015115 -0.000109 -0.006141 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610729828459E-01 A.U. after 21 cycles NFock= 20 Conv=0.57D-08 -V/T= 1.0018 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 -0.001302712 0.001158391 0.000466322 2 6 0.001911200 -0.000530596 -0.000518289 3 6 0.001055574 0.000766756 0.000492982 4 6 0.001389128 0.000668507 -0.000450080 5 6 0.001819182 0.000818331 -0.000572603 6 6 -0.001286263 -0.001528379 -0.000207845 7 1 -0.000449147 -0.000439090 -0.000115483 8 1 0.000023883 0.000030101 0.000012819 9 1 -0.000053809 -0.000020633 0.000033265 10 6 0.015254818 0.011221504 0.003672092 11 6 -0.000581319 -0.000987189 0.004899263 12 1 0.000014613 -0.000085055 0.000139617 13 1 -0.000000206 -0.000018509 -0.000010580 14 1 -0.000227037 -0.000133310 -0.000284059 15 8 -0.002095253 0.001899086 -0.002577773 16 16 -0.016911002 -0.012947709 -0.002693443 17 8 0.000911109 -0.000048239 -0.000686093 18 1 0.000162756 -0.000172521 -0.001405632 19 1 0.000364486 0.000348554 -0.000194477 ------------------------------------------------------------------- Cartesian Forces: Max 0.016911002 RMS 0.003968064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019402294 RMS 0.002067130 Search for a saddle point. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 27 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04959 0.00253 0.00518 0.00865 0.01032 Eigenvalues --- 0.01172 0.01673 0.01860 0.01902 0.02309 Eigenvalues --- 0.02515 0.02608 0.02822 0.03015 0.04117 Eigenvalues --- 0.04507 0.05189 0.05267 0.05802 0.06765 Eigenvalues --- 0.07680 0.08471 0.09360 0.10083 0.10906 Eigenvalues --- 0.10922 0.11075 0.11969 0.15036 0.15230 Eigenvalues --- 0.16027 0.23655 0.23923 0.25317 0.25646 Eigenvalues --- 0.26331 0.26397 0.27492 0.28079 0.31807 Eigenvalues --- 0.36114 0.40495 0.46233 0.47920 0.51296 Eigenvalues --- 0.52645 0.54358 0.60515 0.718191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 A24 1 0.46910 0.41659 0.40726 0.35475 0.27485 A22 D18 D14 D41 D39 1 -0.18782 0.16741 -0.13408 -0.12977 -0.10611 RFO step: Lambda0=9.561925764D-06 Lambda=-6.67271642D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05054167 RMS(Int)= 0.00274386 Iteration 2 RMS(Cart)= 0.00265788 RMS(Int)= 0.00067273 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00067272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067272 Iteration 1 RMS(Cart)= 0.00005602 RMS(Int)= 0.00001326 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56945 0.00143 0.00000 0.00185 0.00193 2.57138 R2 2.73094 -0.00069 0.00000 -0.00179 -0.00160 2.72934 R3 2.06589 -0.00004 0.00000 -0.00022 -0.00022 2.06567 R4 2.74328 -0.00043 0.00000 0.00129 0.00119 2.74447 R5 2.06261 0.00001 0.00000 -0.00016 -0.00016 2.06246 R6 2.76977 -0.00075 0.00000 -0.00068 -0.00040 2.76937 R7 2.63968 -0.00053 0.00000 -0.00603 -0.00565 2.63403 R8 2.75823 -0.00070 0.00000 -0.00026 -0.00035 2.75788 R9 2.57765 -0.00337 0.00000 -0.00590 -0.00554 2.57211 R10 2.56136 0.00153 0.00000 0.00222 0.00231 2.56366 R11 2.06321 -0.00005 0.00000 -0.00041 -0.00041 2.06280 R12 2.05644 -0.00001 0.00000 -0.00015 -0.00015 2.05629 R13 2.03330 0.00016 0.00000 0.00232 0.00232 2.03561 R14 4.53534 -0.01940 0.00000 0.00000 0.00000 4.53534 R15 2.04130 -0.00026 0.00000 -0.00080 -0.00080 2.04050 R16 2.05493 -0.00014 0.00000 -0.00131 -0.00131 2.05362 R17 4.54788 -0.00337 0.00000 0.00000 0.00000 4.54788 R18 2.06276 0.00087 0.00000 0.00235 0.00235 2.06511 R19 2.76477 0.00134 0.00000 -0.00127 -0.00149 2.76328 R20 2.73940 0.00093 0.00000 -0.00398 -0.00398 2.73541 A1 2.11155 -0.00006 0.00000 -0.00030 -0.00022 2.11133 A2 2.11572 0.00005 0.00000 -0.00035 -0.00039 2.11533 A3 2.05567 0.00002 0.00000 0.00067 0.00063 2.05630 A4 2.12295 -0.00006 0.00000 0.00095 0.00073 2.12368 A5 2.12231 -0.00004 0.00000 -0.00144 -0.00134 2.12097 A6 2.03623 0.00009 0.00000 0.00047 0.00058 2.03681 A7 2.00884 -0.00003 0.00000 -0.00191 -0.00178 2.00706 A8 2.11085 -0.00088 0.00000 -0.00627 -0.00559 2.10527 A9 2.16166 0.00090 0.00000 0.00864 0.00780 2.16946 A10 2.06065 0.00058 0.00000 0.00029 0.00032 2.06097 A11 2.12339 -0.00099 0.00000 0.00221 0.00164 2.12503 A12 2.09791 0.00041 0.00000 -0.00308 -0.00261 2.09530 A13 2.10530 -0.00022 0.00000 0.00039 0.00020 2.10549 A14 2.04886 0.00013 0.00000 0.00048 0.00057 2.04943 A15 2.12823 0.00009 0.00000 -0.00076 -0.00067 2.12757 A16 2.08821 -0.00025 0.00000 -0.00082 -0.00072 2.08748 A17 2.06571 0.00010 0.00000 0.00103 0.00098 2.06668 A18 2.12927 0.00014 0.00000 -0.00020 -0.00025 2.12901 A19 2.09668 -0.00024 0.00000 -0.00139 -0.00125 2.09544 A20 2.08263 0.00096 0.00000 0.01943 0.01774 2.10038 A21 2.04315 -0.00017 0.00000 0.00592 0.00627 2.04942 A22 1.72782 0.00010 0.00000 0.00221 0.00297 1.73079 A23 1.91279 0.00008 0.00000 -0.00742 -0.00752 1.90527 A24 1.49214 -0.00074 0.00000 -0.02404 -0.02369 1.46845 A25 2.13792 0.00079 0.00000 0.00460 0.00475 2.14267 A26 1.73126 -0.00193 0.00000 0.02811 0.02681 1.75808 A27 2.15584 -0.00087 0.00000 -0.00648 -0.00661 2.14923 A28 1.74848 0.00144 0.00000 0.00891 0.00967 1.75815 A29 1.98593 0.00005 0.00000 0.00167 0.00168 1.98760 A30 1.29514 0.00082 0.00000 -0.04048 -0.04051 1.25463 A31 1.76654 0.00005 0.00000 0.07027 0.06680 1.83334 A32 1.67764 0.00113 0.00000 0.02934 0.02562 1.70326 A33 1.68062 0.00047 0.00000 0.00138 0.00081 1.68143 A34 2.08435 -0.00020 0.00000 0.01592 0.01633 2.10068 D1 0.02609 0.00001 0.00000 0.00091 0.00087 0.02696 D2 3.10311 -0.00008 0.00000 0.00032 0.00018 3.10329 D3 -3.09156 0.00003 0.00000 -0.00009 -0.00005 -3.09161 D4 -0.01454 -0.00007 0.00000 -0.00068 -0.00073 -0.01527 D5 0.11398 -0.00001 0.00000 -0.00007 0.00001 0.11399 D6 -3.03050 -0.00002 0.00000 0.00063 0.00069 -3.02981 D7 -3.05075 -0.00003 0.00000 0.00088 0.00088 -3.04987 D8 0.08795 -0.00003 0.00000 0.00158 0.00156 0.08951 D9 -0.28564 -0.00006 0.00000 -0.00287 -0.00296 -0.28859 D10 2.79344 -0.00023 0.00000 0.00540 0.00512 2.79856 D11 2.91750 0.00004 0.00000 -0.00224 -0.00224 2.91526 D12 -0.28661 -0.00013 0.00000 0.00603 0.00584 -0.28077 D13 0.41070 0.00022 0.00000 0.00408 0.00433 0.41503 D14 -2.67758 0.00017 0.00000 0.01673 0.01692 -2.66066 D15 -2.66633 0.00047 0.00000 -0.00384 -0.00353 -2.66985 D16 0.52858 0.00042 0.00000 0.00882 0.00906 0.53764 D17 1.13118 -0.00046 0.00000 -0.00435 -0.00390 1.12728 D18 -3.01854 0.00044 0.00000 0.01787 0.01826 -3.00028 D19 -1.26084 -0.00004 0.00000 0.00258 0.00254 -1.25831 D20 -2.07859 -0.00069 0.00000 0.00421 0.00454 -2.07404 D21 0.05488 0.00021 0.00000 0.02642 0.02670 0.08158 D22 1.81257 -0.00027 0.00000 0.01113 0.01098 1.82356 D23 -0.29454 -0.00015 0.00000 -0.00392 -0.00409 -0.29863 D24 2.88915 -0.00016 0.00000 -0.00676 -0.00683 2.88232 D25 2.79454 -0.00015 0.00000 -0.01622 -0.01632 2.77822 D26 -0.30495 -0.00015 0.00000 -0.01905 -0.01907 -0.32401 D27 -3.00885 0.00023 0.00000 -0.02067 -0.02031 -3.02916 D28 -1.11720 0.00092 0.00000 0.01257 0.01365 -1.10355 D29 0.22818 0.00065 0.00000 -0.01802 -0.01797 0.21021 D30 0.18718 0.00018 0.00000 -0.00786 -0.00757 0.17960 D31 2.07882 0.00087 0.00000 0.02538 0.02639 2.10521 D32 -2.85898 0.00060 0.00000 -0.00521 -0.00523 -2.86421 D33 0.02586 -0.00002 0.00000 0.00143 0.00147 0.02733 D34 -3.11273 -0.00002 0.00000 0.00070 0.00076 -3.11196 D35 3.12340 -0.00001 0.00000 0.00443 0.00437 3.12778 D36 -0.01519 -0.00001 0.00000 0.00370 0.00367 -0.01152 D37 0.47235 -0.00063 0.00000 -0.11898 -0.11889 0.35346 D38 -1.63237 -0.00073 0.00000 -0.14116 -0.14102 -1.77339 D39 2.77989 -0.00018 0.00000 -0.10481 -0.10463 2.67526 D40 0.67517 -0.00028 0.00000 -0.12699 -0.12675 0.54842 D41 -1.59819 -0.00021 0.00000 -0.11576 -0.11564 -1.71383 D42 2.58028 -0.00031 0.00000 -0.13794 -0.13777 2.44251 D43 1.55068 -0.00120 0.00000 -0.10788 -0.10855 1.44213 D44 -2.54056 -0.00054 0.00000 -0.09059 -0.09047 -2.63102 D45 -0.58532 -0.00076 0.00000 -0.09412 -0.09426 -0.67958 D46 -0.90917 -0.00049 0.00000 0.10082 0.10343 -0.80574 D47 0.84978 0.00068 0.00000 0.12333 0.12392 0.97370 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.292348 0.001800 NO RMS Displacement 0.050273 0.001200 NO Predicted change in Energy=-3.799464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970620 -0.923415 -0.142065 2 6 0 -1.735376 -1.456155 -0.346795 3 6 0 -0.528249 -0.662557 -0.197618 4 6 0 -0.737371 0.787926 -0.193083 5 6 0 -2.051610 1.291404 0.193119 6 6 0 -3.131345 0.470097 0.201892 7 1 0 1.126951 -1.898214 -0.781457 8 1 0 -3.871306 -1.538933 -0.211187 9 1 0 -1.601058 -2.515522 -0.572333 10 6 0 0.707396 -1.278632 -0.006569 11 6 0 0.228704 1.652258 -0.608096 12 1 0 -2.132344 2.352947 0.434300 13 1 0 -4.125932 0.828354 0.459776 14 1 0 0.131478 2.730797 -0.517123 15 8 0 1.947518 1.218252 1.019543 16 16 0 2.645992 0.031870 0.526749 17 8 0 3.218150 0.019245 -0.802830 18 1 0 1.127868 1.332446 -1.140505 19 1 0 0.890771 -1.738393 0.953081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360718 0.000000 3 C 2.456890 1.452312 0.000000 4 C 2.814017 2.460802 1.465488 0.000000 5 C 2.421229 2.817906 2.508240 1.459406 0.000000 6 C 1.444304 2.441359 2.866814 2.447067 1.356632 7 H 4.260181 2.928697 2.146486 3.322232 4.607245 8 H 1.093103 2.141830 3.456045 3.903351 3.389036 9 H 2.143743 1.091406 2.173663 3.435485 3.909169 10 C 3.697612 2.472732 1.393867 2.528399 3.775854 11 C 4.133636 3.686207 2.469785 1.361105 2.443766 12 H 3.430664 3.908575 3.473573 2.188344 1.091586 13 H 2.183038 3.403572 3.949470 3.451117 2.142040 14 H 4.808009 4.587453 3.471624 2.152823 2.709644 15 O 5.488547 4.752162 3.338914 2.977293 4.084281 16 S 5.736394 4.708895 3.329076 3.540752 4.874957 17 O 6.294926 5.188660 3.855728 4.075391 5.511867 18 H 4.783660 4.074855 2.758949 2.161765 3.448089 19 H 4.095592 2.943805 2.120177 3.216649 4.291250 6 7 8 9 10 6 C 0.000000 7 H 4.970810 0.000000 8 H 2.180453 5.043497 0.000000 9 H 3.443127 2.804787 2.497635 0.000000 10 C 4.223439 1.077200 4.590657 2.679355 0.000000 11 C 3.652878 3.666435 5.210693 4.551889 3.030032 12 H 2.144095 5.493036 4.311308 4.999757 4.631075 13 H 1.088144 6.047116 2.473676 4.315293 5.293196 14 H 4.034076 4.742213 5.860586 5.525269 4.082630 15 O 5.198379 3.691787 6.555568 5.391431 2.970730 16 S 5.803034 2.782825 6.744416 5.072930 2.400000 17 O 6.444286 2.837291 7.282743 5.450040 2.936393 18 H 4.548250 3.250551 5.839537 4.751496 2.877557 19 H 4.649638 1.757824 4.906392 3.023248 1.079785 11 12 13 14 15 11 C 0.000000 12 H 2.674342 0.000000 13 H 4.558731 2.509866 0.000000 14 H 1.086727 2.484526 4.764364 0.000000 15 O 2.406634 4.274964 6.111641 2.819067 0.000000 16 S 3.123589 5.313044 6.818932 3.833622 1.462263 17 O 3.411955 5.966946 7.495624 4.118457 2.524514 18 H 1.092811 3.761704 5.515200 1.826686 2.313153 19 H 3.791058 5.113455 5.656753 4.765678 3.140522 16 17 18 19 16 S 0.000000 17 O 1.447517 0.000000 18 H 2.603063 2.491546 0.000000 19 H 2.529109 3.404292 3.724161 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 3.194081 -0.817882 -0.048898 2 6 0 2.005929 -1.455588 0.133253 3 6 0 0.743836 -0.737319 0.112720 4 6 0 0.855813 0.715896 0.265303 5 6 0 2.117555 1.350189 -0.102862 6 6 0 3.248283 0.612923 -0.238301 7 1 0 -0.801469 -2.143310 0.605289 8 1 0 4.135678 -1.372334 -0.078110 9 1 0 1.951218 -2.540191 0.241927 10 6 0 -0.454696 -1.413971 -0.107573 11 6 0 -0.148526 1.458960 0.805455 12 1 0 2.118083 2.434905 -0.225137 13 1 0 4.206001 1.066578 -0.485342 14 1 0 -0.126795 2.545102 0.833753 15 8 0 -1.897200 1.087423 -0.805753 16 16 0 -2.495472 -0.192321 -0.428208 17 8 0 -3.012964 -0.391918 0.908830 18 1 0 -1.002897 1.019825 1.326460 19 1 0 -0.644608 -1.776721 -1.106714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3040667 0.5876810 0.5095992 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 332.2182977648 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009769 0.000307 0.003887 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608417598484E-01 A.U. after 21 cycles NFock= 20 Conv=0.41D-08 -V/T= 1.0018 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 0.000060139 -0.000066050 -0.000032903 2 6 -0.000145008 0.000086679 0.000014326 3 6 -0.000025836 -0.000222347 0.000047010 4 6 -0.000217523 -0.000167794 0.000101738 5 6 -0.000176477 -0.000084475 0.000049140 6 6 0.000082850 0.000102654 0.000014728 7 1 -0.000019763 0.000111770 -0.000019914 8 1 -0.000010182 -0.000008995 0.000007903 9 1 0.000024313 -0.000009042 0.000010530 10 6 0.015353088 0.010545293 0.004257338 11 6 0.003788087 -0.000868578 0.002748148 12 1 -0.000004856 0.000016777 -0.000003227 13 1 -0.000006662 0.000007038 -0.000009205 14 1 0.000029361 0.000018734 0.000051938 15 8 -0.003367146 0.000905919 -0.003140905 16 16 -0.015315123 -0.010354970 -0.004490810 17 8 -0.000145916 0.000045402 0.000142122 18 1 0.000079404 0.000025888 0.000265703 19 1 0.000017250 -0.000083902 -0.000013661 ------------------------------------------------------------------- Cartesian Forces: Max 0.015353088 RMS 0.003680324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018170693 RMS 0.001919639 Search for a saddle point. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04696 0.00309 0.00667 0.00839 0.01034 Eigenvalues --- 0.01183 0.01678 0.01858 0.01933 0.02311 Eigenvalues --- 0.02526 0.02614 0.02822 0.03016 0.04093 Eigenvalues --- 0.04578 0.05208 0.05455 0.05809 0.06626 Eigenvalues --- 0.07629 0.08300 0.09443 0.10100 0.10908 Eigenvalues --- 0.10922 0.11077 0.11993 0.15014 0.15235 Eigenvalues --- 0.16024 0.23663 0.23925 0.25317 0.25649 Eigenvalues --- 0.26330 0.26398 0.27491 0.28079 0.31826 Eigenvalues --- 0.36203 0.40503 0.46298 0.47976 0.51316 Eigenvalues --- 0.52646 0.54435 0.60600 0.718661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D17 D22 D20 A24 1 0.46991 0.41895 0.40396 0.35300 0.28285 A22 D18 D14 D41 D39 1 -0.19642 0.15595 -0.13892 -0.12496 -0.10377 RFO step: Lambda0=1.383922282D-07 Lambda=-9.03690903D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00416878 RMS(Int)= 0.00001480 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57138 0.00002 0.00000 -0.00001 -0.00001 2.57137 R2 2.72934 0.00014 0.00000 0.00006 0.00006 2.72940 R3 2.06567 0.00001 0.00000 0.00006 0.00006 2.06573 R4 2.74447 0.00002 0.00000 -0.00030 -0.00030 2.74417 R5 2.06246 0.00001 0.00000 0.00006 0.00006 2.06252 R6 2.76937 -0.00051 0.00000 0.00009 0.00009 2.76946 R7 2.63403 0.00031 0.00000 0.00007 0.00007 2.63410 R8 2.75788 0.00002 0.00000 -0.00009 -0.00009 2.75779 R9 2.57211 -0.00028 0.00000 0.00069 0.00070 2.57281 R10 2.56366 -0.00009 0.00000 -0.00009 -0.00009 2.56358 R11 2.06280 0.00002 0.00000 0.00008 0.00008 2.06288 R12 2.05629 0.00001 0.00000 0.00003 0.00003 2.05633 R13 2.03561 -0.00006 0.00000 -0.00003 -0.00003 2.03558 R14 4.53534 -0.01817 0.00000 0.00000 0.00000 4.53534 R15 2.04050 0.00003 0.00000 -0.00008 -0.00008 2.04042 R16 2.05362 0.00002 0.00000 0.00023 0.00023 2.05385 R17 4.54788 -0.00536 0.00000 0.00000 0.00000 4.54788 R18 2.06511 -0.00007 0.00000 -0.00026 -0.00026 2.06486 R19 2.76328 0.00006 0.00000 0.00054 0.00054 2.76382 R20 2.73541 -0.00019 0.00000 0.00021 0.00021 2.73562 A1 2.11133 0.00003 0.00000 0.00005 0.00005 2.11138 A2 2.11533 -0.00002 0.00000 -0.00004 -0.00004 2.11529 A3 2.05630 -0.00002 0.00000 -0.00001 -0.00001 2.05629 A4 2.12368 -0.00004 0.00000 -0.00001 -0.00001 2.12366 A5 2.12097 0.00005 0.00000 0.00019 0.00019 2.12116 A6 2.03681 0.00000 0.00000 -0.00020 -0.00020 2.03661 A7 2.00706 -0.00011 0.00000 0.00018 0.00018 2.00724 A8 2.10527 0.00038 0.00000 0.00154 0.00154 2.10681 A9 2.16946 -0.00027 0.00000 -0.00163 -0.00163 2.16783 A10 2.06097 0.00035 0.00000 0.00018 0.00018 2.06115 A11 2.12503 -0.00125 0.00000 -0.00104 -0.00104 2.12399 A12 2.09530 0.00091 0.00000 0.00084 0.00084 2.09615 A13 2.10549 -0.00021 0.00000 -0.00008 -0.00008 2.10542 A14 2.04943 0.00011 0.00000 0.00007 0.00007 2.04950 A15 2.12757 0.00010 0.00000 0.00001 0.00001 2.12757 A16 2.08748 -0.00003 0.00000 0.00009 0.00009 2.08758 A17 2.06668 0.00002 0.00000 -0.00003 -0.00003 2.06666 A18 2.12901 0.00001 0.00000 -0.00006 -0.00006 2.12895 A19 2.09544 -0.00034 0.00000 -0.00184 -0.00184 2.09359 A20 2.10038 0.00121 0.00000 -0.00012 -0.00012 2.10025 A21 2.04942 -0.00003 0.00000 0.00108 0.00108 2.05050 A22 1.73079 -0.00047 0.00000 0.00088 0.00089 1.73168 A23 1.90527 0.00008 0.00000 0.00020 0.00020 1.90546 A24 1.46845 -0.00043 0.00000 0.00055 0.00055 1.46899 A25 2.14267 0.00035 0.00000 -0.00068 -0.00068 2.14199 A26 1.75808 -0.00126 0.00000 0.00067 0.00067 1.75874 A27 2.14923 -0.00028 0.00000 0.00126 0.00125 2.15048 A28 1.75815 0.00072 0.00000 -0.00208 -0.00208 1.75608 A29 1.98760 -0.00002 0.00000 -0.00041 -0.00041 1.98719 A30 1.25463 0.00008 0.00000 -0.00015 -0.00015 1.25449 A31 1.83334 -0.00092 0.00000 -0.00654 -0.00655 1.82679 A32 1.70326 0.00160 0.00000 0.00026 0.00025 1.70351 A33 1.68143 -0.00003 0.00000 -0.00105 -0.00105 1.68037 A34 2.10068 -0.00027 0.00000 -0.00189 -0.00189 2.09879 D1 0.02696 0.00001 0.00000 0.00033 0.00033 0.02728 D2 3.10329 0.00000 0.00000 -0.00008 -0.00007 3.10322 D3 -3.09161 0.00000 0.00000 0.00044 0.00044 -3.09116 D4 -0.01527 -0.00001 0.00000 0.00004 0.00004 -0.01523 D5 0.11399 -0.00001 0.00000 -0.00084 -0.00084 0.11316 D6 -3.02981 -0.00003 0.00000 -0.00095 -0.00095 -3.03077 D7 -3.04987 0.00000 0.00000 -0.00095 -0.00095 -3.05082 D8 0.08951 -0.00002 0.00000 -0.00107 -0.00107 0.08844 D9 -0.28859 0.00000 0.00000 0.00066 0.00066 -0.28793 D10 2.79856 0.00001 0.00000 0.00229 0.00229 2.80085 D11 2.91526 0.00001 0.00000 0.00103 0.00103 2.91629 D12 -0.28077 0.00001 0.00000 0.00266 0.00266 -0.27811 D13 0.41503 0.00007 0.00000 -0.00112 -0.00112 0.41392 D14 -2.66066 -0.00006 0.00000 -0.00079 -0.00079 -2.66145 D15 -2.66985 0.00004 0.00000 -0.00293 -0.00292 -2.67278 D16 0.53764 -0.00009 0.00000 -0.00260 -0.00260 0.53504 D17 1.12728 -0.00011 0.00000 -0.00142 -0.00142 1.12586 D18 -3.00028 0.00008 0.00000 -0.00214 -0.00214 -3.00242 D19 -1.25831 0.00026 0.00000 -0.00076 -0.00076 -1.25907 D20 -2.07404 -0.00009 0.00000 0.00044 0.00044 -2.07361 D21 0.08158 0.00010 0.00000 -0.00029 -0.00028 0.08130 D22 1.82356 0.00027 0.00000 0.00110 0.00110 1.82465 D23 -0.29863 -0.00005 0.00000 0.00070 0.00070 -0.29793 D24 2.88232 -0.00004 0.00000 0.00083 0.00083 2.88315 D25 2.77822 -0.00001 0.00000 0.00031 0.00031 2.77854 D26 -0.32401 0.00000 0.00000 0.00044 0.00044 -0.32357 D27 -3.02916 0.00038 0.00000 0.00097 0.00097 -3.02819 D28 -1.10355 0.00049 0.00000 -0.00146 -0.00146 -1.10501 D29 0.21021 -0.00021 0.00000 -0.00118 -0.00118 0.20903 D30 0.17960 0.00026 0.00000 0.00132 0.00132 0.18093 D31 2.10521 0.00038 0.00000 -0.00110 -0.00110 2.10411 D32 -2.86421 -0.00032 0.00000 -0.00083 -0.00083 -2.86504 D33 0.02733 -0.00003 0.00000 0.00030 0.00030 0.02764 D34 -3.11196 -0.00001 0.00000 0.00043 0.00043 -3.11154 D35 3.12778 -0.00004 0.00000 0.00017 0.00017 3.12795 D36 -0.01152 -0.00002 0.00000 0.00029 0.00029 -0.01123 D37 0.35346 0.00000 0.00000 0.00697 0.00697 0.36043 D38 -1.77339 -0.00005 0.00000 0.00910 0.00910 -1.76428 D39 2.67526 0.00001 0.00000 0.00516 0.00517 2.68043 D40 0.54842 -0.00004 0.00000 0.00730 0.00730 0.55571 D41 -1.71383 0.00006 0.00000 0.00539 0.00539 -1.70844 D42 2.44251 0.00000 0.00000 0.00752 0.00752 2.45003 D43 1.44213 -0.00028 0.00000 0.00682 0.00682 1.44895 D44 -2.63102 -0.00011 0.00000 0.00555 0.00555 -2.62548 D45 -0.67958 -0.00032 0.00000 0.00568 0.00568 -0.67390 D46 -0.80574 -0.00102 0.00000 -0.00550 -0.00548 -0.81122 D47 0.97370 -0.00013 0.00000 -0.00707 -0.00707 0.96663 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.021306 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-4.437714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971169 -0.923289 -0.142222 2 6 0 -1.736093 -1.456999 -0.345398 3 6 0 -0.528732 -0.664104 -0.195926 4 6 0 -0.736799 0.786580 -0.192002 5 6 0 -2.051159 1.291329 0.191948 6 6 0 -3.131402 0.470758 0.199932 7 1 0 1.125455 -1.898143 -0.782027 8 1 0 -3.872158 -1.538439 -0.211158 9 1 0 -1.602015 -2.516736 -0.569497 10 6 0 0.707726 -1.278938 -0.005875 11 6 0 0.231568 1.649240 -0.606363 12 1 0 -2.131554 2.353198 0.431993 13 1 0 -4.126170 0.830038 0.455765 14 1 0 0.135759 2.728000 -0.515059 15 8 0 1.947097 1.216838 1.025163 16 16 0 2.645784 0.034041 0.523290 17 8 0 3.208397 0.030519 -0.810531 18 1 0 1.131722 1.328786 -1.136429 19 1 0 0.893363 -1.738906 0.953193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360713 0.000000 3 C 2.456737 1.452152 0.000000 4 C 2.813990 2.460847 1.465535 0.000000 5 C 2.421285 2.818034 2.508376 1.459360 0.000000 6 C 1.444337 2.441417 2.866794 2.446933 1.356586 7 H 4.259345 2.928090 2.145390 3.320219 4.605674 8 H 1.093135 2.141828 3.455893 3.903404 3.389118 9 H 2.143880 1.091439 2.173416 3.435549 3.909333 10 C 3.698559 2.473708 1.393903 2.527382 3.775825 11 C 4.134108 3.686259 2.469428 1.361473 2.444635 12 H 3.430749 3.908750 3.473821 2.188379 1.091628 13 H 2.183065 3.403655 3.949522 3.450990 2.141976 14 H 4.808733 4.587682 3.471277 2.152866 2.710441 15 O 5.489286 4.753286 3.340468 2.978239 4.084831 16 S 5.736685 4.709423 3.328999 3.538337 4.873586 17 O 6.288356 5.184307 3.850503 4.064330 5.500685 18 H 4.784767 4.075621 2.759214 2.162706 3.449162 19 H 4.098752 2.946158 2.120855 3.216673 4.293254 6 7 8 9 10 6 C 0.000000 7 H 4.969584 0.000000 8 H 2.180501 5.042957 0.000000 9 H 3.443278 2.804803 2.497803 0.000000 10 C 4.224062 1.077184 4.591821 2.680432 0.000000 11 C 3.653559 3.662488 5.211338 4.551784 3.026803 12 H 2.144092 5.491435 4.311402 4.999965 4.630945 13 H 1.088162 6.046046 2.473660 4.315486 5.294095 14 H 4.034934 4.738351 5.861591 5.525403 4.079456 15 O 5.198923 3.693797 6.556201 5.392468 2.971191 16 S 5.802686 2.783629 6.745049 5.073899 2.400000 17 O 6.434897 2.838873 7.277028 5.448548 2.935218 18 H 4.549318 3.246338 5.840883 4.752133 2.873699 19 H 4.652822 1.757899 4.909796 3.024982 1.079742 11 12 13 14 15 11 C 0.000000 12 H 2.675460 0.000000 13 H 4.559505 2.509796 0.000000 14 H 1.086848 2.485576 4.765374 0.000000 15 O 2.406635 4.275343 6.112152 2.817240 0.000000 16 S 3.116637 5.311289 6.818910 3.825678 1.462549 17 O 3.394621 5.954308 7.485894 4.099367 2.523490 18 H 1.092675 3.762756 5.516272 1.826429 2.312975 19 H 3.788102 5.115378 5.660620 4.762665 3.138783 16 17 18 19 16 S 0.000000 17 O 1.447627 0.000000 18 H 2.592956 2.470685 0.000000 19 H 2.529652 3.406020 3.719418 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 3.194981 -0.814552 -0.048163 2 6 0 2.007714 -1.454533 0.131731 3 6 0 0.744546 -0.738504 0.110416 4 6 0 0.853620 0.714881 0.263936 5 6 0 2.114854 1.351811 -0.101225 6 6 0 3.247037 0.616644 -0.235454 7 1 0 -0.798238 -2.145054 0.604514 8 1 0 4.137545 -1.367428 -0.077220 9 1 0 1.954508 -2.539410 0.238736 10 6 0 -0.453911 -1.415540 -0.109330 11 6 0 -0.154059 1.454869 0.803017 12 1 0 2.113776 2.436719 -0.222154 13 1 0 4.204488 1.072322 -0.479875 14 1 0 -0.135124 2.541186 0.831233 15 8 0 -1.898582 1.083677 -0.812764 16 16 0 -2.495532 -0.194330 -0.426242 17 8 0 -3.004272 -0.385536 0.915491 18 1 0 -1.009140 1.014147 1.321225 19 1 0 -0.645173 -1.778800 -1.107981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3047378 0.5881049 0.5101714 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 332.2805800079 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 -0.000081 -0.000392 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608361684473E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0018 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 0.000012540 -0.000002688 -0.000013672 2 6 0.000001505 -0.000014989 -0.000011116 3 6 -0.000009483 0.000074809 -0.000012944 4 6 0.000034728 -0.000013777 0.000004923 5 6 -0.000015567 0.000007409 0.000000505 6 6 0.000007889 0.000001733 -0.000000118 7 1 0.000005426 -0.000011919 -0.000025527 8 1 0.000002611 0.000001993 0.000003920 9 1 -0.000009069 0.000001027 0.000000989 10 6 0.015301839 0.010359750 0.004260841 11 6 0.003305259 -0.000830580 0.003090120 12 1 0.000001967 -0.000002263 -0.000002534 13 1 0.000000169 -0.000003142 0.000001599 14 1 -0.000007152 -0.000010435 -0.000016733 15 8 -0.003246868 0.000726748 -0.003104441 16 16 -0.015381088 -0.010330150 -0.004255985 17 8 -0.000050592 0.000020823 0.000048863 18 1 -0.000011184 -0.000010002 0.000037197 19 1 0.000057070 0.000035654 -0.000005886 ------------------------------------------------------------------- Cartesian Forces: Max 0.015381088 RMS 0.003658495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018194105 RMS 0.001914537 Search for a saddle point. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04825 0.00155 0.00667 0.00901 0.01016 Eigenvalues --- 0.01181 0.01679 0.01837 0.01953 0.02309 Eigenvalues --- 0.02521 0.02609 0.02821 0.03015 0.04076 Eigenvalues --- 0.04536 0.05205 0.05475 0.05795 0.06549 Eigenvalues --- 0.07514 0.08245 0.09431 0.10100 0.10907 Eigenvalues --- 0.10922 0.11077 0.11998 0.15016 0.15240 Eigenvalues --- 0.16026 0.23661 0.23927 0.25310 0.25647 Eigenvalues --- 0.26329 0.26398 0.27492 0.28079 0.31810 Eigenvalues --- 0.36146 0.40519 0.46301 0.47893 0.51334 Eigenvalues --- 0.52646 0.54486 0.60643 0.718851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D22 D17 D20 A24 1 0.47534 0.41291 0.40808 0.34566 0.29012 A22 D18 D41 D14 D39 1 -0.18883 0.15694 -0.13154 -0.13050 -0.11022 RFO step: Lambda0=3.647984043D-08 Lambda=-3.75549587D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00636035 RMS(Int)= 0.00004459 Iteration 2 RMS(Cart)= 0.00004618 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57137 0.00007 0.00000 0.00015 0.00015 2.57152 R2 2.72940 0.00010 0.00000 -0.00025 -0.00024 2.72916 R3 2.06573 0.00000 0.00000 -0.00003 -0.00003 2.06570 R4 2.74417 -0.00001 0.00000 -0.00020 -0.00020 2.74397 R5 2.06252 0.00000 0.00000 -0.00005 -0.00005 2.06247 R6 2.76946 -0.00051 0.00000 -0.00027 -0.00026 2.76920 R7 2.63410 0.00041 0.00000 0.00039 0.00039 2.63449 R8 2.75779 -0.00008 0.00000 -0.00007 -0.00007 2.75772 R9 2.57281 -0.00075 0.00000 0.00005 0.00005 2.57286 R10 2.56358 0.00000 0.00000 0.00017 0.00017 2.56375 R11 2.06288 0.00000 0.00000 -0.00004 -0.00004 2.06284 R12 2.05633 0.00000 0.00000 -0.00001 -0.00001 2.05632 R13 2.03558 0.00003 0.00000 0.00014 0.00014 2.03572 R14 4.53534 -0.01819 0.00000 0.00000 0.00000 4.53534 R15 2.04042 -0.00001 0.00000 -0.00036 -0.00036 2.04006 R16 2.05385 -0.00001 0.00000 -0.00006 -0.00006 2.05379 R17 4.54788 -0.00513 0.00000 0.00000 0.00000 4.54788 R18 2.06486 -0.00002 0.00000 0.00008 0.00008 2.06493 R19 2.76382 0.00004 0.00000 -0.00012 -0.00012 2.76369 R20 2.73562 -0.00006 0.00000 0.00042 0.00042 2.73604 A1 2.11138 0.00005 0.00000 0.00002 0.00002 2.11140 A2 2.11529 -0.00002 0.00000 -0.00005 -0.00005 2.11524 A3 2.05629 -0.00002 0.00000 0.00003 0.00003 2.05632 A4 2.12366 -0.00008 0.00000 -0.00004 -0.00004 2.12362 A5 2.12116 0.00003 0.00000 -0.00026 -0.00026 2.12090 A6 2.03661 0.00005 0.00000 0.00033 0.00033 2.03694 A7 2.00724 -0.00009 0.00000 0.00047 0.00047 2.00770 A8 2.10681 0.00020 0.00000 -0.00072 -0.00071 2.10610 A9 2.16783 -0.00011 0.00000 0.00028 0.00027 2.16809 A10 2.06115 0.00037 0.00000 0.00002 0.00002 2.06117 A11 2.12399 -0.00117 0.00000 0.00052 0.00051 2.12449 A12 2.09615 0.00080 0.00000 -0.00047 -0.00046 2.09568 A13 2.10542 -0.00023 0.00000 0.00009 0.00009 2.10551 A14 2.04950 0.00011 0.00000 0.00000 0.00000 2.04950 A15 2.12757 0.00012 0.00000 -0.00009 -0.00009 2.12748 A16 2.08758 -0.00004 0.00000 0.00003 0.00003 2.08761 A17 2.06666 0.00001 0.00000 0.00001 0.00001 2.06666 A18 2.12895 0.00002 0.00000 -0.00003 -0.00004 2.12891 A19 2.09359 -0.00026 0.00000 -0.00028 -0.00027 2.09332 A20 2.10025 0.00109 0.00000 -0.00386 -0.00389 2.09637 A21 2.05050 -0.00005 0.00000 0.00111 0.00111 2.05161 A22 1.73168 -0.00040 0.00000 0.00194 0.00195 1.73363 A23 1.90546 0.00006 0.00000 0.00082 0.00082 1.90629 A24 1.46899 -0.00046 0.00000 0.00033 0.00034 1.46933 A25 2.14199 0.00040 0.00000 -0.00017 -0.00017 2.14182 A26 1.75874 -0.00139 0.00000 -0.00517 -0.00520 1.75355 A27 2.15048 -0.00037 0.00000 -0.00026 -0.00027 2.15022 A28 1.75608 0.00086 0.00000 0.00071 0.00073 1.75680 A29 1.98719 0.00000 0.00000 0.00026 0.00026 1.98745 A30 1.25449 0.00021 0.00000 0.00732 0.00732 1.26181 A31 1.82679 -0.00069 0.00000 -0.00768 -0.00774 1.81905 A32 1.70351 0.00148 0.00000 -0.00266 -0.00272 1.70079 A33 1.68037 0.00003 0.00000 0.00044 0.00044 1.68081 A34 2.09879 -0.00023 0.00000 -0.00176 -0.00176 2.09704 D1 0.02728 0.00000 0.00000 -0.00070 -0.00070 0.02658 D2 3.10322 -0.00001 0.00000 -0.00020 -0.00020 3.10302 D3 -3.09116 0.00001 0.00000 -0.00055 -0.00055 -3.09171 D4 -0.01523 -0.00001 0.00000 -0.00005 -0.00005 -0.01527 D5 0.11316 0.00001 0.00000 -0.00027 -0.00027 0.11289 D6 -3.03077 -0.00001 0.00000 0.00001 0.00001 -3.03076 D7 -3.05082 0.00000 0.00000 -0.00042 -0.00042 -3.05124 D8 0.08844 -0.00002 0.00000 -0.00014 -0.00014 0.08830 D9 -0.28793 -0.00001 0.00000 0.00161 0.00161 -0.28632 D10 2.80085 -0.00005 0.00000 0.00214 0.00214 2.80299 D11 2.91629 0.00001 0.00000 0.00115 0.00115 2.91745 D12 -0.27811 -0.00004 0.00000 0.00168 0.00168 -0.27643 D13 0.41392 0.00011 0.00000 -0.00170 -0.00170 0.41222 D14 -2.66145 -0.00002 0.00000 -0.00277 -0.00277 -2.66422 D15 -2.67278 0.00014 0.00000 -0.00221 -0.00221 -2.67499 D16 0.53504 0.00001 0.00000 -0.00328 -0.00328 0.53176 D17 1.12586 -0.00011 0.00000 0.00196 0.00196 1.12782 D18 -3.00242 0.00015 0.00000 0.00056 0.00056 -3.00186 D19 -1.25907 0.00019 0.00000 -0.00068 -0.00069 -1.25975 D20 -2.07361 -0.00016 0.00000 0.00254 0.00254 -2.07107 D21 0.08130 0.00010 0.00000 0.00114 0.00114 0.08244 D22 1.82465 0.00014 0.00000 -0.00010 -0.00011 1.82454 D23 -0.29793 -0.00007 0.00000 0.00092 0.00092 -0.29701 D24 2.88315 -0.00006 0.00000 0.00075 0.00075 2.88390 D25 2.77854 -0.00002 0.00000 0.00201 0.00201 2.78055 D26 -0.32357 -0.00001 0.00000 0.00184 0.00184 -0.32173 D27 -3.02819 0.00036 0.00000 0.00107 0.00108 -3.02712 D28 -1.10501 0.00057 0.00000 -0.00200 -0.00199 -1.10700 D29 0.20903 -0.00006 0.00000 0.00349 0.00349 0.21252 D30 0.18093 0.00025 0.00000 -0.00003 -0.00003 0.18090 D31 2.10411 0.00046 0.00000 -0.00311 -0.00310 2.10101 D32 -2.86504 -0.00017 0.00000 0.00239 0.00238 -2.86265 D33 0.02764 -0.00003 0.00000 0.00014 0.00014 0.02777 D34 -3.11154 -0.00001 0.00000 -0.00015 -0.00015 -3.11169 D35 3.12795 -0.00004 0.00000 0.00032 0.00032 3.12827 D36 -0.01123 -0.00002 0.00000 0.00003 0.00003 -0.01120 D37 0.36043 -0.00005 0.00000 0.01203 0.01203 0.37246 D38 -1.76428 -0.00013 0.00000 0.01431 0.01432 -1.74997 D39 2.68043 0.00005 0.00000 0.01053 0.01053 2.69096 D40 0.55571 -0.00003 0.00000 0.01281 0.01281 0.56852 D41 -1.70844 0.00007 0.00000 0.01131 0.01130 -1.69713 D42 2.45003 -0.00001 0.00000 0.01359 0.01359 2.46362 D43 1.44895 -0.00034 0.00000 0.01470 0.01468 1.46363 D44 -2.62548 -0.00011 0.00000 0.01284 0.01283 -2.61264 D45 -0.67390 -0.00033 0.00000 0.01343 0.01344 -0.66046 D46 -0.81122 -0.00100 0.00000 -0.01358 -0.01354 -0.82476 D47 0.96663 -0.00010 0.00000 -0.01517 -0.01516 0.95147 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.038008 0.001800 NO RMS Displacement 0.006380 0.001200 NO Predicted change in Energy=-1.845333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970640 -0.922641 -0.141161 2 6 0 -1.735938 -1.457925 -0.342987 3 6 0 -0.528034 -0.665698 -0.195416 4 6 0 -0.734472 0.785082 -0.192864 5 6 0 -2.048550 1.291616 0.189552 6 6 0 -3.129665 0.472051 0.198372 7 1 0 1.124732 -1.900830 -0.783526 8 1 0 -3.872138 -1.537125 -0.209132 9 1 0 -1.603071 -2.518245 -0.564912 10 6 0 0.708024 -1.282107 -0.006338 11 6 0 0.235240 1.646932 -0.605843 12 1 0 -2.128100 2.353902 0.427946 13 1 0 -4.124169 0.832728 0.453244 14 1 0 0.140203 2.725707 -0.514282 15 8 0 1.938232 1.209108 1.037330 16 16 0 2.642937 0.036316 0.520798 17 8 0 3.194984 0.050632 -0.817599 18 1 0 1.134611 1.325715 -1.136859 19 1 0 0.895431 -1.741443 0.952477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360791 0.000000 3 C 2.456683 1.452045 0.000000 4 C 2.814150 2.461006 1.465396 0.000000 5 C 2.421272 2.818031 2.508236 1.459322 0.000000 6 C 1.444209 2.441383 2.866711 2.447040 1.356678 7 H 4.259291 2.928084 2.145474 3.319585 4.605248 8 H 1.093119 2.141854 3.455808 3.903570 3.389130 9 H 2.143773 1.091414 2.173514 3.435819 3.909311 10 C 3.698643 2.473296 1.394112 2.527619 3.776390 11 C 4.134768 3.687109 2.469674 1.361498 2.444299 12 H 3.430669 3.908727 3.473726 2.188333 1.091609 13 H 2.182949 3.403633 3.949459 3.451054 2.142034 14 H 4.809055 4.588248 3.471288 2.152763 2.709730 15 O 5.479984 4.745299 3.334221 2.972629 4.076759 16 S 5.733240 4.706743 3.325784 3.532259 4.867808 17 O 6.278515 5.178320 3.842018 4.046027 5.481701 18 H 4.785353 4.076632 2.759787 2.162610 3.448629 19 H 4.100365 2.946645 2.121589 3.217409 4.295175 6 7 8 9 10 6 C 0.000000 7 H 4.969365 0.000000 8 H 2.180393 5.042908 0.000000 9 H 3.443104 2.805334 2.497568 0.000000 10 C 4.224552 1.077258 4.591737 2.679776 0.000000 11 C 3.653723 3.661882 5.212116 4.552994 3.026912 12 H 2.144108 5.491022 4.311337 4.999923 4.631713 13 H 1.088157 6.045900 2.473553 4.315275 5.294698 14 H 4.034710 4.737787 5.862059 5.526354 4.079583 15 O 5.189479 3.694457 6.546439 5.385273 2.967964 16 S 5.797997 2.785452 6.742012 5.072783 2.400000 17 O 6.419578 2.845226 7.268798 5.448331 2.935866 18 H 4.549245 3.245848 5.841581 4.753740 2.874159 19 H 4.655065 1.758320 4.911293 3.024633 1.079554 11 12 13 14 15 11 C 0.000000 12 H 2.674678 0.000000 13 H 4.559500 2.509761 0.000000 14 H 1.086816 2.484197 4.764908 0.000000 15 O 2.406634 4.268133 6.102092 2.817886 0.000000 16 S 3.108119 5.304962 6.814144 3.816790 1.462483 17 O 3.369436 5.932256 7.469720 4.071819 2.522351 18 H 1.092715 3.761790 5.515998 1.826588 2.320884 19 H 3.787518 5.117492 5.663213 4.762056 3.130556 16 17 18 19 16 S 0.000000 17 O 1.447849 0.000000 18 H 2.585619 2.443952 0.000000 19 H 2.529931 3.410666 3.718869 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 3.194111 -0.810074 -0.047670 2 6 0 2.008203 -1.453075 0.131000 3 6 0 0.743531 -0.739900 0.110518 4 6 0 0.848777 0.713619 0.264113 5 6 0 2.108787 1.353704 -0.099599 6 6 0 3.242889 0.621287 -0.233590 7 1 0 -0.795667 -2.149528 0.607386 8 1 0 4.137946 -1.360739 -0.076865 9 1 0 1.957782 -2.538182 0.236756 10 6 0 -0.453294 -1.420606 -0.108113 11 6 0 -0.161504 1.451833 0.800817 12 1 0 2.105283 2.438664 -0.219843 13 1 0 4.199385 1.079449 -0.477081 14 1 0 -0.145010 2.538190 0.827780 15 8 0 -1.892628 1.073275 -0.827616 16 16 0 -2.493852 -0.197400 -0.424168 17 8 0 -2.993167 -0.370157 0.923832 18 1 0 -1.015174 1.009498 1.320060 19 1 0 -0.645548 -1.784631 -1.106091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3039572 0.5894832 0.5116907 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 332.4190887100 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001348 0.000027 -0.000394 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608354611684E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0018 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 0.000020715 -0.000017053 0.000002455 2 6 -0.000063124 0.000062194 0.000018266 3 6 0.000005313 -0.000072908 -0.000043305 4 6 -0.000112215 -0.000074093 0.000041002 5 6 -0.000058149 -0.000050870 0.000027561 6 6 0.000042131 0.000044992 0.000006285 7 1 -0.000013438 0.000041664 0.000043566 8 1 -0.000005956 -0.000004916 -0.000000180 9 1 0.000021073 -0.000004136 0.000002065 10 6 0.015571660 0.010605391 0.004182779 11 6 0.003218248 -0.000803583 0.003017654 12 1 -0.000005597 0.000008911 -0.000002990 13 1 -0.000001003 0.000006560 -0.000005225 14 1 0.000010832 0.000015285 0.000011515 15 8 -0.003224395 0.000980391 -0.003067614 16 16 -0.015450197 -0.010726458 -0.004188474 17 8 0.000030021 0.000024486 -0.000047145 18 1 0.000056912 0.000026088 -0.000007562 19 1 -0.000042829 -0.000061943 0.000009349 ------------------------------------------------------------------- Cartesian Forces: Max 0.015571660 RMS 0.003710340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018327347 RMS 0.001925676 Search for a saddle point. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 30 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04912 0.00206 0.00602 0.00801 0.01024 Eigenvalues --- 0.01178 0.01686 0.01793 0.01946 0.02310 Eigenvalues --- 0.02523 0.02613 0.02821 0.03015 0.04089 Eigenvalues --- 0.04479 0.05199 0.05579 0.05787 0.06650 Eigenvalues --- 0.07275 0.08216 0.09421 0.10123 0.10906 Eigenvalues --- 0.10922 0.11080 0.12002 0.15019 0.15246 Eigenvalues --- 0.16031 0.23664 0.23933 0.25313 0.25647 Eigenvalues --- 0.26329 0.26398 0.27493 0.28079 0.31812 Eigenvalues --- 0.36127 0.40531 0.46298 0.47837 0.51350 Eigenvalues --- 0.52644 0.54567 0.60698 0.719041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D22 D17 D20 A24 1 0.48075 0.41563 0.40245 0.33733 0.30759 A22 D18 D14 D41 A30 1 -0.18680 0.15301 -0.12655 -0.11598 0.11409 RFO step: Lambda0=7.638535296D-08 Lambda=-1.17824046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225931 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57152 0.00007 0.00000 -0.00011 -0.00011 2.57142 R2 2.72916 0.00011 0.00000 0.00014 0.00014 2.72930 R3 2.06570 0.00001 0.00000 0.00002 0.00002 2.06572 R4 2.74397 -0.00001 0.00000 0.00008 0.00008 2.74405 R5 2.06247 0.00001 0.00000 0.00004 0.00004 2.06251 R6 2.76920 -0.00048 0.00000 0.00006 0.00006 2.76926 R7 2.63449 0.00045 0.00000 -0.00010 -0.00010 2.63439 R8 2.75772 -0.00007 0.00000 0.00006 0.00006 2.75778 R9 2.57286 -0.00060 0.00000 0.00010 0.00010 2.57296 R10 2.56375 -0.00005 0.00000 -0.00015 -0.00015 2.56360 R11 2.06284 0.00001 0.00000 0.00003 0.00003 2.06288 R12 2.05632 0.00000 0.00000 0.00001 0.00001 2.05633 R13 2.03572 -0.00006 0.00000 -0.00013 -0.00013 2.03559 R14 4.53534 -0.01833 0.00000 0.00000 0.00000 4.53534 R15 2.04006 0.00003 0.00000 0.00018 0.00018 2.04024 R16 2.05379 0.00002 0.00000 0.00006 0.00006 2.05385 R17 4.54788 -0.00503 0.00000 0.00000 0.00000 4.54788 R18 2.06493 0.00004 0.00000 0.00002 0.00002 2.06495 R19 2.76369 0.00028 0.00000 0.00030 0.00030 2.76399 R20 2.73604 0.00006 0.00000 -0.00005 -0.00005 2.73599 A1 2.11140 0.00004 0.00000 -0.00001 -0.00001 2.11139 A2 2.11524 -0.00002 0.00000 0.00003 0.00003 2.11527 A3 2.05632 -0.00002 0.00000 -0.00002 -0.00002 2.05630 A4 2.12362 -0.00004 0.00000 0.00005 0.00005 2.12367 A5 2.12090 0.00004 0.00000 0.00017 0.00017 2.12106 A6 2.03694 0.00000 0.00000 -0.00024 -0.00024 2.03670 A7 2.00770 -0.00015 0.00000 -0.00026 -0.00026 2.00745 A8 2.10610 0.00025 0.00000 0.00046 0.00046 2.10656 A9 2.16809 -0.00010 0.00000 -0.00022 -0.00022 2.16787 A10 2.06117 0.00039 0.00000 0.00004 0.00004 2.06120 A11 2.12449 -0.00122 0.00000 -0.00033 -0.00033 2.12417 A12 2.09568 0.00083 0.00000 0.00026 0.00026 2.09595 A13 2.10551 -0.00022 0.00000 -0.00005 -0.00005 2.10546 A14 2.04950 0.00012 0.00000 -0.00001 -0.00001 2.04948 A15 2.12748 0.00010 0.00000 0.00005 0.00005 2.12754 A16 2.08761 -0.00004 0.00000 -0.00002 -0.00002 2.08758 A17 2.06666 0.00003 0.00000 0.00000 0.00000 2.06666 A18 2.12891 0.00002 0.00000 0.00002 0.00002 2.12894 A19 2.09332 -0.00024 0.00000 -0.00004 -0.00004 2.09328 A20 2.09637 0.00117 0.00000 0.00152 0.00151 2.09788 A21 2.05161 -0.00014 0.00000 -0.00039 -0.00039 2.05123 A22 1.73363 -0.00046 0.00000 -0.00082 -0.00082 1.73281 A23 1.90629 0.00007 0.00000 -0.00041 -0.00041 1.90588 A24 1.46933 -0.00039 0.00000 0.00025 0.00025 1.46958 A25 2.14182 0.00042 0.00000 -0.00005 -0.00005 2.14177 A26 1.75355 -0.00141 0.00000 0.00216 0.00215 1.75570 A27 2.15022 -0.00035 0.00000 0.00044 0.00044 2.15066 A28 1.75680 0.00085 0.00000 -0.00045 -0.00045 1.75635 A29 1.98745 -0.00003 0.00000 -0.00030 -0.00030 1.98715 A30 1.26181 0.00022 0.00000 -0.00296 -0.00296 1.25884 A31 1.81905 -0.00066 0.00000 0.00250 0.00250 1.82155 A32 1.70079 0.00145 0.00000 0.00123 0.00122 1.70201 A33 1.68081 0.00007 0.00000 -0.00015 -0.00015 1.68067 A34 2.09704 -0.00025 0.00000 0.00007 0.00007 2.09711 D1 0.02658 0.00001 0.00000 0.00043 0.00043 0.02701 D2 3.10302 -0.00002 0.00000 0.00008 0.00008 3.10310 D3 -3.09171 0.00001 0.00000 0.00039 0.00039 -3.09132 D4 -0.01527 -0.00002 0.00000 0.00005 0.00005 -0.01522 D5 0.11289 0.00001 0.00000 0.00006 0.00006 0.11295 D6 -3.03076 -0.00002 0.00000 -0.00013 -0.00013 -3.03088 D7 -3.05124 0.00001 0.00000 0.00009 0.00009 -3.05115 D8 0.08830 -0.00002 0.00000 -0.00009 -0.00009 0.08821 D9 -0.28632 -0.00001 0.00000 -0.00079 -0.00079 -0.28711 D10 2.80299 -0.00008 0.00000 -0.00118 -0.00118 2.80181 D11 2.91745 0.00002 0.00000 -0.00047 -0.00047 2.91697 D12 -0.27643 -0.00005 0.00000 -0.00087 -0.00087 -0.27730 D13 0.41222 0.00011 0.00000 0.00075 0.00075 0.41296 D14 -2.66422 -0.00003 0.00000 0.00124 0.00124 -2.66298 D15 -2.67499 0.00017 0.00000 0.00113 0.00113 -2.67386 D16 0.53176 0.00004 0.00000 0.00162 0.00162 0.53338 D17 1.12782 -0.00012 0.00000 -0.00090 -0.00090 1.12693 D18 -3.00186 0.00016 0.00000 -0.00060 -0.00060 -3.00246 D19 -1.25975 0.00028 0.00000 0.00042 0.00042 -1.25933 D20 -2.07107 -0.00020 0.00000 -0.00132 -0.00132 -2.07239 D21 0.08244 0.00008 0.00000 -0.00103 -0.00103 0.08141 D22 1.82454 0.00020 0.00000 -0.00001 -0.00001 1.82454 D23 -0.29701 -0.00008 0.00000 -0.00036 -0.00036 -0.29737 D24 2.88390 -0.00006 0.00000 -0.00018 -0.00018 2.88372 D25 2.78055 -0.00003 0.00000 -0.00087 -0.00087 2.77968 D26 -0.32173 -0.00001 0.00000 -0.00069 -0.00069 -0.32242 D27 -3.02712 0.00038 0.00000 -0.00059 -0.00059 -3.02771 D28 -1.10700 0.00058 0.00000 0.00044 0.00044 -1.10656 D29 0.21252 -0.00005 0.00000 -0.00174 -0.00174 0.21078 D30 0.18090 0.00027 0.00000 -0.00008 -0.00008 0.18082 D31 2.10101 0.00046 0.00000 0.00095 0.00095 2.10196 D32 -2.86265 -0.00017 0.00000 -0.00123 -0.00123 -2.86388 D33 0.02777 -0.00003 0.00000 -0.00009 -0.00009 0.02769 D34 -3.11169 0.00000 0.00000 0.00010 0.00010 -3.11159 D35 3.12827 -0.00005 0.00000 -0.00028 -0.00028 3.12799 D36 -0.01120 -0.00003 0.00000 -0.00009 -0.00009 -0.01129 D37 0.37246 -0.00011 0.00000 -0.00399 -0.00399 0.36848 D38 -1.74997 -0.00017 0.00000 -0.00428 -0.00428 -1.75425 D39 2.69096 0.00003 0.00000 -0.00365 -0.00365 2.68730 D40 0.56852 -0.00004 0.00000 -0.00395 -0.00395 0.56457 D41 -1.69713 0.00007 0.00000 -0.00399 -0.00399 -1.70112 D42 2.46362 0.00000 0.00000 -0.00429 -0.00429 2.45933 D43 1.46363 -0.00040 0.00000 -0.00544 -0.00544 1.45819 D44 -2.61264 -0.00015 0.00000 -0.00486 -0.00486 -2.61751 D45 -0.66046 -0.00040 0.00000 -0.00528 -0.00528 -0.66574 D46 -0.82476 -0.00098 0.00000 0.00499 0.00499 -0.81977 D47 0.95147 -0.00006 0.00000 0.00560 0.00560 0.95706 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012725 0.001800 NO RMS Displacement 0.002259 0.001200 NO Predicted change in Energy=-5.530595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970888 -0.922867 -0.141676 2 6 0 -1.736097 -1.457573 -0.344115 3 6 0 -0.528322 -0.665240 -0.195626 4 6 0 -0.735327 0.785491 -0.192460 5 6 0 -2.049493 1.291430 0.190560 6 6 0 -3.130296 0.471580 0.198992 7 1 0 1.124993 -1.899995 -0.782510 8 1 0 -3.872232 -1.537560 -0.210004 9 1 0 -1.602746 -2.517657 -0.566981 10 6 0 0.707906 -1.280974 -0.005861 11 6 0 0.234029 1.647533 -0.606047 12 1 0 -2.129295 2.353584 0.429539 13 1 0 -4.124895 0.831774 0.454197 14 1 0 0.138692 2.726329 -0.514667 15 8 0 1.941810 1.212305 1.032840 16 16 0 2.644042 0.035551 0.521530 17 8 0 3.199361 0.043899 -0.815536 18 1 0 1.133925 1.326764 -1.136466 19 1 0 0.894453 -1.740598 0.953090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360735 0.000000 3 C 2.456707 1.452089 0.000000 4 C 2.814036 2.460868 1.465429 0.000000 5 C 2.421252 2.817997 2.508318 1.459353 0.000000 6 C 1.444281 2.441390 2.866767 2.446968 1.356599 7 H 4.259306 2.928099 2.145344 3.319756 4.605368 8 H 1.093132 2.141835 3.455848 3.903466 3.389102 9 H 2.143840 1.091435 2.173416 3.435617 3.909296 10 C 3.698677 2.473612 1.394058 2.527453 3.776122 11 C 4.134500 3.686691 2.469524 1.361552 2.444558 12 H 3.430699 3.908715 3.473794 2.188366 1.091627 13 H 2.183017 3.403640 3.949514 3.451011 2.141980 14 H 4.808871 4.587915 3.471230 2.152808 2.710062 15 O 5.483889 4.748816 3.337043 2.974994 4.079975 16 S 5.734618 4.707906 3.327057 3.534448 4.869912 17 O 6.281775 5.180291 3.844840 4.052155 5.488081 18 H 4.785387 4.076442 2.759769 2.162921 3.449116 19 H 4.099763 2.946631 2.121374 3.217078 4.294352 6 7 8 9 10 6 C 0.000000 7 H 4.969426 0.000000 8 H 2.180456 5.042954 0.000000 9 H 3.443205 2.805088 2.497717 0.000000 10 C 4.224359 1.077187 4.591860 2.680178 0.000000 11 C 3.653716 3.661955 5.211818 4.552370 3.026705 12 H 2.144083 5.491119 4.311362 4.999929 4.631338 13 H 1.088162 6.045935 2.473610 4.315406 5.294462 14 H 4.034785 4.737869 5.861833 5.525824 4.079384 15 O 5.193287 3.694468 6.550534 5.388498 2.969488 16 S 5.799752 2.784666 6.743267 5.073355 2.400000 17 O 6.424698 2.843030 7.271528 5.448264 2.935679 18 H 4.549546 3.246126 5.841600 4.753236 2.874032 19 H 4.654137 1.758086 4.910733 3.024969 1.079648 11 12 13 14 15 11 C 0.000000 12 H 2.675116 0.000000 13 H 4.559583 2.509766 0.000000 14 H 1.086849 2.484800 4.765103 0.000000 15 O 2.406635 4.270876 6.106106 2.817496 0.000000 16 S 3.110961 5.307210 6.815937 3.819787 1.462641 17 O 3.377681 5.939650 7.475139 4.080889 2.522519 18 H 1.092726 3.762358 5.516376 1.826447 2.317686 19 H 3.787677 5.116588 5.662141 4.762239 3.134159 16 17 18 19 16 S 0.000000 17 O 1.447824 0.000000 18 H 2.587785 2.452502 0.000000 19 H 2.530219 3.409556 3.719180 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 3.194560 -0.811456 -0.047736 2 6 0 2.008262 -1.453480 0.131431 3 6 0 0.744004 -0.739498 0.110404 4 6 0 0.850476 0.713972 0.263933 5 6 0 2.110864 1.353101 -0.100274 6 6 0 3.244343 0.619864 -0.234262 7 1 0 -0.796435 -2.148141 0.605654 8 1 0 4.138014 -1.362803 -0.076871 9 1 0 1.956885 -2.538510 0.237737 10 6 0 -0.453392 -1.418832 -0.109022 11 6 0 -0.159065 1.452591 0.801606 12 1 0 2.108091 2.438062 -0.220693 13 1 0 4.201150 1.077247 -0.478019 14 1 0 -0.141762 2.538953 0.829169 15 8 0 -1.895250 1.077229 -0.822172 16 16 0 -2.494502 -0.196501 -0.424897 17 8 0 -2.996717 -0.375566 0.921175 18 1 0 -1.013485 1.010916 1.320201 19 1 0 -0.645002 -1.782582 -1.107326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042395 0.5889765 0.5111424 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 332.3682348138 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000504 -0.000020 0.000110 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608349371865E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0018 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 -0.000007210 0.000007063 0.000003503 2 6 0.000013800 -0.000003184 -0.000000187 3 6 -0.000005457 0.000007417 0.000004213 4 6 0.000009143 -0.000000417 -0.000006975 5 6 0.000015197 0.000005583 -0.000003810 6 6 -0.000009301 -0.000011278 -0.000001164 7 1 0.000004194 0.000000378 -0.000002602 8 1 0.000000219 0.000000300 -0.000000603 9 1 -0.000000869 -0.000000155 0.000000407 10 6 0.015453022 0.010505950 0.004214217 11 6 0.003201819 -0.000814539 0.003086157 12 1 0.000000580 -0.000000522 0.000001231 13 1 -0.000000226 -0.000000149 -0.000000087 14 1 0.000000221 0.000000717 -0.000000960 15 8 -0.003201717 0.000800626 -0.003089036 16 16 -0.015467113 -0.010497412 -0.004209000 17 8 -0.000002069 0.000001574 0.000004446 18 1 -0.000003219 -0.000002458 0.000000991 19 1 -0.000001012 0.000000507 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.015467113 RMS 0.003687219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018298635 RMS 0.001923139 Search for a saddle point. Step number 38 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 26 27 28 29 30 31 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04921 0.00193 0.00579 0.00877 0.01036 Eigenvalues --- 0.01179 0.01667 0.01745 0.01946 0.02308 Eigenvalues --- 0.02533 0.02610 0.02820 0.03015 0.04058 Eigenvalues --- 0.04488 0.05217 0.05651 0.05766 0.06563 Eigenvalues --- 0.07083 0.08154 0.09444 0.10129 0.10908 Eigenvalues --- 0.10922 0.11080 0.12019 0.15019 0.15248 Eigenvalues --- 0.16031 0.23667 0.23938 0.25311 0.25650 Eigenvalues --- 0.26329 0.26398 0.27493 0.28078 0.31787 Eigenvalues --- 0.36148 0.40557 0.46302 0.47753 0.51357 Eigenvalues --- 0.52643 0.54636 0.60785 0.719301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D22 D17 D20 A24 1 0.48105 0.42135 0.39503 0.33532 0.30850 A22 D18 D14 D41 A30 1 -0.17970 0.15357 -0.12560 -0.11731 0.11558 RFO step: Lambda0=1.427157559D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57142 0.00009 0.00000 0.00002 0.00002 2.57144 R2 2.72930 0.00010 0.00000 -0.00002 -0.00002 2.72928 R3 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R4 2.74405 -0.00002 0.00000 -0.00001 -0.00001 2.74404 R5 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R6 2.76926 -0.00048 0.00000 -0.00001 -0.00001 2.76925 R7 2.63439 0.00041 0.00000 0.00000 0.00000 2.63439 R8 2.75778 -0.00010 0.00000 -0.00001 -0.00001 2.75777 R9 2.57296 -0.00075 0.00000 -0.00001 -0.00001 2.57295 R10 2.56360 0.00002 0.00000 0.00003 0.00003 2.56363 R11 2.06288 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 R13 2.03559 0.00000 0.00000 0.00001 0.00001 2.03560 R14 4.53534 -0.01830 0.00000 0.00000 0.00000 4.53534 R15 2.04024 0.00000 0.00000 -0.00001 -0.00001 2.04023 R16 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R17 4.54788 -0.00506 0.00000 0.00000 0.00000 4.54788 R18 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R19 2.76399 0.00012 0.00000 -0.00005 -0.00005 2.76394 R20 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 A1 2.11139 0.00004 0.00000 0.00000 0.00000 2.11138 A2 2.11527 -0.00002 0.00000 -0.00001 -0.00001 2.11527 A3 2.05630 -0.00002 0.00000 0.00001 0.00001 2.05631 A4 2.12367 -0.00007 0.00000 0.00000 0.00000 2.12367 A5 2.12106 0.00003 0.00000 -0.00001 -0.00001 2.12105 A6 2.03670 0.00004 0.00000 0.00002 0.00002 2.03672 A7 2.00745 -0.00011 0.00000 0.00002 0.00002 2.00746 A8 2.10656 0.00020 0.00000 -0.00005 -0.00005 2.10651 A9 2.16787 -0.00010 0.00000 0.00003 0.00003 2.16791 A10 2.06120 0.00038 0.00000 -0.00002 -0.00002 2.06118 A11 2.12417 -0.00118 0.00000 0.00006 0.00006 2.12423 A12 2.09595 0.00081 0.00000 -0.00004 -0.00004 2.09590 A13 2.10546 -0.00023 0.00000 0.00001 0.00001 2.10547 A14 2.04948 0.00012 0.00000 0.00000 0.00000 2.04949 A15 2.12754 0.00011 0.00000 -0.00001 -0.00001 2.12753 A16 2.08758 -0.00004 0.00000 -0.00001 -0.00001 2.08758 A17 2.06666 0.00002 0.00000 0.00001 0.00001 2.06667 A18 2.12894 0.00002 0.00000 -0.00001 -0.00001 2.12893 A19 2.09328 -0.00024 0.00000 0.00003 0.00003 2.09331 A20 2.09788 0.00113 0.00000 -0.00006 -0.00006 2.09782 A21 2.05123 -0.00011 0.00000 0.00000 0.00000 2.05122 A22 1.73281 -0.00043 0.00000 -0.00004 -0.00004 1.73277 A23 1.90588 0.00007 0.00000 0.00003 0.00003 1.90591 A24 1.46958 -0.00043 0.00000 0.00003 0.00003 1.46961 A25 2.14177 0.00042 0.00000 0.00003 0.00003 2.14180 A26 1.75570 -0.00141 0.00000 -0.00007 -0.00007 1.75563 A27 2.15066 -0.00038 0.00000 -0.00005 -0.00005 2.15061 A28 1.75635 0.00086 0.00000 0.00008 0.00008 1.75643 A29 1.98715 -0.00001 0.00000 0.00002 0.00002 1.98716 A30 1.25884 0.00022 0.00000 0.00002 0.00002 1.25886 A31 1.82155 -0.00065 0.00000 -0.00001 -0.00001 1.82154 A32 1.70201 0.00146 0.00000 -0.00005 -0.00005 1.70196 A33 1.68067 0.00005 0.00000 0.00002 0.00002 1.68069 A34 2.09711 -0.00022 0.00000 -0.00001 -0.00001 2.09710 D1 0.02701 0.00000 0.00000 -0.00001 -0.00001 0.02699 D2 3.10310 -0.00002 0.00000 -0.00002 -0.00002 3.10308 D3 -3.09132 0.00001 0.00000 -0.00002 -0.00002 -3.09134 D4 -0.01522 -0.00002 0.00000 -0.00003 -0.00003 -0.01525 D5 0.11295 0.00001 0.00000 0.00000 0.00000 0.11294 D6 -3.03088 -0.00001 0.00000 0.00001 0.00001 -3.03087 D7 -3.05115 0.00001 0.00000 0.00000 0.00000 -3.05115 D8 0.08821 -0.00002 0.00000 0.00001 0.00001 0.08822 D9 -0.28711 -0.00001 0.00000 0.00000 0.00000 -0.28710 D10 2.80181 -0.00007 0.00000 0.00003 0.00003 2.80184 D11 2.91697 0.00001 0.00000 0.00001 0.00001 2.91698 D12 -0.27730 -0.00005 0.00000 0.00003 0.00003 -0.27726 D13 0.41296 0.00011 0.00000 0.00001 0.00001 0.41298 D14 -2.66298 -0.00002 0.00000 -0.00002 -0.00002 -2.66300 D15 -2.67386 0.00017 0.00000 0.00000 0.00000 -2.67386 D16 0.53338 0.00003 0.00000 -0.00003 -0.00003 0.53335 D17 1.12693 -0.00012 0.00000 0.00002 0.00002 1.12695 D18 -3.00246 0.00016 0.00000 -0.00007 -0.00007 -3.00253 D19 -1.25933 0.00023 0.00000 -0.00007 -0.00007 -1.25940 D20 -2.07239 -0.00019 0.00000 0.00005 0.00005 -2.07234 D21 0.08141 0.00010 0.00000 -0.00005 -0.00005 0.08136 D22 1.82454 0.00017 0.00000 -0.00005 -0.00005 1.82449 D23 -0.29737 -0.00008 0.00000 -0.00003 -0.00003 -0.29740 D24 2.88372 -0.00006 0.00000 -0.00006 -0.00006 2.88366 D25 2.77968 -0.00003 0.00000 0.00000 0.00000 2.77968 D26 -0.32242 -0.00001 0.00000 -0.00002 -0.00002 -0.32244 D27 -3.02771 0.00038 0.00000 0.00001 0.00001 -3.02769 D28 -1.10656 0.00059 0.00000 0.00007 0.00007 -1.10649 D29 0.21078 -0.00004 0.00000 0.00006 0.00006 0.21084 D30 0.18082 0.00026 0.00000 -0.00002 -0.00002 0.18080 D31 2.10196 0.00047 0.00000 0.00004 0.00004 2.10200 D32 -2.86388 -0.00016 0.00000 0.00003 0.00003 -2.86386 D33 0.02769 -0.00003 0.00000 0.00003 0.00003 0.02771 D34 -3.11159 -0.00001 0.00000 0.00002 0.00002 -3.11157 D35 3.12799 -0.00005 0.00000 0.00006 0.00006 3.12804 D36 -0.01129 -0.00002 0.00000 0.00004 0.00004 -0.01124 D37 0.36848 -0.00008 0.00000 0.00017 0.00017 0.36865 D38 -1.75425 -0.00017 0.00000 0.00019 0.00019 -1.75406 D39 2.68730 0.00005 0.00000 0.00013 0.00013 2.68743 D40 0.56457 -0.00005 0.00000 0.00015 0.00015 0.56472 D41 -1.70112 0.00008 0.00000 0.00017 0.00017 -1.70095 D42 2.45933 -0.00001 0.00000 0.00019 0.00019 2.45952 D43 1.45819 -0.00038 0.00000 0.00008 0.00008 1.45827 D44 -2.61751 -0.00013 0.00000 0.00011 0.00011 -2.61739 D45 -0.66574 -0.00036 0.00000 0.00011 0.00011 -0.66563 D46 -0.81977 -0.00099 0.00000 -0.00016 -0.00016 -0.81993 D47 0.95706 -0.00008 0.00000 -0.00017 -0.00017 0.95689 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-3.680838D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3607 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4443 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4521 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4654 -DE/DX = -0.0005 ! ! R7 R(3,10) 1.3941 -DE/DX = 0.0004 ! ! R8 R(4,5) 1.4594 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3616 -DE/DX = -0.0007 ! ! R10 R(5,6) 1.3566 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0882 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0772 -DE/DX = 0.0 ! ! R14 R(10,16) 2.4 -DE/DX = -0.0183 ! ! R15 R(10,19) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R17 R(11,15) 2.4066 -DE/DX = -0.0051 ! ! R18 R(11,18) 1.0927 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4626 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4478 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9736 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1961 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8174 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6776 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 121.5281 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.6946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.0182 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.697 -DE/DX = 0.0002 ! ! A9 A(4,3,10) 124.2099 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.0981 -DE/DX = 0.0004 ! ! A11 A(3,4,11) 121.7057 -DE/DX = -0.0012 ! ! A12 A(5,4,11) 120.089 -DE/DX = 0.0008 ! ! A13 A(4,5,6) 120.634 -DE/DX = -0.0002 ! ! A14 A(4,5,12) 117.4268 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.8989 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 119.6098 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.4109 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9792 -DE/DX = 0.0 ! ! A19 A(3,10,7) 119.9363 -DE/DX = -0.0002 ! ! A20 A(3,10,16) 120.1996 -DE/DX = 0.0011 ! ! A21 A(3,10,19) 117.5266 -DE/DX = -0.0001 ! ! A22 A(7,10,16) 99.2827 -DE/DX = -0.0004 ! ! A23 A(7,10,19) 109.199 -DE/DX = 0.0001 ! ! A24 A(16,10,19) 84.2008 -DE/DX = -0.0004 ! ! A25 A(4,11,14) 122.7143 -DE/DX = 0.0004 ! ! A26 A(4,11,15) 100.5942 -DE/DX = -0.0014 ! ! A27 A(4,11,18) 123.2235 -DE/DX = -0.0004 ! ! A28 A(14,11,15) 100.6317 -DE/DX = 0.0009 ! ! A29 A(14,11,18) 113.8552 -DE/DX = 0.0 ! ! A30 A(15,11,18) 72.1263 -DE/DX = 0.0002 ! ! A31 A(11,15,16) 104.367 -DE/DX = -0.0007 ! ! A32 A(10,16,15) 97.5178 -DE/DX = 0.0015 ! ! A33 A(10,16,17) 96.2951 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1555 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 1.5473 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.7946 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -177.1196 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.8723 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 6.4714 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -173.6567 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -174.818 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 5.054 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -16.45 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 160.532 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 167.1302 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -15.8879 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.6611 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) -152.5777 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -153.2007 -DE/DX = 0.0002 ! ! D16 D(10,3,4,11) 30.5605 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 64.5681 -DE/DX = -0.0001 ! ! D18 D(2,3,10,16) -172.0284 -DE/DX = 0.0002 ! ! D19 D(2,3,10,19) -72.1543 -DE/DX = 0.0002 ! ! D20 D(4,3,10,7) -118.7392 -DE/DX = -0.0002 ! ! D21 D(4,3,10,16) 4.6643 -DE/DX = 0.0001 ! ! D22 D(4,3,10,19) 104.5384 -DE/DX = 0.0002 ! ! D23 D(3,4,5,6) -17.038 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) 165.2248 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 159.2639 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -18.4732 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -173.4748 -DE/DX = 0.0004 ! ! D28 D(3,4,11,15) -63.4013 -DE/DX = 0.0006 ! ! D29 D(3,4,11,18) 12.0768 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 10.3599 -DE/DX = 0.0003 ! ! D31 D(5,4,11,15) 120.4334 -DE/DX = 0.0005 ! ! D32 D(5,4,11,18) -164.0885 -DE/DX = -0.0002 ! ! D33 D(4,5,6,1) 1.5863 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.2809 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.2205 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.6467 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 21.1123 -DE/DX = -0.0001 ! ! D38 D(3,10,16,17) -100.5112 -DE/DX = -0.0002 ! ! D39 D(7,10,16,15) 153.971 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 32.3475 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -97.4672 -DE/DX = 0.0001 ! ! D42 D(19,10,16,17) 140.9093 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 83.5483 -DE/DX = -0.0004 ! ! D44 D(14,11,15,16) -149.972 -DE/DX = -0.0001 ! ! D45 D(18,11,15,16) -38.144 -DE/DX = -0.0004 ! ! D46 D(11,15,16,10) -46.9693 -DE/DX = -0.001 ! ! D47 D(11,15,16,17) 54.8357 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970888 -0.922867 -0.141676 2 6 0 -1.736097 -1.457573 -0.344115 3 6 0 -0.528322 -0.665240 -0.195626 4 6 0 -0.735327 0.785491 -0.192460 5 6 0 -2.049493 1.291430 0.190560 6 6 0 -3.130296 0.471580 0.198992 7 1 0 1.124993 -1.899995 -0.782510 8 1 0 -3.872232 -1.537560 -0.210004 9 1 0 -1.602746 -2.517657 -0.566981 10 6 0 0.707906 -1.280974 -0.005861 11 6 0 0.234029 1.647533 -0.606047 12 1 0 -2.129295 2.353584 0.429539 13 1 0 -4.124895 0.831774 0.454197 14 1 0 0.138692 2.726329 -0.514667 15 8 0 1.941810 1.212305 1.032840 16 16 0 2.644042 0.035551 0.521530 17 8 0 3.199361 0.043899 -0.815536 18 1 0 1.133925 1.326764 -1.136466 19 1 0 0.894453 -1.740598 0.953090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360735 0.000000 3 C 2.456707 1.452089 0.000000 4 C 2.814036 2.460868 1.465429 0.000000 5 C 2.421252 2.817997 2.508318 1.459353 0.000000 6 C 1.444281 2.441390 2.866767 2.446968 1.356599 7 H 4.259306 2.928099 2.145344 3.319756 4.605368 8 H 1.093132 2.141835 3.455848 3.903466 3.389102 9 H 2.143840 1.091435 2.173416 3.435617 3.909296 10 C 3.698677 2.473612 1.394058 2.527453 3.776122 11 C 4.134500 3.686691 2.469524 1.361552 2.444558 12 H 3.430699 3.908715 3.473794 2.188366 1.091627 13 H 2.183017 3.403640 3.949514 3.451011 2.141980 14 H 4.808871 4.587915 3.471230 2.152808 2.710062 15 O 5.483889 4.748816 3.337043 2.974994 4.079975 16 S 5.734618 4.707906 3.327057 3.534448 4.869912 17 O 6.281775 5.180291 3.844840 4.052155 5.488081 18 H 4.785387 4.076442 2.759769 2.162921 3.449116 19 H 4.099763 2.946631 2.121374 3.217078 4.294352 6 7 8 9 10 6 C 0.000000 7 H 4.969426 0.000000 8 H 2.180456 5.042954 0.000000 9 H 3.443205 2.805088 2.497717 0.000000 10 C 4.224359 1.077187 4.591860 2.680178 0.000000 11 C 3.653716 3.661955 5.211818 4.552370 3.026705 12 H 2.144083 5.491119 4.311362 4.999929 4.631338 13 H 1.088162 6.045935 2.473610 4.315406 5.294462 14 H 4.034785 4.737869 5.861833 5.525824 4.079384 15 O 5.193287 3.694468 6.550534 5.388498 2.969488 16 S 5.799752 2.784666 6.743267 5.073355 2.400000 17 O 6.424698 2.843030 7.271528 5.448264 2.935679 18 H 4.549546 3.246126 5.841600 4.753236 2.874032 19 H 4.654137 1.758086 4.910733 3.024969 1.079648 11 12 13 14 15 11 C 0.000000 12 H 2.675116 0.000000 13 H 4.559583 2.509766 0.000000 14 H 1.086849 2.484800 4.765103 0.000000 15 O 2.406635 4.270876 6.106106 2.817496 0.000000 16 S 3.110961 5.307210 6.815937 3.819787 1.462641 17 O 3.377681 5.939650 7.475139 4.080889 2.522519 18 H 1.092726 3.762358 5.516376 1.826447 2.317686 19 H 3.787677 5.116588 5.662141 4.762239 3.134159 16 17 18 19 16 S 0.000000 17 O 1.447824 0.000000 18 H 2.587785 2.452502 0.000000 19 H 2.530219 3.409556 3.719180 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 3.194560 -0.811456 -0.047736 2 6 0 2.008262 -1.453480 0.131431 3 6 0 0.744004 -0.739498 0.110404 4 6 0 0.850476 0.713972 0.263933 5 6 0 2.110864 1.353101 -0.100274 6 6 0 3.244343 0.619864 -0.234262 7 1 0 -0.796435 -2.148141 0.605654 8 1 0 4.138014 -1.362803 -0.076871 9 1 0 1.956885 -2.538510 0.237737 10 6 0 -0.453392 -1.418832 -0.109022 11 6 0 -0.159065 1.452591 0.801606 12 1 0 2.108091 2.438062 -0.220693 13 1 0 4.201150 1.077247 -0.478019 14 1 0 -0.141762 2.538953 0.829169 15 8 0 -1.895250 1.077229 -0.822172 16 16 0 -2.494502 -0.196501 -0.424897 17 8 0 -2.996717 -0.375566 0.921175 18 1 0 -1.013485 1.010916 1.320201 19 1 0 -0.645002 -1.782582 -1.107326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042395 0.5889765 0.5111424 ********************************************************************** 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 -- -1.13586 -1.12062 -1.03185 -1.02478 -1.00245 Alpha occ. eigenvalues -- -0.91910 -0.84376 -0.78646 -0.74258 -0.69781 Alpha occ. eigenvalues -- -0.64594 -0.61397 -0.60680 -0.55258 -0.54250 Alpha occ. eigenvalues -- -0.53591 -0.52270 -0.51625 -0.49880 -0.49455 Alpha occ. eigenvalues -- -0.47628 -0.47336 -0.45621 -0.41795 -0.39844 Alpha occ. eigenvalues -- -0.39345 -0.36852 -0.33651 -0.28525 Alpha virt. eigenvalues -- -0.07091 -0.00091 0.00961 0.02471 0.06193 Alpha virt. eigenvalues -- 0.06488 0.11102 0.11753 0.12693 0.12935 Alpha virt. eigenvalues -- 0.14606 0.16152 0.16659 0.17043 0.18453 Alpha virt. eigenvalues -- 0.18842 0.19319 0.19475 0.19727 0.20693 Alpha virt. eigenvalues -- 0.21218 0.24514 0.28350 0.29131 0.30366 Alpha virt. eigenvalues -- 0.31093 0.31304 0.34585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.442763 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.324181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.325342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.974458 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.305542 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.774668 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.805290 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 5.039593 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.919118 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853124 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858221 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.756883 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.722770 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.702611 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821538 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772400 Mulliken charges: 1 1 C 0.087396 2 C -0.442763 3 C 0.675819 4 C -0.325342 5 C 0.025542 6 C -0.305542 7 H 0.225332 8 H 0.139727 9 H 0.194710 10 C -1.039593 11 C 0.080882 12 H 0.146876 13 H 0.171379 14 H 0.141779 15 O -0.756883 16 S 1.277230 17 O -0.702611 18 H 0.178462 19 H 0.227600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.227123 2 C -0.248053 3 C 0.675819 4 C -0.325342 5 C 0.172418 6 C -0.134162 10 C -0.586661 11 C 0.401123 15 O -0.756883 16 S 1.277230 17 O -0.702611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7582 Y= 0.6850 Z= -0.5549 Tot= 5.8253 N-N= 3.323682348138D+02 E-N=-5.937040914107D+02 KE=-3.402826764130D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|XS3015|22-Jan-201 8|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.9708877465,-0. 9228669794,-0.1416763706|C,-1.7360974866,-1.4575726839,-0.3441146764|C ,-0.5283219961,-0.665240387,-0.1956257168|C,-0.7353270537,0.7854905748 ,-0.1924598899|C,-2.0494930269,1.2914299869,0.1905600692|C,-3.13029616 66,0.4715797074,0.1989924706|H,1.1249928672,-1.8999947698,-0.782510325 7|H,-3.8722323557,-1.5375595754,-0.2100042736|H,-1.6027462788,-2.51765 65971,-0.5669813763|C,0.7079060297,-1.2809743814,-0.0058608525|C,0.234 028812,1.6475333499,-0.6060472889|H,-2.1292952922,2.3535835678,0.42953 89516|H,-4.1248946048,0.8317744171,0.4541974291|H,0.1386917344,2.72632 94897,-0.5146668503|O,1.9418095783,1.2123047581,1.0328398393|S,2.64404 1556,0.0355508193,0.5215297433|O,3.199361494,0.0438987388,-0.815536045 3|H,1.1339250068,1.3267636873,-1.1364663421|H,0.8944525895,-1.74059768 33,0.9530899953||Version=EM64W-G09RevD.01|State=1-A|HF=0.0608349|RMSD= 7.018e-009|RMSF=3.687e-003|Dipole=-2.2847033,0.0868162,0.1584381|PG=C0 1 [X(C8H8O2S1)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 24 minutes 58.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 21:56:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9708877465,-0.9228669794,-0.1416763706 C,0,-1.7360974866,-1.4575726839,-0.3441146764 C,0,-0.5283219961,-0.665240387,-0.1956257168 C,0,-0.7353270537,0.7854905748,-0.1924598899 C,0,-2.0494930269,1.2914299869,0.1905600692 C,0,-3.1302961666,0.4715797074,0.1989924706 H,0,1.1249928672,-1.8999947698,-0.7825103257 H,0,-3.8722323557,-1.5375595754,-0.2100042736 H,0,-1.6027462788,-2.5176565971,-0.5669813763 C,0,0.7079060297,-1.2809743814,-0.0058608525 C,0,0.234028812,1.6475333499,-0.6060472889 H,0,-2.1292952922,2.3535835678,0.4295389516 H,0,-4.1248946048,0.8317744171,0.4541974291 H,0,0.1386917344,2.7263294897,-0.5146668503 O,0,1.9418095783,1.2123047581,1.0328398393 S,0,2.644041556,0.0355508193,0.5215297433 O,0,3.199361494,0.0438987388,-0.8155360453 H,0,1.1339250068,1.3267636873,-1.1364663421 H,0,0.8944525895,-1.7405976833,0.9530899953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3607 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4443 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4521 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4654 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3941 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4594 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3616 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3566 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0882 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0772 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0868 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.4066 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0927 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4626 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4478 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9736 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1961 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8174 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6776 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5281 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.6946 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.0182 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.697 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 124.2099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0981 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7057 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.089 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.634 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.4268 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.8989 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6098 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.4109 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9792 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 119.9363 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 120.1996 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 117.5266 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 99.2827 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 109.199 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 84.2008 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.7143 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 100.5942 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 123.2235 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 100.6317 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 113.8552 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 72.1263 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 104.367 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.5178 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 96.2951 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.1555 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5473 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.7946 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -177.1196 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.8723 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 6.4714 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -173.6567 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -174.818 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 5.054 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -16.45 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 160.532 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 167.1302 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -15.8879 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.6611 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -152.5777 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -153.2007 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 30.5605 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 64.5681 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -172.0284 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -72.1543 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -118.7392 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 4.6643 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 104.5384 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -17.038 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 165.2248 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 159.2639 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -18.4732 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.4748 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -63.4013 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 12.0768 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 10.3599 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 120.4334 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -164.0885 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.5863 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.2809 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.2205 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.6467 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 21.1123 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -100.5112 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 153.971 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) 32.3475 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -97.4672 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 140.9093 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 83.5483 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -149.972 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -38.144 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -46.9693 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 54.8357 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970888 -0.922867 -0.141676 2 6 0 -1.736097 -1.457573 -0.344115 3 6 0 -0.528322 -0.665240 -0.195626 4 6 0 -0.735327 0.785491 -0.192460 5 6 0 -2.049493 1.291430 0.190560 6 6 0 -3.130296 0.471580 0.198992 7 1 0 1.124993 -1.899995 -0.782510 8 1 0 -3.872232 -1.537560 -0.210004 9 1 0 -1.602746 -2.517657 -0.566981 10 6 0 0.707906 -1.280974 -0.005861 11 6 0 0.234029 1.647533 -0.606047 12 1 0 -2.129295 2.353584 0.429539 13 1 0 -4.124895 0.831774 0.454197 14 1 0 0.138692 2.726329 -0.514667 15 8 0 1.941810 1.212305 1.032840 16 16 0 2.644042 0.035551 0.521530 17 8 0 3.199361 0.043899 -0.815536 18 1 0 1.133925 1.326764 -1.136466 19 1 0 0.894453 -1.740598 0.953090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360735 0.000000 3 C 2.456707 1.452089 0.000000 4 C 2.814036 2.460868 1.465429 0.000000 5 C 2.421252 2.817997 2.508318 1.459353 0.000000 6 C 1.444281 2.441390 2.866767 2.446968 1.356599 7 H 4.259306 2.928099 2.145344 3.319756 4.605368 8 H 1.093132 2.141835 3.455848 3.903466 3.389102 9 H 2.143840 1.091435 2.173416 3.435617 3.909296 10 C 3.698677 2.473612 1.394058 2.527453 3.776122 11 C 4.134500 3.686691 2.469524 1.361552 2.444558 12 H 3.430699 3.908715 3.473794 2.188366 1.091627 13 H 2.183017 3.403640 3.949514 3.451011 2.141980 14 H 4.808871 4.587915 3.471230 2.152808 2.710062 15 O 5.483889 4.748816 3.337043 2.974994 4.079975 16 S 5.734618 4.707906 3.327057 3.534448 4.869912 17 O 6.281775 5.180291 3.844840 4.052155 5.488081 18 H 4.785387 4.076442 2.759769 2.162921 3.449116 19 H 4.099763 2.946631 2.121374 3.217078 4.294352 6 7 8 9 10 6 C 0.000000 7 H 4.969426 0.000000 8 H 2.180456 5.042954 0.000000 9 H 3.443205 2.805088 2.497717 0.000000 10 C 4.224359 1.077187 4.591860 2.680178 0.000000 11 C 3.653716 3.661955 5.211818 4.552370 3.026705 12 H 2.144083 5.491119 4.311362 4.999929 4.631338 13 H 1.088162 6.045935 2.473610 4.315406 5.294462 14 H 4.034785 4.737869 5.861833 5.525824 4.079384 15 O 5.193287 3.694468 6.550534 5.388498 2.969488 16 S 5.799752 2.784666 6.743267 5.073355 2.400000 17 O 6.424698 2.843030 7.271528 5.448264 2.935679 18 H 4.549546 3.246126 5.841600 4.753236 2.874032 19 H 4.654137 1.758086 4.910733 3.024969 1.079648 11 12 13 14 15 11 C 0.000000 12 H 2.675116 0.000000 13 H 4.559583 2.509766 0.000000 14 H 1.086849 2.484800 4.765103 0.000000 15 O 2.406635 4.270876 6.106106 2.817496 0.000000 16 S 3.110961 5.307210 6.815937 3.819787 1.462641 17 O 3.377681 5.939650 7.475139 4.080889 2.522519 18 H 1.092726 3.762358 5.516376 1.826447 2.317686 19 H 3.787677 5.116588 5.662141 4.762239 3.134159 16 17 18 19 16 S 0.000000 17 O 1.447824 0.000000 18 H 2.587785 2.452502 0.000000 19 H 2.530219 3.409556 3.719180 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 3.194560 -0.811456 -0.047736 2 6 0 2.008262 -1.453480 0.131431 3 6 0 0.744004 -0.739498 0.110404 4 6 0 0.850476 0.713972 0.263933 5 6 0 2.110864 1.353101 -0.100274 6 6 0 3.244343 0.619864 -0.234262 7 1 0 -0.796435 -2.148141 0.605654 8 1 0 4.138014 -1.362803 -0.076871 9 1 0 1.956885 -2.538510 0.237737 10 6 0 -0.453392 -1.418832 -0.109022 11 6 0 -0.159065 1.452591 0.801606 12 1 0 2.108091 2.438062 -0.220693 13 1 0 4.201150 1.077247 -0.478019 14 1 0 -0.141762 2.538953 0.829169 15 8 0 -1.895250 1.077229 -0.822172 16 16 0 -2.494502 -0.196501 -0.424897 17 8 0 -2.996717 -0.375566 0.921175 18 1 0 -1.013485 1.010916 1.320201 19 1 0 -0.645002 -1.782582 -1.107326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042395 0.5889765 0.5111424 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 332.3682348138 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\xs3015\Desktop\DE3\diels-alder\TS-product-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608349371855E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0018 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=2.97D-01 Max=4.05D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.18D-02 Max=6.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.08D-02 Max=1.70D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.56D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.44D-03 Max=3.34D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=7.45D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.98D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.65D-05 Max=4.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.71D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=4.14D-06 Max=3.08D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=1.07D-06 Max=8.73D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=2.44D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=4.71D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 1 RMS=1.14D-08 Max=9.10D-08 NDo= 60 LinEq1: Iter= 14 NonCon= 0 RMS=2.30D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 108.33 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 -- -1.13586 -1.12062 -1.03185 -1.02478 -1.00245 Alpha occ. eigenvalues -- -0.91910 -0.84376 -0.78646 -0.74258 -0.69781 Alpha occ. eigenvalues -- -0.64594 -0.61397 -0.60680 -0.55258 -0.54250 Alpha occ. eigenvalues -- -0.53591 -0.52270 -0.51625 -0.49880 -0.49455 Alpha occ. eigenvalues -- -0.47628 -0.47336 -0.45621 -0.41795 -0.39844 Alpha occ. eigenvalues -- -0.39345 -0.36852 -0.33651 -0.28525 Alpha virt. eigenvalues -- -0.07091 -0.00091 0.00961 0.02471 0.06193 Alpha virt. eigenvalues -- 0.06488 0.11102 0.11753 0.12693 0.12935 Alpha virt. eigenvalues -- 0.14606 0.16152 0.16659 0.17043 0.18453 Alpha virt. eigenvalues -- 0.18842 0.19319 0.19475 0.19727 0.20693 Alpha virt. eigenvalues -- 0.21218 0.24514 0.28350 0.29131 0.30366 Alpha virt. eigenvalues -- 0.31093 0.31304 0.34585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.442763 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.324181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.325342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.974458 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.305542 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.774668 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.805290 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 5.039593 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.919118 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853124 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858221 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.756883 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.722770 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.702611 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821538 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772400 Mulliken charges: 1 1 C 0.087396 2 C -0.442763 3 C 0.675819 4 C -0.325342 5 C 0.025542 6 C -0.305542 7 H 0.225332 8 H 0.139727 9 H 0.194710 10 C -1.039593 11 C 0.080882 12 H 0.146876 13 H 0.171379 14 H 0.141779 15 O -0.756883 16 S 1.277230 17 O -0.702611 18 H 0.178462 19 H 0.227600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.227123 2 C -0.248053 3 C 0.675819 4 C -0.325342 5 C 0.172418 6 C -0.134162 10 C -0.586661 11 C 0.401123 15 O -0.756883 16 S 1.277230 17 O -0.702611 APT charges: 1 1 C 0.524016 2 C -0.997509 3 C 1.552452 4 C -0.919142 5 C 0.228278 6 C -0.704523 7 H 0.286486 8 H 0.185825 9 H 0.240497 10 C -1.983261 11 C 0.397081 12 H 0.162726 13 H 0.225014 14 H 0.165544 15 O -0.816534 16 S 1.784242 17 O -0.863352 18 H 0.151733 19 H 0.380428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.709841 2 C -0.757012 3 C 1.552452 4 C -0.919142 5 C 0.391005 6 C -0.479509 10 C -1.316347 11 C 0.714358 15 O -0.816534 16 S 1.784242 17 O -0.863352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7582 Y= 0.6850 Z= -0.5549 Tot= 5.8253 N-N= 3.323682348138D+02 E-N=-5.937040913924D+02 KE=-3.402826764446D+01 Exact polarizability: 166.577 -7.165 111.033 -15.055 -1.450 47.373 Approx polarizability: 112.009 -6.453 92.247 -17.255 -6.858 40.413 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 ----1254.6450 -198.9602 -45.7412 -0.1974 -0.0675 -0.0437 Low frequencies --- 13.9338 25.1121 39.5694 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 703.4023077 240.6802751 56.6257561 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 -- -1254.6450 -198.9479 -43.2733 Red. masses -- 1.1537 5.4418 8.3236 Frc consts -- 1.0700 0.1269 0.0092 IR Inten -- 809.1881 6.7950 42.9927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.06 0.00 -0.03 0.11 0.03 -0.03 2 6 0.01 -0.01 0.06 0.07 0.00 -0.04 0.15 -0.01 0.06 3 6 0.00 -0.01 -0.01 0.04 -0.02 0.01 0.12 -0.06 0.09 4 6 -0.01 0.02 -0.04 0.07 0.01 0.10 0.06 -0.04 -0.02 5 6 0.01 0.01 -0.01 0.07 0.01 0.02 0.01 -0.01 -0.13 6 6 0.00 0.01 0.00 0.05 0.01 -0.03 0.04 0.03 -0.13 7 1 0.44 -0.42 -0.18 -0.13 0.25 0.26 0.05 0.08 0.35 8 1 -0.01 -0.01 -0.07 0.07 0.01 -0.04 0.14 0.08 -0.05 9 1 0.01 -0.01 0.02 0.06 0.00 -0.04 0.20 0.00 0.13 10 6 0.05 -0.02 0.01 0.10 -0.04 0.08 0.12 -0.08 0.24 11 6 0.03 -0.01 0.02 0.20 0.00 0.25 0.03 -0.07 -0.04 12 1 0.00 0.00 -0.03 0.05 0.01 0.01 -0.04 -0.02 -0.20 13 1 0.00 0.00 0.00 0.05 0.00 -0.07 0.01 0.05 -0.19 14 1 0.04 -0.01 0.06 0.33 -0.01 0.53 -0.06 -0.07 -0.15 15 8 -0.02 -0.02 -0.02 -0.26 -0.05 -0.26 0.05 0.12 0.24 16 16 -0.02 0.02 0.00 -0.13 0.02 -0.03 -0.09 0.12 -0.04 17 8 0.00 0.00 -0.01 -0.01 0.03 0.00 -0.38 -0.17 -0.22 18 1 0.00 0.01 -0.03 0.01 0.01 -0.05 0.13 -0.10 0.07 19 1 -0.49 0.57 -0.08 0.06 -0.29 0.19 -0.05 -0.14 0.31 4 5 6 A A A Frequencies -- 79.0042 109.9704 138.2087 Red. masses -- 6.3113 4.7142 5.5583 Frc consts -- 0.0232 0.0336 0.0626 IR Inten -- 18.3361 23.9141 23.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.13 -0.09 -0.02 0.03 0.08 0.06 0.23 2 6 -0.07 0.01 0.03 -0.07 0.01 0.20 0.10 -0.03 0.06 3 6 -0.01 0.11 -0.07 -0.07 0.02 0.08 0.04 -0.12 -0.10 4 6 0.09 0.10 -0.10 -0.04 0.03 0.08 -0.05 -0.11 -0.12 5 6 0.17 -0.01 -0.03 -0.08 -0.01 -0.15 -0.10 -0.03 -0.15 6 6 0.13 -0.10 0.10 -0.11 -0.04 -0.22 -0.02 0.05 0.08 7 1 -0.06 0.16 -0.09 -0.12 0.03 -0.07 -0.11 0.06 -0.02 8 1 -0.04 -0.16 0.23 -0.08 -0.01 0.07 0.13 0.15 0.47 9 1 -0.16 0.02 0.05 -0.07 0.03 0.40 0.16 -0.03 0.09 10 6 -0.04 0.15 -0.10 -0.04 0.03 -0.05 0.06 -0.11 -0.11 11 6 0.13 0.20 -0.16 0.06 0.03 0.23 -0.06 -0.18 -0.05 12 1 0.26 -0.01 -0.06 -0.09 -0.03 -0.28 -0.20 -0.05 -0.32 13 1 0.18 -0.18 0.17 -0.14 -0.09 -0.45 -0.03 0.10 0.13 14 1 0.23 0.20 -0.17 0.14 0.03 0.36 -0.14 -0.18 -0.07 15 8 -0.24 0.08 0.13 0.01 0.08 0.04 -0.13 0.15 0.02 16 16 -0.05 -0.05 0.01 0.11 0.01 -0.07 -0.06 0.12 0.01 17 8 0.00 -0.29 0.01 0.12 -0.14 -0.07 0.21 0.00 0.08 18 1 0.05 0.29 -0.21 0.02 0.04 0.18 0.04 -0.25 0.06 19 1 0.04 0.09 -0.10 0.10 -0.02 -0.06 0.04 -0.21 -0.06 7 8 9 A A A Frequencies -- 197.7180 245.7591 268.9707 Red. masses -- 4.4656 3.5947 13.3315 Frc consts -- 0.1029 0.1279 0.5682 IR Inten -- 41.2184 11.5930 183.5563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.19 -0.06 0.00 -0.03 0.00 0.01 0.03 2 6 0.05 -0.04 0.09 -0.07 0.00 -0.13 0.00 0.05 0.09 3 6 0.05 -0.03 0.18 -0.07 0.01 -0.04 -0.03 0.04 0.01 4 6 0.00 -0.02 0.12 -0.05 0.02 -0.11 0.03 0.04 0.09 5 6 0.01 -0.02 0.18 -0.03 0.02 -0.03 0.04 0.02 0.05 6 6 -0.02 -0.03 -0.07 -0.02 0.02 0.13 0.01 0.00 -0.09 7 1 -0.01 -0.02 0.03 0.11 0.04 0.46 -0.24 0.19 -0.13 8 1 -0.01 -0.05 -0.46 -0.08 -0.02 -0.09 -0.01 0.01 0.09 9 1 0.05 -0.03 0.14 -0.09 -0.02 -0.28 -0.03 0.07 0.22 10 6 0.06 0.00 0.08 -0.07 -0.06 0.27 0.04 -0.01 -0.17 11 6 -0.15 0.01 -0.18 0.03 0.03 0.02 0.02 0.11 -0.02 12 1 0.05 0.00 0.38 -0.03 0.02 -0.06 0.06 0.02 0.09 13 1 -0.05 -0.01 -0.13 0.03 0.03 0.31 -0.01 -0.03 -0.22 14 1 -0.26 0.02 -0.44 0.10 0.03 0.11 0.06 0.11 -0.10 15 8 -0.13 0.11 -0.05 0.07 0.02 -0.05 0.48 -0.29 -0.06 16 16 -0.01 0.05 -0.04 0.04 0.06 -0.02 -0.37 0.16 -0.01 17 8 0.18 -0.08 0.01 0.13 -0.16 -0.03 0.18 -0.26 0.10 18 1 -0.13 0.04 -0.13 0.02 0.05 0.02 0.00 0.14 -0.04 19 1 0.07 0.09 0.05 -0.38 -0.20 0.39 0.15 -0.02 -0.16 10 11 12 A A A Frequencies -- 325.3964 355.8995 388.4406 Red. masses -- 3.0402 7.1901 2.9904 Frc consts -- 0.1897 0.5366 0.2658 IR Inten -- 10.8140 56.0944 38.1671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.03 0.02 -0.08 -0.05 0.02 -0.05 2 6 -0.03 0.01 0.03 -0.02 0.06 0.09 -0.02 0.04 0.16 3 6 0.04 0.09 -0.02 -0.05 0.01 -0.06 -0.04 -0.02 -0.16 4 6 0.09 0.07 -0.06 -0.01 0.02 -0.11 -0.02 -0.01 -0.16 5 6 0.09 0.05 -0.02 0.05 0.02 0.07 0.05 0.05 0.15 6 6 0.05 -0.03 -0.04 0.03 0.02 0.00 0.00 0.02 -0.06 7 1 0.00 0.22 0.14 0.17 -0.05 0.26 0.00 0.10 0.15 8 1 -0.03 -0.06 0.05 -0.06 -0.03 -0.18 -0.06 0.00 -0.06 9 1 -0.07 0.02 0.10 -0.01 0.07 0.27 0.01 0.08 0.53 10 6 -0.08 0.21 0.09 0.03 -0.18 0.05 -0.01 -0.09 -0.06 11 6 -0.10 -0.24 0.04 0.08 0.06 0.02 0.02 -0.06 -0.03 12 1 0.15 0.05 0.03 0.09 0.05 0.26 0.12 0.09 0.51 13 1 0.08 -0.09 -0.06 0.05 0.01 0.08 0.02 0.00 -0.04 14 1 -0.41 -0.25 0.21 0.25 0.05 0.24 0.10 -0.07 0.20 15 8 0.01 -0.02 0.00 -0.01 0.01 0.34 0.01 0.01 -0.07 16 16 -0.04 -0.03 -0.03 -0.12 -0.13 -0.19 0.05 0.04 0.07 17 8 0.04 0.00 0.01 0.18 0.24 -0.01 -0.07 -0.05 0.01 18 1 0.07 -0.60 0.03 -0.01 0.09 -0.10 0.00 -0.08 -0.11 19 1 -0.12 0.18 0.10 -0.07 -0.40 0.17 -0.08 -0.39 0.07 13 14 15 A A A Frequencies -- 426.6816 455.2416 536.7345 Red. masses -- 2.2239 4.0384 3.9271 Frc consts -- 0.2385 0.4931 0.6666 IR Inten -- 9.8162 43.4857 4.3015 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.16 0.02 -0.16 -0.02 0.12 -0.09 -0.03 2 6 -0.01 0.01 -0.12 -0.03 0.01 -0.01 0.15 -0.12 0.04 3 6 0.00 0.02 -0.10 0.05 0.18 -0.05 0.16 -0.01 -0.14 4 6 0.00 0.00 0.08 -0.10 0.20 -0.01 -0.14 -0.02 -0.08 5 6 0.02 -0.01 0.11 0.01 -0.01 -0.06 -0.15 -0.04 0.05 6 6 -0.02 -0.04 -0.17 -0.05 -0.14 0.05 -0.17 -0.06 0.03 7 1 0.24 -0.08 0.13 0.35 -0.03 0.09 0.02 0.43 0.23 8 1 0.07 0.05 0.58 0.00 -0.19 -0.08 0.21 0.07 -0.05 9 1 -0.03 0.01 -0.17 -0.24 0.02 -0.02 0.11 -0.09 0.23 10 6 0.00 -0.03 0.06 0.27 -0.13 -0.05 0.01 0.25 0.01 11 6 -0.05 0.03 -0.03 -0.18 0.04 0.07 -0.01 0.09 0.04 12 1 0.06 0.00 0.23 0.16 -0.02 -0.17 -0.07 -0.02 0.16 13 1 -0.09 -0.08 -0.52 -0.01 -0.16 0.12 -0.21 0.07 0.08 14 1 -0.01 0.03 -0.02 -0.38 0.04 0.15 0.29 0.09 0.16 15 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 0.02 16 16 0.01 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 -0.01 17 8 0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 18 1 -0.11 0.07 -0.10 -0.06 -0.15 0.10 -0.12 0.27 -0.01 19 1 -0.24 -0.04 0.11 0.27 -0.34 0.05 -0.24 0.13 0.11 16 17 18 A A A Frequencies -- 552.7947 642.8429 666.8167 Red. masses -- 5.9064 1.8914 1.1877 Frc consts -- 1.0634 0.4605 0.3111 IR Inten -- 0.7062 26.7548 28.6061 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 -0.07 -0.04 0.01 -0.03 -0.02 0.01 0.00 2 6 0.08 0.31 0.02 -0.01 -0.01 0.05 0.00 -0.02 0.02 3 6 -0.13 0.03 -0.03 0.00 0.01 -0.14 0.01 0.00 0.00 4 6 -0.16 -0.02 0.02 0.07 -0.03 0.20 0.03 -0.01 0.06 5 6 0.01 -0.33 -0.02 0.00 0.00 -0.04 0.01 0.01 -0.01 6 6 0.24 -0.03 -0.01 0.02 0.03 0.04 0.01 0.02 0.02 7 1 -0.05 -0.10 -0.03 0.32 0.15 0.28 0.03 0.03 0.03 8 1 0.15 -0.18 -0.09 -0.05 -0.01 -0.17 -0.03 -0.01 -0.14 9 1 0.08 0.32 0.20 0.00 0.01 0.19 0.00 -0.03 -0.08 10 6 -0.16 0.00 0.01 -0.02 0.02 -0.06 0.01 0.01 -0.01 11 6 -0.14 0.03 0.06 0.00 0.00 0.00 -0.05 -0.03 -0.07 12 1 -0.02 -0.32 -0.12 -0.11 -0.03 -0.31 -0.08 -0.02 -0.29 13 1 0.14 0.20 0.07 0.03 0.01 0.05 -0.01 -0.02 -0.10 14 1 0.00 0.03 0.22 -0.15 0.01 -0.40 0.28 -0.05 0.54 15 8 0.00 0.01 -0.02 -0.01 0.00 0.00 0.02 0.01 0.01 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.21 0.07 0.00 0.06 0.05 0.14 -0.38 0.03 -0.58 19 1 -0.22 0.05 0.00 -0.47 -0.29 0.17 0.00 -0.04 0.02 19 20 21 A A A Frequencies -- 785.3851 819.7042 848.3359 Red. masses -- 1.2472 3.8213 1.9767 Frc consts -- 0.4533 1.5128 0.8381 IR Inten -- 23.1260 25.7423 43.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.21 -0.14 -0.02 -0.03 0.01 0.01 2 6 0.00 0.03 0.06 0.06 0.13 -0.04 -0.06 0.10 0.00 3 6 0.00 -0.01 0.03 -0.09 0.01 -0.03 0.03 0.10 0.00 4 6 -0.02 0.01 -0.07 0.11 0.01 0.04 0.03 -0.11 -0.03 5 6 0.01 0.00 0.06 -0.02 0.20 0.02 -0.07 -0.09 0.03 6 6 0.00 -0.01 0.03 -0.21 -0.10 0.11 -0.04 -0.01 0.02 7 1 -0.03 0.16 0.12 -0.13 -0.31 -0.21 0.57 -0.26 -0.06 8 1 -0.04 -0.07 -0.47 0.23 -0.06 -0.11 -0.08 -0.07 -0.05 9 1 -0.01 -0.04 -0.56 -0.04 0.17 0.38 -0.15 0.10 -0.02 10 6 0.00 0.00 -0.05 -0.14 -0.08 0.04 0.05 0.10 0.03 11 6 0.02 0.00 0.01 0.08 -0.03 -0.04 0.08 -0.09 -0.03 12 1 -0.03 -0.02 -0.16 0.01 0.15 -0.35 -0.17 -0.09 0.02 13 1 -0.11 -0.06 -0.53 -0.28 -0.09 -0.25 -0.11 0.06 -0.08 14 1 -0.05 0.00 -0.07 -0.04 -0.03 -0.04 0.33 -0.08 -0.14 15 8 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 0.04 -0.03 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 18 1 0.10 -0.03 0.12 0.09 -0.14 -0.10 0.06 0.06 0.06 19 1 -0.15 -0.09 0.03 0.09 0.00 -0.06 0.47 -0.21 0.04 22 23 24 A A A Frequencies -- 866.0660 877.0265 949.5475 Red. masses -- 1.5333 1.8762 1.5217 Frc consts -- 0.6776 0.8503 0.8084 IR Inten -- 20.8815 299.9558 9.4867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 0.02 0.01 0.01 0.02 -0.02 0.03 2 6 0.00 -0.07 -0.06 0.07 -0.12 0.02 0.01 0.00 0.01 3 6 0.02 0.00 -0.06 0.00 -0.04 0.02 0.00 0.01 -0.02 4 6 -0.04 0.01 -0.04 -0.02 0.05 -0.02 -0.03 -0.01 0.00 5 6 0.03 -0.02 0.08 0.04 0.03 -0.02 0.06 0.10 -0.05 6 6 0.07 0.05 0.07 0.04 0.02 -0.01 0.03 0.00 -0.01 7 1 -0.11 -0.09 -0.12 0.50 -0.45 -0.14 -0.08 -0.01 -0.02 8 1 -0.05 0.02 0.01 0.08 0.10 -0.08 -0.01 -0.06 -0.14 9 1 0.04 -0.01 0.52 0.22 -0.13 -0.09 -0.04 -0.01 -0.05 10 6 0.01 0.00 0.06 -0.14 0.03 -0.02 -0.01 -0.02 0.02 11 6 -0.03 0.02 0.03 -0.04 0.07 0.03 -0.09 -0.10 0.06 12 1 -0.12 -0.08 -0.47 0.09 0.04 0.05 0.15 0.10 0.10 13 1 -0.03 -0.07 -0.54 0.06 -0.01 0.00 0.10 -0.14 -0.01 14 1 -0.03 0.03 -0.05 -0.15 0.06 0.13 0.47 -0.05 -0.34 15 8 0.00 0.00 0.00 0.03 0.07 -0.04 0.01 0.02 -0.01 16 16 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.02 -0.02 0.06 -0.01 0.00 0.02 18 1 0.03 0.04 0.14 0.01 -0.05 0.03 -0.32 0.60 0.20 19 1 0.23 0.14 -0.06 0.19 -0.49 0.09 0.06 0.06 -0.03 25 26 27 A A A Frequencies -- 964.9668 970.6824 982.0739 Red. masses -- 1.5370 3.3399 2.2254 Frc consts -- 0.8432 1.8541 1.2646 IR Inten -- 10.3300 20.3301 18.1452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.07 -0.02 0.03 0.06 -0.01 -0.02 -0.13 2 6 -0.01 0.00 -0.04 -0.02 0.02 0.05 -0.01 0.02 -0.01 3 6 0.02 0.00 -0.05 0.06 0.00 -0.13 0.00 0.00 0.13 4 6 0.02 0.00 0.06 0.03 0.00 0.03 0.00 0.00 -0.03 5 6 -0.04 -0.04 -0.14 -0.01 -0.02 0.07 -0.01 0.01 -0.05 6 6 0.01 0.00 0.08 -0.02 -0.03 -0.09 0.01 0.01 0.12 7 1 -0.08 -0.02 -0.04 -0.35 0.12 0.04 0.08 0.24 0.23 8 1 -0.06 -0.05 -0.44 -0.07 -0.05 -0.31 0.05 0.03 0.62 9 1 0.01 0.02 0.23 -0.07 -0.01 -0.17 -0.02 0.02 0.05 10 6 0.01 -0.01 0.03 0.03 -0.09 0.07 0.04 -0.02 -0.08 11 6 0.01 0.03 -0.01 0.01 0.05 0.00 0.01 -0.02 0.00 12 1 0.16 0.05 0.69 -0.07 -0.06 -0.28 0.05 0.03 0.17 13 1 -0.08 -0.03 -0.36 0.06 0.06 0.42 -0.09 -0.06 -0.44 14 1 -0.11 0.02 0.09 -0.11 0.04 0.07 0.06 -0.01 0.02 15 8 0.01 0.02 -0.01 0.09 0.21 -0.09 0.05 0.11 -0.05 16 16 0.00 -0.01 0.00 -0.03 -0.08 -0.04 -0.01 -0.05 -0.03 17 8 0.00 0.00 0.01 -0.06 -0.03 0.16 -0.05 -0.02 0.10 18 1 0.01 -0.11 -0.10 0.12 -0.14 0.05 -0.01 0.03 0.00 19 1 0.06 0.12 -0.04 0.09 0.46 -0.16 -0.39 0.03 0.03 28 29 30 A A A Frequencies -- 1016.5889 1094.1314 1097.8329 Red. masses -- 2.0707 1.7239 1.4436 Frc consts -- 1.2608 1.2159 1.0251 IR Inten -- 131.4333 50.5777 58.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.13 -0.07 0.12 -0.02 0.03 -0.06 0.01 2 6 -0.01 0.00 -0.17 0.00 0.08 -0.01 0.00 -0.04 0.01 3 6 -0.02 -0.01 0.16 0.04 -0.07 -0.01 -0.02 0.03 -0.01 4 6 -0.02 0.00 -0.05 0.00 0.04 -0.02 -0.02 0.01 -0.03 5 6 0.02 0.01 0.04 0.01 -0.04 0.01 -0.01 0.00 0.00 6 6 -0.02 -0.01 -0.07 -0.07 -0.12 0.03 0.03 0.07 -0.02 7 1 0.16 0.15 0.16 0.02 -0.02 -0.02 -0.06 -0.02 -0.04 8 1 -0.05 -0.07 -0.48 -0.06 0.11 0.02 0.03 -0.05 -0.01 9 1 0.05 0.07 0.62 0.53 0.06 -0.02 -0.28 -0.03 -0.02 10 6 0.03 0.01 -0.09 0.01 0.02 0.01 0.01 0.00 0.01 11 6 0.01 -0.02 0.00 0.03 -0.02 0.07 0.07 -0.02 0.09 12 1 -0.03 -0.01 -0.12 0.45 -0.06 -0.16 -0.25 0.01 0.06 13 1 0.05 0.01 0.23 0.01 -0.25 0.02 -0.05 0.22 -0.02 14 1 0.04 -0.02 0.01 -0.18 0.00 -0.31 -0.34 0.00 -0.44 15 8 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 16 16 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.03 17 8 -0.02 -0.01 0.03 -0.01 0.00 0.02 -0.02 -0.01 0.06 18 1 -0.02 0.02 -0.01 -0.26 0.06 -0.37 -0.34 0.01 -0.57 19 1 -0.33 -0.11 0.07 0.04 -0.03 0.01 0.03 -0.03 0.01 31 32 33 A A A Frequencies -- 1135.5769 1154.0029 1180.0212 Red. masses -- 8.1640 1.4546 1.1378 Frc consts -- 6.2027 1.1413 0.9335 IR Inten -- 245.0167 49.7821 210.2233 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 2 6 0.00 -0.04 0.00 0.02 -0.07 0.01 0.01 -0.01 0.00 3 6 -0.02 0.02 0.03 -0.06 0.10 0.01 -0.04 0.02 0.00 4 6 0.01 0.03 -0.05 0.05 0.06 0.00 -0.01 -0.03 0.00 5 6 -0.01 -0.02 0.01 0.01 -0.10 0.01 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 7 1 0.13 0.17 0.23 -0.12 -0.02 -0.05 0.37 0.26 0.49 8 1 0.09 0.13 -0.03 0.34 0.64 -0.11 0.17 0.29 -0.05 9 1 -0.05 -0.02 0.04 -0.17 -0.04 0.01 0.01 -0.01 0.00 10 6 -0.03 -0.03 -0.04 -0.01 -0.03 0.00 -0.06 -0.05 -0.02 11 6 0.06 -0.02 0.10 0.00 -0.05 -0.01 0.00 0.01 0.00 12 1 0.02 -0.02 -0.02 0.36 -0.09 -0.07 -0.13 0.00 0.03 13 1 -0.08 0.16 0.00 -0.20 0.35 -0.01 0.13 -0.27 0.01 14 1 -0.23 0.00 -0.30 0.20 -0.04 -0.07 -0.06 0.01 0.00 15 8 0.11 0.25 -0.08 0.00 -0.01 0.00 -0.01 -0.02 0.01 16 16 -0.13 -0.15 0.24 0.01 0.00 -0.01 0.01 0.02 -0.01 17 8 0.15 0.06 -0.39 -0.01 0.00 0.02 -0.01 0.00 0.01 18 1 -0.28 0.05 -0.46 0.02 0.03 0.07 -0.01 -0.02 -0.03 19 1 0.04 0.11 -0.09 -0.09 -0.02 0.01 0.36 0.36 -0.24 34 35 36 A A A Frequencies -- 1183.8564 1241.8572 1312.3378 Red. masses -- 1.1180 1.3387 1.2744 Frc consts -- 0.9232 1.2164 1.2931 IR Inten -- 163.6855 79.8883 33.4649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 -0.04 0.01 0.02 -0.01 0.00 2 6 0.03 0.02 0.00 0.02 -0.04 0.00 0.05 -0.04 0.00 3 6 -0.02 0.04 0.00 -0.09 0.11 -0.01 -0.05 0.06 0.00 4 6 -0.03 -0.04 0.00 0.04 0.05 0.00 -0.06 -0.02 0.03 5 6 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.05 0.00 0.01 6 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.08 -0.01 7 1 -0.20 -0.11 -0.25 -0.11 0.03 -0.02 -0.02 0.02 0.02 8 1 0.21 0.39 -0.07 -0.05 -0.11 0.01 -0.12 -0.24 0.03 9 1 -0.12 0.03 -0.02 0.82 -0.07 -0.05 0.04 -0.03 -0.01 10 6 0.04 0.03 0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 11 6 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.01 12 1 -0.31 -0.01 0.08 -0.47 -0.01 0.13 0.41 -0.01 -0.08 13 1 0.29 -0.63 0.02 -0.05 0.08 0.00 0.14 -0.24 0.01 14 1 -0.05 0.00 -0.01 0.09 -0.02 -0.06 0.45 0.01 -0.28 15 8 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.05 -0.04 0.01 0.02 0.03 0.16 -0.55 -0.19 19 1 -0.19 -0.16 0.12 -0.02 0.03 0.00 0.00 0.02 -0.01 37 38 39 A A A Frequencies -- 1331.5700 1350.1129 1420.4203 Red. masses -- 2.2970 1.7078 4.2232 Frc consts -- 2.3996 1.8341 5.0202 IR Inten -- 156.7452 52.1503 110.7209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.02 0.02 0.06 -0.01 -0.07 0.21 -0.02 2 6 0.03 -0.01 0.00 0.11 -0.06 0.00 0.23 -0.05 -0.01 3 6 0.14 -0.02 0.02 -0.04 0.09 0.01 -0.09 0.13 0.01 4 6 0.11 0.18 -0.03 0.07 0.03 -0.01 -0.12 -0.18 0.02 5 6 -0.04 -0.06 0.01 -0.08 -0.07 0.03 0.23 0.07 -0.06 6 6 -0.01 -0.07 0.01 -0.05 0.06 0.00 -0.06 -0.22 0.04 7 1 0.00 -0.06 0.04 -0.03 0.00 0.02 -0.02 0.02 0.00 8 1 -0.13 -0.16 0.05 -0.24 -0.39 0.07 -0.32 -0.29 0.06 9 1 -0.35 0.01 0.05 -0.17 -0.03 0.00 -0.39 0.02 -0.01 10 6 -0.11 -0.08 -0.03 -0.03 -0.03 -0.01 0.00 0.00 0.00 11 6 -0.06 0.00 0.04 0.06 -0.06 -0.04 -0.01 0.04 0.01 12 1 -0.59 -0.04 0.13 0.24 -0.06 -0.04 -0.28 0.03 0.07 13 1 0.03 -0.15 0.01 0.15 -0.35 0.02 -0.30 0.39 0.01 14 1 0.46 0.03 -0.24 -0.39 -0.05 0.23 -0.06 0.01 -0.01 15 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.21 -0.07 -0.10 0.49 0.15 0.01 -0.16 -0.06 19 1 -0.07 -0.02 -0.04 -0.01 0.01 -0.02 -0.03 0.04 -0.01 40 41 42 A A A Frequencies -- 1504.7477 1601.2696 1647.2232 Red. masses -- 6.2408 9.9276 9.3638 Frc consts -- 8.3257 14.9976 14.9696 IR Inten -- 843.0504 254.5571 370.7130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.39 0.35 -0.08 -0.06 -0.09 0.02 2 6 -0.13 -0.01 0.01 -0.34 -0.25 0.06 0.08 0.06 -0.01 3 6 0.38 0.37 0.07 -0.23 0.03 -0.02 -0.10 -0.02 0.01 4 6 -0.03 -0.26 -0.03 0.12 -0.12 -0.05 0.50 -0.31 -0.25 5 6 -0.05 0.06 0.00 -0.27 0.17 0.04 0.06 -0.09 0.00 6 6 0.06 -0.02 -0.01 0.21 -0.28 -0.01 -0.14 0.15 0.01 7 1 -0.20 -0.13 -0.08 0.00 0.05 -0.07 0.03 0.03 -0.02 8 1 0.08 0.10 -0.01 0.18 -0.09 0.02 -0.07 -0.04 0.00 9 1 0.44 -0.04 0.03 -0.02 -0.20 0.06 -0.02 0.07 -0.03 10 6 -0.22 -0.18 -0.05 0.16 0.06 0.02 0.07 0.03 0.00 11 6 0.01 0.05 0.04 -0.06 0.06 0.05 -0.36 0.27 0.23 12 1 0.23 0.03 -0.07 0.01 0.14 -0.06 0.14 -0.10 -0.03 13 1 0.04 0.04 -0.01 0.18 -0.15 -0.02 -0.08 -0.06 0.02 14 1 -0.21 0.04 0.09 -0.02 0.06 -0.01 -0.01 0.28 -0.02 15 8 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 16 16 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.02 -0.07 -0.09 -0.03 -0.04 -0.30 -0.12 0.00 19 1 -0.33 -0.03 -0.02 -0.02 0.02 0.07 -0.05 0.02 0.02 43 44 45 A A A Frequencies -- 1712.8624 2666.5637 2706.3162 Red. masses -- 9.4446 1.0937 1.0910 Frc consts -- 16.3260 4.5821 4.7079 IR Inten -- 267.3465 59.4529 168.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.10 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.45 -0.20 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.40 0.26 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.00 -0.02 0.01 0.01 -0.01 -0.24 -0.43 0.39 8 1 0.00 -0.28 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.14 0.02 0.00 0.01 0.00 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 11 6 0.00 -0.01 -0.01 0.06 0.06 -0.03 0.00 0.00 0.00 12 1 -0.09 -0.19 0.06 0.00 0.02 0.00 0.00 0.00 0.00 13 1 -0.07 -0.26 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.03 -0.41 -0.03 0.00 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 0.03 -0.72 -0.33 0.43 -0.02 -0.01 0.01 19 1 0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.19 0.27 0.69 46 47 48 A A A Frequencies -- 2733.5356 2734.3360 2737.9314 Red. masses -- 1.0670 1.0667 1.0700 Frc consts -- 4.6975 4.6988 4.7257 IR Inten -- 68.3811 21.4653 172.2891 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.05 0.03 0.00 0.01 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.02 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 -0.01 0.00 5 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.01 6 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.00 7 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 8 1 -0.50 0.29 0.02 0.63 -0.36 -0.02 -0.14 0.08 0.00 9 1 -0.01 -0.17 0.02 0.01 0.23 -0.02 0.00 0.04 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.01 -0.02 -0.01 12 1 0.00 -0.37 0.04 0.00 -0.18 0.02 0.00 0.86 -0.10 13 1 0.13 0.06 -0.03 -0.10 -0.04 0.02 -0.20 -0.09 0.05 14 1 0.00 0.61 0.02 0.00 0.55 0.02 0.00 0.37 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.13 0.14 -0.20 -0.11 0.12 -0.12 -0.07 0.07 19 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 2753.1511 2763.2614 2788.3630 Red. masses -- 1.0715 1.0771 1.0513 Frc consts -- 4.7852 4.8456 4.8157 IR Inten -- 152.2053 195.0479 250.1460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.01 0.00 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.01 -0.06 -0.03 0.02 0.00 0.00 0.00 7 1 -0.03 -0.05 0.05 0.03 0.05 -0.06 -0.26 -0.50 0.51 8 1 -0.19 0.11 0.01 0.20 -0.11 -0.01 0.04 -0.02 0.00 9 1 0.04 0.90 -0.09 -0.01 -0.28 0.03 -0.01 -0.13 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.05 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 0.25 -0.03 0.00 0.03 0.00 13 1 0.31 0.15 -0.08 0.78 0.37 -0.20 0.05 0.02 -0.01 14 1 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.03 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 -0.03 -0.01 0.02 -0.02 -0.01 0.01 19 1 -0.02 -0.03 -0.08 0.01 0.02 0.07 -0.12 -0.19 -0.58 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 783.226403064.199133530.79913 X 0.99999 0.00088 -0.00445 Y -0.00079 0.99981 0.01937 Z 0.00447 -0.01936 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11059 0.02827 0.02453 Rotational constants (GHZ): 2.30424 0.58898 0.51114 3 imaginary frequencies ignored. Zero-point vibrational energy 336881.2 (Joules/Mol) 80.51654 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 113.67 158.22 198.85 284.47 353.59 (Kelvin) 386.99 468.17 512.06 558.88 613.90 654.99 772.24 795.35 924.91 959.40 1129.99 1179.37 1220.56 1246.07 1261.84 1366.19 1388.37 1396.59 1412.98 1462.64 1574.21 1579.53 1633.84 1660.35 1697.79 1703.30 1786.75 1888.16 1915.83 1942.51 2043.67 2164.99 2303.87 2369.98 2464.42 3836.59 3893.78 3932.94 3934.09 3939.27 3961.17 3975.71 4011.83 Zero-point correction= 0.128311 (Hartree/Particle) Thermal correction to Energy= 0.137811 Thermal correction to Enthalpy= 0.138756 Thermal correction to Gibbs Free Energy= 0.093087 Sum of electronic and zero-point Energies= 0.189146 Sum of electronic and thermal Energies= 0.198646 Sum of electronic and thermal Enthalpies= 0.199590 Sum of electronic and thermal Free Energies= 0.153922 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.478 36.054 96.117 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.517 Vibrational 84.700 30.092 24.335 Vibration 1 0.600 1.963 3.915 Vibration 2 0.606 1.941 3.269 Vibration 3 0.614 1.915 2.829 Vibration 4 0.637 1.843 2.154 Vibration 5 0.660 1.770 1.761 Vibration 6 0.673 1.730 1.603 Vibration 7 0.710 1.625 1.283 Vibration 8 0.731 1.563 1.140 Vibration 9 0.757 1.495 1.006 Vibration 10 0.788 1.412 0.870 Vibration 11 0.814 1.349 0.780 Vibration 12 0.892 1.169 0.572 Vibration 13 0.908 1.134 0.538 Q Log10(Q) Ln(Q) Total Bot 0.152354D-42 -42.817147 -98.590123 Total V=0 0.159153D+17 16.201815 37.306058 Vib (Bot) 0.170787D-56 -56.767546 -130.712105 Vib (Bot) 1 0.260714D+01 0.416164 0.958254 Vib (Bot) 2 0.186244D+01 0.270082 0.621887 Vib (Bot) 3 0.147193D+01 0.167887 0.386574 Vib (Bot) 4 0.100936D+01 0.004046 0.009315 Vib (Bot) 5 0.795743D+00 -0.099227 -0.228479 Vib (Bot) 6 0.718899D+00 -0.143332 -0.330034 Vib (Bot) 7 0.575829D+00 -0.239707 -0.551945 Vib (Bot) 8 0.516407D+00 -0.287007 -0.660859 Vib (Bot) 9 0.462699D+00 -0.334701 -0.770678 Vib (Bot) 10 0.409413D+00 -0.387839 -0.893031 Vib (Bot) 11 0.375088D+00 -0.425867 -0.980594 Vib (Bot) 12 0.296094D+00 -0.528571 -1.217079 Vib (Bot) 13 0.283127D+00 -0.548018 -1.261859 Vib (V=0) 0.178409D+03 2.251416 5.184077 Vib (V=0) 1 0.315465D+01 0.498952 1.148879 Vib (V=0) 2 0.242839D+01 0.385318 0.887227 Vib (V=0) 3 0.205453D+01 0.312713 0.720049 Vib (V=0) 4 0.162641D+01 0.211231 0.486377 Vib (V=0) 5 0.143979D+01 0.158299 0.364498 Vib (V=0) 6 0.137568D+01 0.138518 0.318948 Vib (V=0) 7 0.126261D+01 0.101270 0.233183 Vib (V=0) 8 0.121880D+01 0.085933 0.197869 Vib (V=0) 9 0.118124D+01 0.072339 0.166566 Vib (V=0) 10 0.114623D+01 0.059273 0.136482 Vib (V=0) 11 0.112505D+01 0.051173 0.117830 Vib (V=0) 12 0.108110D+01 0.033864 0.077975 Vib (V=0) 13 0.107460D+01 0.031245 0.071945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.104204D+07 6.017885 13.856692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007212 0.000007066 0.000003503 2 6 0.000013804 -0.000003184 -0.000000186 3 6 -0.000005462 0.000007419 0.000004211 4 6 0.000009140 -0.000000421 -0.000006974 5 6 0.000015199 0.000005584 -0.000003810 6 6 -0.000009302 -0.000011280 -0.000001164 7 1 0.000004194 0.000000377 -0.000002602 8 1 0.000000219 0.000000300 -0.000000603 9 1 -0.000000869 -0.000000155 0.000000407 10 6 0.015453026 0.010505950 0.004214217 11 6 0.003201822 -0.000814537 0.003086158 12 1 0.000000579 -0.000000522 0.000001230 13 1 -0.000000226 -0.000000149 -0.000000087 14 1 0.000000221 0.000000718 -0.000000961 15 8 -0.003201719 0.000800626 -0.003089037 16 16 -0.015467114 -0.010497413 -0.004209000 17 8 -0.000002069 0.000001574 0.000004447 18 1 -0.000003219 -0.000002458 0.000000991 19 1 -0.000001013 0.000000508 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.015467114 RMS 0.003687219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018298636 RMS 0.001923139 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07622 0.00208 0.00684 0.00843 0.00933 Eigenvalues --- 0.01055 0.01496 0.01721 0.01961 0.02223 Eigenvalues --- 0.02363 0.02490 0.02889 0.03023 0.03579 Eigenvalues --- 0.04027 0.04324 0.05181 0.05414 0.06143 Eigenvalues --- 0.06483 0.07191 0.09270 0.10151 0.10822 Eigenvalues --- 0.10865 0.11008 0.12840 0.14550 0.14850 Eigenvalues --- 0.16130 0.25207 0.25774 0.25933 0.26003 Eigenvalues --- 0.26879 0.27007 0.27735 0.27864 0.30281 Eigenvalues --- 0.33500 0.39228 0.42350 0.43438 0.49491 Eigenvalues --- 0.55035 0.61835 0.64355 0.698721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: D19 D22 D17 D20 A24 1 0.45850 0.40594 0.39311 0.34055 0.33071 A22 D18 A21 A19 D21 1 -0.20971 0.17177 -0.17128 0.15292 0.11922 Angle between quadratic step and forces= 76.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008455 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57142 0.00009 0.00000 0.00002 0.00002 2.57143 R2 2.72930 0.00010 0.00000 -0.00002 -0.00002 2.72928 R3 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R4 2.74405 -0.00002 0.00000 -0.00001 -0.00001 2.74404 R5 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R6 2.76926 -0.00048 0.00000 -0.00001 -0.00001 2.76925 R7 2.63439 0.00041 0.00000 0.00000 0.00000 2.63439 R8 2.75778 -0.00010 0.00000 -0.00001 -0.00001 2.75777 R9 2.57296 -0.00075 0.00000 -0.00001 -0.00001 2.57295 R10 2.56360 0.00002 0.00000 0.00002 0.00002 2.56362 R11 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R12 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 R13 2.03559 0.00000 0.00000 0.00001 0.00001 2.03560 R14 4.53534 -0.01830 0.00000 0.00000 0.00000 4.53534 R15 2.04024 0.00000 0.00000 -0.00001 -0.00001 2.04023 R16 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R17 4.54788 -0.00506 0.00000 0.00000 0.00000 4.54788 R18 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R19 2.76399 0.00012 0.00000 -0.00004 -0.00004 2.76395 R20 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 A1 2.11139 0.00004 0.00000 0.00000 0.00000 2.11138 A2 2.11527 -0.00002 0.00000 0.00000 0.00000 2.11527 A3 2.05630 -0.00002 0.00000 0.00001 0.00001 2.05631 A4 2.12367 -0.00007 0.00000 0.00000 0.00000 2.12367 A5 2.12106 0.00003 0.00000 -0.00001 -0.00001 2.12105 A6 2.03670 0.00004 0.00000 0.00001 0.00001 2.03672 A7 2.00745 -0.00011 0.00000 0.00001 0.00001 2.00746 A8 2.10656 0.00020 0.00000 -0.00005 -0.00005 2.10651 A9 2.16787 -0.00010 0.00000 0.00004 0.00004 2.16791 A10 2.06120 0.00038 0.00000 -0.00002 -0.00002 2.06118 A11 2.12417 -0.00118 0.00000 0.00007 0.00007 2.12423 A12 2.09595 0.00081 0.00000 -0.00005 -0.00005 2.09590 A13 2.10546 -0.00023 0.00000 0.00001 0.00001 2.10547 A14 2.04948 0.00012 0.00000 0.00000 0.00000 2.04949 A15 2.12754 0.00011 0.00000 -0.00001 -0.00001 2.12753 A16 2.08758 -0.00004 0.00000 -0.00001 -0.00001 2.08758 A17 2.06666 0.00002 0.00000 0.00001 0.00001 2.06667 A18 2.12894 0.00002 0.00000 0.00000 0.00000 2.12893 A19 2.09328 -0.00024 0.00000 0.00002 0.00002 2.09331 A20 2.09788 0.00113 0.00000 -0.00007 -0.00007 2.09781 A21 2.05123 -0.00011 0.00000 0.00001 0.00001 2.05123 A22 1.73281 -0.00043 0.00000 -0.00004 -0.00004 1.73278 A23 1.90588 0.00007 0.00000 0.00003 0.00003 1.90592 A24 1.46958 -0.00043 0.00000 0.00004 0.00004 1.46962 A25 2.14177 0.00042 0.00000 0.00002 0.00002 2.14179 A26 1.75570 -0.00141 0.00000 -0.00008 -0.00008 1.75562 A27 2.15066 -0.00038 0.00000 -0.00004 -0.00004 2.15062 A28 1.75635 0.00086 0.00000 0.00008 0.00008 1.75644 A29 1.98715 -0.00001 0.00000 0.00001 0.00001 1.98716 A30 1.25884 0.00022 0.00000 0.00004 0.00004 1.25888 A31 1.82155 -0.00065 0.00000 -0.00003 -0.00003 1.82152 A32 1.70201 0.00146 0.00000 -0.00005 -0.00005 1.70195 A33 1.68067 0.00005 0.00000 0.00002 0.00002 1.68069 A34 2.09711 -0.00022 0.00000 -0.00003 -0.00003 2.09708 D1 0.02701 0.00000 0.00000 -0.00002 -0.00002 0.02699 D2 3.10310 -0.00002 0.00000 -0.00002 -0.00002 3.10308 D3 -3.09132 0.00001 0.00000 -0.00002 -0.00002 -3.09134 D4 -0.01522 -0.00002 0.00000 -0.00003 -0.00003 -0.01525 D5 0.11295 0.00001 0.00000 -0.00001 -0.00001 0.11294 D6 -3.03088 -0.00001 0.00000 0.00000 0.00000 -3.03088 D7 -3.05115 0.00001 0.00000 0.00000 0.00000 -3.05115 D8 0.08821 -0.00002 0.00000 0.00001 0.00001 0.08822 D9 -0.28711 -0.00001 0.00000 0.00001 0.00001 -0.28710 D10 2.80181 -0.00007 0.00000 0.00002 0.00002 2.80184 D11 2.91697 0.00001 0.00000 0.00002 0.00002 2.91699 D12 -0.27730 -0.00005 0.00000 0.00003 0.00003 -0.27726 D13 0.41296 0.00011 0.00000 0.00001 0.00001 0.41297 D14 -2.66298 -0.00002 0.00000 -0.00001 -0.00001 -2.66300 D15 -2.67386 0.00017 0.00000 0.00000 0.00000 -2.67386 D16 0.53338 0.00003 0.00000 -0.00002 -0.00002 0.53336 D17 1.12693 -0.00012 0.00000 0.00003 0.00003 1.12696 D18 -3.00246 0.00016 0.00000 -0.00008 -0.00008 -3.00254 D19 -1.25933 0.00023 0.00000 -0.00007 -0.00007 -1.25940 D20 -2.07239 -0.00019 0.00000 0.00005 0.00005 -2.07234 D21 0.08141 0.00010 0.00000 -0.00006 -0.00006 0.08134 D22 1.82454 0.00017 0.00000 -0.00005 -0.00005 1.82448 D23 -0.29737 -0.00008 0.00000 -0.00003 -0.00003 -0.29740 D24 2.88372 -0.00006 0.00000 -0.00005 -0.00005 2.88367 D25 2.77968 -0.00003 0.00000 0.00000 0.00000 2.77968 D26 -0.32242 -0.00001 0.00000 -0.00002 -0.00002 -0.32244 D27 -3.02771 0.00038 0.00000 0.00001 0.00001 -3.02769 D28 -1.10656 0.00059 0.00000 0.00006 0.00006 -1.10650 D29 0.21078 -0.00004 0.00000 0.00005 0.00005 0.21083 D30 0.18082 0.00026 0.00000 -0.00001 -0.00001 0.18081 D31 2.10196 0.00047 0.00000 0.00004 0.00004 2.10200 D32 -2.86388 -0.00016 0.00000 0.00003 0.00003 -2.86385 D33 0.02769 -0.00003 0.00000 0.00003 0.00003 0.02772 D34 -3.11159 -0.00001 0.00000 0.00002 0.00002 -3.11157 D35 3.12799 -0.00005 0.00000 0.00005 0.00005 3.12804 D36 -0.01129 -0.00002 0.00000 0.00004 0.00004 -0.01125 D37 0.36848 -0.00008 0.00000 0.00021 0.00021 0.36869 D38 -1.75425 -0.00017 0.00000 0.00025 0.00025 -1.75400 D39 2.68730 0.00005 0.00000 0.00015 0.00015 2.68746 D40 0.56457 -0.00005 0.00000 0.00019 0.00019 0.56476 D41 -1.70112 0.00008 0.00000 0.00020 0.00020 -1.70093 D42 2.45933 -0.00001 0.00000 0.00023 0.00023 2.45956 D43 1.45819 -0.00038 0.00000 0.00011 0.00011 1.45830 D44 -2.61751 -0.00013 0.00000 0.00014 0.00014 -2.61737 D45 -0.66574 -0.00036 0.00000 0.00013 0.00013 -0.66561 D46 -0.81977 -0.00099 0.00000 -0.00020 -0.00020 -0.81997 D47 0.95706 -0.00008 0.00000 -0.00021 -0.00021 0.95685 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.632983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3607 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4443 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4521 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4654 -DE/DX = -0.0005 ! ! R7 R(3,10) 1.3941 -DE/DX = 0.0004 ! ! R8 R(4,5) 1.4594 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3616 -DE/DX = -0.0007 ! ! R10 R(5,6) 1.3566 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0882 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0772 -DE/DX = 0.0 ! ! R14 R(10,16) 2.4 -DE/DX = -0.0183 ! ! R15 R(10,19) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R17 R(11,15) 2.4066 -DE/DX = -0.0051 ! ! R18 R(11,18) 1.0927 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4626 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4478 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9736 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1961 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8174 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6776 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 121.5281 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.6946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.0182 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.697 -DE/DX = 0.0002 ! ! A9 A(4,3,10) 124.2099 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.0981 -DE/DX = 0.0004 ! ! A11 A(3,4,11) 121.7057 -DE/DX = -0.0012 ! ! A12 A(5,4,11) 120.089 -DE/DX = 0.0008 ! ! A13 A(4,5,6) 120.634 -DE/DX = -0.0002 ! ! A14 A(4,5,12) 117.4268 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.8989 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 119.6098 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.4109 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9792 -DE/DX = 0.0 ! ! A19 A(3,10,7) 119.9363 -DE/DX = -0.0002 ! ! A20 A(3,10,16) 120.1996 -DE/DX = 0.0011 ! ! A21 A(3,10,19) 117.5266 -DE/DX = -0.0001 ! ! A22 A(7,10,16) 99.2827 -DE/DX = -0.0004 ! ! A23 A(7,10,19) 109.199 -DE/DX = 0.0001 ! ! A24 A(16,10,19) 84.2008 -DE/DX = -0.0004 ! ! A25 A(4,11,14) 122.7143 -DE/DX = 0.0004 ! ! A26 A(4,11,15) 100.5942 -DE/DX = -0.0014 ! ! A27 A(4,11,18) 123.2235 -DE/DX = -0.0004 ! ! A28 A(14,11,15) 100.6317 -DE/DX = 0.0009 ! ! A29 A(14,11,18) 113.8552 -DE/DX = 0.0 ! ! A30 A(15,11,18) 72.1263 -DE/DX = 0.0002 ! ! A31 A(11,15,16) 104.367 -DE/DX = -0.0007 ! ! A32 A(10,16,15) 97.5178 -DE/DX = 0.0015 ! ! A33 A(10,16,17) 96.2951 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.1555 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 1.5473 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.7946 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -177.1196 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.8723 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 6.4714 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -173.6567 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -174.818 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 5.054 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -16.45 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 160.532 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 167.1302 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -15.8879 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.6611 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) -152.5777 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -153.2007 -DE/DX = 0.0002 ! ! D16 D(10,3,4,11) 30.5605 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 64.5681 -DE/DX = -0.0001 ! ! D18 D(2,3,10,16) -172.0284 -DE/DX = 0.0002 ! ! D19 D(2,3,10,19) -72.1543 -DE/DX = 0.0002 ! ! D20 D(4,3,10,7) -118.7392 -DE/DX = -0.0002 ! ! D21 D(4,3,10,16) 4.6643 -DE/DX = 0.0001 ! ! D22 D(4,3,10,19) 104.5384 -DE/DX = 0.0002 ! ! D23 D(3,4,5,6) -17.038 -DE/DX = -0.0001 ! ! D24 D(3,4,5,12) 165.2248 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 159.2639 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -18.4732 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -173.4748 -DE/DX = 0.0004 ! ! D28 D(3,4,11,15) -63.4013 -DE/DX = 0.0006 ! ! D29 D(3,4,11,18) 12.0768 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 10.3599 -DE/DX = 0.0003 ! ! D31 D(5,4,11,15) 120.4334 -DE/DX = 0.0005 ! ! D32 D(5,4,11,18) -164.0885 -DE/DX = -0.0002 ! ! D33 D(4,5,6,1) 1.5863 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.2809 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.2205 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.6467 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 21.1123 -DE/DX = -0.0001 ! ! D38 D(3,10,16,17) -100.5112 -DE/DX = -0.0002 ! ! D39 D(7,10,16,15) 153.971 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 32.3475 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -97.4672 -DE/DX = 0.0001 ! ! D42 D(19,10,16,17) 140.9093 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 83.5483 -DE/DX = -0.0004 ! ! D44 D(14,11,15,16) -149.972 -DE/DX = -0.0001 ! ! D45 D(18,11,15,16) -38.144 -DE/DX = -0.0004 ! ! D46 D(11,15,16,10) -46.9693 -DE/DX = -0.001 ! ! 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0.00000930,0.00001128,0.00000116,-0.00000419,-0.00000038,0.00000260,-0 .00000022,-0.00000030,0.00000060,0.00000087,0.00000015,-0.00000041,-0. 01545303,-0.01050595,-0.00421422,-0.00320182,0.00081454,-0.00308616,-0 .00000058,0.00000052,-0.00000123,0.00000023,0.00000015,0.00000009,-0.0 0000022,-0.00000072,0.00000096,0.00320172,-0.00080063,0.00308904,0.015 46711,0.01049741,0.00420900,0.00000207,-0.00000157,-0.00000445,0.00000 322,0.00000246,-0.00000099,0.00000101,-0.00000051,0.00000074|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 21:56:58 2018.