Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4260. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.56751 -1.14667 -0.21462 C 1.46049 -1.37957 0.57463 C 0.54697 -0.32542 0.86406 C 0.80457 0.96508 0.34646 C 1.95434 1.18466 -0.46057 C 2.82195 0.14646 -0.73678 H -1.15131 0.109 2.16077 H 3.25631 -1.957 -0.45378 H 1.25505 -2.37603 0.96233 C -0.74985 -0.60714 1.4445 C -0.27896 1.93943 0.42748 H 2.13323 2.17808 -0.87016 H 3.6984 0.3026 -1.36196 H -0.17297 2.86148 -0.14818 O -1.75823 -1.36048 -1.13328 S -1.99104 -0.27768 -0.20981 O -1.57214 1.23213 -0.35194 H -0.75998 2.09766 1.39821 H -0.91398 -1.61946 1.80759 Add virtual bond connecting atoms O17 and C11 Dist= 3.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3794 estimate D2E/DX2 ! ! R2 R(1,6) 1.4176 estimate D2E/DX2 ! ! R3 R(1,8) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4246 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4141 estimate D2E/DX2 ! ! R7 R(3,10) 1.4485 estimate D2E/DX2 ! ! R8 R(4,5) 1.4218 estimate D2E/DX2 ! ! R9 R(4,11) 1.4594 estimate D2E/DX2 ! ! R10 R(5,6) 1.3809 estimate D2E/DX2 ! ! R11 R(5,12) 1.0893 estimate D2E/DX2 ! ! R12 R(6,13) 1.0878 estimate D2E/DX2 ! ! R13 R(7,10) 1.0895 estimate D2E/DX2 ! ! R14 R(10,19) 1.0879 estimate D2E/DX2 ! ! R15 R(11,14) 1.0922 estimate D2E/DX2 ! ! R16 R(11,17) 1.6674 estimate D2E/DX2 ! ! R17 R(11,18) 1.0949 estimate D2E/DX2 ! ! R18 R(15,16) 1.442 estimate D2E/DX2 ! ! R19 R(16,17) 1.5733 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5858 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.4739 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.9383 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3939 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.644 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.939 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.9542 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.7705 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.1616 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7372 estimate D2E/DX2 ! ! A11 A(3,4,11) 116.9815 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.9238 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.3652 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.1483 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.4799 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9579 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.1586 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.8802 estimate D2E/DX2 ! ! A19 A(3,10,7) 117.7423 estimate D2E/DX2 ! ! A20 A(3,10,19) 116.731 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.6705 estimate D2E/DX2 ! ! A22 A(4,11,14) 117.5375 estimate D2E/DX2 ! ! A23 A(4,11,17) 105.4654 estimate D2E/DX2 ! ! A24 A(4,11,18) 118.1571 estimate D2E/DX2 ! ! A25 A(14,11,17) 100.778 estimate D2E/DX2 ! ! A26 A(14,11,18) 112.8271 estimate D2E/DX2 ! ! A27 A(17,11,18) 97.7595 estimate D2E/DX2 ! ! A28 A(15,16,17) 128.2978 estimate D2E/DX2 ! ! A29 A(11,17,16) 124.8455 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.732 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 178.9627 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -178.7379 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.5073 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2647 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.603 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.2133 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.125 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9426 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 166.893 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2032 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -11.3675 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.6922 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 167.6506 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -167.3417 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.3833 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 144.3651 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 10.6776 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -47.8241 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 178.4884 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.2405 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.8297 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -166.535 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 12.5353 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -167.4494 estimate D2E/DX2 ! ! D26 D(3,4,11,17) -56.1601 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 51.717 estimate D2E/DX2 ! ! D28 D(5,4,11,14) -0.797 estimate D2E/DX2 ! ! D29 D(5,4,11,17) 110.4922 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -141.6306 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0163 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.343 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.0415 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.2852 estimate D2E/DX2 ! ! D35 D(4,11,17,16) 41.7245 estimate D2E/DX2 ! ! D36 D(14,11,17,16) 164.4749 estimate D2E/DX2 ! ! D37 D(18,11,17,16) -80.4057 estimate D2E/DX2 ! ! D38 D(15,16,17,11) -102.4241 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567507 -1.146674 -0.214619 2 6 0 1.460486 -1.379567 0.574632 3 6 0 0.546972 -0.325417 0.864057 4 6 0 0.804571 0.965080 0.346456 5 6 0 1.954338 1.184664 -0.460567 6 6 0 2.821953 0.146461 -0.736784 7 1 0 -1.151306 0.108996 2.160772 8 1 0 3.256312 -1.957004 -0.453776 9 1 0 1.255049 -2.376025 0.962334 10 6 0 -0.749852 -0.607142 1.444496 11 6 0 -0.278956 1.939429 0.427483 12 1 0 2.133228 2.178075 -0.870162 13 1 0 3.698399 0.302602 -1.361956 14 1 0 -0.172973 2.861481 -0.148182 15 8 0 -1.758226 -1.360476 -1.133283 16 16 0 -1.991036 -0.277676 -0.209807 17 8 0 -1.572139 1.232125 -0.351944 18 1 0 -0.759978 2.097659 1.398208 19 1 0 -0.913983 -1.619461 1.807593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379366 0.000000 3 C 2.433221 1.424608 0.000000 4 C 2.807535 2.445334 1.414090 0.000000 5 C 2.423139 2.809058 2.452683 1.421783 0.000000 6 C 1.417603 2.429437 2.821507 2.431743 1.380912 7 H 4.587893 3.398988 2.180443 2.801799 4.203987 8 H 1.090084 2.148499 3.426264 3.897432 3.400773 9 H 2.149202 1.088782 2.171641 3.427130 3.897712 10 C 3.748150 2.497779 1.448458 2.468563 3.761978 11 C 4.247197 3.750073 2.449955 1.459436 2.519108 12 H 3.416473 3.898311 3.433831 2.171830 1.089328 13 H 2.166956 3.404162 3.909096 3.425170 2.152274 14 H 4.855919 4.601862 3.420419 2.190113 2.726674 15 O 4.427372 3.643823 3.220971 3.763744 4.551199 16 S 4.640635 3.707089 2.756256 3.109548 4.215127 17 O 4.776422 4.108077 2.897452 2.491551 3.528469 18 H 4.919254 4.207118 2.804413 2.199257 3.414105 19 H 4.053843 2.686232 2.167764 3.430481 4.608138 6 7 8 9 10 6 C 0.000000 7 H 4.917725 0.000000 8 H 2.166409 5.525515 0.000000 9 H 3.421275 3.660892 2.487167 0.000000 10 C 4.252492 1.089528 4.634103 2.716810 0.000000 11 C 3.766416 2.667540 5.334503 4.611115 2.782280 12 H 2.149323 4.925019 4.305064 4.986889 4.628955 13 H 1.087832 5.997227 2.475086 4.306661 5.337672 14 H 4.085017 3.723517 5.922093 5.541116 3.860150 15 O 4.837986 3.657663 5.095406 3.808251 2.868671 16 S 4.860294 2.544466 5.514918 4.039066 2.094231 17 O 4.542556 2.784288 5.787474 4.768550 2.699307 18 H 4.603867 2.165507 6.000060 4.925867 2.705216 19 H 4.852788 1.780062 4.755953 2.447765 1.087919 11 12 13 14 15 11 C 0.000000 12 H 2.749448 0.000000 13 H 4.658395 2.491791 0.000000 14 H 1.092155 2.511347 4.796731 0.000000 15 O 3.938731 5.266307 5.709017 4.616099 0.000000 16 S 2.872788 4.845238 5.833853 3.628148 1.442035 17 O 1.667365 3.859160 5.446348 2.157310 2.714166 18 H 1.094863 3.677310 5.542370 1.821900 4.400414 19 H 3.869581 5.556721 5.917300 4.944997 3.070598 16 17 18 19 16 S 0.000000 17 O 1.573269 0.000000 18 H 3.121447 2.114660 0.000000 19 H 2.651477 3.637075 3.742766 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546077 -1.116868 -0.209076 2 6 0 1.427666 -1.380514 0.554009 3 6 0 0.494501 -0.344738 0.847057 4 6 0 0.744109 0.959353 0.360548 5 6 0 1.905772 1.210626 -0.419753 6 6 0 2.792583 0.189912 -0.700156 7 1 0 -1.233717 0.040510 2.119527 8 1 0 3.250306 -1.912913 -0.451269 9 1 0 1.228627 -2.387313 0.917583 10 6 0 -0.809055 -0.655475 1.396798 11 6 0 -0.354000 1.917335 0.440421 12 1 0 2.078726 2.214471 -0.805781 13 1 0 3.678439 0.370416 -1.305180 14 1 0 -0.249824 2.852255 -0.114443 15 8 0 -1.758231 -1.369487 -1.214433 16 16 0 -2.023224 -0.308925 -0.273980 17 8 0 -1.622445 1.208903 -0.377673 18 1 0 -0.855362 2.049333 1.404754 19 1 0 -0.966119 -1.677078 1.736248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7265797 0.8378570 0.7036882 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9099658834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394577564541E-01 A.U. after 22 cycles NFock= 21 Conv=0.51D-08 -V/T= 0.9989 ********************************************************************** 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 -- -1.14655 -1.10312 -1.05855 -0.99912 -0.98297 Alpha occ. eigenvalues -- -0.90311 -0.85939 -0.78580 -0.77482 -0.71433 Alpha occ. eigenvalues -- -0.63589 -0.61070 -0.60054 -0.58052 -0.55275 Alpha occ. eigenvalues -- -0.53768 -0.52511 -0.51368 -0.50086 -0.49698 Alpha occ. eigenvalues -- -0.47781 -0.46644 -0.44888 -0.43937 -0.41815 Alpha occ. eigenvalues -- -0.40122 -0.36215 -0.35024 -0.30952 Alpha virt. eigenvalues -- -0.01553 -0.00708 0.00877 0.02331 0.05490 Alpha virt. eigenvalues -- 0.08971 0.10281 0.13503 0.14501 0.16868 Alpha virt. eigenvalues -- 0.16945 0.17443 0.17654 0.18515 0.19476 Alpha virt. eigenvalues -- 0.19732 0.20351 0.20817 0.21217 0.22165 Alpha virt. eigenvalues -- 0.22571 0.22838 0.23271 0.24323 0.25253 Alpha virt. eigenvalues -- 0.26163 0.26945 0.29671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071256 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.224885 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.851266 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184582 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.074338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204350 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 0.831314 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857038 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839781 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.574131 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.968986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858103 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 0.847152 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857107 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633750 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.828284 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.602426 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864226 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 0.827025 Mulliken charges: 1 1 C -0.071256 2 C -0.224885 3 C 0.148734 4 C -0.184582 5 C -0.074338 6 C -0.204350 7 H 0.168686 8 H 0.142962 9 H 0.160219 10 C -0.574131 11 C 0.031014 12 H 0.141897 13 H 0.152848 14 H 0.142893 15 O -0.633750 16 S 1.171716 17 O -0.602426 18 H 0.135774 19 H 0.172975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071706 2 C -0.064666 3 C 0.148734 4 C -0.184582 5 C 0.067559 6 C -0.051502 10 C -0.232470 11 C 0.309681 15 O -0.633750 16 S 1.171716 17 O -0.602426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3480 Y= 1.8929 Z= 2.9269 Tot= 3.5030 N-N= 3.439099658834D+02 E-N=-6.163926578936D+02 KE=-3.439365624636D+01 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 0.002746832 0.002798527 -0.000544768 2 6 -0.001442452 0.002026692 0.003072575 3 6 0.001787201 -0.002830197 -0.007146814 4 6 -0.001064500 -0.006082834 -0.007260159 5 6 -0.003817349 0.001149411 0.004318351 6 6 0.000676965 -0.002482172 0.002419653 7 1 0.000783914 -0.000684744 0.000416024 8 1 -0.000105719 -0.000042140 -0.000000477 9 1 0.000066362 0.000058376 0.000039936 10 6 -0.020615409 0.000688815 -0.023301159 11 6 -0.038254463 -0.019593031 -0.023556550 12 1 -0.000237172 -0.000018092 0.000180800 13 1 -0.000131836 0.000240157 0.000031015 14 1 -0.001723476 -0.001150689 -0.001535430 15 8 0.005445889 0.003123991 0.001615979 16 16 0.015096782 -0.007741577 0.032850805 17 8 0.039767504 0.029647488 0.019550919 18 1 0.001826244 0.000968250 0.000274718 19 1 -0.000805319 -0.000076230 -0.001425419 ------------------------------------------------------------------- Cartesian Forces: Max 0.039767504 RMS 0.011749508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.119219720 RMS 0.021244074 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01303 0.01448 0.01734 0.01810 Eigenvalues --- 0.01844 0.01983 0.01992 0.02072 0.02102 Eigenvalues --- 0.02150 0.02221 0.02973 0.03649 0.05882 Eigenvalues --- 0.07229 0.11868 0.13360 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.19667 Eigenvalues --- 0.22000 0.22022 0.22407 0.24068 0.24227 Eigenvalues --- 0.24566 0.25000 0.25000 0.34257 0.34565 Eigenvalues --- 0.34803 0.34867 0.34890 0.34954 0.35054 Eigenvalues --- 0.35064 0.37035 0.38448 0.39602 0.39754 Eigenvalues --- 0.42244 0.43130 0.47314 0.48578 0.56755 Eigenvalues --- 0.99586 RFO step: Lambda=-1.35190136D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.27384868 RMS(Int)= 0.01628955 Iteration 2 RMS(Cart)= 0.04992738 RMS(Int)= 0.00098969 Iteration 3 RMS(Cart)= 0.00155698 RMS(Int)= 0.00073182 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00073182 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60662 0.00250 0.00000 0.00251 0.00255 2.60918 R2 2.67888 -0.00035 0.00000 -0.00029 -0.00030 2.67858 R3 2.05996 -0.00004 0.00000 -0.00004 -0.00004 2.05992 R4 2.69212 -0.00340 0.00000 -0.00360 -0.00356 2.68856 R5 2.05750 -0.00005 0.00000 -0.00006 -0.00006 2.05744 R6 2.67224 -0.00877 0.00000 -0.00928 -0.00928 2.66296 R7 2.73719 0.00875 0.00000 0.01005 0.01005 2.74724 R8 2.68678 -0.00654 0.00000 -0.00716 -0.00719 2.67959 R9 2.75793 -0.01132 0.00000 -0.01337 -0.01337 2.74457 R10 2.60954 0.00160 0.00000 0.00147 0.00143 2.61097 R11 2.05853 -0.00012 0.00000 -0.00015 -0.00015 2.05838 R12 2.05570 -0.00009 0.00000 -0.00011 -0.00011 2.05559 R13 2.05891 -0.00047 0.00000 -0.00057 -0.00057 2.05833 R14 2.05587 -0.00028 0.00000 -0.00035 -0.00035 2.05552 R15 2.06387 -0.00033 0.00000 -0.00041 -0.00041 2.06346 R16 3.15086 -0.08264 0.00000 -0.14865 -0.14865 3.00222 R17 2.06899 -0.00042 0.00000 -0.00052 -0.00052 2.06847 R18 2.72505 -0.00250 0.00000 -0.00132 -0.00132 2.72373 R19 2.97305 0.00208 0.00000 0.00176 0.00176 2.97481 A1 2.10462 -0.00032 0.00000 0.00039 0.00033 2.10495 A2 2.10267 0.00006 0.00000 -0.00042 -0.00045 2.10221 A3 2.07586 0.00021 0.00000 -0.00011 -0.00015 2.07572 A4 2.10127 -0.00363 0.00000 -0.00523 -0.00522 2.09605 A5 2.10563 0.00158 0.00000 0.00205 0.00201 2.10765 A6 2.07588 0.00197 0.00000 0.00285 0.00281 2.07869 A7 2.07614 0.00303 0.00000 0.00370 0.00340 2.07954 A8 2.10784 0.00876 0.00000 0.01173 0.01146 2.11930 A9 2.07976 -0.01374 0.00000 -0.02323 -0.02343 2.05633 A10 2.08981 0.00340 0.00000 0.00437 0.00425 2.09406 A11 2.04171 -0.03273 0.00000 -0.05265 -0.05256 1.98916 A12 2.12797 0.02803 0.00000 0.04302 0.04282 2.17080 A13 2.10077 -0.00277 0.00000 -0.00440 -0.00458 2.09619 A14 2.07953 0.00113 0.00000 0.00172 0.00173 2.08126 A15 2.10277 0.00171 0.00000 0.00295 0.00296 2.10573 A16 2.09366 0.00025 0.00000 0.00101 0.00091 2.09457 A17 2.07971 0.00012 0.00000 0.00000 0.00005 2.07976 A18 2.10976 -0.00038 0.00000 -0.00102 -0.00097 2.10879 A19 2.05499 -0.00039 0.00000 -0.00062 -0.00062 2.05437 A20 2.03734 0.00072 0.00000 0.00161 0.00161 2.03895 A21 1.91411 0.00006 0.00000 0.00034 0.00034 1.91445 A22 2.05142 0.00961 0.00000 0.02506 0.02639 2.07781 A23 1.84072 -0.06761 0.00000 -0.11732 -0.11751 1.72320 A24 2.06223 0.00981 0.00000 0.01080 0.00745 2.06968 A25 1.75891 0.05021 0.00000 0.10379 0.10483 1.86374 A26 1.96920 -0.00420 0.00000 0.00033 0.00013 1.96934 A27 1.70623 -0.00254 0.00000 -0.03652 -0.03816 1.66806 A28 2.23922 -0.00955 0.00000 -0.01481 -0.01481 2.22441 A29 2.17896 -0.11922 0.00000 -0.18474 -0.18474 1.99422 D1 0.01278 -0.00439 0.00000 -0.01521 -0.01532 -0.00255 D2 3.12349 -0.00739 0.00000 -0.02775 -0.02777 3.09572 D3 -3.11957 0.00035 0.00000 0.00238 0.00228 -3.11728 D4 -0.00885 -0.00266 0.00000 -0.01017 -0.01017 -0.01902 D5 -0.00462 0.00307 0.00000 0.01242 0.01234 0.00772 D6 -3.13466 0.00379 0.00000 0.01359 0.01362 -3.12104 D7 3.12786 -0.00159 0.00000 -0.00490 -0.00500 3.12286 D8 -0.00218 -0.00087 0.00000 -0.00373 -0.00372 -0.00591 D9 -0.01645 -0.00202 0.00000 -0.01015 -0.00989 -0.02634 D10 2.91283 -0.01422 0.00000 -0.05505 -0.05516 2.85767 D11 -3.12769 0.00094 0.00000 0.00220 0.00237 -3.12532 D12 -0.19840 -0.01126 0.00000 -0.04271 -0.04291 -0.24131 D13 0.01208 0.00963 0.00000 0.03795 0.03793 0.05001 D14 2.92606 0.00715 0.00000 0.01873 0.01950 2.94555 D15 -2.92066 0.01889 0.00000 0.07788 0.07740 -2.84326 D16 -0.00669 0.01642 0.00000 0.05865 0.05897 0.05228 D17 2.51965 0.00418 0.00000 0.01705 0.01694 2.53659 D18 0.18636 0.00367 0.00000 0.01529 0.01519 0.20155 D19 -0.83469 -0.00603 0.00000 -0.02471 -0.02460 -0.85929 D20 3.11521 -0.00654 0.00000 -0.02646 -0.02636 3.08885 D21 -0.00420 -0.01098 0.00000 -0.04110 -0.04114 -0.04534 D22 3.12117 -0.00612 0.00000 -0.02148 -0.02162 3.09955 D23 -2.90658 -0.00005 0.00000 -0.00778 -0.00730 -2.91388 D24 0.21878 0.00481 0.00000 0.01184 0.01222 0.23100 D25 -2.92254 0.02856 0.00000 0.11328 0.11361 -2.80893 D26 -0.98018 0.05019 0.00000 0.17557 0.17495 -0.80523 D27 0.90263 0.00756 0.00000 0.05938 0.05979 0.96242 D28 -0.01391 0.02235 0.00000 0.08782 0.08807 0.07416 D29 1.92845 0.04397 0.00000 0.15010 0.14941 2.07786 D30 -2.47192 0.00134 0.00000 0.03392 0.03424 -2.43768 D31 0.00028 0.00462 0.00000 0.01584 0.01593 0.01622 D32 3.13013 0.00390 0.00000 0.01466 0.01464 -3.13842 D33 -3.12486 -0.00029 0.00000 -0.00403 -0.00385 -3.12872 D34 0.00498 -0.00102 0.00000 -0.00521 -0.00514 -0.00017 D35 0.72823 0.00336 0.00000 0.01883 0.02287 0.75110 D36 2.87063 0.00940 0.00000 0.04615 0.04499 2.91562 D37 -1.40334 0.01634 0.00000 0.06137 0.05849 -1.34485 D38 -1.78764 0.01036 0.00000 0.03751 0.03751 -1.75013 Item Value Threshold Converged? Maximum Force 0.119220 0.000450 NO RMS Force 0.021244 0.000300 NO Maximum Displacement 1.417348 0.001800 NO RMS Displacement 0.310653 0.001200 NO Predicted change in Energy=-6.989941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470014 -1.156234 -0.281195 2 6 0 1.314911 -1.375005 0.442858 3 6 0 0.441634 -0.291178 0.737571 4 6 0 0.788486 1.005761 0.309285 5 6 0 1.963753 1.208012 -0.457853 6 6 0 2.798195 0.143793 -0.740952 7 1 0 -1.346957 0.181918 1.899232 8 1 0 3.131716 -1.986080 -0.529671 9 1 0 1.038744 -2.379025 0.760738 10 6 0 -0.925129 -0.517254 1.178379 11 6 0 -0.284770 1.975947 0.436629 12 1 0 2.199679 2.209224 -0.816145 13 1 0 3.704214 0.286134 -1.325861 14 1 0 -0.233905 2.901660 -0.140258 15 8 0 -1.008198 -1.543156 -0.413148 16 16 0 -1.492643 -0.385987 0.296587 17 8 0 -1.465157 1.112723 -0.184272 18 1 0 -0.755340 2.110856 1.415650 19 1 0 -1.188881 -1.534979 1.457375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380716 0.000000 3 C 2.429101 1.422726 0.000000 4 C 2.801862 2.441928 1.409180 0.000000 5 C 2.424287 2.811450 2.448153 1.417976 0.000000 6 C 1.417444 2.430696 2.815778 2.425885 1.381666 7 H 4.595017 3.410363 2.184567 2.786892 4.191601 8 H 1.090061 2.149420 3.422738 3.891746 3.401693 9 H 2.151598 1.088748 2.171677 3.423919 3.899672 10 C 3.750420 2.508886 1.453776 2.451811 3.741582 11 C 4.232572 3.713205 2.399601 1.452362 2.538833 12 H 3.418415 3.900589 3.428814 2.169419 1.089247 13 H 2.166795 3.405366 3.903264 3.419508 2.152325 14 H 4.878273 4.585708 3.379519 2.200410 2.792671 15 O 3.502153 2.481502 2.234640 3.201087 4.050112 16 S 4.077961 2.980253 1.986173 2.672204 3.880294 17 O 4.543472 3.782969 2.540981 2.309533 3.441126 18 H 4.894494 4.169351 2.768087 2.197425 3.423245 19 H 4.068610 2.706254 2.173416 3.418106 4.596867 6 7 8 9 10 6 C 0.000000 7 H 4.914703 0.000000 8 H 2.166156 5.536993 0.000000 9 H 3.422769 3.680512 2.489998 0.000000 10 C 4.240749 1.089224 4.640353 2.738141 0.000000 11 C 3.774673 2.546761 5.320128 4.563170 2.678862 12 H 2.151716 4.905290 4.307125 4.988623 4.601764 13 H 1.087773 5.993865 2.474798 4.308329 5.324234 14 H 4.142498 3.577066 5.947188 5.506093 3.729016 15 O 4.176347 2.904778 4.165170 2.503329 1.895345 16 S 4.446171 1.706520 4.962629 3.255082 1.056816 17 O 4.407367 2.285029 5.554558 4.399417 2.192093 18 H 4.598682 2.074769 5.973137 4.879209 2.644256 19 H 4.852596 1.779876 4.776966 2.481941 1.087735 11 12 13 14 15 11 C 0.000000 12 H 2.792194 0.000000 13 H 4.676947 2.494336 0.000000 14 H 1.091939 2.618897 4.873953 0.000000 15 O 3.691822 4.953103 5.136747 4.519998 0.000000 16 S 2.656558 4.648282 5.485563 3.547376 1.441336 17 O 1.588706 3.877189 5.358066 2.172144 2.704605 18 H 1.094587 3.704419 5.543746 1.821569 4.093927 19 H 3.766422 5.538075 5.916522 4.811254 1.879247 16 17 18 19 16 S 0.000000 17 O 1.574202 0.000000 18 H 2.833751 2.014909 0.000000 19 H 1.661289 3.127564 3.671758 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362452 -1.100434 -0.013658 2 6 0 1.091813 -1.359465 0.460427 3 6 0 0.161808 -0.295708 0.626744 4 6 0 0.566093 1.021765 0.332455 5 6 0 1.865145 1.266414 -0.180639 6 6 0 2.754510 0.221473 -0.342290 7 1 0 -1.825668 0.112275 1.436573 8 1 0 3.072168 -1.913894 -0.164718 9 1 0 0.773997 -2.378791 0.673357 10 6 0 -1.261122 -0.550137 0.781664 11 6 0 -0.525738 1.978590 0.290693 12 1 0 2.151412 2.284573 -0.441145 13 1 0 3.754896 0.396214 -0.732089 14 1 0 -0.377257 2.930387 -0.223472 15 8 0 -1.017254 -1.501478 -0.839389 16 16 0 -1.647866 -0.381427 -0.187266 17 8 0 -1.549556 1.138139 -0.586475 18 1 0 -1.179977 2.065077 1.163969 19 1 0 -1.558983 -1.581273 0.958313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9864243 1.0966188 0.8005402 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 362.6904478567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998004 0.019183 0.058199 -0.015284 Ang= 7.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.740011853659 A.U. after 21 cycles NFock= 20 Conv=0.56D-08 -V/T= 1.0211 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 0.005608714 0.004713777 -0.003352866 2 6 0.001152118 0.000976094 0.007190393 3 6 0.185331604 0.013051663 0.020543538 4 6 0.021779349 0.000023386 -0.006293238 5 6 -0.003654817 0.003915242 0.007480381 6 6 -0.000363155 -0.006920887 0.002915548 7 1 0.001631448 0.038857899 0.093701135 8 1 -0.000578367 0.000217505 0.000391680 9 1 -0.000133685 -0.001117097 0.000032935 10 6 0.622257831 -0.096204601 1.132805321 11 6 -0.034509246 -0.001152516 -0.018517951 12 1 -0.000985498 -0.000340721 0.000055630 13 1 0.000218333 0.000218418 -0.000409759 14 1 -0.000343338 -0.002636578 -0.000157728 15 8 -0.009798567 -0.107438056 -0.162105463 16 16 -0.813889867 0.154733462 -1.132730894 17 8 0.008749429 0.076272980 -0.024392805 18 1 0.008177217 0.010030029 0.004756413 19 1 0.009350499 -0.087200001 0.078087730 ------------------------------------------------------------------- Cartesian Forces: Max 1.132805321 RMS 0.256668394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 4.310078376 RMS 0.808701988 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 7.79D-01 DEPred=-6.99D-02 R=-1.12D+01 Trust test=-1.12D+01 RLast= 4.44D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77767. Iteration 1 RMS(Cart)= 0.21450083 RMS(Int)= 0.01100956 Iteration 2 RMS(Cart)= 0.03447226 RMS(Int)= 0.00022986 Iteration 3 RMS(Cart)= 0.00053853 RMS(Int)= 0.00012576 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60918 -0.05043 -0.00198 0.00000 -0.00199 2.60719 R2 2.67858 -0.12220 0.00023 0.00000 0.00023 2.67882 R3 2.05992 -0.00061 0.00003 0.00000 0.00003 2.05995 R4 2.68856 0.06386 0.00277 0.00000 0.00276 2.69132 R5 2.05744 0.00107 0.00005 0.00000 0.00005 2.05749 R6 2.66296 0.43486 0.00722 0.00000 0.00722 2.67018 R7 2.74724 -0.17729 -0.00781 0.00000 -0.00781 2.73942 R8 2.67959 0.04984 0.00559 0.00000 0.00560 2.68519 R9 2.74457 0.59175 0.01040 0.00000 0.01040 2.75496 R10 2.61097 -0.06051 -0.00111 0.00000 -0.00110 2.60987 R11 2.05838 -0.00054 0.00012 0.00000 0.00012 2.05850 R12 2.05559 0.00043 0.00009 0.00000 0.00009 2.05568 R13 2.05833 0.08632 0.00045 0.00000 0.00045 2.05878 R14 2.05552 0.09935 0.00027 0.00000 0.00027 2.05579 R15 2.06346 -0.00217 0.00032 0.00000 0.00032 2.06378 R16 3.00222 1.05393 0.11560 0.00000 0.11560 3.11782 R17 2.06847 0.00198 0.00041 0.00000 0.00041 2.06888 R18 2.72373 0.16279 0.00103 0.00000 0.00103 2.72476 R19 2.97481 -0.42617 -0.00137 0.00000 -0.00137 2.97344 A1 2.10495 -0.00300 -0.00026 0.00000 -0.00025 2.10470 A2 2.10221 0.00174 0.00035 0.00000 0.00036 2.10257 A3 2.07572 0.00616 0.00011 0.00000 0.00012 2.07584 A4 2.09605 0.17689 0.00406 0.00000 0.00406 2.10011 A5 2.10765 -0.07352 -0.00157 0.00000 -0.00156 2.10609 A6 2.07869 -0.09740 -0.00219 0.00000 -0.00218 2.07651 A7 2.07954 -0.18484 -0.00264 0.00000 -0.00259 2.07695 A8 2.11930 -0.34928 -0.00891 0.00000 -0.00886 2.11044 A9 2.05633 0.65877 0.01822 0.00000 0.01826 2.07459 A10 2.09406 -0.11261 -0.00330 0.00000 -0.00328 2.09077 A11 1.98916 1.61018 0.04087 0.00000 0.04086 2.03001 A12 2.17080 -1.40394 -0.03330 0.00000 -0.03327 2.13753 A13 2.09619 0.15938 0.00356 0.00000 0.00359 2.09978 A14 2.08126 -0.08013 -0.00135 0.00000 -0.00135 2.07991 A15 2.10573 -0.07880 -0.00230 0.00000 -0.00230 2.10343 A16 2.09457 -0.01727 -0.00071 0.00000 -0.00069 2.09388 A17 2.07976 0.01023 -0.00004 0.00000 -0.00004 2.07971 A18 2.10879 0.00765 0.00075 0.00000 0.00074 2.10953 A19 2.05437 -0.04477 0.00049 0.00000 0.00049 2.05485 A20 2.03895 -0.03764 -0.00125 0.00000 -0.00125 2.03770 A21 1.91445 0.00014 -0.00026 0.00000 -0.00026 1.91419 A22 2.07781 -0.31287 -0.02053 0.00000 -0.02077 2.05704 A23 1.72320 2.93051 0.09139 0.00000 0.09145 1.81465 A24 2.06968 -0.44876 -0.00579 0.00000 -0.00521 2.06447 A25 1.86374 -2.36952 -0.08152 0.00000 -0.08172 1.78202 A26 1.96934 0.17497 -0.00010 0.00000 -0.00008 1.96926 A27 1.66806 0.30400 0.02968 0.00000 0.02997 1.69803 A28 2.22441 -0.15797 0.01151 0.00000 0.01151 2.23593 A29 1.99422 4.31008 0.14367 0.00000 0.14367 2.13789 D1 -0.00255 0.19374 0.01192 0.00000 0.01194 0.00939 D2 3.09572 0.35299 0.02160 0.00000 0.02160 3.11732 D3 -3.11728 -0.02112 -0.00178 0.00000 -0.00176 -3.11904 D4 -0.01902 0.13813 0.00791 0.00000 0.00791 -0.01111 D5 0.00772 -0.12527 -0.00960 0.00000 -0.00959 -0.00186 D6 -3.12104 -0.17905 -0.01059 0.00000 -0.01060 -3.13164 D7 3.12286 0.08630 0.00389 0.00000 0.00391 3.12677 D8 -0.00591 0.03252 0.00290 0.00000 0.00289 -0.00301 D9 -0.02634 0.07558 0.00769 0.00000 0.00764 -0.01870 D10 2.85767 0.73503 0.04290 0.00000 0.04292 2.90059 D11 -3.12532 -0.08147 -0.00184 0.00000 -0.00187 -3.12719 D12 -0.24131 0.57798 0.03337 0.00000 0.03340 -0.20791 D13 0.05001 -0.41275 -0.02949 0.00000 -0.02949 0.02052 D14 2.94555 -0.22307 -0.01516 0.00000 -0.01529 2.93026 D15 -2.84326 -0.90521 -0.06019 0.00000 -0.06011 -2.90337 D16 0.05228 -0.71554 -0.04586 0.00000 -0.04592 0.00637 D17 2.53659 -0.31110 -0.01318 0.00000 -0.01316 2.52343 D18 0.20155 -0.21181 -0.01181 0.00000 -0.01179 0.18976 D19 -0.85929 0.22239 0.01913 0.00000 0.01911 -0.84018 D20 3.08885 0.32168 0.02050 0.00000 0.02048 3.10933 D21 -0.04534 0.47492 0.03200 0.00000 0.03200 -0.01334 D22 3.09955 0.31904 0.01681 0.00000 0.01684 3.11639 D23 -2.91388 -0.20604 0.00568 0.00000 0.00559 -2.90829 D24 0.23100 -0.36193 -0.00950 0.00000 -0.00957 0.22143 D25 -2.80893 -1.29072 -0.08835 0.00000 -0.08841 -2.89734 D26 -0.80523 -2.31508 -0.13606 0.00000 -0.13597 -0.94120 D27 0.96242 -0.36076 -0.04649 0.00000 -0.04654 0.91588 D28 0.07416 -0.85423 -0.06849 0.00000 -0.06853 0.00563 D29 2.07786 -1.87858 -0.11619 0.00000 -0.11609 1.96177 D30 -2.43768 0.07574 -0.02663 0.00000 -0.02666 -2.46434 D31 0.01622 -0.20602 -0.01239 0.00000 -0.01241 0.00381 D32 -3.13842 -0.15132 -0.01139 0.00000 -0.01138 3.13338 D33 -3.12872 -0.04792 0.00300 0.00000 0.00297 -3.12575 D34 -0.00017 0.00678 0.00400 0.00000 0.00399 0.00382 D35 0.75110 -0.47821 -0.01778 0.00000 -0.01847 0.73263 D36 2.91562 -0.37820 -0.03499 0.00000 -0.03479 2.88083 D37 -1.34485 -0.67769 -0.04549 0.00000 -0.04500 -1.38985 D38 -1.75013 -0.19406 -0.02917 0.00000 -0.02917 -1.77930 Item Value Threshold Converged? Maximum Force 4.310078 0.000450 NO RMS Force 0.808702 0.000300 NO Maximum Displacement 1.121894 0.001800 NO RMS Displacement 0.241532 0.001200 NO Predicted change in Energy=-6.342895D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545901 -1.148216 -0.230325 2 6 0 1.427207 -1.378115 0.543716 3 6 0 0.523608 -0.316494 0.834874 4 6 0 0.803202 0.976594 0.338573 5 6 0 1.959499 1.192062 -0.458685 6 6 0 2.818717 0.147256 -0.737101 7 1 0 -1.196335 0.125282 2.101745 8 1 0 3.227880 -1.963534 -0.472054 9 1 0 1.204383 -2.377126 0.914870 10 6 0 -0.790777 -0.586443 1.383488 11 6 0 -0.276697 1.951618 0.430838 12 1 0 2.152637 2.187882 -0.855719 13 1 0 3.702434 0.300306 -1.352707 14 1 0 -0.181051 2.875059 -0.144318 15 8 0 -1.601879 -1.420781 -0.972097 16 16 0 -1.885612 -0.311322 -0.095962 17 8 0 -1.547920 1.209842 -0.314718 18 1 0 -0.755916 2.104531 1.403236 19 1 0 -0.978915 -1.601272 1.727296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379663 0.000000 3 C 2.432300 1.424185 0.000000 4 C 2.806326 2.444611 1.412998 0.000000 5 C 2.423410 2.809618 2.451697 1.420940 0.000000 6 C 1.417568 2.429722 2.820230 2.430469 1.381083 7 H 4.589628 3.401563 2.181360 2.798509 4.201560 8 H 1.090079 2.148704 3.425477 3.896221 3.400994 9 H 2.149736 1.088774 2.171650 3.426443 3.898199 10 C 3.748787 2.500283 1.449640 2.464893 3.757751 11 C 4.244192 3.742078 2.438865 1.457863 2.523638 12 H 3.416917 3.898846 3.432745 2.171296 1.089310 13 H 2.166916 3.404434 3.907798 3.423937 2.152284 14 H 4.861112 4.598845 3.411945 2.192283 2.741033 15 O 4.222392 3.387457 3.000381 3.640010 4.446790 16 S 4.511846 3.538644 2.582793 3.012851 4.144467 17 O 4.725138 4.035568 2.818242 2.451319 3.510417 18 H 4.914355 4.199241 2.796708 2.199226 3.416552 19 H 4.057323 2.690740 2.169020 3.427811 4.606029 6 7 8 9 10 6 C 0.000000 7 H 4.917334 0.000000 8 H 2.166357 5.528225 0.000000 9 H 3.421636 3.665265 2.487801 0.000000 10 C 4.250137 1.089460 4.635626 2.721547 0.000000 11 C 3.768473 2.640675 5.331575 4.600643 2.759270 12 H 2.149858 4.921028 4.305532 4.987331 4.623268 13 H 1.087819 5.996816 2.475020 4.307064 5.334981 14 H 4.097672 3.692814 5.927918 5.534145 3.832487 15 O 4.696342 3.464575 4.885816 3.514306 2.627315 16 S 4.769913 2.344279 5.386934 3.851935 1.860948 17 O 4.513869 2.671923 5.736143 4.685446 2.585306 18 H 4.603257 2.144600 5.994706 4.915947 2.691272 19 H 4.853104 1.780021 4.760830 2.455357 1.087878 11 12 13 14 15 11 C 0.000000 12 H 2.759114 0.000000 13 H 4.662762 2.492351 0.000000 14 H 1.092107 2.534640 4.813628 0.000000 15 O 3.885538 5.208875 5.589520 4.599805 0.000000 16 S 2.826132 4.809439 5.760187 3.613986 1.441879 17 O 1.649877 3.865665 5.428710 2.161091 2.712053 18 H 1.094802 3.683681 5.543224 1.821842 4.334245 19 H 3.846679 5.553042 5.917554 4.917019 2.776218 16 17 18 19 16 S 0.000000 17 O 1.573477 0.000000 18 H 3.059437 2.092631 0.000000 19 H 2.410465 3.520788 3.726623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499108 -1.129269 -0.145357 2 6 0 1.336670 -1.379652 0.554298 3 6 0 0.409880 -0.328625 0.808676 4 6 0 0.710716 0.974957 0.353995 5 6 0 1.912204 1.211549 -0.366785 6 6 0 2.793804 0.176853 -0.610865 7 1 0 -1.387321 0.080089 1.975446 8 1 0 3.200030 -1.936182 -0.359537 9 1 0 1.098200 -2.386581 0.892905 10 6 0 -0.933805 -0.615961 1.270634 11 6 0 -0.379280 1.942107 0.397501 12 1 0 2.122650 2.215602 -0.733097 13 1 0 3.712521 0.346165 -1.168218 14 1 0 -0.254751 2.876552 -0.153863 15 8 0 -1.593554 -1.411039 -1.145017 16 16 0 -1.937796 -0.319576 -0.267964 17 8 0 -1.597489 1.207224 -0.437968 18 1 0 -0.918156 2.074338 1.341280 19 1 0 -1.135874 -1.638008 1.583792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7749484 0.8903704 0.7250588 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3754974109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.007376 0.014876 -0.000248 Ang= 1.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998873 -0.012106 -0.043297 0.015234 Ang= -5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460263612908E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9987 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 0.004430438 0.004472631 -0.002139898 2 6 -0.004073604 0.003656739 0.005314843 3 6 0.022503277 -0.002878169 -0.007397950 4 6 0.005087821 -0.009252326 -0.007226673 5 6 -0.005013970 0.002504767 0.006136569 6 6 0.000871141 -0.005116349 0.002929347 7 1 0.004318538 0.001612959 0.011958246 8 1 -0.000143805 -0.000073019 0.000031101 9 1 0.000037360 -0.000159732 0.000020689 10 6 -0.011948906 -0.003297891 0.002610048 11 6 -0.044610657 -0.018136850 -0.025071399 12 1 -0.000344393 -0.000029531 0.000101080 13 1 -0.000063116 0.000236886 -0.000157154 14 1 -0.001413982 -0.001271572 -0.001354066 15 8 0.005092107 -0.003429416 -0.009454500 16 16 -0.025384682 -0.008630038 -0.002506704 17 8 0.043505091 0.042835008 0.017556221 18 1 0.003597343 0.002873552 0.001714385 19 1 0.003553999 -0.005917649 0.006935813 ------------------------------------------------------------------- Cartesian Forces: Max 0.044610657 RMS 0.012722457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068504587 RMS 0.015367371 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.01447 0.01558 0.01747 0.01832 Eigenvalues --- 0.01947 0.01991 0.02072 0.02102 0.02125 Eigenvalues --- 0.02213 0.02400 0.03006 0.03639 0.05892 Eigenvalues --- 0.08495 0.11787 0.13461 0.15985 0.15991 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.18383 Eigenvalues --- 0.22000 0.22391 0.22940 0.24039 0.24193 Eigenvalues --- 0.24471 0.24934 0.34257 0.34565 0.34803 Eigenvalues --- 0.34846 0.34890 0.34954 0.35037 0.35064 Eigenvalues --- 0.36813 0.38350 0.39558 0.39714 0.42180 Eigenvalues --- 0.43094 0.47313 0.48574 0.56634 0.99427 Eigenvalues --- 3.64731 RFO step: Lambda=-2.85171487D-02 EMin= 2.34591172D-03 Quartic linear search produced a step of -0.24511. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.06795283 RMS(Int)= 0.00120538 Iteration 2 RMS(Cart)= 0.00185684 RMS(Int)= 0.00025863 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00025863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60719 0.00068 -0.00014 0.00164 0.00146 2.60865 R2 2.67882 -0.00797 0.00002 -0.00596 -0.00599 2.67283 R3 2.05995 -0.00004 0.00000 -0.00006 -0.00006 2.05989 R4 2.69132 -0.00316 0.00020 -0.00393 -0.00373 2.68759 R5 2.05749 0.00015 0.00000 0.00010 0.00011 2.05759 R6 2.67018 0.01271 0.00051 0.00539 0.00594 2.67611 R7 2.73942 0.01325 -0.00055 0.01537 0.01482 2.75424 R8 2.68519 -0.00451 0.00039 -0.00665 -0.00622 2.67897 R9 2.75496 0.02255 0.00073 0.01360 0.01433 2.76929 R10 2.60987 0.00031 -0.00008 0.00079 0.00070 2.61057 R11 2.05850 -0.00012 0.00001 -0.00018 -0.00017 2.05832 R12 2.05568 0.00007 0.00001 0.00002 0.00002 2.05570 R13 2.05878 0.00733 0.00003 0.00643 0.00646 2.06524 R14 2.05579 0.00710 0.00002 0.00628 0.00630 2.06209 R15 2.06378 -0.00049 0.00002 -0.00063 -0.00061 2.06318 R16 3.11782 -0.03425 0.00810 -0.13003 -0.12193 2.99589 R17 2.06888 0.00035 0.00003 0.00009 0.00012 2.06900 R18 2.72476 0.00939 0.00007 0.00267 0.00274 2.72749 R19 2.97344 0.01435 -0.00010 0.00898 0.00888 2.98232 A1 2.10470 -0.00151 -0.00002 -0.00228 -0.00232 2.10239 A2 2.10257 0.00061 0.00002 0.00076 0.00079 2.10336 A3 2.07584 0.00094 0.00001 0.00152 0.00153 2.07737 A4 2.10011 0.00415 0.00028 0.00252 0.00283 2.10294 A5 2.10609 -0.00196 -0.00011 -0.00126 -0.00139 2.10469 A6 2.07651 -0.00211 -0.00015 -0.00109 -0.00126 2.07525 A7 2.07695 -0.00225 -0.00020 -0.00032 -0.00050 2.07645 A8 2.11044 -0.01253 -0.00064 -0.00733 -0.00809 2.10235 A9 2.07459 0.01670 0.00127 0.01195 0.01308 2.08768 A10 2.09077 -0.00624 -0.00024 -0.00437 -0.00470 2.08608 A11 2.03001 0.04247 0.00287 0.03122 0.03391 2.06392 A12 2.13753 -0.03433 -0.00234 -0.01908 -0.02180 2.11573 A13 2.09978 0.00599 0.00024 0.00471 0.00501 2.10479 A14 2.07991 -0.00335 -0.00009 -0.00324 -0.00341 2.07651 A15 2.10343 -0.00265 -0.00016 -0.00131 -0.00154 2.10188 A16 2.09388 -0.00008 -0.00005 -0.00034 -0.00039 2.09349 A17 2.07971 0.00033 0.00000 0.00099 0.00098 2.08069 A18 2.10953 -0.00024 0.00005 -0.00061 -0.00056 2.10897 A19 2.05485 -0.00693 0.00003 -0.02377 -0.02465 2.03020 A20 2.03770 -0.00590 -0.00009 -0.02073 -0.02175 2.01595 A21 1.91419 0.00039 -0.00002 -0.01390 -0.01529 1.89890 A22 2.05704 -0.00911 -0.00138 -0.00574 -0.00712 2.04992 A23 1.81465 0.05982 0.00639 0.02753 0.03392 1.84858 A24 2.06447 -0.00831 -0.00055 -0.00450 -0.00525 2.05922 A25 1.78202 -0.04056 -0.00566 -0.01286 -0.01847 1.76354 A26 1.96926 0.00352 -0.00001 -0.00241 -0.00251 1.96675 A27 1.69803 -0.00033 0.00201 0.00395 0.00591 1.70395 A28 2.23593 -0.01691 0.00081 -0.02805 -0.02724 2.20869 A29 2.13789 0.06850 0.01007 -0.00501 0.00505 2.14294 D1 0.00939 0.00299 0.00083 -0.00224 -0.00150 0.00789 D2 3.11732 0.00567 0.00151 0.00376 0.00526 3.12257 D3 -3.11904 -0.00031 -0.00013 -0.00196 -0.00213 -3.12117 D4 -0.01111 0.00236 0.00055 0.00405 0.00462 -0.00649 D5 -0.00186 -0.00159 -0.00068 0.00248 0.00178 -0.00009 D6 -3.13164 -0.00296 -0.00074 -0.00113 -0.00180 -3.13344 D7 3.12677 0.00166 0.00027 0.00219 0.00240 3.12917 D8 -0.00301 0.00029 0.00020 -0.00142 -0.00118 -0.00419 D9 -0.01870 0.00062 0.00055 -0.00216 -0.00150 -0.02020 D10 2.90059 0.01274 0.00300 0.02162 0.02465 2.92523 D11 -3.12719 -0.00201 -0.00012 -0.00806 -0.00814 -3.13533 D12 -0.20791 0.01011 0.00233 0.01572 0.01801 -0.18989 D13 0.02052 -0.00559 -0.00207 0.00626 0.00416 0.02468 D14 2.93026 -0.00144 -0.00103 0.03940 0.03888 2.96914 D15 -2.90337 -0.01375 -0.00424 -0.01458 -0.01906 -2.92243 D16 0.00637 -0.00959 -0.00320 0.01855 0.01566 0.02203 D17 2.52343 -0.01402 -0.00093 -0.06982 -0.07035 2.45309 D18 0.18976 0.00078 -0.00083 0.00668 0.00535 0.19510 D19 -0.84018 -0.00428 0.00135 -0.04759 -0.04575 -0.88592 D20 3.10933 0.01052 0.00144 0.02891 0.02995 3.13928 D21 -0.01334 0.00694 0.00224 -0.00616 -0.00401 -0.01734 D22 3.11639 0.00592 0.00117 0.00818 0.00919 3.12558 D23 -2.90829 -0.00828 0.00042 -0.04843 -0.04751 -2.95580 D24 0.22143 -0.00930 -0.00065 -0.03409 -0.03431 0.18712 D25 -2.89734 -0.02033 -0.00618 0.00469 -0.00151 -2.89885 D26 -0.94120 -0.03446 -0.00955 0.00458 -0.00505 -0.94624 D27 0.91588 -0.00040 -0.00325 0.02494 0.02161 0.93749 D28 0.00563 -0.01160 -0.00479 0.04117 0.03648 0.04210 D29 1.96177 -0.02573 -0.00817 0.04106 0.03294 1.99471 D30 -2.46434 0.00833 -0.00186 0.06142 0.05960 -2.40474 D31 0.00381 -0.00332 -0.00086 0.00179 0.00105 0.00486 D32 3.13338 -0.00192 -0.00080 0.00547 0.00470 3.13808 D33 -3.12575 -0.00228 0.00022 -0.01273 -0.01233 -3.13808 D34 0.00382 -0.00089 0.00028 -0.00905 -0.00868 -0.00486 D35 0.73263 -0.00057 -0.00108 0.02649 0.02558 0.75821 D36 2.88083 -0.00340 -0.00250 0.02600 0.02346 2.90429 D37 -1.38985 -0.00966 -0.00331 0.02151 0.01808 -1.37177 D38 -1.77930 0.00144 -0.00204 0.04970 0.04765 -1.73165 Item Value Threshold Converged? Maximum Force 0.068505 0.000450 NO RMS Force 0.015367 0.000300 NO Maximum Displacement 0.214743 0.001800 NO RMS Displacement 0.067387 0.001200 NO Predicted change in Energy=-1.051090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583421 -1.143384 -0.205617 2 6 0 1.452774 -1.390672 0.546775 3 6 0 0.517982 -0.351063 0.807665 4 6 0 0.777608 0.947011 0.304629 5 6 0 1.942470 1.175871 -0.470255 6 6 0 2.833494 0.150170 -0.720115 7 1 0 -1.177661 0.035071 2.114152 8 1 0 3.290496 -1.944338 -0.421778 9 1 0 1.249131 -2.389650 0.929042 10 6 0 -0.794008 -0.659380 1.362536 11 6 0 -0.288036 1.949461 0.388487 12 1 0 2.125639 2.174235 -0.865370 13 1 0 3.726879 0.320646 -1.316919 14 1 0 -0.168883 2.861153 -0.200256 15 8 0 -1.713915 -1.324914 -0.925041 16 16 0 -1.989729 -0.197685 -0.066858 17 8 0 -1.552919 1.298943 -0.311695 18 1 0 -0.742933 2.135070 1.366929 19 1 0 -0.921445 -1.679415 1.728641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380438 0.000000 3 C 2.433219 1.422212 0.000000 4 C 2.809104 2.445250 1.416139 0.000000 5 C 2.420701 2.803801 2.448219 1.417648 0.000000 6 C 1.414400 2.426025 2.819033 2.431404 1.381454 7 H 4.573382 3.377662 2.175135 2.815863 4.209015 8 H 1.090049 2.149853 3.425915 3.898997 3.399298 9 H 2.149642 1.088831 2.169135 3.427176 3.892517 10 C 3.755048 2.499656 1.457483 2.483875 3.770355 11 C 4.261915 3.769876 2.473416 1.465447 2.512178 12 H 3.413420 3.893002 3.429394 2.166140 1.089219 13 H 2.164688 3.401988 3.906671 3.423442 2.152293 14 H 4.859169 4.611490 3.435989 2.194240 2.714937 15 O 4.360920 3.492633 2.988648 3.589069 4.453078 16 S 4.671970 3.694671 2.660250 3.017695 4.184683 17 O 4.804739 4.123735 2.874737 2.436199 3.501147 18 H 4.928062 4.233750 2.843156 2.202727 3.392152 19 H 4.038907 2.667788 2.164408 3.436961 4.603239 6 7 8 9 10 6 C 0.000000 7 H 4.912808 0.000000 8 H 2.164444 5.505763 0.000000 9 H 3.417691 3.629473 2.488009 0.000000 10 C 4.260466 1.092877 4.638757 2.712225 0.000000 11 C 3.769668 2.726581 5.350149 4.634972 2.830341 12 H 2.149185 4.936129 4.303058 4.981689 4.638671 13 H 1.087830 5.992355 2.474239 4.304565 5.345872 14 H 4.078473 3.789573 5.925294 5.554908 3.902211 15 O 4.785059 3.372510 5.067651 3.653893 2.553854 16 S 4.879675 2.338897 5.572930 4.035684 1.919916 17 O 4.552703 2.760964 5.830065 4.795480 2.685893 18 H 4.591994 2.270975 6.009125 4.963180 2.794920 19 H 4.841833 1.775873 4.736553 2.419750 1.091212 11 12 13 14 15 11 C 0.000000 12 H 2.729196 0.000000 13 H 4.656286 2.490715 0.000000 14 H 1.091787 2.485772 4.783103 0.000000 15 O 3.805261 5.195168 5.697691 4.520574 0.000000 16 S 2.777289 4.816625 5.874601 3.562270 1.443328 17 O 1.585356 3.821580 5.462949 2.090090 2.699396 18 H 1.094865 3.635024 5.520362 1.820109 4.262325 19 H 3.919944 5.555558 5.906149 4.990366 2.792080 16 17 18 19 16 S 0.000000 17 O 1.578177 0.000000 18 H 3.008653 2.042783 0.000000 19 H 2.561361 3.665016 3.835752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596639 -1.056278 -0.197936 2 6 0 1.436767 -1.401161 0.466415 3 6 0 0.449344 -0.418286 0.752141 4 6 0 0.685620 0.923718 0.366590 5 6 0 1.881583 1.253201 -0.319588 6 6 0 2.824189 0.281801 -0.595797 7 1 0 -1.329344 -0.195450 1.984141 8 1 0 3.345127 -1.812773 -0.433921 9 1 0 1.251371 -2.433693 0.758067 10 6 0 -0.878217 -0.814571 1.204684 11 6 0 -0.421172 1.879087 0.465667 12 1 0 2.047282 2.285433 -0.625262 13 1 0 3.741762 0.529667 -1.124946 14 1 0 -0.305319 2.838102 -0.043123 15 8 0 -1.644293 -1.328128 -1.176819 16 16 0 -2.010507 -0.282572 -0.251673 17 8 0 -1.619373 1.242896 -0.354656 18 1 0 -0.936089 1.970850 1.427524 19 1 0 -0.985873 -1.864177 1.483038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8129890 0.8622189 0.7038016 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4220044750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999429 -0.032219 -0.005947 -0.008211 Ang= -3.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535130976878E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9984 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 0.004548793 0.003842350 -0.002314938 2 6 -0.005082292 0.003335837 0.005152518 3 6 0.012205196 -0.000238908 -0.009512128 4 6 0.005290112 -0.010818420 -0.004732995 5 6 -0.004477076 0.003714435 0.006083122 6 6 0.002135760 -0.005187527 0.002032598 7 1 0.005952760 -0.000428426 0.012207688 8 1 -0.000188549 -0.000130914 0.000135415 9 1 -0.000106331 -0.000260640 -0.000240803 10 6 -0.014077803 0.017320691 0.002737092 11 6 -0.041291722 -0.018042407 -0.020108401 12 1 -0.000126981 0.000036156 -0.000562016 13 1 -0.000100683 0.000299089 -0.000268194 14 1 0.001180201 0.001447741 -0.000844234 15 8 -0.002483164 -0.003543366 -0.016881291 16 16 -0.003234249 -0.027126577 0.011645682 17 8 0.036145094 0.033869048 0.014074812 18 1 0.005843759 0.003855585 0.004444111 19 1 -0.002132827 -0.001943749 -0.003048039 ------------------------------------------------------------------- Cartesian Forces: Max 0.041291722 RMS 0.011601211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030728677 RMS 0.010370930 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -7.49D-03 DEPred=-1.05D-02 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5227D-01 6.4655D-01 Trust test= 7.12D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.01200 0.01601 0.01754 0.01889 Eigenvalues --- 0.01960 0.02018 0.02058 0.02102 0.02125 Eigenvalues --- 0.02220 0.02395 0.02922 0.04981 0.05916 Eigenvalues --- 0.07409 0.09083 0.11925 0.15281 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16024 0.16273 Eigenvalues --- 0.22000 0.22453 0.23059 0.24187 0.24342 Eigenvalues --- 0.24657 0.34244 0.34553 0.34755 0.34803 Eigenvalues --- 0.34890 0.34954 0.34993 0.35064 0.36328 Eigenvalues --- 0.37968 0.38742 0.39661 0.42014 0.42619 Eigenvalues --- 0.47308 0.48503 0.54078 0.97641 1.36973 Eigenvalues --- 3.48765 RFO step: Lambda=-4.07544257D-02 EMin= 1.84314057D-03 Quartic linear search produced a step of 0.07847. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05985450 RMS(Int)= 0.00518485 Iteration 2 RMS(Cart)= 0.00714983 RMS(Int)= 0.00036944 Iteration 3 RMS(Cart)= 0.00001598 RMS(Int)= 0.00036934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60865 0.00613 0.00011 0.00537 0.00547 2.61412 R2 2.67283 0.00022 -0.00047 -0.00865 -0.00915 2.66368 R3 2.05989 -0.00005 0.00000 -0.00012 -0.00013 2.05977 R4 2.68759 -0.00549 -0.00029 -0.00930 -0.00958 2.67801 R5 2.05759 0.00017 0.00001 0.00023 0.00024 2.05784 R6 2.67611 -0.01835 0.00047 -0.00238 -0.00189 2.67423 R7 2.75424 0.01060 0.00116 0.03023 0.03139 2.78563 R8 2.67897 -0.00697 -0.00049 -0.01446 -0.01493 2.66403 R9 2.76929 -0.00417 0.00112 0.01470 0.01582 2.78511 R10 2.61057 0.00414 0.00006 0.00330 0.00334 2.61391 R11 2.05832 0.00022 -0.00001 -0.00018 -0.00019 2.05813 R12 2.05570 0.00011 0.00000 0.00006 0.00006 2.05576 R13 2.06524 0.00603 0.00051 0.01247 0.01298 2.07822 R14 2.06209 0.00104 0.00049 0.00961 0.01011 2.07220 R15 2.06318 0.00179 -0.00005 -0.00003 -0.00008 2.06310 R16 2.99589 -0.02949 -0.00957 -0.23257 -0.24214 2.75375 R17 2.06900 0.00220 0.00001 0.00123 0.00124 2.07024 R18 2.72749 0.01233 0.00021 0.00629 0.00651 2.73400 R19 2.98232 0.02986 0.00070 0.02480 0.02550 3.00782 A1 2.10239 0.00007 -0.00018 -0.00228 -0.00246 2.09992 A2 2.10336 -0.00030 0.00006 0.00034 0.00040 2.10376 A3 2.07737 0.00024 0.00012 0.00195 0.00207 2.07944 A4 2.10294 -0.00391 0.00022 -0.00058 -0.00034 2.10259 A5 2.10469 0.00194 -0.00011 0.00016 0.00002 2.10471 A6 2.07525 0.00203 -0.00010 0.00067 0.00053 2.07578 A7 2.07645 0.00134 -0.00004 0.00139 0.00132 2.07777 A8 2.10235 0.02149 -0.00063 0.00743 0.00668 2.10903 A9 2.08768 -0.02202 0.00103 -0.00482 -0.00395 2.08372 A10 2.08608 0.01045 -0.00037 0.00059 0.00020 2.08628 A11 2.06392 -0.03019 0.00266 0.00764 0.01019 2.07412 A12 2.11573 0.01987 -0.00171 -0.00461 -0.00649 2.10924 A13 2.10479 -0.00676 0.00039 0.00101 0.00143 2.10622 A14 2.07651 0.00350 -0.00027 -0.00177 -0.00207 2.07444 A15 2.10188 0.00326 -0.00012 0.00076 0.00061 2.10249 A16 2.09349 -0.00111 -0.00003 -0.00003 -0.00007 2.09342 A17 2.08069 0.00090 0.00008 0.00152 0.00160 2.08229 A18 2.10897 0.00020 -0.00004 -0.00150 -0.00154 2.10744 A19 2.03020 -0.00778 -0.00193 -0.03664 -0.03995 1.99025 A20 2.01595 0.00146 -0.00171 -0.02265 -0.02573 1.99022 A21 1.89890 -0.00027 -0.00120 -0.01444 -0.01789 1.88101 A22 2.04992 0.01086 -0.00056 0.00853 0.00791 2.05783 A23 1.84858 -0.00988 0.00266 0.00371 0.00639 1.85496 A24 2.05922 -0.01179 -0.00041 -0.01761 -0.01809 2.04113 A25 1.76354 -0.00331 -0.00145 -0.00057 -0.00205 1.76150 A26 1.96675 -0.00068 -0.00020 -0.00285 -0.00311 1.96364 A27 1.70395 0.01606 0.00046 0.01472 0.01525 1.71920 A28 2.20869 -0.02008 -0.00214 -0.05658 -0.05871 2.14997 A29 2.14294 0.03073 0.00040 -0.02651 -0.02611 2.11683 D1 0.00789 -0.00074 -0.00012 -0.00402 -0.00413 0.00376 D2 3.12257 0.00197 0.00041 0.00689 0.00733 3.12991 D3 -3.12117 -0.00144 -0.00017 -0.00498 -0.00516 -3.12633 D4 -0.00649 0.00127 0.00036 0.00592 0.00631 -0.00018 D5 -0.00009 -0.00158 0.00014 -0.00174 -0.00161 -0.00170 D6 -3.13344 0.00003 -0.00014 -0.00020 -0.00034 -3.13378 D7 3.12917 -0.00090 0.00019 -0.00080 -0.00062 3.12855 D8 -0.00419 0.00071 -0.00009 0.00073 0.00066 -0.00353 D9 -0.02020 0.00353 -0.00012 0.00731 0.00721 -0.01299 D10 2.92523 0.00570 0.00193 0.02998 0.03202 2.95725 D11 -3.13533 0.00087 -0.00064 -0.00341 -0.00406 -3.13939 D12 -0.18989 0.00304 0.00141 0.01926 0.02075 -0.16915 D13 0.02468 -0.00388 0.00033 -0.00489 -0.00459 0.02009 D14 2.96914 -0.00090 0.00305 0.01479 0.01796 2.98710 D15 -2.92243 -0.01098 -0.00150 -0.02876 -0.03023 -2.95267 D16 0.02203 -0.00800 0.00123 -0.00908 -0.00769 0.01434 D17 2.45309 -0.01307 -0.00552 -0.09243 -0.09715 2.35594 D18 0.19510 -0.00622 0.00042 -0.00972 -0.01013 0.18497 D19 -0.88592 -0.00824 -0.00359 -0.06891 -0.07167 -0.95759 D20 3.13928 -0.00138 0.00235 0.01380 0.01535 -3.12855 D21 -0.01734 0.00176 -0.00031 -0.00072 -0.00104 -0.01839 D22 3.12558 0.00005 0.00072 0.00592 0.00660 3.13218 D23 -2.95580 0.00451 -0.00373 -0.02244 -0.02600 -2.98180 D24 0.18712 0.00280 -0.00269 -0.01579 -0.01836 0.16876 D25 -2.89885 -0.00548 -0.00012 -0.01117 -0.01129 -2.91015 D26 -0.94624 -0.01064 -0.00040 -0.00497 -0.00533 -0.95158 D27 0.93749 -0.00293 0.00170 0.00719 0.00882 0.94630 D28 0.04210 -0.00369 0.00286 0.00951 0.01238 0.05449 D29 1.99471 -0.00885 0.00259 0.01570 0.01835 2.01306 D30 -2.40474 -0.00114 0.00468 0.02786 0.03250 -2.37225 D31 0.00486 0.00095 0.00008 0.00412 0.00422 0.00909 D32 3.13808 -0.00068 0.00037 0.00257 0.00294 3.14102 D33 -3.13808 0.00268 -0.00097 -0.00263 -0.00354 3.14156 D34 -0.00486 0.00105 -0.00068 -0.00417 -0.00483 -0.00969 D35 0.75821 -0.02217 0.00201 -0.07686 -0.07480 0.68340 D36 2.90429 -0.01566 0.00184 -0.06602 -0.06419 2.84010 D37 -1.37177 -0.01270 0.00142 -0.06505 -0.06368 -1.43545 D38 -1.73165 -0.02163 0.00374 -0.02030 -0.01656 -1.74820 Item Value Threshold Converged? Maximum Force 0.030729 0.000450 NO RMS Force 0.010371 0.000300 NO Maximum Displacement 0.269763 0.001800 NO RMS Displacement 0.064450 0.001200 NO Predicted change in Energy=-1.468006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568841 -1.149070 -0.198511 2 6 0 1.432529 -1.400138 0.549398 3 6 0 0.491819 -0.369193 0.795381 4 6 0 0.739481 0.924636 0.278380 5 6 0 1.899491 1.156243 -0.488510 6 6 0 2.806467 0.138171 -0.721385 7 1 0 -1.123397 0.016550 2.190057 8 1 0 3.286001 -1.944694 -0.400324 9 1 0 1.239076 -2.395551 0.946338 10 6 0 -0.824031 -0.672241 1.386696 11 6 0 -0.325198 1.940155 0.363945 12 1 0 2.074666 2.154011 -0.888447 13 1 0 3.701713 0.315501 -1.313446 14 1 0 -0.210165 2.851946 -0.225386 15 8 0 -1.571162 -1.206273 -1.035358 16 16 0 -1.868638 -0.182657 -0.057165 17 8 0 -1.501808 1.352370 -0.263426 18 1 0 -0.749367 2.132433 1.355549 19 1 0 -0.915953 -1.695070 1.771164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383331 0.000000 3 C 2.431059 1.417141 0.000000 4 C 2.806107 2.440971 1.415140 0.000000 5 C 2.417974 2.798283 2.440670 1.409746 0.000000 6 C 1.409559 2.422600 2.813467 2.427033 1.383224 7 H 4.549345 3.351346 2.168603 2.819476 4.196602 8 H 1.089983 2.152643 3.423355 3.895953 3.397940 9 H 2.152363 1.088960 2.165019 3.423362 3.887182 10 C 3.775159 2.514551 1.474094 2.494584 3.778535 11 C 4.270261 3.779094 2.487317 1.473819 2.508075 12 H 3.410361 3.887378 3.421584 2.157676 1.089117 13 H 2.161355 3.400412 3.901202 3.417569 2.152992 14 H 4.871522 4.623738 3.451158 2.206838 2.719428 15 O 4.224122 3.401646 2.882395 3.406722 4.233906 16 S 4.543693 3.570418 2.516623 2.853239 4.022127 17 O 4.778242 4.104548 2.838908 2.345184 3.414375 18 H 4.918726 4.229611 2.848239 2.199031 3.371935 19 H 4.039990 2.663656 2.166085 3.439727 4.600308 6 7 8 9 10 6 C 0.000000 7 H 4.892353 0.000000 8 H 2.161333 5.477165 0.000000 9 H 3.414347 3.598103 2.491319 0.000000 10 C 4.275663 1.099745 4.658856 2.723991 0.000000 11 C 3.772587 2.769849 5.358817 4.645911 2.849468 12 H 2.151058 4.926818 4.301740 4.976260 4.643966 13 H 1.087864 5.970393 2.472871 4.303605 5.361788 14 H 4.087867 3.835079 5.938142 5.568615 3.923715 15 O 4.590180 3.478374 4.953844 3.638535 2.590317 16 S 4.732941 2.375936 5.458281 3.944845 1.848142 17 O 4.499471 2.819075 5.814850 4.798217 2.698394 18 H 4.575445 2.305052 5.999187 4.962258 2.805840 19 H 4.840453 1.774302 4.736463 2.411464 1.096561 11 12 13 14 15 11 C 0.000000 12 H 2.715432 0.000000 13 H 4.655014 2.491590 0.000000 14 H 1.091745 2.479358 4.787507 0.000000 15 O 3.662034 4.960359 5.495121 4.356319 0.000000 16 S 2.658171 4.658400 5.731947 3.462318 1.446770 17 O 1.457223 3.718124 5.408722 1.979525 2.673451 18 H 1.095522 3.607097 5.498809 1.818734 4.187929 19 H 3.942603 5.552725 5.905934 5.015945 2.923147 16 17 18 19 16 S 0.000000 17 O 1.591670 0.000000 18 H 2.933968 1.948267 0.000000 19 H 2.556910 3.710751 3.853605 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.602847 -0.966539 -0.175919 2 6 0 1.444417 -1.375564 0.459963 3 6 0 0.410347 -0.446927 0.736766 4 6 0 0.586516 0.907814 0.367634 5 6 0 1.771299 1.301220 -0.287276 6 6 0 2.769940 0.381538 -0.552248 7 1 0 -1.317099 -0.325723 2.042171 8 1 0 3.392876 -1.682621 -0.402066 9 1 0 1.306035 -2.417971 0.742935 10 6 0 -0.912418 -0.904552 1.199182 11 6 0 -0.559291 1.828572 0.474752 12 1 0 1.891506 2.344932 -0.574312 13 1 0 3.684432 0.683769 -1.058024 14 1 0 -0.479820 2.802062 -0.013006 15 8 0 -1.456715 -1.240021 -1.310986 16 16 0 -1.897576 -0.346871 -0.261668 17 8 0 -1.642200 1.223919 -0.290232 18 1 0 -1.060529 1.886381 1.447165 19 1 0 -0.946808 -1.965449 1.474429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8189935 0.9028937 0.7390721 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0642415726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.017306 0.009106 -0.018320 Ang= -3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583360683688E-01 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 0.9983 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 0.004964393 0.003137909 -0.002731934 2 6 -0.006276445 0.002903227 0.006427168 3 6 0.017898527 -0.001568046 -0.002508285 4 6 0.013657212 -0.009815454 -0.001493441 5 6 -0.002728489 0.005923322 0.005316479 6 6 0.003625500 -0.006114254 0.000820725 7 1 0.002079319 -0.002075669 0.006973702 8 1 -0.000333935 -0.000297583 0.000259933 9 1 0.000083777 -0.000386916 -0.000570992 10 6 0.008317334 0.015568967 0.005856459 11 6 -0.016600446 -0.000815081 -0.003633363 12 1 0.000308398 0.000209982 -0.001128808 13 1 0.000064926 0.000429622 -0.000435456 14 1 0.007728590 0.006819051 0.000285401 15 8 0.003741788 -0.002307710 -0.011295757 16 16 -0.043304804 -0.035508045 -0.001591593 17 8 0.001164447 0.015266987 -0.007289085 18 1 0.010573823 0.008784131 0.011478573 19 1 -0.004963916 -0.000154438 -0.004739726 ------------------------------------------------------------------- Cartesian Forces: Max 0.043304804 RMS 0.009920486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110362278 RMS 0.017307472 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -4.82D-03 DEPred=-1.47D-02 R= 3.29D-01 Trust test= 3.29D-01 RLast= 3.22D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.01126 0.01581 0.01734 0.01927 Eigenvalues --- 0.01960 0.02012 0.02076 0.02101 0.02133 Eigenvalues --- 0.02218 0.02411 0.03959 0.05123 0.05792 Eigenvalues --- 0.08405 0.11581 0.13020 0.15990 0.15998 Eigenvalues --- 0.15999 0.15999 0.16010 0.16077 0.20581 Eigenvalues --- 0.22000 0.22505 0.23603 0.24345 0.24644 Eigenvalues --- 0.29648 0.34257 0.34518 0.34803 0.34862 Eigenvalues --- 0.34894 0.34954 0.34997 0.35065 0.36975 Eigenvalues --- 0.37344 0.39186 0.40121 0.42081 0.42098 Eigenvalues --- 0.47319 0.47914 0.49693 0.86631 1.00828 Eigenvalues --- 3.09762 RFO step: Lambda=-2.94034107D-02 EMin= 3.55228797D-03 Quartic linear search produced a step of -0.28612. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.14445928 RMS(Int)= 0.01184736 Iteration 2 RMS(Cart)= 0.02642103 RMS(Int)= 0.00075740 Iteration 3 RMS(Cart)= 0.00053740 RMS(Int)= 0.00071474 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00071474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61412 0.00448 -0.00156 0.00775 0.00617 2.62029 R2 2.66368 -0.00168 0.00262 -0.00668 -0.00407 2.65961 R3 2.05977 -0.00005 0.00004 -0.00014 -0.00010 2.05967 R4 2.67801 -0.00503 0.00274 -0.01229 -0.00955 2.66846 R5 2.05784 0.00013 -0.00007 0.00036 0.00029 2.05812 R6 2.67423 -0.01453 0.00054 -0.01707 -0.01652 2.65771 R7 2.78563 -0.00435 -0.00898 0.01927 0.01028 2.79592 R8 2.66403 -0.00020 0.00427 -0.01017 -0.00589 2.65815 R9 2.78511 0.02046 -0.00453 0.03270 0.02817 2.81329 R10 2.61391 0.00603 -0.00096 0.00803 0.00708 2.62099 R11 2.05813 0.00066 0.00006 0.00066 0.00072 2.05885 R12 2.05576 0.00036 -0.00002 0.00050 0.00049 2.05625 R13 2.07822 0.00323 -0.00371 0.01338 0.00967 2.08788 R14 2.07220 -0.00110 -0.00289 0.00581 0.00291 2.07511 R15 2.06310 0.00636 0.00002 0.00754 0.00756 2.07066 R16 2.75375 0.04879 0.06928 -0.11150 -0.04222 2.71153 R17 2.07024 0.00784 -0.00035 0.01043 0.01007 2.08031 R18 2.73400 0.01004 -0.00186 0.00853 0.00667 2.74067 R19 3.00782 0.04392 -0.00730 0.05459 0.04730 3.05512 A1 2.09992 -0.00167 0.00071 -0.00288 -0.00224 2.09768 A2 2.10376 0.00031 -0.00011 -0.00057 -0.00067 2.10309 A3 2.07944 0.00137 -0.00059 0.00336 0.00278 2.08223 A4 2.10259 -0.00229 0.00010 -0.00589 -0.00587 2.09673 A5 2.10471 0.00075 0.00000 0.00163 0.00162 2.10633 A6 2.07578 0.00157 -0.00015 0.00451 0.00435 2.08013 A7 2.07777 0.00659 -0.00038 0.01153 0.01116 2.08893 A8 2.10903 0.01256 -0.00191 0.02768 0.02581 2.13484 A9 2.08372 -0.01860 0.00113 -0.03803 -0.03687 2.04686 A10 2.08628 -0.00031 -0.00006 -0.00115 -0.00129 2.08499 A11 2.07412 0.00445 -0.00292 0.00397 0.00098 2.07509 A12 2.10924 -0.00332 0.00186 0.00221 0.00401 2.11325 A13 2.10622 -0.00120 -0.00041 -0.00219 -0.00264 2.10358 A14 2.07444 0.00129 0.00059 0.00150 0.00207 2.07651 A15 2.10249 -0.00008 -0.00017 0.00054 0.00034 2.10283 A16 2.09342 -0.00104 0.00002 0.00059 0.00056 2.09398 A17 2.08229 0.00098 -0.00046 0.00213 0.00168 2.08397 A18 2.10744 0.00005 0.00044 -0.00280 -0.00235 2.10508 A19 1.99025 -0.00120 0.01143 -0.05045 -0.03962 1.95063 A20 1.99022 0.00551 0.00736 -0.02164 -0.01487 1.97535 A21 1.88101 -0.00216 0.00512 -0.03639 -0.03236 1.84865 A22 2.05783 -0.01459 -0.00226 -0.02885 -0.03364 2.02419 A23 1.85496 0.06073 -0.00183 0.09937 0.09786 1.95283 A24 2.04113 -0.01353 0.00518 -0.04642 -0.04449 1.99664 A25 1.76150 -0.02822 0.00059 -0.00220 -0.00099 1.76051 A26 1.96364 0.00360 0.00089 -0.01527 -0.01735 1.94629 A27 1.71920 0.00131 -0.00436 0.03319 0.02956 1.74876 A28 2.14997 -0.01828 0.01680 -0.07248 -0.05568 2.09429 A29 2.11683 0.11036 0.00747 0.12957 0.13704 2.25388 D1 0.00376 0.00033 0.00118 -0.02159 -0.02032 -0.01656 D2 3.12991 0.00222 -0.00210 -0.00237 -0.00442 3.12548 D3 -3.12633 -0.00092 0.00148 -0.01258 -0.01105 -3.13738 D4 -0.00018 0.00096 -0.00181 0.00664 0.00485 0.00466 D5 -0.00170 -0.00147 0.00046 -0.00086 -0.00035 -0.00206 D6 -3.13378 -0.00099 0.00010 0.00898 0.00909 -3.12468 D7 3.12855 -0.00024 0.00018 -0.00977 -0.00954 3.11901 D8 -0.00353 0.00023 -0.00019 0.00008 -0.00009 -0.00362 D9 -0.01299 0.00301 -0.00206 0.02536 0.02330 0.01031 D10 2.95725 0.00488 -0.00916 0.02949 0.02035 2.97760 D11 -3.13939 0.00117 0.00116 0.00648 0.00766 -3.13173 D12 -0.16915 0.00304 -0.00594 0.01061 0.00471 -0.16444 D13 0.02009 -0.00529 0.00131 -0.00712 -0.00580 0.01429 D14 2.98710 -0.00039 -0.00514 0.02525 0.02003 3.00714 D15 -2.95267 -0.01019 0.00865 -0.01767 -0.00899 -2.96166 D16 0.01434 -0.00530 0.00220 0.01471 0.01685 0.03119 D17 2.35594 -0.00788 0.02780 -0.21157 -0.18330 2.17263 D18 0.18497 -0.00855 0.00290 -0.10028 -0.09776 0.08721 D19 -0.95759 -0.00355 0.02051 -0.20258 -0.18170 -1.13929 D20 -3.12855 -0.00422 -0.00439 -0.09129 -0.09615 3.05848 D21 -0.01839 0.00434 0.00030 -0.01492 -0.01466 -0.03305 D22 3.13218 0.00273 -0.00189 0.00307 0.00117 3.13335 D23 -2.98180 -0.00146 0.00744 -0.04813 -0.04076 -3.02256 D24 0.16876 -0.00307 0.00525 -0.03014 -0.02492 0.14384 D25 -2.91015 -0.02193 0.00323 0.00906 0.01372 -2.89643 D26 -0.95158 -0.02300 0.00153 0.05967 0.06141 -0.89016 D27 0.94630 0.01071 -0.00252 0.14104 0.13684 1.08315 D28 0.05449 -0.01665 -0.00354 0.04153 0.03944 0.09393 D29 2.01306 -0.01771 -0.00525 0.09214 0.08713 2.10019 D30 -2.37225 0.01600 -0.00930 0.17351 0.16256 -2.20968 D31 0.00909 -0.00092 -0.00121 0.01918 0.01794 0.02703 D32 3.14102 -0.00139 -0.00084 0.00922 0.00840 -3.13376 D33 3.14156 0.00072 0.00101 0.00091 0.00188 -3.13974 D34 -0.00969 0.00025 0.00138 -0.00905 -0.00766 -0.01735 D35 0.68340 0.00019 0.02140 -0.16625 -0.14404 0.53937 D36 2.84010 -0.00390 0.01837 -0.15748 -0.13818 2.70192 D37 -1.43545 -0.00696 0.01822 -0.16469 -0.14822 -1.58367 D38 -1.74820 -0.00274 0.00474 -0.04510 -0.04036 -1.78857 Item Value Threshold Converged? Maximum Force 0.110362 0.000450 NO RMS Force 0.017307 0.000300 NO Maximum Displacement 0.966163 0.001800 NO RMS Displacement 0.162372 0.001200 NO Predicted change in Energy=-1.903801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.663539 -1.132265 -0.127508 2 6 0 1.514484 -1.403157 0.599775 3 6 0 0.549259 -0.392638 0.802712 4 6 0 0.753163 0.885809 0.253204 5 6 0 1.909970 1.135587 -0.507072 6 6 0 2.864345 0.144825 -0.683839 7 1 0 -0.975156 -0.047804 2.278908 8 1 0 3.410587 -1.908865 -0.291097 9 1 0 1.343848 -2.392845 1.021164 10 6 0 -0.779165 -0.674188 1.390119 11 6 0 -0.348098 1.884800 0.327685 12 1 0 2.056153 2.126564 -0.935556 13 1 0 3.763190 0.338772 -1.265620 14 1 0 -0.238792 2.768181 -0.311336 15 8 0 -2.082434 -0.992577 -1.309005 16 16 0 -2.130845 -0.171189 -0.114705 17 8 0 -1.588234 1.351108 -0.158231 18 1 0 -0.642817 2.161250 1.351693 19 1 0 -0.892632 -1.714239 1.723660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386597 0.000000 3 C 2.425395 1.412088 0.000000 4 C 2.804836 2.437024 1.406400 0.000000 5 C 2.419729 2.797631 2.429513 1.406631 0.000000 6 C 1.407404 2.421990 2.803270 2.425736 1.386970 7 H 4.495220 3.294659 2.149862 2.821736 4.181632 8 H 1.089930 2.155133 3.417976 3.894658 3.401056 9 H 2.156408 1.089113 2.163312 3.418807 3.886621 10 C 3.790150 2.533153 1.479536 2.464588 3.755803 11 C 4.287172 3.788655 2.493516 1.488727 2.521311 12 H 3.412012 3.887104 3.411551 2.156480 1.089497 13 H 2.160667 3.401572 3.891312 3.415602 2.155164 14 H 4.865265 4.615643 3.442804 2.201364 2.705708 15 O 4.892822 4.092656 3.427110 3.742919 4.594721 16 S 4.889781 3.913650 2.841417 3.093558 4.264950 17 O 4.923988 4.217512 2.921119 2.422379 3.522154 18 H 4.895638 4.233713 2.871370 2.186821 3.320197 19 H 4.051157 2.674715 2.161903 3.410444 4.577362 6 7 8 9 10 6 C 0.000000 7 H 4.853529 0.000000 8 H 2.161080 5.413244 0.000000 9 H 3.414486 3.529719 2.495531 0.000000 10 C 4.271679 1.104861 4.680270 2.756282 0.000000 11 C 3.790842 2.816990 5.376104 4.652079 2.804105 12 H 2.154953 4.924377 4.305171 4.976061 4.614325 13 H 1.088121 5.930012 2.475055 4.306312 5.358360 14 H 4.080467 3.896327 5.932380 5.560260 3.877738 15 O 5.114209 3.871923 5.661183 4.373768 3.014159 16 S 5.037430 2.660870 5.810172 4.277785 2.084357 17 O 4.642934 2.876190 5.969362 4.899516 2.674660 18 H 4.528746 2.418697 5.974502 4.979545 2.838974 19 H 4.833947 1.758442 4.755504 2.440461 1.098103 11 12 13 14 15 11 C 0.000000 12 H 2.726655 0.000000 13 H 4.672420 2.493816 0.000000 14 H 1.095745 2.463350 4.777922 0.000000 15 O 3.737109 5.195807 5.995473 4.305539 0.000000 16 S 2.756989 4.846072 6.026966 3.501204 1.450302 17 O 1.434879 3.806195 5.557775 1.962786 2.657325 18 H 1.100852 3.537958 5.439177 1.815837 4.370176 19 H 3.898506 5.524358 5.901468 4.965965 3.336687 16 17 18 19 16 S 0.000000 17 O 1.616698 0.000000 18 H 3.131266 1.957041 0.000000 19 H 2.700696 3.663568 3.901305 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746217 -0.972669 -0.272410 2 6 0 1.617255 -1.405412 0.406433 3 6 0 0.586659 -0.493122 0.722015 4 6 0 0.705270 0.853364 0.333598 5 6 0 1.843399 1.269725 -0.380487 6 6 0 2.861834 0.373100 -0.667791 7 1 0 -0.958421 -0.432038 2.215637 8 1 0 3.543497 -1.672501 -0.522465 9 1 0 1.512677 -2.448129 0.703033 10 6 0 -0.720462 -0.931249 1.259143 11 6 0 -0.460197 1.760882 0.519079 12 1 0 1.923498 2.312966 -0.684188 13 1 0 3.746168 0.695394 -1.213763 14 1 0 -0.409568 2.720753 -0.006983 15 8 0 -1.997654 -1.004165 -1.470072 16 16 0 -2.101583 -0.339262 -0.185363 17 8 0 -1.661640 1.209521 -0.038966 18 1 0 -0.773431 1.890549 1.566430 19 1 0 -0.764577 -2.009374 1.462939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8306458 0.7758558 0.6713319 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 342.7683428201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999133 -0.022957 -0.033172 0.010298 Ang= -4.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524068703480E-01 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002594398 0.001567750 -0.001805582 2 6 -0.003227516 0.000668119 0.005419845 3 6 -0.014352081 -0.003535609 -0.006737566 4 6 0.002393483 -0.001657599 -0.007261540 5 6 -0.000130437 0.006141838 0.004640376 6 6 0.002412741 -0.003496482 -0.000104714 7 1 -0.006910935 -0.000489108 -0.010052942 8 1 -0.000286496 -0.000060765 0.000523543 9 1 0.000351336 0.000079925 -0.000743123 10 6 -0.007592452 -0.001234457 -0.021769145 11 6 -0.002055382 -0.003811804 0.004446433 12 1 0.000447312 -0.000294351 -0.001466617 13 1 -0.000081727 0.000480196 -0.000065981 14 1 0.005993201 0.005555738 -0.001624031 15 8 0.010823260 0.002765955 0.012193049 16 16 0.021113587 -0.016018796 0.037761014 17 8 -0.014140161 0.004220119 -0.014316444 18 1 0.007965769 0.005716705 0.007300559 19 1 -0.005317902 0.003402626 -0.006337133 ------------------------------------------------------------------- Cartesian Forces: Max 0.037761014 RMS 0.008688370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.179674999 RMS 0.030785140 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 6 5 DE= 5.93D-03 DEPred=-1.90D-02 R=-3.11D-01 Trust test=-3.11D-01 RLast= 5.09D-01 DXMaxT set to 1.26D-01 ITU= -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62059. Iteration 1 RMS(Cart)= 0.10404816 RMS(Int)= 0.00505233 Iteration 2 RMS(Cart)= 0.00756278 RMS(Int)= 0.00017843 Iteration 3 RMS(Cart)= 0.00004731 RMS(Int)= 0.00017662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00624 -0.00383 0.00000 -0.00383 2.61646 R2 2.65961 0.00539 0.00253 0.00000 0.00253 2.66214 R3 2.05967 -0.00023 0.00006 0.00000 0.00006 2.05973 R4 2.66846 -0.00439 0.00593 0.00000 0.00593 2.67439 R5 2.05812 -0.00042 -0.00018 0.00000 -0.00018 2.05795 R6 2.65771 -0.01689 0.01025 0.00000 0.01025 2.66796 R7 2.79592 0.00233 -0.00638 0.00000 -0.00638 2.78954 R8 2.65815 -0.00243 0.00365 0.00000 0.00365 2.66180 R9 2.81329 -0.02074 -0.01748 0.00000 -0.01748 2.79580 R10 2.62099 0.00584 -0.00439 0.00000 -0.00439 2.61660 R11 2.05885 0.00037 -0.00045 0.00000 -0.00045 2.05841 R12 2.05625 0.00005 -0.00030 0.00000 -0.00030 2.05595 R13 2.08788 -0.00714 -0.00600 0.00000 -0.00600 2.08188 R14 2.07511 -0.00460 -0.00181 0.00000 -0.00181 2.07331 R15 2.07066 0.00602 -0.00469 0.00000 -0.00469 2.06597 R16 2.71153 -0.02409 0.02620 0.00000 0.02620 2.73773 R17 2.08031 0.00609 -0.00625 0.00000 -0.00625 2.07406 R18 2.74067 -0.01125 -0.00414 0.00000 -0.00414 2.73653 R19 3.05512 0.00310 -0.02935 0.00000 -0.02935 3.02576 A1 2.09768 0.00152 0.00139 0.00000 0.00141 2.09909 A2 2.10309 -0.00127 0.00042 0.00000 0.00041 2.10350 A3 2.08223 -0.00038 -0.00173 0.00000 -0.00173 2.08050 A4 2.09673 -0.00706 0.00364 0.00000 0.00366 2.10039 A5 2.10633 0.00295 -0.00101 0.00000 -0.00100 2.10533 A6 2.08013 0.00410 -0.00270 0.00000 -0.00270 2.07743 A7 2.08893 0.00440 -0.00693 0.00000 -0.00693 2.08200 A8 2.13484 0.01898 -0.01602 0.00000 -0.01602 2.11882 A9 2.04686 -0.02597 0.02288 0.00000 0.02288 2.06974 A10 2.08499 0.01091 0.00080 0.00000 0.00082 2.08581 A11 2.07509 -0.06411 -0.00061 0.00000 -0.00058 2.07451 A12 2.11325 0.05187 -0.00249 0.00000 -0.00246 2.11078 A13 2.10358 -0.01037 0.00164 0.00000 0.00165 2.10523 A14 2.07651 0.00623 -0.00128 0.00000 -0.00127 2.07523 A15 2.10283 0.00400 -0.00021 0.00000 -0.00020 2.10263 A16 2.09398 0.00023 -0.00035 0.00000 -0.00033 2.09364 A17 2.08397 0.00034 -0.00104 0.00000 -0.00104 2.08293 A18 2.10508 -0.00057 0.00146 0.00000 0.00146 2.10654 A19 1.95063 0.01135 0.02459 0.00000 0.02482 1.97545 A20 1.97535 0.00793 0.00923 0.00000 0.00946 1.98481 A21 1.84865 0.00038 0.02008 0.00000 0.02048 1.86913 A22 2.02419 0.00877 0.02088 0.00000 0.02151 2.04570 A23 1.95283 -0.11247 -0.06073 0.00000 -0.06084 1.89199 A24 1.99664 0.02320 0.02761 0.00000 0.02841 2.02505 A25 1.76051 0.08176 0.00061 0.00000 0.00045 1.76096 A26 1.94629 -0.00773 0.01077 0.00000 0.01146 1.95775 A27 1.74876 0.00587 -0.01835 0.00000 -0.01855 1.73021 A28 2.09429 -0.00091 0.03455 0.00000 0.03455 2.12885 A29 2.25388 -0.17967 -0.08505 0.00000 -0.08505 2.16883 D1 -0.01656 -0.00566 0.01261 0.00000 0.01259 -0.00397 D2 3.12548 -0.01201 0.00275 0.00000 0.00273 3.12822 D3 -3.13738 0.00130 0.00686 0.00000 0.00684 -3.13054 D4 0.00466 -0.00505 -0.00301 0.00000 -0.00301 0.00165 D5 -0.00206 0.00503 0.00022 0.00000 0.00021 -0.00185 D6 -3.12468 0.00547 -0.00564 0.00000 -0.00565 -3.13033 D7 3.11901 -0.00186 0.00592 0.00000 0.00591 3.12492 D8 -0.00362 -0.00142 0.00006 0.00000 0.00005 -0.00357 D9 0.01031 -0.00430 -0.01446 0.00000 -0.01446 -0.00415 D10 2.97760 -0.02475 -0.01263 0.00000 -0.01264 2.96496 D11 -3.13173 0.00195 -0.00475 0.00000 -0.00476 -3.13649 D12 -0.16444 -0.01849 -0.00293 0.00000 -0.00294 -0.16737 D13 0.01429 0.01497 0.00360 0.00000 0.00360 0.01789 D14 3.00714 0.00945 -0.01243 0.00000 -0.01242 2.99471 D15 -2.96166 0.03014 0.00558 0.00000 0.00557 -2.95609 D16 0.03119 0.02461 -0.01046 0.00000 -0.01045 0.02074 D17 2.17263 0.01656 0.11376 0.00000 0.11360 2.28623 D18 0.08721 0.00236 0.06067 0.00000 0.06081 0.14802 D19 -1.13929 -0.00067 0.11276 0.00000 0.11262 -1.02666 D20 3.05848 -0.01487 0.05967 0.00000 0.05983 3.11831 D21 -0.03305 -0.01561 0.00910 0.00000 0.00911 -0.02394 D22 3.13335 -0.00963 -0.00073 0.00000 -0.00072 3.13263 D23 -3.02256 0.00026 0.02529 0.00000 0.02530 -2.99726 D24 0.14384 0.00624 0.01547 0.00000 0.01547 0.15931 D25 -2.89643 0.04019 -0.00852 0.00000 -0.00883 -2.90525 D26 -0.89016 0.07076 -0.03811 0.00000 -0.03816 -0.92833 D27 1.08315 0.01812 -0.08492 0.00000 -0.08455 0.99859 D28 0.09393 0.03074 -0.02448 0.00000 -0.02479 0.06913 D29 2.10019 0.06131 -0.05407 0.00000 -0.05413 2.04606 D30 -2.20968 0.00868 -0.10088 0.00000 -0.10052 -2.31020 D31 0.02703 0.00551 -0.01114 0.00000 -0.01113 0.01590 D32 -3.13376 0.00507 -0.00522 0.00000 -0.00522 -3.13898 D33 -3.13974 -0.00054 -0.00117 0.00000 -0.00116 -3.14090 D34 -0.01735 -0.00097 0.00475 0.00000 0.00475 -0.01260 D35 0.53937 0.01901 0.08939 0.00000 0.08920 0.62856 D36 2.70192 0.02317 0.08575 0.00000 0.08554 2.78746 D37 -1.58367 0.04002 0.09198 0.00000 0.09239 -1.49128 D38 -1.78857 0.02877 0.02505 0.00000 0.02505 -1.76352 Item Value Threshold Converged? Maximum Force 0.179675 0.000450 NO RMS Force 0.030785 0.000300 NO Maximum Displacement 0.613172 0.001800 NO RMS Displacement 0.102156 0.001200 NO Predicted change in Energy=-2.693791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.603195 -1.143466 -0.172155 2 6 0 1.462217 -1.401032 0.568702 3 6 0 0.512968 -0.376939 0.798961 4 6 0 0.744450 0.911189 0.269448 5 6 0 1.902978 1.148895 -0.495638 6 6 0 2.827310 0.140027 -0.707857 7 1 0 -1.066171 -0.003135 2.227203 8 1 0 3.331146 -1.932667 -0.359957 9 1 0 1.277043 -2.394290 0.975038 10 6 0 -0.807373 -0.670864 1.390021 11 6 0 -0.333394 1.921318 0.351538 12 1 0 2.067507 2.144190 -0.906499 13 1 0 3.723756 0.322945 -1.296572 14 1 0 -0.220806 2.823018 -0.256315 15 8 0 -1.757957 -1.136507 -1.152441 16 16 0 -1.963334 -0.183507 -0.081631 17 8 0 -1.536929 1.353517 -0.221148 18 1 0 -0.708293 2.144814 1.358564 19 1 0 -0.907948 -1.700378 1.755690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384573 0.000000 3 C 2.428926 1.415224 0.000000 4 C 2.805630 2.439489 1.411822 0.000000 5 C 2.418649 2.798073 2.436448 1.408562 0.000000 6 C 1.408743 2.422384 2.809614 2.426545 1.384645 7 H 4.530069 3.331289 2.161778 2.819067 4.190093 8 H 1.089963 2.153587 3.421331 3.895467 3.399132 9 H 2.153901 1.089018 2.164376 3.421653 3.887009 10 C 3.780969 2.521656 1.476159 2.483290 3.770044 11 C 4.276765 3.782776 2.489679 1.479475 2.513106 12 H 3.410998 3.887312 3.417788 2.157226 1.089261 13 H 2.161095 3.400868 3.897467 3.416828 2.153816 14 H 4.869811 4.621236 3.448442 2.205274 2.714852 15 O 4.469973 3.660851 3.089015 3.532261 4.365420 16 S 4.667216 3.693196 2.635323 2.941718 4.110360 17 O 4.835075 4.148046 2.870049 2.375085 3.456902 18 H 4.911400 4.231787 2.857249 2.195101 3.353902 19 H 4.044115 2.667626 2.164677 3.429230 4.592182 6 7 8 9 10 6 C 0.000000 7 H 4.877937 0.000000 8 H 2.161237 5.454620 0.000000 9 H 3.414414 3.574380 2.492918 0.000000 10 C 4.274290 1.101686 4.667109 2.736275 0.000000 11 C 3.779599 2.785427 5.365471 4.648305 2.832404 12 H 2.152540 4.924534 4.303052 4.976225 4.632868 13 H 1.087961 5.955394 2.473697 4.304646 5.360650 14 H 4.085749 3.856118 5.936636 5.565976 3.906622 15 O 4.780363 3.631129 5.211609 3.914002 2.754005 16 S 4.842221 2.483576 5.582879 4.062530 1.933784 17 O 4.555878 2.838405 5.875068 4.836875 2.688166 18 H 4.559579 2.344418 5.991347 4.969117 2.817597 19 H 4.838213 1.768614 4.743399 2.421801 1.097146 11 12 13 14 15 11 C 0.000000 12 H 2.719679 0.000000 13 H 4.661709 2.492439 0.000000 14 H 1.093263 2.473847 4.784565 0.000000 15 O 3.693457 5.045556 5.674500 4.340935 0.000000 16 S 2.697152 4.727183 5.837428 3.479384 1.448110 17 O 1.448745 3.753242 5.467487 1.973031 2.667655 18 H 1.097544 3.582678 5.478323 1.818087 4.263099 19 H 3.926632 5.542679 5.904474 4.998144 3.081833 16 17 18 19 16 S 0.000000 17 O 1.601166 0.000000 18 H 3.011705 1.951481 0.000000 19 H 2.605856 3.691854 3.870798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.652010 -0.976598 -0.205506 2 6 0 1.504500 -1.385626 0.452491 3 6 0 0.475184 -0.457502 0.738765 4 6 0 0.633267 0.890710 0.350725 5 6 0 1.800658 1.283697 -0.332508 6 6 0 2.803330 0.367143 -0.600499 7 1 0 -1.181769 -0.339962 2.122230 8 1 0 3.442082 -1.691029 -0.436579 9 1 0 1.376023 -2.425469 0.749440 10 6 0 -0.842559 -0.899556 1.235945 11 6 0 -0.517375 1.811329 0.482372 12 1 0 1.908591 2.324616 -0.634713 13 1 0 3.706578 0.669886 -1.125998 14 1 0 -0.446684 2.775922 -0.027319 15 8 0 -1.656298 -1.167026 -1.381465 16 16 0 -1.972129 -0.344517 -0.232224 17 8 0 -1.653150 1.224200 -0.198921 18 1 0 -0.946750 1.904799 1.488107 19 1 0 -0.882499 -1.965463 1.492804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8153023 0.8532916 0.7143782 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5712328627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.005040 -0.012763 0.004849 Ang= -1.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999613 0.018013 0.020446 -0.005601 Ang= 3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.639130253887E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9982 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 0.004037049 0.002547472 -0.002374419 2 6 -0.005279564 0.002120082 0.005981350 3 6 0.003875172 -0.002316445 -0.004836394 4 6 0.008862295 -0.006825223 -0.003797713 5 6 -0.001727070 0.005926707 0.005057186 6 6 0.003177143 -0.005091146 0.000503440 7 1 -0.001393809 -0.001897242 -0.000839805 8 1 -0.000302363 -0.000213959 0.000362055 9 1 0.000225590 -0.000191060 -0.000617810 10 6 -0.000196158 0.009203754 -0.011577542 11 6 -0.011573196 -0.002571496 -0.000072848 12 1 0.000354633 0.000029272 -0.001267032 13 1 0.000015367 0.000446140 -0.000298009 14 1 0.007080970 0.006298693 -0.000454658 15 8 0.006939182 0.000963791 0.000355702 16 16 -0.015056253 -0.027983919 0.019612583 17 8 -0.003906928 0.010620935 -0.010326764 18 1 0.009787165 0.007599771 0.009743620 19 1 -0.004919227 0.001333872 -0.005152941 ------------------------------------------------------------------- Cartesian Forces: Max 0.027983919 RMS 0.007030743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.034037912 RMS 0.010575516 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.01317 0.01589 0.01730 0.01926 Eigenvalues --- 0.01960 0.02021 0.02077 0.02101 0.02140 Eigenvalues --- 0.02219 0.02801 0.03806 0.05514 0.06068 Eigenvalues --- 0.08460 0.11497 0.12975 0.15989 0.15998 Eigenvalues --- 0.15998 0.15999 0.16011 0.16074 0.20941 Eigenvalues --- 0.22000 0.22502 0.23631 0.24362 0.24648 Eigenvalues --- 0.32075 0.34420 0.34675 0.34803 0.34884 Eigenvalues --- 0.34947 0.34954 0.35025 0.35069 0.36937 Eigenvalues --- 0.37587 0.39607 0.41346 0.42018 0.45277 Eigenvalues --- 0.47316 0.48713 0.65033 0.82611 1.01636 Eigenvalues --- 4.96753 RFO step: Lambda=-1.37520740D-02 EMin= 3.86617153D-03 Quartic linear search produced a step of -0.00051. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.04722248 RMS(Int)= 0.00131163 Iteration 2 RMS(Cart)= 0.00207499 RMS(Int)= 0.00026698 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00026695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61646 0.00521 0.00000 0.00709 0.00706 2.62352 R2 2.66214 0.00123 0.00000 -0.00353 -0.00357 2.65857 R3 2.05973 -0.00011 0.00000 -0.00022 -0.00022 2.05952 R4 2.67439 -0.00510 0.00000 -0.00915 -0.00915 2.66524 R5 2.05795 -0.00009 0.00000 0.00003 0.00003 2.05797 R6 2.66796 -0.01737 0.00000 -0.01262 -0.01258 2.65538 R7 2.78954 -0.00293 0.00000 0.01255 0.01255 2.80208 R8 2.66180 -0.00110 0.00000 -0.00828 -0.00825 2.65355 R9 2.79580 0.00249 -0.00001 0.01480 0.01479 2.81060 R10 2.61660 0.00610 0.00000 0.00626 0.00625 2.62285 R11 2.05841 0.00056 0.00000 0.00051 0.00051 2.05892 R12 2.05595 0.00025 0.00000 0.00031 0.00031 2.05626 R13 2.08188 -0.00146 0.00000 0.00673 0.00673 2.08861 R14 2.07331 -0.00252 0.00000 0.00414 0.00414 2.07744 R15 2.06597 0.00618 0.00000 0.00675 0.00675 2.07271 R16 2.73773 0.01260 0.00001 -0.06864 -0.06864 2.66910 R17 2.07406 0.00714 0.00000 0.00849 0.00848 2.08254 R18 2.73653 0.00009 0.00000 0.00451 0.00451 2.74104 R19 3.02576 0.02984 -0.00001 0.02954 0.02953 3.05530 A1 2.09909 -0.00054 0.00000 0.00039 0.00035 2.09944 A2 2.10350 -0.00025 0.00000 -0.00182 -0.00180 2.10170 A3 2.08050 0.00074 0.00000 0.00144 0.00146 2.08195 A4 2.10039 -0.00471 0.00000 -0.00482 -0.00482 2.09557 A5 2.10533 0.00179 0.00000 0.00151 0.00150 2.10683 A6 2.07743 0.00290 0.00000 0.00337 0.00336 2.08079 A7 2.08200 0.00672 0.00000 0.00348 0.00352 2.08552 A8 2.11882 0.01575 0.00000 0.02443 0.02436 2.14318 A9 2.06974 -0.02359 0.00001 -0.02531 -0.02542 2.04432 A10 2.08581 0.00392 0.00000 0.00769 0.00758 2.09339 A11 2.07451 -0.02706 0.00000 -0.01132 -0.01163 2.06288 A12 2.11078 0.02271 0.00000 0.00933 0.00907 2.11985 A13 2.10523 -0.00493 0.00000 -0.00687 -0.00681 2.09842 A14 2.07523 0.00329 0.00000 0.00489 0.00486 2.08009 A15 2.10263 0.00161 0.00000 0.00197 0.00193 2.10456 A16 2.09364 -0.00057 0.00000 0.00023 0.00022 2.09386 A17 2.08293 0.00074 0.00000 0.00174 0.00174 2.08467 A18 2.10654 -0.00018 0.00000 -0.00199 -0.00198 2.10456 A19 1.97545 0.00357 0.00001 -0.01195 -0.01196 1.96349 A20 1.98481 0.00634 0.00000 0.00256 0.00254 1.98735 A21 1.86913 -0.00110 0.00001 -0.00591 -0.00595 1.86318 A22 2.04570 -0.00558 0.00001 -0.01839 -0.01913 2.02657 A23 1.89199 -0.02275 -0.00002 0.02402 0.02409 1.91607 A24 2.02505 0.00329 0.00001 -0.02331 -0.02460 2.00045 A25 1.76096 0.02852 0.00000 0.00442 0.00465 1.76561 A26 1.95775 -0.00178 0.00000 -0.01667 -0.01794 1.93981 A27 1.73021 0.00147 -0.00001 0.05295 0.05304 1.78325 A28 2.12885 -0.00899 0.00001 -0.04477 -0.04476 2.08409 A29 2.16883 -0.03404 -0.00003 0.01846 0.01844 2.18726 D1 -0.00397 -0.00289 0.00000 -0.00510 -0.00502 -0.00899 D2 3.12822 -0.00518 0.00000 0.00388 0.00395 3.13216 D3 -3.13054 0.00018 0.00000 -0.00549 -0.00545 -3.13599 D4 0.00165 -0.00211 0.00000 0.00349 0.00351 0.00516 D5 -0.00185 0.00187 0.00000 -0.00130 -0.00129 -0.00313 D6 -3.13033 0.00244 0.00000 0.00068 0.00063 -3.12970 D7 3.12492 -0.00117 0.00000 -0.00094 -0.00088 3.12403 D8 -0.00357 -0.00060 0.00000 0.00104 0.00104 -0.00253 D9 -0.00415 -0.00057 0.00000 0.01116 0.01108 0.00692 D10 2.96496 -0.01052 0.00000 0.02624 0.02640 2.99136 D11 -3.13649 0.00169 0.00000 0.00233 0.00225 -3.13423 D12 -0.16737 -0.00826 0.00000 0.01741 0.01758 -0.14980 D13 0.01789 0.00505 0.00000 -0.01070 -0.01076 0.00713 D14 2.99471 0.00426 0.00000 0.02870 0.02846 3.02318 D15 -2.95609 0.01092 0.00000 -0.03022 -0.03000 -2.98609 D16 0.02074 0.01013 0.00000 0.00919 0.00922 0.02996 D17 2.28623 0.00384 0.00004 -0.08596 -0.08587 2.20036 D18 0.14802 -0.00251 0.00002 -0.07053 -0.07049 0.07753 D19 -1.02666 -0.00316 0.00004 -0.06826 -0.06825 -1.09491 D20 3.11831 -0.00951 0.00002 -0.05283 -0.05287 3.06544 D21 -0.02394 -0.00603 0.00000 0.00457 0.00466 -0.01928 D22 3.13263 -0.00369 0.00000 0.00594 0.00603 3.13866 D23 -2.99726 -0.00037 0.00001 -0.03368 -0.03388 -3.03114 D24 0.15931 0.00196 0.00000 -0.03231 -0.03251 0.12680 D25 -2.90525 0.00978 0.00000 -0.01499 -0.01443 -2.91969 D26 -0.92833 0.02667 -0.00001 -0.00324 -0.00312 -0.93145 D27 0.99859 0.01559 -0.00003 0.06516 0.06463 1.06323 D28 0.06913 0.00706 -0.00001 0.02480 0.02523 0.09436 D29 2.04606 0.02394 -0.00002 0.03655 0.03654 2.08260 D30 -2.31020 0.01286 -0.00003 0.10496 0.10430 -2.20590 D31 0.01590 0.00255 0.00000 0.00146 0.00138 0.01729 D32 -3.13898 0.00198 0.00000 -0.00051 -0.00053 -3.13951 D33 -3.14090 0.00020 0.00000 0.00010 0.00001 -3.14089 D34 -0.01260 -0.00038 0.00000 -0.00188 -0.00190 -0.01450 D35 0.62856 0.01134 0.00003 0.06879 0.06935 0.69791 D36 2.78746 0.00970 0.00003 0.06092 0.06092 2.84838 D37 -1.49128 0.01584 0.00003 0.05973 0.05926 -1.43202 D38 -1.76352 0.01438 0.00001 0.07070 0.07070 -1.69281 Item Value Threshold Converged? Maximum Force 0.034038 0.000450 NO RMS Force 0.010576 0.000300 NO Maximum Displacement 0.190236 0.001800 NO RMS Displacement 0.047921 0.001200 NO Predicted change in Energy=-6.149054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629586 -1.135621 -0.160941 2 6 0 1.470816 -1.407149 0.553850 3 6 0 0.513943 -0.391879 0.760750 4 6 0 0.739913 0.889957 0.231295 5 6 0 1.907636 1.148513 -0.504467 6 6 0 2.851473 0.148246 -0.691687 7 1 0 -1.032925 -0.011662 2.222665 8 1 0 3.370367 -1.917206 -0.328691 9 1 0 1.287960 -2.400833 0.960231 10 6 0 -0.821568 -0.654742 1.348970 11 6 0 -0.352099 1.894607 0.332580 12 1 0 2.068950 2.146125 -0.911686 13 1 0 3.759262 0.342860 -1.259190 14 1 0 -0.231008 2.801872 -0.271779 15 8 0 -1.788307 -1.137761 -1.051772 16 16 0 -2.059375 -0.157782 -0.017311 17 8 0 -1.543094 1.362342 -0.208869 18 1 0 -0.655111 2.140957 1.363102 19 1 0 -0.966053 -1.693715 1.677901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388309 0.000000 3 C 2.424584 1.410385 0.000000 4 C 2.797799 2.432068 1.405165 0.000000 5 C 2.420019 2.800403 2.432275 1.404199 0.000000 6 C 1.406854 2.424217 2.804524 2.420892 1.387954 7 H 4.512078 3.316783 2.162074 2.814503 4.174944 8 H 1.089849 2.155767 3.416527 3.887549 3.401340 9 H 2.158181 1.089032 2.162126 3.414821 3.889370 10 C 3.797570 2.540346 1.482798 2.464450 3.759722 11 C 4.279753 3.778038 2.482212 1.487303 2.522639 12 H 3.412886 3.889899 3.414170 2.156549 1.089532 13 H 2.160607 3.403913 3.892568 3.411353 2.155737 14 H 4.868176 4.614512 3.438184 2.202541 2.713215 15 O 4.506813 3.643141 3.023563 3.485657 4.380251 16 S 4.791988 3.788059 2.698545 2.999263 4.204867 17 O 4.863474 4.163589 2.872083 2.372555 3.469963 18 H 4.883431 4.214678 2.853905 2.189082 3.322714 19 H 4.076939 2.698878 2.174013 3.417361 4.593374 6 7 8 9 10 6 C 0.000000 7 H 4.858762 0.000000 8 H 2.160349 5.434105 0.000000 9 H 3.416315 3.562076 2.496324 0.000000 10 C 4.277885 1.105245 4.688356 2.765874 0.000000 11 C 3.789693 2.769441 5.368794 4.640532 2.784354 12 H 2.156911 4.909362 4.306301 4.978840 4.616331 13 H 1.088124 5.934143 2.474867 4.308249 5.364858 14 H 4.088979 3.844645 5.936568 5.558169 3.863129 15 O 4.828151 3.544100 5.267096 3.886763 2.632766 16 S 4.966373 2.468288 5.716172 4.146265 1.909414 17 O 4.584689 2.839105 5.908629 4.852129 2.648791 18 H 4.526498 2.348481 5.961151 4.956378 2.800686 19 H 4.856056 1.769334 4.783399 2.468936 1.099335 11 12 13 14 15 11 C 0.000000 12 H 2.733667 0.000000 13 H 4.673857 2.495933 0.000000 14 H 1.096833 2.475740 4.789987 0.000000 15 O 3.629653 5.067738 5.745501 4.307467 0.000000 16 S 2.692493 4.811545 5.970715 3.488156 1.450498 17 O 1.412425 3.762331 5.500682 1.948787 2.649742 18 H 1.102034 3.548970 5.440243 1.813700 4.226789 19 H 3.881093 5.537290 5.924757 4.954982 2.904532 16 17 18 19 16 S 0.000000 17 O 1.616793 0.000000 18 H 3.026831 1.966176 0.000000 19 H 2.535387 3.637632 3.860116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.694099 -0.975093 -0.193229 2 6 0 1.523252 -1.402267 0.418360 3 6 0 0.488626 -0.481530 0.684777 4 6 0 0.650244 0.865540 0.319032 5 6 0 1.831956 1.282901 -0.314326 6 6 0 2.851571 0.373882 -0.560258 7 1 0 -1.151434 -0.375605 2.089608 8 1 0 3.495140 -1.682640 -0.406491 9 1 0 1.390510 -2.446532 0.697427 10 6 0 -0.852661 -0.896472 1.161707 11 6 0 -0.513060 1.779581 0.471752 12 1 0 1.943001 2.329785 -0.595009 13 1 0 3.770460 0.691481 -1.048918 14 1 0 -0.426021 2.757595 -0.017079 15 8 0 -1.663359 -1.153908 -1.329869 16 16 0 -2.053145 -0.321927 -0.207451 17 8 0 -1.635663 1.239980 -0.194233 18 1 0 -0.883142 1.882973 1.504626 19 1 0 -0.940175 -1.974047 1.360982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8786162 0.8371152 0.6968188 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7325779569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004455 -0.000339 0.002682 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680836441505E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9980 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 0.002842788 0.002094168 -0.001624836 2 6 -0.004035946 0.000794322 0.005880569 3 6 -0.004148279 -0.005148938 -0.004150799 4 6 0.007802768 -0.000298381 -0.003646034 5 6 -0.000018821 0.005182815 0.003665369 6 6 0.002512459 -0.004179679 0.000204343 7 1 0.000398043 -0.002350069 -0.000696977 8 1 -0.000433704 -0.000180851 0.000381905 9 1 0.000252595 -0.000162992 -0.000988334 10 6 -0.004688297 0.005674461 -0.000433637 11 6 0.005779916 0.004419419 0.005996061 12 1 0.000415695 -0.000427180 -0.001233838 13 1 -0.000085377 0.000417014 -0.000138900 14 1 0.006817307 0.006431687 -0.001005484 15 8 -0.001199723 0.000046980 -0.006924787 16 16 0.004944030 -0.025559618 0.017855692 17 8 -0.023784132 0.006359855 -0.017010187 18 1 0.008272780 0.005804252 0.007249999 19 1 -0.001644102 0.001082736 -0.003380124 ------------------------------------------------------------------- Cartesian Forces: Max 0.025559618 RMS 0.006778659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037040840 RMS 0.008849786 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -4.17D-03 DEPred=-6.15D-03 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.1213D-01 8.2120D-01 Trust test= 6.78D-01 RLast= 2.74D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.01386 0.01590 0.01716 0.01923 Eigenvalues --- 0.01960 0.02053 0.02075 0.02101 0.02158 Eigenvalues --- 0.02219 0.02987 0.04898 0.05540 0.07651 Eigenvalues --- 0.10467 0.11465 0.14081 0.15970 0.15997 Eigenvalues --- 0.15998 0.16000 0.16059 0.16400 0.21640 Eigenvalues --- 0.21999 0.22384 0.22971 0.23737 0.25204 Eigenvalues --- 0.33595 0.33864 0.34538 0.34670 0.34804 Eigenvalues --- 0.34892 0.34954 0.35063 0.35223 0.35705 Eigenvalues --- 0.37408 0.39633 0.41137 0.42050 0.47286 Eigenvalues --- 0.48152 0.51263 0.58374 0.72345 1.01822 Eigenvalues --- 4.41305 RFO step: Lambda=-2.11794604D-02 EMin= 4.00577112D-03 Quartic linear search produced a step of 0.00515. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.06083923 RMS(Int)= 0.00348205 Iteration 2 RMS(Cart)= 0.00390249 RMS(Int)= 0.00079413 Iteration 3 RMS(Cart)= 0.00002638 RMS(Int)= 0.00079397 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00458 0.00004 0.00902 0.00894 2.63247 R2 2.65857 0.00185 -0.00002 0.00226 0.00212 2.66069 R3 2.05952 -0.00022 0.00000 -0.00056 -0.00056 2.05896 R4 2.66524 -0.00358 -0.00005 -0.00902 -0.00905 2.65619 R5 2.05797 -0.00026 0.00000 -0.00063 -0.00063 2.05734 R6 2.65538 -0.00354 -0.00006 -0.01097 -0.01091 2.64447 R7 2.80208 0.00277 0.00006 -0.00626 -0.00619 2.79589 R8 2.65355 -0.00034 -0.00004 0.00158 0.00164 2.65519 R9 2.81060 -0.00188 0.00008 0.01688 0.01696 2.82755 R10 2.62285 0.00466 0.00003 0.01055 0.01057 2.63342 R11 2.05892 0.00013 0.00000 0.00104 0.00104 2.05996 R12 2.05626 0.00008 0.00000 0.00051 0.00051 2.05676 R13 2.08861 -0.00199 0.00003 -0.00478 -0.00475 2.08386 R14 2.07744 -0.00182 0.00002 -0.00287 -0.00285 2.07459 R15 2.07271 0.00663 0.00003 0.01952 0.01956 2.09227 R16 2.66910 0.02645 -0.00035 0.14619 0.14584 2.81493 R17 2.08254 0.00580 0.00004 0.02015 0.02020 2.10274 R18 2.74104 0.00468 0.00002 0.00164 0.00166 2.74270 R19 3.05530 0.02409 0.00015 0.03658 0.03673 3.09202 A1 2.09944 0.00148 0.00000 0.00441 0.00432 2.10376 A2 2.10170 -0.00132 -0.00001 -0.00559 -0.00555 2.09615 A3 2.08195 -0.00018 0.00001 0.00116 0.00122 2.08317 A4 2.09557 -0.00286 -0.00002 -0.00834 -0.00831 2.08726 A5 2.10683 0.00077 0.00001 0.00118 0.00116 2.10799 A6 2.08079 0.00209 0.00002 0.00716 0.00715 2.08794 A7 2.08552 0.00114 0.00002 0.00472 0.00485 2.09037 A8 2.14318 0.00852 0.00013 0.02827 0.02808 2.17126 A9 2.04432 -0.00995 -0.00013 -0.02822 -0.02873 2.01560 A10 2.09339 0.00562 0.00004 0.01253 0.01228 2.10567 A11 2.06288 -0.02772 -0.00006 -0.03379 -0.03480 2.02809 A12 2.11985 0.02193 0.00005 0.02887 0.02808 2.14793 A13 2.09842 -0.00553 -0.00004 -0.01472 -0.01453 2.08388 A14 2.08009 0.00376 0.00003 0.01301 0.01292 2.09301 A15 2.10456 0.00177 0.00001 0.00160 0.00147 2.10604 A16 2.09386 0.00012 0.00000 0.00137 0.00137 2.09523 A17 2.08467 0.00038 0.00001 0.00220 0.00221 2.08688 A18 2.10456 -0.00050 -0.00001 -0.00351 -0.00352 2.10104 A19 1.96349 0.00119 -0.00006 0.01097 0.01086 1.97434 A20 1.98735 0.00151 0.00001 0.01313 0.01309 2.00044 A21 1.86318 -0.00008 -0.00003 -0.00965 -0.00977 1.85341 A22 2.02657 0.00506 -0.00010 -0.03996 -0.04215 1.98442 A23 1.91607 -0.02879 0.00012 0.01297 0.01353 1.92960 A24 2.00045 -0.00363 -0.00013 -0.04031 -0.04289 1.95756 A25 1.76561 0.02201 0.00002 0.05340 0.05359 1.81920 A26 1.93981 -0.00232 -0.00009 -0.03270 -0.03766 1.90215 A27 1.78325 0.00990 0.00027 0.07848 0.07888 1.86213 A28 2.08409 -0.00875 -0.00023 -0.03225 -0.03249 2.05160 A29 2.18726 -0.03704 0.00010 -0.02021 -0.02012 2.16714 D1 -0.00899 -0.00129 -0.00003 -0.00317 -0.00295 -0.01194 D2 3.13216 -0.00226 0.00002 -0.00082 -0.00066 3.13150 D3 -3.13599 0.00007 -0.00003 -0.00179 -0.00171 -3.13770 D4 0.00516 -0.00090 0.00002 0.00055 0.00057 0.00573 D5 -0.00313 0.00079 -0.00001 0.00500 0.00504 0.00190 D6 -3.12970 0.00123 0.00000 0.00058 0.00040 -3.12930 D7 3.12403 -0.00056 0.00000 0.00358 0.00375 3.12779 D8 -0.00253 -0.00013 0.00001 -0.00083 -0.00089 -0.00342 D9 0.00692 -0.00029 0.00006 -0.00147 -0.00166 0.00526 D10 2.99136 -0.00346 0.00014 0.03259 0.03294 3.02430 D11 -3.13423 0.00067 0.00001 -0.00378 -0.00392 -3.13815 D12 -0.14980 -0.00251 0.00009 0.03029 0.03068 -0.11911 D13 0.00713 0.00240 -0.00006 0.00438 0.00433 0.01145 D14 3.02318 0.00241 0.00015 0.07380 0.07284 3.09601 D15 -2.98609 0.00381 -0.00015 -0.03264 -0.03208 -3.01817 D16 0.02996 0.00382 0.00005 0.03678 0.03643 0.06639 D17 2.20036 -0.00017 -0.00044 -0.07423 -0.07454 2.12582 D18 0.07753 -0.00213 -0.00036 -0.07984 -0.08014 -0.00261 D19 -1.09491 -0.00239 -0.00035 -0.03827 -0.03869 -1.13360 D20 3.06544 -0.00435 -0.00027 -0.04389 -0.04429 3.02115 D21 -0.01928 -0.00287 0.00002 -0.00246 -0.00213 -0.02142 D22 3.13866 -0.00226 0.00003 0.00528 0.00573 -3.13880 D23 -3.03114 0.00081 -0.00017 -0.06955 -0.07080 -3.10194 D24 0.12680 0.00142 -0.00017 -0.06182 -0.06294 0.06386 D25 -2.91969 0.00400 -0.00007 -0.03937 -0.03756 -2.95725 D26 -0.93145 0.01501 -0.00002 0.01307 0.01331 -0.91814 D27 1.06323 0.00609 0.00033 0.09583 0.09463 1.15786 D28 0.09436 0.00270 0.00013 0.02982 0.03143 0.12579 D29 2.08260 0.01372 0.00019 0.08226 0.08230 2.16490 D30 -2.20590 0.00480 0.00054 0.16503 0.16362 -2.04229 D31 0.01729 0.00123 0.00001 -0.00231 -0.00261 0.01468 D32 -3.13951 0.00080 0.00000 0.00221 0.00212 -3.13739 D33 -3.14089 0.00063 0.00000 -0.01004 -0.01042 3.13188 D34 -0.01450 0.00020 -0.00001 -0.00553 -0.00569 -0.02019 D35 0.69791 -0.00963 0.00036 -0.08860 -0.08792 0.60999 D36 2.84838 -0.00501 0.00031 -0.09909 -0.09955 2.74883 D37 -1.43202 0.00287 0.00031 -0.09172 -0.09097 -1.52299 D38 -1.69281 -0.00992 0.00036 0.06725 0.06762 -1.62519 Item Value Threshold Converged? Maximum Force 0.037041 0.000450 NO RMS Force 0.008850 0.000300 NO Maximum Displacement 0.257559 0.001800 NO RMS Displacement 0.061015 0.001200 NO Predicted change in Energy=-1.082936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644688 -1.128766 -0.142375 2 6 0 1.471112 -1.405030 0.555450 3 6 0 0.509028 -0.394122 0.723255 4 6 0 0.735307 0.876940 0.183347 5 6 0 1.909893 1.150053 -0.537745 6 6 0 2.866613 0.148554 -0.691551 7 1 0 -1.014104 0.026319 2.202999 8 1 0 3.394420 -1.907195 -0.280495 9 1 0 1.291294 -2.393983 0.973663 10 6 0 -0.829541 -0.604320 1.317419 11 6 0 -0.366638 1.874158 0.356883 12 1 0 2.075258 2.145129 -0.950974 13 1 0 3.784018 0.343813 -1.243676 14 1 0 -0.228661 2.797830 -0.237799 15 8 0 -1.790933 -1.133110 -1.112924 16 16 0 -2.088813 -0.257663 0.005717 17 8 0 -1.659117 1.315371 -0.129076 18 1 0 -0.518816 2.150050 1.424065 19 1 0 -1.034641 -1.636897 1.628769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.418690 1.405595 0.000000 4 C 2.788313 2.426367 1.399394 0.000000 5 C 2.426779 2.813548 2.436600 1.405068 0.000000 6 C 1.407975 2.432295 2.802567 2.416290 1.393545 7 H 4.496862 3.307487 2.164797 2.804103 4.162237 8 H 1.089554 2.156407 3.409163 3.877814 3.408337 9 H 2.162866 1.088699 2.161964 3.410668 3.902206 10 C 3.804775 2.552398 1.479521 2.434954 3.744858 11 C 4.281928 3.764283 2.458885 1.496277 2.550938 12 H 3.420011 3.903580 3.421099 2.165746 1.090083 13 H 2.163198 3.412454 3.890877 3.408116 2.158866 14 H 4.866560 4.602446 3.414143 2.190073 2.716349 15 O 4.540564 3.674010 3.034383 3.478866 4.386317 16 S 4.815266 3.780439 2.698567 3.048694 4.273952 17 O 4.949417 4.203271 2.889583 2.454201 3.596134 18 H 4.817897 4.165681 2.832033 2.175550 3.278312 19 H 4.114926 2.735795 2.178844 3.397255 4.596864 6 7 8 9 10 6 C 0.000000 7 H 4.842864 0.000000 8 H 2.161864 5.416762 0.000000 9 H 3.423312 3.561459 2.496601 0.000000 10 C 4.273679 1.102733 4.700283 2.796249 0.000000 11 C 3.811934 2.691071 5.371262 4.620194 2.698103 12 H 2.163297 4.897046 4.314054 4.992231 4.598145 13 H 1.088393 5.916278 2.479222 4.315760 5.361258 14 H 4.099424 3.775671 5.938502 5.543720 3.788718 15 O 4.849016 3.597649 5.308487 3.929857 2.666544 16 S 5.020701 2.462457 5.733125 4.114111 1.851080 17 O 4.707449 2.741582 5.995507 4.866238 2.542785 18 H 4.465753 2.315661 5.888989 4.911986 2.773892 19 H 4.877654 1.759673 4.830625 2.532256 1.097826 11 12 13 14 15 11 C 0.000000 12 H 2.783303 0.000000 13 H 4.704434 2.500055 0.000000 14 H 1.107183 2.498536 4.809946 0.000000 15 O 3.637666 5.071540 5.768750 4.319587 0.000000 16 S 2.762945 4.901852 6.034310 3.585458 1.451377 17 O 1.489598 3.912745 5.640388 2.062938 2.642043 18 H 1.112723 3.517109 5.375288 1.807098 4.339785 19 H 3.793604 5.534462 5.949254 4.878574 2.888366 16 17 18 19 16 S 0.000000 17 O 1.636229 0.000000 18 H 3.205259 2.099816 0.000000 19 H 2.376523 3.492260 3.827395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703031 -1.003932 -0.139002 2 6 0 1.510100 -1.396747 0.463640 3 6 0 0.489344 -0.451375 0.663701 4 6 0 0.677622 0.872372 0.250729 5 6 0 1.872953 1.264196 -0.375269 6 6 0 2.887132 0.326672 -0.560894 7 1 0 -1.129683 -0.237941 2.084808 8 1 0 3.498390 -1.730676 -0.301402 9 1 0 1.359958 -2.426701 0.782884 10 6 0 -0.866071 -0.776879 1.159565 11 6 0 -0.482206 1.797040 0.447282 12 1 0 2.008101 2.299114 -0.689851 13 1 0 3.821090 0.613745 -1.040383 14 1 0 -0.361068 2.775981 -0.055566 15 8 0 -1.668840 -1.129180 -1.358749 16 16 0 -2.070484 -0.373015 -0.186831 17 8 0 -1.716441 1.224206 -0.158875 18 1 0 -0.704725 1.968231 1.524004 19 1 0 -1.033510 -1.841794 1.367273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8954434 0.8199682 0.6883482 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 345.8790940430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012348 -0.000269 0.003229 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.694517505729E-01 A.U. after 18 cycles NFock= 17 Conv=0.20D-08 -V/T= 0.9980 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 0.000609821 0.002894829 -0.001497713 2 6 -0.000752635 -0.000056590 0.003260205 3 6 -0.002335275 -0.006268388 -0.001864612 4 6 0.000193663 0.009047895 -0.005060276 5 6 -0.000703257 0.000966723 0.004467261 6 6 -0.000818379 -0.002941609 0.001519983 7 1 -0.000257241 0.000544829 -0.001048986 8 1 -0.000236431 0.000012496 0.000324389 9 1 0.000439994 -0.000021276 -0.000982715 10 6 -0.004294036 -0.017744651 0.004867262 11 6 -0.012079804 -0.004644868 -0.009000031 12 1 -0.000334342 -0.001374247 -0.000819108 13 1 -0.000358146 0.000172081 0.000060797 14 1 -0.003856515 -0.003132926 -0.001059780 15 8 0.001354878 -0.001025977 -0.003012804 16 16 0.002113435 0.000079434 0.006852518 17 8 0.018328177 0.029518153 0.002826366 18 1 -0.002231406 -0.001640664 -0.004497159 19 1 0.005217498 -0.004385243 0.004664402 ------------------------------------------------------------------- Cartesian Forces: Max 0.029518153 RMS 0.006244439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042357076 RMS 0.010399681 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.37D-03 DEPred=-1.08D-02 R= 1.26D-01 Trust test= 1.26D-01 RLast= 3.93D-01 DXMaxT set to 2.12D-01 ITU= 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.01413 0.01582 0.01695 0.01912 Eigenvalues --- 0.01959 0.02044 0.02076 0.02100 0.02157 Eigenvalues --- 0.02218 0.03313 0.04832 0.05477 0.08255 Eigenvalues --- 0.09483 0.11292 0.15926 0.15959 0.15996 Eigenvalues --- 0.15998 0.16003 0.16079 0.19356 0.21757 Eigenvalues --- 0.22000 0.22600 0.23822 0.25048 0.26812 Eigenvalues --- 0.33741 0.33889 0.34535 0.34802 0.34854 Eigenvalues --- 0.34908 0.34955 0.35063 0.35231 0.36350 Eigenvalues --- 0.37742 0.39742 0.40914 0.42307 0.44936 Eigenvalues --- 0.47308 0.49344 0.55775 0.86753 1.00794 Eigenvalues --- 3.13498 RFO step: Lambda=-7.44155212D-03 EMin= 5.46867295D-03 Quartic linear search produced a step of -0.44883. Iteration 1 RMS(Cart)= 0.10793943 RMS(Int)= 0.00362547 Iteration 2 RMS(Cart)= 0.00443232 RMS(Int)= 0.00032285 Iteration 3 RMS(Cart)= 0.00001586 RMS(Int)= 0.00032271 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 -0.00308 -0.00401 0.00900 0.00503 2.63749 R2 2.66069 -0.00792 -0.00095 -0.01294 -0.01385 2.64684 R3 2.05896 -0.00021 0.00025 -0.00089 -0.00064 2.05832 R4 2.65619 0.00128 0.00406 -0.01276 -0.00870 2.64749 R5 2.05734 -0.00043 0.00028 -0.00099 -0.00071 2.05663 R6 2.64447 0.03389 0.00490 0.02283 0.02767 2.67214 R7 2.79589 0.00587 0.00278 0.02023 0.02301 2.81890 R8 2.65519 -0.00059 -0.00074 -0.00811 -0.00889 2.64631 R9 2.82755 0.00918 -0.00761 0.03408 0.02647 2.85402 R10 2.63342 -0.00242 -0.00474 0.00964 0.00490 2.63832 R11 2.05996 -0.00099 -0.00047 -0.00051 -0.00098 2.05898 R12 2.05676 -0.00030 -0.00023 0.00011 -0.00012 2.05664 R13 2.08386 -0.00049 0.00213 0.00346 0.00559 2.08945 R14 2.07459 0.00447 0.00128 0.00815 0.00943 2.08402 R15 2.09227 -0.00253 -0.00878 0.01543 0.00665 2.09893 R16 2.81493 -0.03180 -0.06546 -0.03883 -0.10428 2.71065 R17 2.10274 -0.00441 -0.00907 0.01372 0.00466 2.10740 R18 2.74270 0.00322 -0.00075 0.00952 0.00877 2.75148 R19 3.09202 0.00032 -0.01648 0.05893 0.04244 3.13447 A1 2.10376 0.00058 -0.00194 0.00055 -0.00137 2.10239 A2 2.09615 -0.00059 0.00249 -0.00500 -0.00252 2.09363 A3 2.08317 0.00003 -0.00055 0.00435 0.00379 2.08696 A4 2.08726 0.00677 0.00373 0.00379 0.00745 2.09471 A5 2.10799 -0.00415 -0.00052 -0.00746 -0.00800 2.09999 A6 2.08794 -0.00262 -0.00321 0.00369 0.00046 2.08839 A7 2.09037 -0.00680 -0.00218 -0.00391 -0.00615 2.08422 A8 2.17126 -0.03196 -0.01260 -0.02352 -0.03598 2.13528 A9 2.01560 0.03903 0.01289 0.02991 0.04296 2.05856 A10 2.10567 -0.01058 -0.00551 -0.00210 -0.00761 2.09805 A11 2.02809 0.04236 0.01562 0.02971 0.04557 2.07366 A12 2.14793 -0.03162 -0.01261 -0.02432 -0.03673 2.11120 A13 2.08388 0.00840 0.00652 0.00109 0.00753 2.09141 A14 2.09301 -0.00374 -0.00580 0.00601 0.00024 2.09325 A15 2.10604 -0.00465 -0.00066 -0.00704 -0.00765 2.09838 A16 2.09523 0.00165 -0.00061 0.00046 -0.00015 2.09507 A17 2.08688 -0.00055 -0.00099 0.00408 0.00309 2.08997 A18 2.10104 -0.00109 0.00158 -0.00450 -0.00292 2.09812 A19 1.97434 0.00053 -0.00487 -0.00521 -0.01023 1.96411 A20 2.00044 -0.00864 -0.00588 -0.01606 -0.02208 1.97836 A21 1.85341 0.00118 0.00438 -0.00409 0.00003 1.85344 A22 1.98442 -0.00354 0.01892 -0.03050 -0.01138 1.97304 A23 1.92960 0.02116 -0.00607 0.05232 0.04609 1.97570 A24 1.95756 -0.00159 0.01925 -0.06108 -0.04167 1.91590 A25 1.81920 -0.01201 -0.02405 0.02045 -0.00359 1.81560 A26 1.90215 0.00199 0.01690 -0.03572 -0.01756 1.88459 A27 1.86213 -0.00691 -0.03540 0.06687 0.03182 1.89395 A28 2.05160 -0.00342 0.01458 -0.07388 -0.05930 1.99230 A29 2.16714 -0.01535 0.00903 -0.03701 -0.02798 2.13917 D1 -0.01194 0.00143 0.00132 0.00033 0.00147 -0.01047 D2 3.13150 0.00113 0.00030 -0.01567 -0.01540 3.11609 D3 -3.13770 0.00059 0.00077 0.00686 0.00754 -3.13017 D4 0.00573 0.00029 -0.00026 -0.00914 -0.00933 -0.00360 D5 0.00190 0.00019 -0.00226 0.01221 0.00994 0.01184 D6 -3.12930 -0.00064 -0.00018 0.00724 0.00727 -3.12203 D7 3.12779 0.00102 -0.00168 0.00564 0.00383 3.13162 D8 -0.00342 0.00019 0.00040 0.00068 0.00116 -0.00225 D9 0.00526 -0.00178 0.00075 -0.01813 -0.01716 -0.01190 D10 3.02430 0.00381 -0.01478 0.00939 -0.00547 3.01883 D11 -3.13815 -0.00149 0.00176 -0.00233 -0.00041 -3.13856 D12 -0.11911 0.00410 -0.01377 0.02519 0.01128 -0.10783 D13 0.01145 0.00039 -0.00194 0.02369 0.02167 0.03313 D14 3.09601 0.00236 -0.03269 0.08542 0.05390 -3.13327 D15 -3.01817 -0.00016 0.01440 0.00198 0.01571 -3.00245 D16 0.06639 0.00182 -0.01635 0.06371 0.04794 0.11433 D17 2.12582 -0.00073 0.03346 -0.06035 -0.02685 2.09897 D18 -0.00261 0.00407 0.03597 -0.03793 -0.00212 -0.00473 D19 -1.13360 0.00198 0.01737 -0.03585 -0.01833 -1.15193 D20 3.02115 0.00678 0.01988 -0.01344 0.00640 3.02755 D21 -0.02142 0.00118 0.00096 -0.01115 -0.01049 -0.03190 D22 -3.13880 0.00072 -0.00257 -0.01378 -0.01677 3.12762 D23 -3.10194 -0.00347 0.03178 -0.07912 -0.04620 3.13504 D24 0.06386 -0.00393 0.02825 -0.08174 -0.05249 0.01137 D25 -2.95725 -0.00241 0.01686 0.02328 0.03965 -2.91760 D26 -0.91814 -0.00548 -0.00597 0.06526 0.05937 -0.85876 D27 1.15786 -0.00101 -0.04247 0.14494 0.10244 1.26030 D28 0.12579 0.00045 -0.01411 0.08751 0.07320 0.19899 D29 2.16490 -0.00261 -0.03694 0.12949 0.09293 2.25783 D30 -2.04229 0.00186 -0.07344 0.20917 0.13600 -1.90629 D31 0.01468 -0.00136 0.00117 -0.00674 -0.00525 0.00943 D32 -3.13739 -0.00051 -0.00095 -0.00169 -0.00253 -3.13992 D33 3.13188 -0.00088 0.00468 -0.00391 0.00116 3.13304 D34 -0.02019 -0.00004 0.00255 0.00114 0.00388 -0.01631 D35 0.60999 0.00277 0.03946 -0.06319 -0.02343 0.58656 D36 2.74883 0.00268 0.04468 -0.05902 -0.01380 2.73503 D37 -1.52299 -0.00342 0.04083 -0.06181 -0.02182 -1.54481 D38 -1.62519 0.00052 -0.03035 -0.05260 -0.08295 -1.70814 Item Value Threshold Converged? Maximum Force 0.042357 0.000450 NO RMS Force 0.010400 0.000300 NO Maximum Displacement 0.421231 0.001800 NO RMS Displacement 0.109085 0.001200 NO Predicted change in Energy=-6.902007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.690123 -1.106388 -0.094502 2 6 0 1.501987 -1.405844 0.573811 3 6 0 0.501185 -0.432877 0.694235 4 6 0 0.713546 0.853392 0.146595 5 6 0 1.897729 1.138259 -0.544482 6 6 0 2.887177 0.160010 -0.659496 7 1 0 -1.075157 -0.133621 2.156269 8 1 0 3.463146 -1.866886 -0.196818 9 1 0 1.341515 -2.397978 0.991379 10 6 0 -0.844932 -0.738399 1.259725 11 6 0 -0.370016 1.895112 0.293789 12 1 0 2.051072 2.126950 -0.975911 13 1 0 3.810554 0.375157 -1.193864 14 1 0 -0.210118 2.783320 -0.353653 15 8 0 -2.013840 -0.998728 -1.028883 16 16 0 -2.145446 -0.153568 0.149410 17 8 0 -1.668282 1.417522 -0.085621 18 1 0 -0.416415 2.244291 1.351883 19 1 0 -0.963463 -1.792595 1.561087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395701 0.000000 3 C 2.422224 1.400990 0.000000 4 C 2.793873 2.430700 1.414036 0.000000 5 C 2.422563 2.807072 2.439923 1.400366 0.000000 6 C 1.400648 2.427282 2.806610 2.419759 1.396140 7 H 4.493281 3.280914 2.170703 2.865736 4.213049 8 H 1.089215 2.156982 3.409335 3.883059 3.406215 9 H 2.160113 1.088322 2.157793 3.417516 3.895282 10 C 3.803415 2.534560 1.491695 2.490324 3.781428 11 C 4.303978 3.805144 2.517714 1.510282 2.533415 12 H 3.411707 3.896636 3.426989 2.161237 1.089567 13 H 2.158457 3.409709 3.894837 3.408371 2.159380 14 H 4.858846 4.619588 3.456580 2.197276 2.680608 15 O 4.797074 3.885281 3.100754 3.500104 4.483495 16 S 4.934581 3.879701 2.716524 3.031140 4.300879 17 O 5.036457 4.296144 2.956136 2.458713 3.606241 18 H 4.792667 4.196326 2.905464 2.159660 3.189791 19 H 4.069465 2.683791 2.178407 3.437208 4.605404 6 7 8 9 10 6 C 0.000000 7 H 4.869789 0.000000 8 H 2.157341 5.397909 0.000000 9 H 3.414347 3.510639 2.489014 0.000000 10 C 4.291758 1.105691 4.685567 2.758036 0.000000 11 C 3.811645 2.842853 5.393186 4.674034 2.844988 12 H 2.160566 4.969310 4.307165 4.984845 4.647056 13 H 1.088329 5.945789 2.478215 4.308331 5.379001 14 H 4.070446 3.944179 5.928059 5.573377 3.925364 15 O 5.049662 3.431433 5.607441 4.159058 2.582991 16 S 5.106854 2.274511 5.874660 4.231452 1.807252 17 O 4.760554 2.789966 6.093542 4.977634 2.671301 18 H 4.393586 2.595273 5.860994 4.977042 3.014723 19 H 4.855006 1.766045 4.763467 2.450301 1.102814 11 12 13 14 15 11 C 0.000000 12 H 2.743639 0.000000 13 H 4.690473 2.492400 0.000000 14 H 1.110704 2.435365 4.761408 0.000000 15 O 3.581331 5.127979 5.986513 4.244200 0.000000 16 S 2.714791 4.906921 6.128447 3.553010 1.456019 17 O 1.434413 3.889666 5.686156 2.015810 2.616757 18 H 1.115187 3.394243 5.276529 1.800546 4.328624 19 H 3.944288 5.557572 5.922849 5.017246 2.905419 16 17 18 19 16 S 0.000000 17 O 1.658688 0.000000 18 H 3.191428 2.077772 0.000000 19 H 2.465020 3.676039 4.079151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790719 -0.951381 -0.169384 2 6 0 1.589995 -1.424385 0.362135 3 6 0 0.519193 -0.544423 0.566637 4 6 0 0.673072 0.823622 0.243725 5 6 0 1.872161 1.285692 -0.312783 6 6 0 2.931712 0.398984 -0.513548 7 1 0 -1.154664 -0.578612 1.948298 8 1 0 3.618959 -1.638408 -0.337917 9 1 0 1.474893 -2.478617 0.606659 10 6 0 -0.832611 -1.016141 0.985281 11 6 0 -0.486427 1.762107 0.479861 12 1 0 1.981188 2.338348 -0.571984 13 1 0 3.866937 0.751683 -0.944150 14 1 0 -0.351646 2.751014 -0.007539 15 8 0 -1.848659 -0.972363 -1.389076 16 16 0 -2.105112 -0.337663 -0.104016 17 8 0 -1.724937 1.276165 -0.056323 18 1 0 -0.616940 1.932629 1.574178 19 1 0 -0.895043 -2.110285 1.108365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9449524 0.7957464 0.6614585 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6412671699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999284 -0.037018 -0.007799 -0.000974 Ang= -4.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.718763349769E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9979 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 0.000826188 0.000836900 -0.001030942 2 6 -0.001319509 -0.000805275 0.001688504 3 6 -0.007191314 0.002435963 -0.005493340 4 6 -0.006130823 0.001239516 -0.000341197 5 6 -0.000722682 0.000799360 0.003923885 6 6 0.000499866 -0.001290591 0.000579491 7 1 0.007896987 -0.001848897 0.009876535 8 1 0.000030896 -0.000230908 0.000511646 9 1 0.000540052 -0.000376855 -0.000341966 10 6 0.010224332 0.008290401 0.016119640 11 6 0.009598218 -0.001607414 -0.000150640 12 1 -0.000046288 -0.000679479 -0.000764427 13 1 -0.000141639 0.000327458 -0.000120768 14 1 -0.001407933 -0.002188523 -0.000677471 15 8 -0.003295742 0.000836292 -0.006670610 16 16 -0.010571476 -0.013250331 -0.013922296 17 8 0.005223035 0.009233600 0.003798261 18 1 -0.003495146 -0.001608199 -0.003083616 19 1 -0.000517024 -0.000113018 -0.003900690 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119640 RMS 0.005228141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063434667 RMS 0.011526354 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 10 DE= -2.42D-03 DEPred=-6.90D-03 R= 3.51D-01 Trust test= 3.51D-01 RLast= 3.19D-01 DXMaxT set to 2.12D-01 ITU= 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.01242 0.01595 0.01724 0.01953 Eigenvalues --- 0.01967 0.02073 0.02098 0.02127 0.02207 Eigenvalues --- 0.02362 0.03950 0.05164 0.06459 0.08191 Eigenvalues --- 0.10649 0.11390 0.15908 0.15988 0.15996 Eigenvalues --- 0.15998 0.16021 0.16164 0.19525 0.21994 Eigenvalues --- 0.22065 0.22566 0.23688 0.24928 0.25917 Eigenvalues --- 0.33260 0.34427 0.34646 0.34803 0.34884 Eigenvalues --- 0.34952 0.35052 0.35063 0.35301 0.37726 Eigenvalues --- 0.38792 0.39773 0.41319 0.42286 0.46811 Eigenvalues --- 0.47321 0.49976 0.66251 0.98671 1.22125 Eigenvalues --- 3.88062 RFO step: Lambda=-5.01013229D-03 EMin= 5.66585079D-03 Quartic linear search produced a step of -0.38428. Iteration 1 RMS(Cart)= 0.05808080 RMS(Int)= 0.00234565 Iteration 2 RMS(Cart)= 0.00308488 RMS(Int)= 0.00013240 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00013235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63749 -0.00022 -0.00193 0.00084 -0.00108 2.63641 R2 2.64684 -0.00238 0.00532 -0.00741 -0.00211 2.64473 R3 2.05832 0.00014 0.00025 -0.00017 0.00008 2.05839 R4 2.64749 0.00137 0.00334 -0.00176 0.00161 2.64910 R5 2.05663 0.00013 0.00027 -0.00038 -0.00011 2.05652 R6 2.67214 -0.00002 -0.01063 0.01381 0.00320 2.67534 R7 2.81890 -0.00881 -0.00884 -0.00369 -0.01253 2.80637 R8 2.64631 -0.00086 0.00341 -0.00233 0.00108 2.64739 R9 2.85402 -0.00511 -0.01017 0.00476 -0.00541 2.84861 R10 2.63832 -0.00011 -0.00188 0.00204 0.00013 2.63846 R11 2.05898 -0.00032 0.00037 -0.00075 -0.00037 2.05861 R12 2.05664 0.00000 0.00005 -0.00007 -0.00003 2.05662 R13 2.08945 0.00535 -0.00215 0.00256 0.00042 2.08987 R14 2.08402 -0.00090 -0.00362 0.00097 -0.00266 2.08136 R15 2.09893 -0.00156 -0.00256 0.00159 -0.00097 2.09796 R16 2.71065 0.01332 0.04007 -0.02852 0.01156 2.72220 R17 2.10740 -0.00328 -0.00179 -0.00088 -0.00267 2.10473 R18 2.75148 0.00461 -0.00337 0.00182 -0.00155 2.74993 R19 3.13447 0.01283 -0.01631 0.02124 0.00493 3.13940 A1 2.10239 -0.00077 0.00053 -0.00259 -0.00205 2.10034 A2 2.09363 0.00000 0.00097 -0.00109 -0.00013 2.09350 A3 2.08696 0.00084 -0.00146 0.00375 0.00228 2.08924 A4 2.09471 0.00166 -0.00286 0.00444 0.00162 2.09633 A5 2.09999 -0.00144 0.00307 -0.00607 -0.00304 2.09694 A6 2.08839 -0.00016 -0.00017 0.00175 0.00152 2.08992 A7 2.08422 -0.00117 0.00236 0.00051 0.00272 2.08694 A8 2.13528 -0.00512 0.01382 -0.02816 -0.01463 2.12065 A9 2.05856 0.00733 -0.01651 0.03177 0.01501 2.07357 A10 2.09805 -0.00121 0.00293 -0.01072 -0.00769 2.09036 A11 2.07366 0.00807 -0.01751 0.02845 0.01097 2.08462 A12 2.11120 -0.00681 0.01412 -0.01738 -0.00322 2.10799 A13 2.09141 0.00229 -0.00289 0.00858 0.00565 2.09707 A14 2.09325 -0.00073 -0.00009 -0.00092 -0.00104 2.09221 A15 2.09838 -0.00148 0.00294 -0.00739 -0.00448 2.09391 A16 2.09507 -0.00053 0.00006 -0.00003 0.00001 2.09509 A17 2.08997 0.00065 -0.00119 0.00225 0.00106 2.09103 A18 2.09812 -0.00012 0.00112 -0.00225 -0.00113 2.09699 A19 1.96411 -0.01079 0.00393 -0.01265 -0.00867 1.95545 A20 1.97836 -0.00079 0.00849 -0.00800 0.00054 1.97890 A21 1.85344 0.00114 -0.00001 -0.00061 -0.00052 1.85293 A22 1.97304 0.00300 0.00437 -0.01448 -0.00985 1.96319 A23 1.97570 0.02033 -0.01771 0.01345 -0.00426 1.97143 A24 1.91590 -0.00955 0.01601 -0.00428 0.01207 1.92797 A25 1.81560 -0.02476 0.00138 0.00851 0.00986 1.82546 A26 1.88459 0.00250 0.00675 -0.00562 0.00151 1.88610 A27 1.89395 0.00791 -0.01223 0.00273 -0.00962 1.88433 A28 1.99230 -0.00807 0.02279 -0.02603 -0.00324 1.98906 A29 2.13917 0.06343 0.01075 -0.01651 -0.00576 2.13341 D1 -0.01047 0.00206 -0.00056 -0.00307 -0.00363 -0.01410 D2 3.11609 0.00688 0.00592 0.00587 0.01168 3.12778 D3 -3.13017 -0.00173 -0.00290 -0.00665 -0.00952 -3.13968 D4 -0.00360 0.00310 0.00359 0.00229 0.00579 0.00219 D5 0.01184 -0.00327 -0.00382 -0.00025 -0.00406 0.00778 D6 -3.12203 -0.00220 -0.00279 0.00447 0.00165 -3.12039 D7 3.13162 0.00049 -0.00147 0.00326 0.00179 3.13341 D8 -0.00225 0.00156 -0.00045 0.00799 0.00749 0.00524 D9 -0.01190 0.00413 0.00660 0.00732 0.01393 0.00202 D10 3.01883 0.01580 0.00210 0.05378 0.05561 3.07444 D11 -3.13856 -0.00065 0.00016 -0.00149 -0.00129 -3.13985 D12 -0.10783 0.01102 -0.00433 0.04497 0.04040 -0.06744 D13 0.03313 -0.00923 -0.00833 -0.00861 -0.01684 0.01628 D14 -3.13327 -0.00703 -0.02071 0.00706 -0.01382 3.13610 D15 -3.00245 -0.01963 -0.00604 -0.04933 -0.05554 -3.05800 D16 0.11433 -0.01743 -0.01842 -0.03366 -0.05252 0.06181 D17 2.09897 -0.01581 0.01032 -0.13548 -0.12517 1.97381 D18 -0.00473 -0.00868 0.00081 -0.11935 -0.11847 -0.12320 D19 -1.15193 -0.00480 0.00704 -0.09149 -0.08452 -1.23645 D20 3.02755 0.00233 -0.00246 -0.07537 -0.07782 2.94973 D21 -0.03190 0.00801 0.00403 0.00523 0.00924 -0.02266 D22 3.12762 0.00308 0.00644 -0.01193 -0.00544 3.12218 D23 3.13504 0.00555 0.01776 -0.01144 0.00597 3.14101 D24 0.01137 0.00062 0.02017 -0.02860 -0.00871 0.00266 D25 -2.91760 -0.01410 -0.01524 0.04526 0.02985 -2.88775 D26 -0.85876 -0.02971 -0.02282 0.05555 0.03266 -0.82610 D27 1.26030 -0.01255 -0.03937 0.06516 0.02606 1.28636 D28 0.19899 -0.01181 -0.02813 0.06116 0.03284 0.23183 D29 2.25783 -0.02741 -0.03571 0.07145 0.03565 2.29348 D30 -1.90629 -0.01025 -0.05226 0.08106 0.02905 -1.87724 D31 0.00943 -0.00178 0.00202 -0.00069 0.00128 0.01070 D32 -3.13992 -0.00285 0.00097 -0.00541 -0.00444 3.13883 D33 3.13304 0.00317 -0.00045 0.01659 0.01601 -3.13414 D34 -0.01631 0.00210 -0.00149 0.01187 0.01029 -0.00602 D35 0.58656 -0.01630 0.00900 -0.11003 -0.10117 0.48538 D36 2.73503 -0.01756 0.00530 -0.11436 -0.10914 2.62589 D37 -1.54481 -0.02330 0.00838 -0.11547 -0.10685 -1.65167 D38 -1.70814 -0.01284 0.03188 0.09444 0.12632 -1.58182 Item Value Threshold Converged? Maximum Force 0.063435 0.000450 NO RMS Force 0.011526 0.000300 NO Maximum Displacement 0.285465 0.001800 NO RMS Displacement 0.057196 0.001200 NO Predicted change in Energy=-4.371769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.661472 -1.113055 -0.099479 2 6 0 1.470327 -1.406815 0.564796 3 6 0 0.477516 -0.425777 0.695389 4 6 0 0.691204 0.861870 0.147128 5 6 0 1.882343 1.137774 -0.536750 6 6 0 2.867350 0.155242 -0.654212 7 1 0 -0.970371 -0.193381 2.279881 8 1 0 3.430390 -1.877869 -0.200978 9 1 0 1.308306 -2.398044 0.983761 10 6 0 -0.834740 -0.728208 1.321443 11 6 0 -0.381319 1.912356 0.283069 12 1 0 2.040851 2.122432 -0.974987 13 1 0 3.791570 0.368831 -1.187715 14 1 0 -0.216644 2.777213 -0.393267 15 8 0 -1.862778 -0.974121 -1.090639 16 16 0 -2.114403 -0.173361 0.098089 17 8 0 -1.691983 1.425209 -0.063295 18 1 0 -0.422010 2.294304 1.328512 19 1 0 -0.976714 -1.797469 1.544205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395128 0.000000 3 C 2.423599 1.401843 0.000000 4 C 2.800554 2.434833 1.415729 0.000000 5 C 2.421669 2.803229 2.436472 1.400937 0.000000 6 C 1.399533 2.424391 2.805408 2.424269 1.396211 7 H 4.438179 3.220395 2.158935 2.902244 4.224140 8 H 1.089256 2.156420 3.410500 3.889793 3.406361 9 H 2.157699 1.088264 2.159446 3.421668 3.891463 10 C 3.793497 2.519197 1.485067 2.497172 3.783822 11 C 4.307903 3.811149 2.524771 1.507417 2.529080 12 H 3.408821 3.892559 3.424550 2.160950 1.089371 13 H 2.158093 3.407694 3.893641 3.411329 2.158744 14 H 4.848097 4.611924 3.453429 2.187408 2.667226 15 O 4.633631 3.746636 2.994587 3.380200 4.335069 16 S 4.871452 3.819622 2.671802 2.990909 4.253948 17 O 5.039510 4.291277 2.951012 2.457887 3.616985 18 H 4.812183 4.226402 2.934081 2.164897 3.182264 19 H 4.050496 2.664557 2.171822 3.435966 4.595676 6 7 8 9 10 6 C 0.000000 7 H 4.843402 0.000000 8 H 2.157771 5.325304 0.000000 9 H 3.410695 3.425323 2.485443 0.000000 10 C 4.288259 1.105911 4.672346 2.737705 0.000000 11 C 3.810485 2.961143 5.397150 4.682452 2.873394 12 H 2.157739 5.002461 4.304918 4.980765 4.654972 13 H 1.088315 5.917465 2.480275 4.305521 5.376068 14 H 4.056334 4.066725 5.916724 5.568210 3.950981 15 O 4.882626 3.573004 5.442966 4.048020 2.633529 16 S 5.048941 2.463621 5.808573 4.177148 1.855260 17 O 4.769645 2.937862 6.096555 4.971451 2.699920 18 H 4.396210 2.719261 5.881101 5.013080 3.050569 19 H 4.839726 1.764755 4.740748 2.428189 1.101408 11 12 13 14 15 11 C 0.000000 12 H 2.737470 0.000000 13 H 4.686009 2.487044 0.000000 14 H 1.110191 2.421450 4.743125 0.000000 15 O 3.523286 4.984008 5.812451 4.155549 0.000000 16 S 2.718091 4.867062 6.068590 3.542430 1.455200 17 O 1.440528 3.905298 5.696456 2.028157 2.615605 18 H 1.113773 3.376585 5.271916 1.799971 4.314012 19 H 3.963302 5.551365 5.907011 5.025855 2.899209 16 17 18 19 16 S 0.000000 17 O 1.661297 0.000000 18 H 3.235353 2.074918 0.000000 19 H 2.454244 3.671692 4.134831 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766672 -0.928299 -0.167765 2 6 0 1.568367 -1.409463 0.360371 3 6 0 0.493676 -0.535539 0.575913 4 6 0 0.632334 0.835644 0.252005 5 6 0 1.833162 1.302399 -0.298246 6 6 0 2.899482 0.424328 -0.501612 7 1 0 -1.053567 -0.665686 2.075948 8 1 0 3.599430 -1.610019 -0.335839 9 1 0 1.464262 -2.464325 0.606841 10 6 0 -0.822343 -1.027682 1.056863 11 6 0 -0.527604 1.771393 0.478331 12 1 0 1.935367 2.353655 -0.564973 13 1 0 3.831418 0.786473 -0.931467 14 1 0 -0.396410 2.743620 -0.041369 15 8 0 -1.692301 -0.953312 -1.427714 16 16 0 -2.073215 -0.375001 -0.147844 17 8 0 -1.773376 1.254593 -0.027724 18 1 0 -0.656769 1.975611 1.565576 19 1 0 -0.889343 -2.126238 1.099126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9130881 0.8138579 0.6774364 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 345.1786446028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.002608 0.004922 -0.007085 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756368929164E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001020878 0.000232467 -0.001051802 2 6 -0.000195828 0.000042626 0.001944531 3 6 0.000205942 0.003974023 -0.002323222 4 6 -0.003767538 -0.001770057 0.000789619 5 6 -0.001364477 0.000814291 0.002193978 6 6 0.000297156 -0.000676974 0.000002687 7 1 -0.000547947 -0.000224253 -0.001801592 8 1 0.000001426 -0.000189503 0.000250320 9 1 0.000176846 -0.000406018 -0.000487754 10 6 -0.000233224 0.005478226 -0.000491003 11 6 0.006423338 -0.002764349 -0.000489427 12 1 0.000112786 -0.000225428 -0.000332458 13 1 0.000006450 0.000387697 0.000090186 14 1 -0.002530278 -0.001823506 -0.000646708 15 8 -0.000532306 -0.000326732 -0.003553377 16 16 -0.002666690 -0.007056244 0.004842240 17 8 0.006763757 0.007022583 0.004205927 18 1 -0.003217814 -0.002071279 -0.002559618 19 1 0.000047521 -0.000417570 -0.000582528 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056244 RMS 0.002564875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010256843 RMS 0.002806793 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -3.76D-03 DEPred=-4.37D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 3.5676D-01 1.0045D+00 Trust test= 8.60D-01 RLast= 3.35D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01285 0.01593 0.01732 0.01953 Eigenvalues --- 0.01967 0.02071 0.02098 0.02131 0.02211 Eigenvalues --- 0.02709 0.04378 0.05213 0.06329 0.08215 Eigenvalues --- 0.10697 0.11432 0.15687 0.15950 0.15998 Eigenvalues --- 0.15999 0.16000 0.16304 0.18713 0.21996 Eigenvalues --- 0.22090 0.22600 0.24081 0.24970 0.25594 Eigenvalues --- 0.33823 0.34405 0.34468 0.34803 0.34887 Eigenvalues --- 0.34952 0.35063 0.35104 0.35670 0.36261 Eigenvalues --- 0.38321 0.39685 0.41364 0.41574 0.46512 Eigenvalues --- 0.47322 0.49530 0.72445 0.98942 1.23385 Eigenvalues --- 3.87961 RFO step: Lambda=-2.33127897D-03 EMin= 5.69237579D-03 Quartic linear search produced a step of -0.06923. Iteration 1 RMS(Cart)= 0.06605742 RMS(Int)= 0.00322728 Iteration 2 RMS(Cart)= 0.00530205 RMS(Int)= 0.00018423 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00018382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 0.00149 0.00008 0.00146 0.00144 2.63785 R2 2.64473 0.00071 0.00015 -0.00148 -0.00143 2.64330 R3 2.05839 0.00011 -0.00001 0.00032 0.00031 2.05871 R4 2.64910 0.00040 -0.00011 0.00200 0.00190 2.65100 R5 2.05652 0.00016 0.00001 0.00036 0.00036 2.05689 R6 2.67534 -0.01026 -0.00022 -0.01190 -0.01202 2.66332 R7 2.80637 -0.00155 0.00087 -0.00650 -0.00563 2.80074 R8 2.64739 -0.00193 -0.00007 -0.00444 -0.00442 2.64297 R9 2.84861 -0.00775 0.00037 -0.01444 -0.01407 2.83454 R10 2.63846 0.00089 -0.00001 0.00062 0.00059 2.63905 R11 2.05861 -0.00005 0.00003 -0.00047 -0.00044 2.05817 R12 2.05662 0.00004 0.00000 0.00004 0.00004 2.05666 R13 2.08987 -0.00160 -0.00003 -0.00230 -0.00233 2.08754 R14 2.08136 0.00028 0.00018 0.00196 0.00214 2.08350 R15 2.09796 -0.00140 0.00007 -0.00549 -0.00542 2.09254 R16 2.72220 -0.00444 -0.00080 -0.03865 -0.03945 2.68276 R17 2.10473 -0.00300 0.00018 -0.01027 -0.01009 2.09464 R18 2.74993 0.00299 0.00011 0.00198 0.00209 2.75202 R19 3.13940 0.00804 -0.00034 0.01006 0.00972 3.14912 A1 2.10034 -0.00076 0.00014 -0.00273 -0.00267 2.09767 A2 2.09350 0.00013 0.00001 -0.00040 -0.00037 2.09313 A3 2.08924 0.00063 -0.00016 0.00324 0.00311 2.09235 A4 2.09633 -0.00181 -0.00011 -0.00158 -0.00166 2.09466 A5 2.09694 0.00046 0.00021 -0.00245 -0.00227 2.09467 A6 2.08992 0.00135 -0.00011 0.00403 0.00389 2.09381 A7 2.08694 0.00179 -0.00019 0.00370 0.00366 2.09060 A8 2.12065 0.00636 0.00101 0.00238 0.00318 2.12383 A9 2.07357 -0.00818 -0.00104 -0.00427 -0.00553 2.06804 A10 2.09036 0.00265 0.00053 -0.00105 -0.00089 2.08948 A11 2.08462 -0.00903 -0.00076 0.00431 0.00268 2.08730 A12 2.10799 0.00639 0.00022 -0.00193 -0.00256 2.10542 A13 2.09707 -0.00145 -0.00039 0.00193 0.00175 2.09882 A14 2.09221 0.00101 0.00007 0.00090 0.00087 2.09308 A15 2.09391 0.00044 0.00031 -0.00283 -0.00263 2.09128 A16 2.09509 -0.00043 0.00000 -0.00013 -0.00014 2.09495 A17 2.09103 0.00057 -0.00007 0.00253 0.00243 2.09346 A18 2.09699 -0.00014 0.00008 -0.00228 -0.00222 2.09477 A19 1.95545 0.00110 0.00060 0.00057 0.00117 1.95662 A20 1.97890 -0.00046 -0.00004 -0.00737 -0.00741 1.97149 A21 1.85293 0.00046 0.00004 0.00471 0.00474 1.85767 A22 1.96319 0.00211 0.00068 0.01049 0.01114 1.97433 A23 1.97143 0.00100 0.00029 0.02897 0.02931 2.00074 A24 1.92797 0.00087 -0.00084 0.01041 0.00970 1.93766 A25 1.82546 -0.00031 -0.00068 -0.02173 -0.02268 1.80279 A26 1.88610 0.00088 -0.00010 0.01145 0.01081 1.89690 A27 1.88433 -0.00487 0.00067 -0.04359 -0.04300 1.84133 A28 1.98906 -0.00334 0.00022 -0.01486 -0.01464 1.97442 A29 2.13341 0.00483 0.00040 0.03232 0.03272 2.16613 D1 -0.01410 -0.00008 0.00025 0.00818 0.00841 -0.00569 D2 3.12778 -0.00066 -0.00081 -0.00138 -0.00215 3.12562 D3 -3.13968 0.00008 0.00066 0.00023 0.00086 -3.13882 D4 0.00219 -0.00051 -0.00040 -0.00933 -0.00970 -0.00751 D5 0.00778 0.00016 0.00028 0.00087 0.00113 0.00891 D6 -3.12039 0.00001 -0.00011 -0.00909 -0.00922 -3.12960 D7 3.13341 0.00000 -0.00012 0.00876 0.00864 -3.14114 D8 0.00524 -0.00015 -0.00052 -0.00119 -0.00171 0.00353 D9 0.00202 -0.00029 -0.00096 -0.01028 -0.01125 -0.00923 D10 3.07444 -0.00122 -0.00385 0.02029 0.01655 3.09099 D11 -3.13985 0.00029 0.00009 -0.00076 -0.00070 -3.14055 D12 -0.06744 -0.00063 -0.00280 0.02981 0.02711 -0.04033 D13 0.01628 0.00062 0.00117 0.00347 0.00464 0.02093 D14 3.13610 0.00115 0.00096 0.07270 0.07373 -3.07336 D15 -3.05800 0.00095 0.00385 -0.02652 -0.02261 -3.08061 D16 0.06181 0.00148 0.00364 0.04271 0.04648 0.10829 D17 1.97381 0.00099 0.00867 -0.02570 -0.01702 1.95678 D18 -0.12320 -0.00009 0.00820 -0.02696 -0.01874 -0.14194 D19 -1.23645 0.00046 0.00585 0.00494 0.01078 -1.22567 D20 2.94973 -0.00063 0.00539 0.00368 0.00906 2.95880 D21 -0.02266 -0.00053 -0.00064 0.00549 0.00485 -0.01781 D22 3.12218 -0.00022 0.00038 0.00652 0.00686 3.12904 D23 3.14101 -0.00087 -0.00041 -0.06476 -0.06503 3.07598 D24 0.00266 -0.00056 0.00060 -0.06373 -0.06302 -0.06036 D25 -2.88775 0.00200 -0.00207 0.03531 0.03322 -2.85453 D26 -0.82610 0.00378 -0.00226 0.03479 0.03258 -0.79353 D27 1.28636 -0.00117 -0.00180 0.00617 0.00434 1.29070 D28 0.23183 0.00248 -0.00227 0.10527 0.10297 0.33481 D29 2.29348 0.00426 -0.00247 0.10475 0.10233 2.39582 D30 -1.87724 -0.00069 -0.00201 0.07613 0.07410 -1.80314 D31 0.01070 0.00011 -0.00009 -0.00770 -0.00777 0.00293 D32 3.13883 0.00026 0.00031 0.00233 0.00261 3.14144 D33 -3.13414 -0.00020 -0.00111 -0.00872 -0.00977 3.13927 D34 -0.00602 -0.00004 -0.00071 0.00131 0.00061 -0.00540 D35 0.48538 -0.00242 0.00700 -0.10858 -0.10164 0.38374 D36 2.62589 0.00055 0.00756 -0.09340 -0.08634 2.53955 D37 -1.65167 -0.00072 0.00740 -0.10984 -0.10188 -1.75354 D38 -1.58182 -0.00405 -0.00875 0.00627 -0.00247 -1.58430 Item Value Threshold Converged? Maximum Force 0.010257 0.000450 NO RMS Force 0.002807 0.000300 NO Maximum Displacement 0.399575 0.001800 NO RMS Displacement 0.069552 0.001200 NO Predicted change in Energy=-1.290678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700520 -1.104181 -0.067959 2 6 0 1.502958 -1.409087 0.581187 3 6 0 0.486363 -0.446199 0.667028 4 6 0 0.683229 0.831584 0.105925 5 6 0 1.881471 1.121715 -0.554464 6 6 0 2.888682 0.158163 -0.640367 7 1 0 -0.971941 -0.195632 2.235374 8 1 0 3.488023 -1.853878 -0.136043 9 1 0 1.353738 -2.397181 1.012629 10 6 0 -0.822932 -0.749993 1.291554 11 6 0 -0.370130 1.885764 0.276387 12 1 0 2.032471 2.104241 -0.999502 13 1 0 3.819569 0.387929 -1.155277 14 1 0 -0.255986 2.732426 -0.428097 15 8 0 -2.074224 -0.849767 -1.151581 16 16 0 -2.176888 -0.153354 0.123288 17 8 0 -1.697015 1.440273 0.039040 18 1 0 -0.371581 2.282681 1.311318 19 1 0 -0.945961 -1.818373 1.534512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395892 0.000000 3 C 2.423972 1.402850 0.000000 4 C 2.801230 2.432784 1.409369 0.000000 5 C 2.421186 2.799631 2.428317 1.398597 0.000000 6 C 1.398774 2.422540 2.801013 2.423731 1.396526 7 H 4.429196 3.214643 2.156187 2.886055 4.202447 8 H 1.089422 2.157021 3.411223 3.890646 3.407380 9 H 2.157160 1.088457 2.162894 3.420032 3.888047 10 C 3.793210 2.519681 1.482086 2.485080 3.771588 11 C 4.299679 3.802289 2.514802 1.499972 2.518688 12 H 3.407057 3.888758 3.416507 2.159185 1.089137 13 H 2.158917 3.407530 3.889322 3.409412 2.157693 14 H 4.856973 4.611364 3.442970 2.186437 2.679381 15 O 4.902769 4.013920 3.166514 3.465805 4.459911 16 S 4.972903 3.915074 2.733920 3.025008 4.307601 17 O 5.081733 4.318866 2.953013 2.457750 3.641330 18 H 4.776092 4.204300 2.932229 2.161315 3.147258 19 H 4.046580 2.659614 2.164935 3.423068 4.582828 6 7 8 9 10 6 C 0.000000 7 H 4.826952 0.000000 8 H 2.159135 5.316453 0.000000 9 H 3.408553 3.427931 2.483907 0.000000 10 C 4.281723 1.104679 4.673428 2.743888 0.000000 11 C 3.800644 2.920961 5.388911 4.675189 2.860561 12 H 2.156222 4.977985 4.304753 4.977163 4.642082 13 H 1.088336 5.898781 2.484846 4.305458 5.369792 14 H 4.069500 4.022461 5.927654 5.565948 3.925032 15 O 5.089961 3.621379 5.742660 4.339265 2.746742 16 S 5.132272 2.431994 5.920325 4.276799 1.885211 17 O 4.809783 2.832984 6.145462 4.998102 2.670220 18 H 4.353386 2.712258 5.839736 4.996704 3.066141 19 H 4.831282 1.767816 4.738378 2.428168 1.102543 11 12 13 14 15 11 C 0.000000 12 H 2.729124 0.000000 13 H 4.674050 2.482683 0.000000 14 H 1.107323 2.440934 4.757689 0.000000 15 O 3.525076 5.061051 6.022350 4.081853 0.000000 16 S 2.728703 4.906741 6.155097 3.510217 1.456304 17 O 1.419655 3.927912 5.741647 1.991090 2.608476 18 H 1.108435 3.339341 5.219188 1.800333 4.333254 19 H 3.954123 5.538880 5.900255 5.003766 3.070223 16 17 18 19 16 S 0.000000 17 O 1.666441 0.000000 18 H 3.256504 2.021167 0.000000 19 H 2.505798 3.663235 4.147092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827172 -0.914381 -0.180338 2 6 0 1.631254 -1.417906 0.334209 3 6 0 0.535283 -0.563626 0.526668 4 6 0 0.650128 0.804763 0.209420 5 6 0 1.848455 1.295847 -0.318712 6 6 0 2.935142 0.440233 -0.511898 7 1 0 -1.007563 -0.705403 2.026223 8 1 0 3.676549 -1.579591 -0.331648 9 1 0 1.545557 -2.475404 0.577298 10 6 0 -0.770858 -1.069929 1.010641 11 6 0 -0.493823 1.730801 0.498809 12 1 0 1.936997 2.350439 -0.576031 13 1 0 3.865814 0.826365 -0.923268 14 1 0 -0.419057 2.695649 -0.039377 15 8 0 -1.898865 -0.824478 -1.481737 16 16 0 -2.116070 -0.376209 -0.113272 17 8 0 -1.767100 1.237931 0.109883 18 1 0 -0.574617 1.935503 1.585178 19 1 0 -0.815365 -2.170638 1.056008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9495035 0.7793761 0.6583627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9618976800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.015435 -0.009708 0.001774 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753258674497E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254177 -0.000410080 -0.000004636 2 6 -0.000689605 -0.000640078 -0.000442159 3 6 -0.002726460 -0.000640334 -0.000914982 4 6 0.000426611 0.000721379 0.002904191 5 6 0.001201359 0.001217904 -0.000520292 6 6 0.000523282 0.000125054 -0.000325503 7 1 0.000518243 -0.000539835 -0.000058278 8 1 -0.000073202 0.000018739 0.000150599 9 1 0.000097258 0.000099091 -0.000079182 10 6 -0.007637978 0.002740026 -0.007100772 11 6 0.007868936 0.002304811 -0.000572198 12 1 0.000134326 0.000096575 -0.000460998 13 1 -0.000008918 0.000135576 -0.000071950 14 1 0.000957345 0.000950332 -0.001561143 15 8 0.003545441 0.000182680 0.003937085 16 16 0.005893562 -0.007530412 0.007347217 17 8 -0.009559107 -0.000798022 -0.001643970 18 1 0.000989489 0.000503348 0.001646142 19 1 -0.001714760 0.001463244 -0.002229173 ------------------------------------------------------------------- Cartesian Forces: Max 0.009559107 RMS 0.002943695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046863717 RMS 0.009284933 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 3.11D-04 DEPred=-1.29D-03 R=-2.41D-01 Trust test=-2.41D-01 RLast= 2.88D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55657. Iteration 1 RMS(Cart)= 0.03956817 RMS(Int)= 0.00107681 Iteration 2 RMS(Cart)= 0.00132751 RMS(Int)= 0.00004536 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63785 0.00244 -0.00080 0.00000 -0.00078 2.63707 R2 2.64330 0.00360 0.00080 0.00000 0.00082 2.64412 R3 2.05871 -0.00008 -0.00018 0.00000 -0.00018 2.05853 R4 2.65100 -0.00079 -0.00106 0.00000 -0.00106 2.64994 R5 2.05689 -0.00013 -0.00020 0.00000 -0.00020 2.05668 R6 2.66332 -0.00805 0.00669 0.00000 0.00666 2.66998 R7 2.80074 0.00310 0.00314 0.00000 0.00314 2.80387 R8 2.64297 0.00013 0.00246 0.00000 0.00244 2.64540 R9 2.83454 -0.00885 0.00783 0.00000 0.00783 2.84237 R10 2.63905 0.00138 -0.00033 0.00000 -0.00033 2.63872 R11 2.05817 0.00029 0.00025 0.00000 0.00025 2.05842 R12 2.05666 0.00006 -0.00002 0.00000 -0.00002 2.05663 R13 2.08754 -0.00039 0.00130 0.00000 0.00130 2.08884 R14 2.08350 -0.00172 -0.00119 0.00000 -0.00119 2.08231 R15 2.09254 0.00182 0.00302 0.00000 0.00302 2.09555 R16 2.68276 0.00106 0.02195 0.00000 0.02195 2.70471 R17 2.09464 0.00172 0.00561 0.00000 0.00561 2.10025 R18 2.75202 -0.00328 -0.00116 0.00000 -0.00116 2.75085 R19 3.14912 0.00488 -0.00541 0.00000 -0.00541 3.14371 A1 2.09767 0.00111 0.00148 0.00000 0.00150 2.09918 A2 2.09313 -0.00066 0.00020 0.00000 0.00020 2.09333 A3 2.09235 -0.00046 -0.00173 0.00000 -0.00174 2.09061 A4 2.09466 -0.00288 0.00092 0.00000 0.00092 2.09558 A5 2.09467 0.00132 0.00127 0.00000 0.00128 2.09594 A6 2.09381 0.00155 -0.00217 0.00000 -0.00216 2.09165 A7 2.09060 0.00060 -0.00204 0.00000 -0.00207 2.08853 A8 2.12383 0.01208 -0.00177 0.00000 -0.00171 2.12212 A9 2.06804 -0.01285 0.00308 0.00000 0.00314 2.07117 A10 2.08948 0.00640 0.00049 0.00000 0.00058 2.09006 A11 2.08730 -0.02358 -0.00149 0.00000 -0.00128 2.08603 A12 2.10542 0.01737 0.00143 0.00000 0.00164 2.10706 A13 2.09882 -0.00516 -0.00097 0.00000 -0.00102 2.09779 A14 2.09308 0.00282 -0.00048 0.00000 -0.00046 2.09262 A15 2.09128 0.00233 0.00146 0.00000 0.00149 2.09277 A16 2.09495 -0.00012 0.00008 0.00000 0.00008 2.09503 A17 2.09346 0.00021 -0.00135 0.00000 -0.00135 2.09211 A18 2.09477 -0.00008 0.00123 0.00000 0.00124 2.09601 A19 1.95662 -0.00039 -0.00065 0.00000 -0.00065 1.95597 A20 1.97149 0.00226 0.00412 0.00000 0.00412 1.97562 A21 1.85767 0.00022 -0.00264 0.00000 -0.00264 1.85503 A22 1.97433 0.00463 -0.00620 0.00000 -0.00619 1.96814 A23 2.00074 -0.03909 -0.01631 0.00000 -0.01633 1.98442 A24 1.93766 0.01130 -0.00540 0.00000 -0.00543 1.93223 A25 1.80279 0.02321 0.01262 0.00000 0.01269 1.81547 A26 1.89690 -0.00223 -0.00601 0.00000 -0.00588 1.89102 A27 1.84133 0.00339 0.02393 0.00000 0.02395 1.86528 A28 1.97442 0.00088 0.00815 0.00000 0.00815 1.98257 A29 2.16613 -0.04686 -0.01821 0.00000 -0.01821 2.14792 D1 -0.00569 -0.00142 -0.00468 0.00000 -0.00467 -0.01037 D2 3.12562 -0.00275 0.00120 0.00000 0.00119 3.12681 D3 -3.13882 0.00016 -0.00048 0.00000 -0.00047 -3.13929 D4 -0.00751 -0.00117 0.00540 0.00000 0.00539 -0.00212 D5 0.00891 0.00106 -0.00063 0.00000 -0.00062 0.00829 D6 -3.12960 0.00131 0.00513 0.00000 0.00513 -3.12447 D7 -3.14114 -0.00053 -0.00481 0.00000 -0.00481 3.13724 D8 0.00353 -0.00028 0.00095 0.00000 0.00095 0.00448 D9 -0.00923 -0.00064 0.00626 0.00000 0.00626 -0.00296 D10 3.09099 -0.00593 -0.00921 0.00000 -0.00924 3.08175 D11 -3.14055 0.00069 0.00039 0.00000 0.00039 -3.14015 D12 -0.04033 -0.00460 -0.01509 0.00000 -0.01511 -0.05544 D13 0.02093 0.00315 -0.00258 0.00000 -0.00259 0.01834 D14 -3.07336 -0.00195 -0.04104 0.00000 -0.04106 -3.11442 D15 -3.08061 0.00770 0.01258 0.00000 0.01258 -3.06803 D16 0.10829 0.00260 -0.02587 0.00000 -0.02590 0.08239 D17 1.95678 0.00181 0.00948 0.00000 0.00947 1.96625 D18 -0.14194 0.00019 0.01043 0.00000 0.01043 -0.13151 D19 -1.22567 -0.00312 -0.00600 0.00000 -0.00600 -1.23167 D20 2.95880 -0.00474 -0.00504 0.00000 -0.00504 2.95375 D21 -0.01781 -0.00347 -0.00270 0.00000 -0.00270 -0.02051 D22 3.12904 -0.00226 -0.00382 0.00000 -0.00381 3.12523 D23 3.07598 0.00054 0.03620 0.00000 0.03616 3.11214 D24 -0.06036 0.00175 0.03508 0.00000 0.03505 -0.02531 D25 -2.85453 0.01375 -0.01849 0.00000 -0.01848 -2.87302 D26 -0.79353 0.01935 -0.01813 0.00000 -0.01814 -0.81167 D27 1.29070 0.00482 -0.00242 0.00000 -0.00241 1.28829 D28 0.33481 0.00892 -0.05731 0.00000 -0.05731 0.27750 D29 2.39582 0.01453 -0.05696 0.00000 -0.05697 2.33885 D30 -1.80314 -0.00001 -0.04124 0.00000 -0.04123 -1.84438 D31 0.00293 0.00135 0.00433 0.00000 0.00432 0.00725 D32 3.14144 0.00110 -0.00145 0.00000 -0.00145 3.13999 D33 3.13927 0.00014 0.00544 0.00000 0.00543 -3.13849 D34 -0.00540 -0.00011 -0.00034 0.00000 -0.00034 -0.00575 D35 0.38374 0.00698 0.05657 0.00000 0.05659 0.44033 D36 2.53955 0.00620 0.04805 0.00000 0.04817 2.58772 D37 -1.75354 0.01451 0.05670 0.00000 0.05657 -1.69698 D38 -1.58430 0.01050 0.00138 0.00000 0.00138 -1.58292 Item Value Threshold Converged? Maximum Force 0.046864 0.000450 NO RMS Force 0.009285 0.000300 NO Maximum Displacement 0.225512 0.001800 NO RMS Displacement 0.039104 0.001200 NO Predicted change in Energy=-5.353131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678573 -1.109355 -0.085679 2 6 0 1.484624 -1.407870 0.572145 3 6 0 0.481243 -0.434565 0.683114 4 6 0 0.687522 0.848709 0.129102 5 6 0 1.881784 1.130740 -0.544604 6 6 0 2.876596 0.156368 -0.648281 7 1 0 -0.970849 -0.193921 2.260853 8 1 0 3.455749 -1.867704 -0.172532 9 1 0 1.328270 -2.397744 0.996653 10 6 0 -0.829585 -0.737479 1.308792 11 6 0 -0.376366 1.901115 0.280593 12 1 0 2.036986 2.114453 -0.985881 13 1 0 3.803810 0.376930 -1.173711 14 1 0 -0.233699 2.757882 -0.408826 15 8 0 -1.954888 -0.921025 -1.120947 16 16 0 -2.141290 -0.165265 0.109140 17 8 0 -1.695595 1.432521 -0.017059 18 1 0 -0.399313 2.289774 1.321574 19 1 0 -0.963204 -1.806433 1.540505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395479 0.000000 3 C 2.423767 1.402288 0.000000 4 C 2.800792 2.433888 1.412895 0.000000 5 C 2.421469 2.801680 2.432897 1.399887 0.000000 6 C 1.399210 2.423606 2.803486 2.423986 1.396353 7 H 4.434244 3.217880 2.157717 2.895105 4.214598 8 H 1.089329 2.156693 3.410822 3.890112 3.406828 9 H 2.157477 1.088350 2.160981 3.420916 3.889995 10 C 3.793418 2.519451 1.483745 2.491841 3.778471 11 C 4.304619 3.807580 2.520499 1.504116 2.524613 12 H 3.408069 3.890926 3.421019 2.160173 1.089267 13 H 2.158474 3.407660 3.891757 3.410447 2.158283 14 H 4.851935 4.611770 3.448940 2.186996 2.672320 15 O 4.751443 3.864430 3.070181 3.417149 4.388845 16 S 4.915317 3.860788 2.698081 3.005115 4.276931 17 O 5.059564 4.304506 2.952096 2.457935 3.628638 18 H 4.796648 4.217041 2.933434 2.163300 3.166920 19 H 4.048819 2.662411 2.168771 3.430267 4.590057 6 7 8 9 10 6 C 0.000000 7 H 4.836176 0.000000 8 H 2.158385 5.321436 0.000000 9 H 3.409782 3.426513 2.484774 0.000000 10 C 4.285426 1.105365 4.672881 2.740484 0.000000 11 C 3.806404 2.943469 5.393925 4.679607 2.867887 12 H 2.157084 4.991687 4.304881 4.979221 4.649330 13 H 1.088324 5.909270 2.482315 4.305530 5.373367 14 H 4.061915 4.047680 5.921479 5.567369 3.939903 15 O 4.972668 3.596329 5.574108 4.176609 2.683957 16 S 5.084910 2.449616 5.857002 4.220129 1.867394 17 O 4.788730 2.891272 6.119804 4.984206 2.686402 18 H 4.377594 2.716182 5.863317 5.006291 3.057705 19 H 4.836056 1.766113 4.739767 2.428226 1.101911 11 12 13 14 15 11 C 0.000000 12 H 2.733814 0.000000 13 H 4.681027 2.485142 0.000000 14 H 1.108920 2.429610 4.749259 0.000000 15 O 3.524275 5.016715 5.903395 4.123586 0.000000 16 S 2.722917 4.884073 6.106053 3.528736 1.455689 17 O 1.431272 3.916096 5.718004 2.011765 2.612466 18 H 1.111406 3.360154 5.248967 1.800232 4.323766 19 H 3.959503 5.545909 5.904105 5.016477 2.975014 16 17 18 19 16 S 0.000000 17 O 1.663578 0.000000 18 H 3.245258 2.051138 0.000000 19 H 2.475908 3.667864 4.140630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793001 -0.922921 -0.172482 2 6 0 1.595734 -1.413132 0.350589 3 6 0 0.511794 -0.547355 0.555317 4 6 0 0.640184 0.822233 0.232798 5 6 0 1.839913 1.298929 -0.308585 6 6 0 2.915043 0.430258 -0.506851 7 1 0 -1.033026 -0.680628 2.055821 8 1 0 3.632985 -1.597757 -0.332673 9 1 0 1.499593 -2.468910 0.596751 10 6 0 -0.799825 -1.044937 1.038605 11 6 0 -0.512501 1.754601 0.486514 12 1 0 1.936261 2.351380 -0.572336 13 1 0 3.846490 0.802327 -0.929248 14 1 0 -0.405702 2.723013 -0.043085 15 8 0 -1.782049 -0.898653 -1.454879 16 16 0 -2.091589 -0.375670 -0.132115 17 8 0 -1.772245 1.248583 0.033161 18 1 0 -0.619761 1.960238 1.573451 19 1 0 -0.857122 -2.144442 1.083473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9277935 0.7985480 0.6691730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6318721303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006351 -0.004274 0.000829 Ang= -0.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009088 0.005440 -0.000948 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761658104092E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673293 -0.000048720 -0.000587604 2 6 -0.000429963 -0.000238608 0.000872084 3 6 -0.001070163 0.001941861 -0.001733284 4 6 -0.001927042 -0.000648581 0.001776163 5 6 -0.000239617 0.000973084 0.000994699 6 6 0.000395765 -0.000332987 -0.000132680 7 1 -0.000105745 -0.000357344 -0.001042874 8 1 -0.000030463 -0.000096020 0.000208131 9 1 0.000151445 -0.000180305 -0.000300629 10 6 -0.003378470 0.004071821 -0.003726703 11 6 0.006839545 -0.000564798 -0.000390965 12 1 0.000122556 -0.000082930 -0.000389949 13 1 -0.000001516 0.000275799 0.000016981 14 1 -0.001014626 -0.000616450 -0.000961640 15 8 0.001282682 0.000075919 0.000058107 16 16 0.000921815 -0.007189678 0.005982339 17 8 -0.000064639 0.003565407 0.001321008 18 1 -0.001430773 -0.000959437 -0.000686578 19 1 -0.000694085 0.000411964 -0.001276605 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189678 RMS 0.001976177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018604801 RMS 0.004754759 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 ITU= 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.01130 0.01586 0.01733 0.01954 Eigenvalues --- 0.01966 0.02069 0.02097 0.02131 0.02211 Eigenvalues --- 0.02932 0.04827 0.05370 0.05902 0.10235 Eigenvalues --- 0.11376 0.12116 0.15025 0.15944 0.15998 Eigenvalues --- 0.16000 0.16000 0.16452 0.19298 0.22000 Eigenvalues --- 0.22576 0.22722 0.24946 0.25262 0.27772 Eigenvalues --- 0.33857 0.34368 0.34802 0.34811 0.34890 Eigenvalues --- 0.34953 0.35063 0.35236 0.35381 0.35808 Eigenvalues --- 0.38360 0.39656 0.41362 0.41525 0.47123 Eigenvalues --- 0.47458 0.49955 0.72905 0.98894 1.19198 Eigenvalues --- 5.23697 RFO step: Lambda=-1.36379647D-03 EMin= 6.94339018D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.03388430 RMS(Int)= 0.00054318 Iteration 2 RMS(Cart)= 0.00081791 RMS(Int)= 0.00011694 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63707 0.00183 0.00000 0.00456 0.00454 2.64161 R2 2.64412 0.00189 0.00000 -0.00224 -0.00232 2.64180 R3 2.05853 0.00003 0.00000 0.00003 0.00003 2.05856 R4 2.64994 -0.00011 0.00000 -0.00041 -0.00036 2.64958 R5 2.05668 0.00002 0.00000 -0.00005 -0.00005 2.05664 R6 2.66998 -0.00914 0.00000 -0.00746 -0.00739 2.66260 R7 2.80387 0.00030 0.00000 0.00007 0.00007 2.80394 R8 2.64540 -0.00096 0.00000 -0.00504 -0.00501 2.64039 R9 2.84237 -0.00807 0.00000 -0.01364 -0.01364 2.82873 R10 2.63872 0.00109 0.00000 0.00319 0.00314 2.64187 R11 2.05842 0.00010 0.00000 -0.00049 -0.00049 2.05792 R12 2.05663 0.00005 0.00000 0.00007 0.00007 2.05671 R13 2.08884 -0.00106 0.00000 -0.00151 -0.00151 2.08732 R14 2.08231 -0.00058 0.00000 0.00298 0.00298 2.08529 R15 2.09555 -0.00001 0.00000 -0.00060 -0.00060 2.09496 R16 2.70471 -0.00234 0.00000 -0.01624 -0.01624 2.68847 R17 2.10025 -0.00095 0.00000 -0.00708 -0.00708 2.09317 R18 2.75085 0.00008 0.00000 0.00419 0.00419 2.75504 R19 3.14371 0.00670 0.00000 0.02841 0.02841 3.17212 A1 2.09918 0.00002 0.00000 -0.00032 -0.00036 2.09882 A2 2.09333 -0.00020 0.00000 -0.00306 -0.00308 2.09025 A3 2.09061 0.00017 0.00000 0.00352 0.00350 2.09411 A4 2.09558 -0.00220 0.00000 -0.00199 -0.00187 2.09371 A5 2.09594 0.00080 0.00000 -0.00412 -0.00418 2.09176 A6 2.09165 0.00140 0.00000 0.00610 0.00604 2.09769 A7 2.08853 0.00130 0.00000 0.00016 -0.00003 2.08850 A8 2.12212 0.00852 0.00000 0.00443 0.00388 2.12600 A9 2.07117 -0.00994 0.00000 -0.00194 -0.00249 2.06869 A10 2.09006 0.00408 0.00000 0.00490 0.00490 2.09497 A11 2.08603 -0.01504 0.00000 -0.00582 -0.00611 2.07991 A12 2.10706 0.01097 0.00000 0.00063 0.00034 2.10740 A13 2.09779 -0.00294 0.00000 -0.00259 -0.00258 2.09522 A14 2.09262 0.00174 0.00000 0.00542 0.00533 2.09795 A15 2.09277 0.00120 0.00000 -0.00275 -0.00284 2.08993 A16 2.09503 -0.00029 0.00000 0.00016 0.00012 2.09515 A17 2.09211 0.00040 0.00000 0.00371 0.00373 2.09584 A18 2.09601 -0.00011 0.00000 -0.00385 -0.00383 2.09218 A19 1.95597 0.00048 0.00000 -0.00970 -0.00980 1.94617 A20 1.97562 0.00070 0.00000 -0.01581 -0.01591 1.95971 A21 1.85503 0.00036 0.00000 -0.00073 -0.00092 1.85411 A22 1.96814 0.00310 0.00000 0.01250 0.01244 1.98058 A23 1.98442 -0.01643 0.00000 0.00766 0.00769 1.99211 A24 1.93223 0.00566 0.00000 0.00701 0.00694 1.93918 A25 1.81547 0.01006 0.00000 -0.01585 -0.01590 1.79958 A26 1.89102 -0.00052 0.00000 0.01212 0.01182 1.90285 A27 1.86528 -0.00155 0.00000 -0.02609 -0.02611 1.83917 A28 1.98257 -0.00133 0.00000 -0.02983 -0.02983 1.95274 A29 2.14792 -0.01860 0.00000 0.00120 0.00121 2.14912 D1 -0.01037 -0.00072 0.00000 0.00995 0.00997 -0.00040 D2 3.12681 -0.00165 0.00000 0.00720 0.00723 3.13404 D3 -3.13929 0.00012 0.00000 -0.00351 -0.00348 3.14041 D4 -0.00212 -0.00082 0.00000 -0.00625 -0.00622 -0.00834 D5 0.00829 0.00058 0.00000 -0.00549 -0.00549 0.00280 D6 -3.12447 0.00063 0.00000 -0.00822 -0.00825 -3.13272 D7 3.13724 -0.00025 0.00000 0.00790 0.00795 -3.13800 D8 0.00448 -0.00020 0.00000 0.00517 0.00519 0.00967 D9 -0.00296 -0.00046 0.00000 -0.00105 -0.00107 -0.00404 D10 3.08175 -0.00342 0.00000 0.05397 0.05402 3.13578 D11 -3.14015 0.00047 0.00000 0.00171 0.00170 -3.13845 D12 -0.05544 -0.00249 0.00000 0.05673 0.05680 0.00136 D13 0.01834 0.00183 0.00000 -0.01218 -0.01224 0.00610 D14 -3.11442 -0.00008 0.00000 0.02441 0.02434 -3.09007 D15 -3.06803 0.00411 0.00000 -0.06581 -0.06573 -3.13377 D16 0.08239 0.00220 0.00000 -0.02922 -0.02915 0.05324 D17 1.96625 0.00143 0.00000 -0.07885 -0.07878 1.88747 D18 -0.13151 0.00012 0.00000 -0.05945 -0.05953 -0.19104 D19 -1.23167 -0.00115 0.00000 -0.02430 -0.02422 -1.25588 D20 2.95375 -0.00247 0.00000 -0.00489 -0.00496 2.94879 D21 -0.02051 -0.00194 0.00000 0.01672 0.01678 -0.00373 D22 3.12523 -0.00121 0.00000 -0.00251 -0.00249 3.12274 D23 3.11214 -0.00014 0.00000 -0.02036 -0.02042 3.09172 D24 -0.02531 0.00059 0.00000 -0.03959 -0.03969 -0.06500 D25 -2.87302 0.00728 0.00000 0.03666 0.03677 -2.83624 D26 -0.81167 0.01095 0.00000 0.03048 0.03055 -0.78112 D27 1.28829 0.00166 0.00000 0.00714 0.00713 1.29542 D28 0.27750 0.00538 0.00000 0.07359 0.07360 0.35110 D29 2.33885 0.00906 0.00000 0.06741 0.06738 2.40622 D30 -1.84438 -0.00023 0.00000 0.04408 0.04395 -1.80043 D31 0.00725 0.00071 0.00000 -0.00797 -0.00798 -0.00072 D32 3.13999 0.00066 0.00000 -0.00520 -0.00518 3.13481 D33 -3.13849 -0.00001 0.00000 0.01128 0.01123 -3.12726 D34 -0.00575 -0.00006 0.00000 0.01405 0.01402 0.00827 D35 0.44033 0.00190 0.00000 0.01071 0.01073 0.45106 D36 2.58772 0.00306 0.00000 0.01979 0.01963 2.60736 D37 -1.69698 0.00633 0.00000 0.01555 0.01568 -1.68130 D38 -1.58292 0.00300 0.00000 -0.00911 -0.00912 -1.59204 Item Value Threshold Converged? Maximum Force 0.018605 0.000450 NO RMS Force 0.004755 0.000300 NO Maximum Displacement 0.117445 0.001800 NO RMS Displacement 0.033908 0.001200 NO Predicted change in Energy=-7.131917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.682013 -1.107293 -0.082679 2 6 0 1.473037 -1.411696 0.549606 3 6 0 0.466419 -0.439953 0.640770 4 6 0 0.683211 0.841712 0.097097 5 6 0 1.893420 1.137435 -0.535518 6 6 0 2.892325 0.163543 -0.625908 7 1 0 -0.920177 -0.199948 2.266546 8 1 0 3.462312 -1.864377 -0.150705 9 1 0 1.313624 -2.405336 0.963996 10 6 0 -0.834759 -0.720816 1.296256 11 6 0 -0.372079 1.890941 0.258936 12 1 0 2.057221 2.121539 -0.972146 13 1 0 3.831485 0.394960 -1.124867 14 1 0 -0.260050 2.741961 -0.442646 15 8 0 -2.000770 -0.918550 -1.071508 16 16 0 -2.157223 -0.172583 0.171289 17 8 0 -1.693589 1.431684 0.000671 18 1 0 -0.393343 2.278601 1.296326 19 1 0 -0.972711 -1.794693 1.509436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397880 0.000000 3 C 2.424372 1.402097 0.000000 4 C 2.797526 2.430317 1.408987 0.000000 5 C 2.421930 2.802193 2.430667 1.397234 0.000000 6 C 1.397982 2.424374 2.802445 2.421329 1.398015 7 H 4.395214 3.184916 2.150209 2.891784 4.190046 8 H 1.089344 2.156982 3.410395 3.886866 3.408868 9 H 2.157066 1.088326 2.164478 3.419395 3.890493 10 C 3.797171 2.522048 1.483782 2.486707 3.775111 11 C 4.293434 3.794252 2.506379 1.496899 2.516230 12 H 3.406886 3.891112 3.419560 2.160820 1.089006 13 H 2.159677 3.410299 3.890787 3.406525 2.157474 14 H 4.858195 4.608798 3.438912 2.189065 2.687110 15 O 4.789767 3.865041 3.041048 3.415833 4.436111 16 S 4.935219 3.854518 2.678692 3.017012 4.315488 17 O 5.059570 4.291114 2.928888 2.450825 3.638780 18 H 4.777420 4.202292 2.925658 2.159112 3.144392 19 H 4.045287 2.655116 2.158934 3.418685 4.581912 6 7 8 9 10 6 C 0.000000 7 H 4.799332 0.000000 8 H 2.159436 5.274433 0.000000 9 H 3.408700 3.398565 2.480334 0.000000 10 C 4.285786 1.104564 4.676136 2.750192 0.000000 11 C 3.797786 2.950038 5.382636 4.668694 2.848048 12 H 2.156624 4.974266 4.305412 4.979376 4.646308 13 H 1.088364 5.868040 2.487948 4.306348 5.374070 14 H 4.076676 4.053432 5.929549 5.563251 3.917256 15 O 5.031089 3.581435 5.620297 4.164016 2.646694 16 S 5.123127 2.433337 5.877501 4.202422 1.820720 17 O 4.799103 2.897340 6.121295 4.969311 2.655069 18 H 4.354775 2.713316 5.841596 4.996344 3.031724 19 H 4.830412 1.766122 4.736069 2.428521 1.103489 11 12 13 14 15 11 C 0.000000 12 H 2.733173 0.000000 13 H 4.671490 2.480406 0.000000 14 H 1.108604 2.456632 4.765973 0.000000 15 O 3.509409 5.071421 5.978574 4.101818 0.000000 16 S 2.729936 4.932746 6.153596 3.531394 1.457906 17 O 1.422676 3.935842 5.733069 1.992081 2.601447 18 H 1.107659 3.343037 5.221058 1.804575 4.290948 19 H 3.938071 5.538557 5.900375 4.989964 2.913041 16 17 18 19 16 S 0.000000 17 O 1.678613 0.000000 18 H 3.222620 2.021541 0.000000 19 H 2.413493 3.633944 4.119807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795344 -0.943758 -0.161376 2 6 0 1.576991 -1.426330 0.325251 3 6 0 0.497780 -0.549348 0.504370 4 6 0 0.651035 0.816974 0.196277 5 6 0 1.871277 1.291142 -0.292022 6 6 0 2.942921 0.411431 -0.471277 7 1 0 -0.996106 -0.676018 2.045687 8 1 0 3.632041 -1.627770 -0.298255 9 1 0 1.467216 -2.483854 0.557729 10 6 0 -0.815467 -1.018499 1.011212 11 6 0 -0.486512 1.755125 0.454280 12 1 0 1.987434 2.343331 -0.547640 13 1 0 3.890197 0.782656 -0.857793 14 1 0 -0.396465 2.718069 -0.087600 15 8 0 -1.822193 -0.885038 -1.432900 16 16 0 -2.106214 -0.371816 -0.098199 17 8 0 -1.753007 1.264095 0.031330 18 1 0 -0.597404 1.959256 1.537306 19 1 0 -0.886102 -2.119489 1.034016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9615226 0.7960840 0.6637254 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 345.0097316790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000743 -0.000755 0.004457 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762300262630E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377371 -0.000462537 0.000812015 2 6 0.000079113 -0.000275917 -0.000920705 3 6 0.003681595 -0.000313524 0.001520381 4 6 0.000932826 0.000717002 0.002560375 5 6 0.001586138 -0.000622992 -0.002394924 6 6 0.000114188 0.000533599 -0.000309584 7 1 -0.000617580 0.000550742 0.000153061 8 1 -0.000106257 0.000006314 -0.000176542 9 1 -0.000136481 0.000121562 -0.000106637 10 6 0.002927510 -0.004301411 0.002198877 11 6 0.003092095 0.003156593 -0.000564249 12 1 0.000114506 0.000298836 0.000241376 13 1 0.000108965 -0.000018923 0.000095170 14 1 0.000993022 0.000274432 -0.000908336 15 8 0.000064604 -0.000333634 -0.000226853 16 16 -0.005841519 0.002365715 -0.003990012 17 8 -0.008442006 -0.001466919 -0.001097383 18 1 0.001566566 0.001314798 0.001790893 19 1 0.000260084 -0.001543737 0.001323077 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442006 RMS 0.002015378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022704732 RMS 0.005352118 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -6.42D-05 DEPred=-7.13D-04 R= 9.00D-02 Trust test= 9.00D-02 RLast= 2.12D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01553 0.01611 0.01734 0.01955 Eigenvalues --- 0.01974 0.02072 0.02096 0.02132 0.02209 Eigenvalues --- 0.02850 0.04707 0.05340 0.05899 0.10247 Eigenvalues --- 0.11472 0.13093 0.15460 0.15987 0.15999 Eigenvalues --- 0.16000 0.16006 0.16639 0.19488 0.22000 Eigenvalues --- 0.22579 0.22610 0.24870 0.25756 0.26952 Eigenvalues --- 0.34073 0.34416 0.34803 0.34856 0.34905 Eigenvalues --- 0.34953 0.35063 0.35178 0.35577 0.37472 Eigenvalues --- 0.39170 0.40472 0.41376 0.41846 0.46583 Eigenvalues --- 0.47355 0.49419 0.74427 0.98659 1.21224 Eigenvalues --- 6.68013 RFO step: Lambda=-4.49249558D-04 EMin= 5.98964945D-03 Quartic linear search produced a step of -0.46896. Iteration 1 RMS(Cart)= 0.02057518 RMS(Int)= 0.00033923 Iteration 2 RMS(Cart)= 0.00079878 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00004812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64161 -0.00166 -0.00213 0.00132 -0.00080 2.64081 R2 2.64180 -0.00135 0.00109 -0.00070 0.00041 2.64221 R3 2.05856 -0.00007 -0.00001 -0.00009 -0.00011 2.05845 R4 2.64958 0.00055 0.00017 0.00082 0.00097 2.65055 R5 2.05664 -0.00013 0.00002 -0.00026 -0.00024 2.05639 R6 2.66260 0.00798 0.00346 0.00027 0.00371 2.66631 R7 2.80394 0.00037 -0.00003 0.00025 0.00022 2.80416 R8 2.64039 0.00363 0.00235 0.00191 0.00426 2.64465 R9 2.82873 0.00922 0.00640 -0.00379 0.00261 2.83134 R10 2.64187 -0.00068 -0.00147 0.00109 -0.00037 2.64150 R11 2.05792 0.00019 0.00023 0.00015 0.00039 2.05831 R12 2.05671 0.00005 -0.00004 0.00011 0.00008 2.05678 R13 2.08732 0.00044 0.00071 -0.00087 -0.00016 2.08716 R14 2.08529 0.00173 -0.00140 0.00284 0.00144 2.08673 R15 2.09496 0.00089 0.00028 0.00089 0.00117 2.09613 R16 2.68847 0.01399 0.00762 0.01835 0.02597 2.71443 R17 2.09317 0.00211 0.00332 -0.00087 0.00245 2.09562 R18 2.75504 0.00037 -0.00196 0.00123 -0.00073 2.75431 R19 3.17212 -0.00078 -0.01332 0.01164 -0.00168 3.17044 A1 2.09882 -0.00022 0.00017 -0.00035 -0.00019 2.09863 A2 2.09025 0.00014 0.00144 -0.00148 -0.00003 2.09022 A3 2.09411 0.00008 -0.00164 0.00183 0.00020 2.09431 A4 2.09371 0.00239 0.00088 0.00142 0.00224 2.09595 A5 2.09176 -0.00106 0.00196 -0.00294 -0.00096 2.09081 A6 2.09769 -0.00133 -0.00283 0.00152 -0.00129 2.09640 A7 2.08850 -0.00037 0.00002 -0.00105 -0.00095 2.08755 A8 2.12600 -0.00883 -0.00182 -0.00508 -0.00670 2.11930 A9 2.06869 0.00920 0.00117 0.00615 0.00752 2.07621 A10 2.09497 -0.00524 -0.00230 -0.00032 -0.00268 2.09229 A11 2.07991 0.01782 0.00287 0.00939 0.01230 2.09221 A12 2.10740 -0.01263 -0.00016 -0.00880 -0.00892 2.09848 A13 2.09522 0.00334 0.00121 0.00086 0.00206 2.09728 A14 2.09795 -0.00172 -0.00250 0.00180 -0.00067 2.09728 A15 2.08993 -0.00162 0.00133 -0.00270 -0.00133 2.08859 A16 2.09515 0.00011 -0.00006 -0.00055 -0.00060 2.09455 A17 2.09584 -0.00013 -0.00175 0.00213 0.00038 2.09622 A18 2.09218 0.00002 0.00180 -0.00159 0.00020 2.09238 A19 1.94617 0.00058 0.00459 -0.00199 0.00265 1.94882 A20 1.95971 -0.00020 0.00746 -0.00474 0.00277 1.96247 A21 1.85411 -0.00036 0.00043 0.00004 0.00056 1.85466 A22 1.98058 -0.00604 -0.00583 -0.00242 -0.00822 1.97236 A23 1.99211 0.02270 -0.00361 0.01301 0.00939 2.00149 A24 1.93918 -0.00582 -0.00326 0.00179 -0.00147 1.93770 A25 1.79958 -0.01061 0.00745 -0.01342 -0.00593 1.79365 A26 1.90285 0.00168 -0.00554 0.00827 0.00286 1.90571 A27 1.83917 -0.00211 0.01224 -0.00833 0.00389 1.84307 A28 1.95274 0.00041 0.01399 -0.01111 0.00288 1.95561 A29 2.14912 0.02226 -0.00057 0.00537 0.00480 2.15392 D1 -0.00040 0.00017 -0.00468 -0.00405 -0.00871 -0.00911 D2 3.13404 0.00062 -0.00339 -0.00545 -0.00884 3.12520 D3 3.14041 -0.00011 0.00163 -0.00362 -0.00199 3.13842 D4 -0.00834 0.00034 0.00292 -0.00502 -0.00212 -0.01046 D5 0.00280 -0.00035 0.00257 -0.00197 0.00062 0.00342 D6 -3.13272 -0.00033 0.00387 0.00039 0.00426 -3.12845 D7 -3.13800 -0.00007 -0.00373 -0.00239 -0.00612 3.13906 D8 0.00967 -0.00004 -0.00243 -0.00003 -0.00248 0.00719 D9 -0.00404 0.00052 0.00050 0.00540 0.00587 0.00184 D10 3.13578 0.00154 -0.02534 0.01580 -0.00956 3.12622 D11 -3.13845 0.00006 -0.00080 0.00682 0.00600 -3.13245 D12 0.00136 0.00108 -0.02664 0.01722 -0.00943 -0.00806 D13 0.00610 -0.00105 0.00574 -0.00078 0.00498 0.01109 D14 -3.09007 0.00035 -0.01142 -0.00733 -0.01884 -3.10892 D15 -3.13377 -0.00202 0.03083 -0.01082 0.02004 -3.11373 D16 0.05324 -0.00062 0.01367 -0.01737 -0.00378 0.04946 D17 1.88747 0.00023 0.03695 -0.03183 0.00510 1.89257 D18 -0.19104 0.00043 0.02792 -0.02730 0.00066 -0.19038 D19 -1.25588 0.00124 0.01136 -0.02155 -0.01024 -1.26612 D20 2.94879 0.00143 0.00233 -0.01702 -0.01467 2.93412 D21 -0.00373 0.00086 -0.00787 -0.00523 -0.01309 -0.01682 D22 3.12274 0.00066 0.00117 -0.00822 -0.00701 3.11572 D23 3.09172 0.00025 0.00958 0.00191 0.01138 3.10310 D24 -0.06500 0.00005 0.01861 -0.00109 0.01746 -0.04754 D25 -2.83624 -0.00571 -0.01724 0.06153 0.04426 -2.79198 D26 -0.78112 -0.00760 -0.01433 0.05155 0.03720 -0.74392 D27 1.29542 0.00109 -0.00334 0.05103 0.04771 1.34313 D28 0.35110 -0.00451 -0.03451 0.05470 0.02018 0.37128 D29 2.40622 -0.00640 -0.03160 0.04472 0.01312 2.41934 D30 -1.80043 0.00229 -0.02061 0.04420 0.02363 -1.77680 D31 -0.00072 -0.00015 0.00374 0.00661 0.01032 0.00960 D32 3.13481 -0.00018 0.00243 0.00426 0.00668 3.14149 D33 -3.12726 0.00005 -0.00526 0.00955 0.00426 -3.12299 D34 0.00827 0.00002 -0.00657 0.00721 0.00063 0.00890 D35 0.45106 0.00041 -0.00503 -0.05765 -0.06266 0.38839 D36 2.60736 -0.00133 -0.00921 -0.06244 -0.07157 2.53578 D37 -1.68130 -0.00459 -0.00735 -0.06192 -0.06936 -1.75066 D38 -1.59204 0.00021 0.00427 0.05334 0.05761 -1.53442 Item Value Threshold Converged? Maximum Force 0.022705 0.000450 NO RMS Force 0.005352 0.000300 NO Maximum Displacement 0.090138 0.001800 NO RMS Displacement 0.020668 0.001200 NO Predicted change in Energy=-5.295403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.684051 -1.106389 -0.078939 2 6 0 1.475992 -1.412339 0.553415 3 6 0 0.469616 -0.440637 0.654963 4 6 0 0.684215 0.844436 0.113381 5 6 0 1.891351 1.136479 -0.531677 6 6 0 2.892046 0.164779 -0.622836 7 1 0 -0.926106 -0.232474 2.279853 8 1 0 3.463106 -1.864186 -0.152179 9 1 0 1.316010 -2.408698 0.960659 10 6 0 -0.831519 -0.739084 1.302986 11 6 0 -0.369890 1.899689 0.255319 12 1 0 2.052500 2.119345 -0.972568 13 1 0 3.829063 0.396807 -1.125613 14 1 0 -0.262828 2.721384 -0.482064 15 8 0 -1.992124 -0.897168 -1.081063 16 16 0 -2.175569 -0.165144 0.165874 17 8 0 -1.711941 1.441270 0.027186 18 1 0 -0.370427 2.326300 1.278932 19 1 0 -0.967181 -1.817240 1.499322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397455 0.000000 3 C 2.426017 1.402608 0.000000 4 C 2.800365 2.431784 1.410949 0.000000 5 C 2.421529 2.801146 2.432435 1.399488 0.000000 6 C 1.398197 2.424062 2.804901 2.424555 1.397821 7 H 4.400097 3.184767 2.152124 2.906280 4.209132 8 H 1.089287 2.156536 3.411590 3.889651 3.408580 9 H 2.155993 1.088197 2.164046 3.420515 3.889262 10 C 3.795241 2.517883 1.483899 2.494022 3.781236 11 C 4.298230 3.803376 2.518256 1.498280 2.512978 12 H 3.406286 3.890215 3.421679 2.162610 1.089210 13 H 2.160134 3.410145 3.893283 3.409626 2.157453 14 H 4.847520 4.602540 3.439140 2.185036 2.674859 15 O 4.786923 3.868429 3.046698 3.409204 4.418022 16 S 4.955984 3.878090 2.704090 3.033212 4.326735 17 O 5.081984 4.310791 2.948706 2.470871 3.659089 18 H 4.791346 4.232383 2.958201 2.160255 3.132031 19 H 4.040756 2.650996 2.161565 3.425268 4.584825 6 7 8 9 10 6 C 0.000000 7 H 4.812660 0.000000 8 H 2.159705 5.276593 0.000000 9 H 3.407951 3.391652 2.478895 0.000000 10 C 4.288437 1.104477 4.671954 2.741656 0.000000 11 C 3.797538 2.992363 5.387454 4.679953 2.876427 12 H 2.155801 4.998138 4.304807 4.978248 4.654710 13 H 1.088404 5.882586 2.488691 4.305673 5.376743 14 H 4.063161 4.097975 5.917673 5.558050 3.935055 15 O 5.019245 3.588031 5.617604 4.170983 2.656253 16 S 5.139225 2.456542 5.897673 4.225676 1.851729 17 O 4.821686 2.914354 6.143233 4.986192 2.675210 18 H 4.351164 2.803203 5.856981 5.036425 3.099962 19 H 4.829657 1.767031 4.728329 2.419285 1.104252 11 12 13 14 15 11 C 0.000000 12 H 2.724689 0.000000 13 H 4.668708 2.479261 0.000000 14 H 1.109224 2.442087 4.749883 0.000000 15 O 3.498567 5.046791 5.963436 4.055020 0.000000 16 S 2.744451 4.938776 6.167603 3.522847 1.457520 17 O 1.436417 3.953519 5.755221 1.999489 2.602885 18 H 1.108955 3.314010 5.209655 1.807976 4.311638 19 H 3.964829 5.543051 5.898834 5.002111 2.924967 16 17 18 19 16 S 0.000000 17 O 1.677722 0.000000 18 H 3.271808 2.037107 0.000000 19 H 2.442889 3.652361 4.192089 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.804325 -0.934348 -0.165344 2 6 0 1.589317 -1.424442 0.320911 3 6 0 0.506408 -0.554026 0.513253 4 6 0 0.651409 0.816494 0.210887 5 6 0 1.867307 1.295046 -0.290257 6 6 0 2.943964 0.422464 -0.472778 7 1 0 -0.992308 -0.722199 2.048572 8 1 0 3.642749 -1.614566 -0.309894 9 1 0 1.483995 -2.484445 0.543341 10 6 0 -0.802724 -1.045650 1.009675 11 6 0 -0.487809 1.758891 0.453608 12 1 0 1.976772 2.347656 -0.547954 13 1 0 3.887488 0.799529 -0.862916 14 1 0 -0.402637 2.700529 -0.126429 15 8 0 -1.808656 -0.868049 -1.442312 16 16 0 -2.119692 -0.375470 -0.106279 17 8 0 -1.774911 1.258126 0.058771 18 1 0 -0.580262 2.001943 1.531643 19 1 0 -0.865374 -2.148119 1.012697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532538 0.7914467 0.6606023 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4719124006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003232 -0.000141 -0.001576 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766804579600E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498610 -0.000427996 0.000452075 2 6 0.000400373 0.000092923 -0.000526000 3 6 0.001212641 0.001306459 0.000226968 4 6 -0.000657021 -0.000982276 0.001111050 5 6 0.000859884 -0.000679919 -0.000697498 6 6 -0.000286393 0.000603746 -0.000269483 7 1 -0.000862921 0.000504117 -0.001007152 8 1 -0.000016443 0.000054623 -0.000084896 9 1 -0.000138819 0.000035737 0.000024593 10 6 -0.002847865 -0.000478407 -0.001949487 11 6 -0.001646618 -0.000117264 -0.001610287 12 1 0.000003723 0.000168386 0.000251497 13 1 0.000050519 -0.000044447 0.000128456 14 1 0.000466045 0.000075743 -0.000326372 15 8 -0.000829447 -0.000302402 -0.000358858 16 16 0.005421739 0.000479511 0.002142944 17 8 -0.000435399 -0.000488155 0.001858705 18 1 -0.000046633 0.000152516 0.000409257 19 1 -0.000148753 0.000047107 0.000224487 ------------------------------------------------------------------- Cartesian Forces: Max 0.005421739 RMS 0.001095201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014024818 RMS 0.002641716 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 15 DE= -4.50D-04 DEPred=-5.30D-04 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.5000D-01 4.9953D-01 Trust test= 8.51D-01 RLast= 1.67D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.01553 0.01600 0.01768 0.01957 Eigenvalues --- 0.01971 0.02075 0.02096 0.02133 0.02207 Eigenvalues --- 0.02911 0.04837 0.05268 0.06057 0.10473 Eigenvalues --- 0.11491 0.13123 0.15689 0.15989 0.15999 Eigenvalues --- 0.16000 0.16010 0.16690 0.19444 0.22000 Eigenvalues --- 0.22600 0.22928 0.24984 0.25454 0.28244 Eigenvalues --- 0.34129 0.34418 0.34767 0.34804 0.34888 Eigenvalues --- 0.34952 0.35063 0.35279 0.35683 0.37750 Eigenvalues --- 0.38462 0.39910 0.41381 0.41719 0.46754 Eigenvalues --- 0.47324 0.49271 0.74169 0.99654 1.19924 Eigenvalues --- 8.09256 RFO step: Lambda=-1.65542644D-04 EMin= 5.61260063D-03 Quartic linear search produced a step of -0.13360. Iteration 1 RMS(Cart)= 0.00636787 RMS(Int)= 0.00004801 Iteration 2 RMS(Cart)= 0.00005723 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64081 -0.00003 0.00011 -0.00107 -0.00096 2.63985 R2 2.64221 0.00102 -0.00005 0.00060 0.00054 2.64275 R3 2.05845 -0.00004 0.00001 -0.00010 -0.00009 2.05837 R4 2.65055 -0.00035 -0.00013 0.00018 0.00006 2.65060 R5 2.05639 0.00000 0.00003 -0.00006 -0.00003 2.05636 R6 2.66631 -0.00262 -0.00050 -0.00063 -0.00113 2.66518 R7 2.80416 0.00218 -0.00003 0.00160 0.00157 2.80573 R8 2.64465 0.00016 -0.00057 0.00247 0.00190 2.64655 R9 2.83134 -0.00200 -0.00035 0.00147 0.00112 2.83246 R10 2.64150 -0.00019 0.00005 -0.00079 -0.00074 2.64075 R11 2.05831 0.00005 -0.00005 0.00022 0.00017 2.05848 R12 2.05678 -0.00003 -0.00001 -0.00001 -0.00002 2.05677 R13 2.08716 -0.00059 0.00002 0.00015 0.00017 2.08733 R14 2.08673 0.00001 -0.00019 0.00096 0.00076 2.08750 R15 2.09613 0.00032 -0.00016 0.00061 0.00045 2.09658 R16 2.71443 -0.00436 -0.00347 0.00496 0.00149 2.71592 R17 2.09562 0.00044 -0.00033 0.00140 0.00107 2.09669 R18 2.75431 0.00035 0.00010 0.00010 0.00020 2.75452 R19 3.17044 -0.00129 0.00022 -0.00127 -0.00105 3.16939 A1 2.09863 0.00024 0.00003 -0.00012 -0.00010 2.09854 A2 2.09022 -0.00005 0.00000 0.00027 0.00027 2.09050 A3 2.09431 -0.00019 -0.00003 -0.00015 -0.00018 2.09413 A4 2.09595 -0.00065 -0.00030 0.00091 0.00061 2.09657 A5 2.09081 0.00047 0.00013 0.00016 0.00028 2.09109 A6 2.09640 0.00018 0.00017 -0.00107 -0.00089 2.09551 A7 2.08755 0.00023 0.00013 -0.00007 0.00004 2.08759 A8 2.11930 0.00288 0.00089 -0.00103 -0.00015 2.11915 A9 2.07621 -0.00313 -0.00101 0.00090 -0.00013 2.07608 A10 2.09229 0.00151 0.00036 -0.00094 -0.00057 2.09172 A11 2.09221 -0.00677 -0.00164 0.00391 0.00227 2.09448 A12 2.09848 0.00527 0.00119 -0.00303 -0.00183 2.09665 A13 2.09728 -0.00126 -0.00028 0.00069 0.00041 2.09769 A14 2.09728 0.00051 0.00009 -0.00085 -0.00077 2.09651 A15 2.08859 0.00076 0.00018 0.00021 0.00039 2.08898 A16 2.09455 -0.00008 0.00008 -0.00047 -0.00039 2.09416 A17 2.09622 -0.00005 -0.00005 -0.00008 -0.00013 2.09609 A18 2.09238 0.00012 -0.00003 0.00056 0.00053 2.09291 A19 1.94882 0.00097 -0.00035 0.00159 0.00123 1.95005 A20 1.96247 0.00049 -0.00037 0.00290 0.00253 1.96500 A21 1.85466 0.00001 -0.00007 0.00100 0.00092 1.85558 A22 1.97236 0.00209 0.00110 -0.00382 -0.00273 1.96963 A23 2.00149 -0.01025 -0.00125 0.00039 -0.00086 2.00063 A24 1.93770 0.00209 0.00020 0.00327 0.00347 1.94118 A25 1.79365 0.00642 0.00079 -0.00062 0.00017 1.79382 A26 1.90571 -0.00056 -0.00038 0.00164 0.00126 1.90696 A27 1.84307 0.00047 -0.00052 -0.00091 -0.00142 1.84164 A28 1.95561 0.00106 -0.00038 0.00343 0.00305 1.95866 A29 2.15392 -0.01402 -0.00064 -0.00004 -0.00068 2.15324 D1 -0.00911 -0.00032 0.00116 -0.00297 -0.00180 -0.01091 D2 3.12520 -0.00092 0.00118 -0.00264 -0.00146 3.12375 D3 3.13842 0.00017 0.00027 -0.00155 -0.00128 3.13714 D4 -0.01046 -0.00043 0.00028 -0.00122 -0.00093 -0.01139 D5 0.00342 0.00038 -0.00008 -0.00184 -0.00193 0.00149 D6 -3.12845 0.00023 -0.00057 -0.00316 -0.00372 -3.13218 D7 3.13906 -0.00011 0.00082 -0.00326 -0.00245 3.13661 D8 0.00719 -0.00026 0.00033 -0.00458 -0.00425 0.00294 D9 0.00184 -0.00042 -0.00078 0.00677 0.00599 0.00782 D10 3.12622 -0.00210 0.00128 -0.00741 -0.00613 3.12009 D11 -3.13245 0.00019 -0.00080 0.00643 0.00563 -3.12681 D12 -0.00806 -0.00150 0.00126 -0.00774 -0.00648 -0.01455 D13 0.01109 0.00111 -0.00067 -0.00583 -0.00649 0.00459 D14 -3.10892 0.00049 0.00252 -0.00278 -0.00024 -3.10916 D15 -3.11373 0.00270 -0.00268 0.00801 0.00533 -3.10840 D16 0.04946 0.00208 0.00051 0.01106 0.01158 0.06103 D17 1.89257 0.00199 -0.00068 0.01679 0.01611 1.90868 D18 -0.19038 0.00096 -0.00009 0.01241 0.01232 -0.17806 D19 -1.26612 0.00034 0.00137 0.00270 0.00407 -1.26205 D20 2.93412 -0.00068 0.00196 -0.00168 0.00028 2.93440 D21 -0.01682 -0.00105 0.00175 0.00106 0.00281 -0.01401 D22 3.11572 -0.00033 0.00094 0.00740 0.00833 3.12405 D23 3.10310 -0.00058 -0.00152 -0.00191 -0.00340 3.09970 D24 -0.04754 0.00014 -0.00233 0.00443 0.00212 -0.04542 D25 -2.79198 0.00292 -0.00591 0.01115 0.00523 -2.78675 D26 -0.74392 0.00555 -0.00497 0.00780 0.00283 -0.74109 D27 1.34313 0.00053 -0.00637 0.00933 0.00296 1.34609 D28 0.37128 0.00235 -0.00270 0.01418 0.01148 0.38276 D29 2.41934 0.00498 -0.00175 0.01083 0.00908 2.42843 D30 -1.77680 -0.00004 -0.00316 0.01236 0.00921 -1.76759 D31 0.00960 0.00029 -0.00138 0.00278 0.00141 0.01100 D32 3.14149 0.00044 -0.00089 0.00409 0.00320 -3.13850 D33 -3.12299 -0.00042 -0.00057 -0.00352 -0.00409 -3.12708 D34 0.00890 -0.00027 -0.00008 -0.00221 -0.00229 0.00661 D35 0.38839 -0.00096 0.00837 -0.02146 -0.01310 0.37530 D36 2.53578 0.00027 0.00956 -0.02641 -0.01684 2.51894 D37 -1.75066 0.00246 0.00927 -0.02519 -0.01592 -1.76658 D38 -1.53442 -0.00203 -0.00770 0.00099 -0.00670 -1.54112 Item Value Threshold Converged? Maximum Force 0.014025 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.031345 0.001800 NO RMS Displacement 0.006382 0.001200 NO Predicted change in Energy=-9.236818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686217 -1.106162 -0.078738 2 6 0 1.478849 -1.412431 0.553657 3 6 0 0.472563 -0.440888 0.657993 4 6 0 0.683767 0.842490 0.112623 5 6 0 1.891738 1.135451 -0.532633 6 6 0 2.893658 0.165462 -0.622522 7 1 0 -0.937224 -0.230270 2.272603 8 1 0 3.465401 -1.863670 -0.152907 9 1 0 1.318427 -2.409216 0.959642 10 6 0 -0.831560 -0.743215 1.300083 11 6 0 -0.368676 1.900115 0.255505 12 1 0 2.053203 2.120027 -0.969795 13 1 0 3.831842 0.398873 -1.122456 14 1 0 -0.264200 2.715367 -0.489716 15 8 0 -2.008711 -0.891924 -1.084085 16 16 0 -2.171178 -0.167237 0.170151 17 8 0 -1.712927 1.440663 0.037668 18 1 0 -0.365284 2.334748 1.276348 19 1 0 -0.965538 -1.821053 1.501528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396947 0.000000 3 C 2.426031 1.402638 0.000000 4 C 2.800655 2.431323 1.410352 0.000000 5 C 2.421166 2.800393 2.432384 1.400492 0.000000 6 C 1.398485 2.423805 2.805189 2.425372 1.397427 7 H 4.407415 3.192128 2.153792 2.905845 4.211599 8 H 1.089242 2.156209 3.411590 3.889897 3.408128 9 H 2.155697 1.088181 2.163514 3.419623 3.888474 10 C 3.795738 2.518529 1.484728 2.494140 3.782140 11 C 4.299045 3.804629 2.519916 1.498874 2.513035 12 H 3.406315 3.889608 3.421462 2.163120 1.089299 13 H 2.160309 3.409803 3.893579 3.410660 2.157416 14 H 4.845404 4.600604 3.438314 2.183832 2.673209 15 O 4.806139 3.887955 3.065125 3.419026 4.430333 16 S 4.953566 3.875601 2.702266 3.028790 4.324140 17 O 5.084519 4.312055 2.949814 2.471350 3.662241 18 H 4.794557 4.238450 2.964541 2.163700 3.131274 19 H 4.042724 2.653386 2.164380 3.426911 4.587238 6 7 8 9 10 6 C 0.000000 7 H 4.818092 0.000000 8 H 2.159816 5.285281 0.000000 9 H 3.407868 3.399945 2.478887 0.000000 10 C 4.289447 1.104568 4.672309 2.741150 0.000000 11 C 3.797734 2.988390 5.388231 4.681074 2.879687 12 H 2.155757 4.997969 4.304818 4.977616 4.655358 13 H 1.088395 5.887804 2.488656 4.305549 5.377767 14 H 4.061000 4.093916 5.915315 5.555780 3.935361 15 O 5.036301 3.585139 5.637134 4.189134 2.663092 16 S 5.137275 2.438630 5.895191 4.222216 1.844743 17 O 4.825207 2.896319 6.145732 4.986051 2.672045 18 H 4.351117 2.810509 5.860344 5.043845 3.113170 19 H 4.832310 1.768035 4.729925 2.419932 1.104656 11 12 13 14 15 11 C 0.000000 12 H 2.723090 0.000000 13 H 4.668711 2.479765 0.000000 14 H 1.109461 2.440340 4.748059 0.000000 15 O 3.504240 5.058069 5.981613 4.050820 0.000000 16 S 2.744129 4.937251 6.166650 3.518721 1.457627 17 O 1.437205 3.957304 5.759834 2.000454 2.605145 18 H 1.109521 3.307619 5.207470 1.809439 4.322488 19 H 3.969371 5.545480 5.901544 5.003602 2.938858 16 17 18 19 16 S 0.000000 17 O 1.677167 0.000000 18 H 3.277934 2.037119 0.000000 19 H 2.441566 3.652433 4.204960 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805924 -0.935371 -0.165854 2 6 0 1.591304 -1.424771 0.320610 3 6 0 0.508913 -0.554204 0.515379 4 6 0 0.651785 0.814877 0.208296 5 6 0 1.868770 1.293445 -0.292999 6 6 0 2.945864 0.421635 -0.473606 7 1 0 -1.003505 -0.717611 2.040080 8 1 0 3.644058 -1.615741 -0.311030 9 1 0 1.484950 -2.484859 0.542064 10 6 0 -0.802875 -1.047784 1.005284 11 6 0 -0.485391 1.760388 0.452140 12 1 0 1.978896 2.346957 -0.547082 13 1 0 3.890527 0.798891 -0.860767 14 1 0 -0.401227 2.696612 -0.137186 15 8 0 -1.825885 -0.862219 -1.446466 16 16 0 -2.115565 -0.376055 -0.103184 17 8 0 -1.775528 1.257409 0.067279 18 1 0 -0.574225 2.012492 1.528983 19 1 0 -0.864895 -2.150665 1.013878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534032 0.7902150 0.6598737 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3850770369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000322 -0.000534 0.000298 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768016524528E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325488 -0.000367261 0.000293494 2 6 0.000310119 -0.000108043 -0.000198446 3 6 0.000152908 0.000733969 -0.000455847 4 6 0.000011767 -0.000081535 0.001596885 5 6 0.000438501 -0.000522647 -0.000121698 6 6 -0.000314777 0.000554040 -0.000197422 7 1 -0.000171943 0.000242273 -0.000264116 8 1 0.000025147 0.000038226 -0.000064751 9 1 -0.000084297 -0.000012726 0.000099836 10 6 -0.001183627 -0.000379903 -0.001238374 11 6 -0.001905520 -0.000431951 -0.002040017 12 1 -0.000083961 0.000044346 0.000065713 13 1 0.000011755 -0.000064229 0.000032773 14 1 0.000427647 0.000140770 -0.000118099 15 8 0.000059411 -0.000128150 0.000191361 16 16 0.001929047 0.000540998 0.000441879 17 8 0.000546011 -0.000312105 0.001931638 18 1 0.000113781 -0.000146200 0.000020234 19 1 0.000043515 0.000260128 0.000024958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040017 RMS 0.000658262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006196205 RMS 0.001203603 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 15 16 DE= -1.21D-04 DEPred=-9.24D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 2.5227D-01 1.3824D-01 Trust test= 1.31D+00 RLast= 4.61D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.01397 0.01563 0.01844 0.01956 Eigenvalues --- 0.01968 0.02087 0.02099 0.02132 0.02211 Eigenvalues --- 0.02935 0.05004 0.05760 0.06421 0.10725 Eigenvalues --- 0.11328 0.11973 0.15576 0.15998 0.15999 Eigenvalues --- 0.16000 0.16120 0.16856 0.19704 0.22000 Eigenvalues --- 0.22621 0.22830 0.25064 0.25693 0.28102 Eigenvalues --- 0.34144 0.34416 0.34803 0.34861 0.34900 Eigenvalues --- 0.34965 0.35063 0.35429 0.35718 0.37596 Eigenvalues --- 0.39218 0.41094 0.41209 0.41632 0.47232 Eigenvalues --- 0.47978 0.49270 0.74171 0.99155 1.18029 Eigenvalues --- 6.62433 RFO step: Lambda=-1.23744140D-04 EMin= 3.76935346D-03 Quartic linear search produced a step of 0.44201. Iteration 1 RMS(Cart)= 0.01592403 RMS(Int)= 0.00029596 Iteration 2 RMS(Cart)= 0.00089280 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63985 -0.00014 -0.00042 -0.00081 -0.00124 2.63861 R2 2.64275 0.00059 0.00024 0.00061 0.00085 2.64360 R3 2.05837 0.00000 -0.00004 -0.00008 -0.00012 2.05825 R4 2.65060 -0.00004 0.00002 0.00020 0.00023 2.65083 R5 2.05636 0.00006 -0.00001 0.00018 0.00017 2.05653 R6 2.66518 -0.00147 -0.00050 -0.00214 -0.00264 2.66254 R7 2.80573 0.00049 0.00069 0.00064 0.00133 2.80706 R8 2.64655 -0.00015 0.00084 0.00126 0.00210 2.64864 R9 2.83246 -0.00102 0.00050 0.00116 0.00166 2.83412 R10 2.64075 -0.00025 -0.00033 -0.00082 -0.00115 2.63961 R11 2.05848 0.00000 0.00007 0.00010 0.00017 2.05865 R12 2.05677 -0.00002 -0.00001 -0.00003 -0.00004 2.05673 R13 2.08733 -0.00010 0.00008 0.00055 0.00062 2.08795 R14 2.08750 -0.00025 0.00034 0.00071 0.00105 2.08855 R15 2.09658 0.00022 0.00020 0.00167 0.00186 2.09844 R16 2.71592 -0.00279 0.00066 -0.00162 -0.00096 2.71497 R17 2.09669 -0.00004 0.00047 0.00031 0.00078 2.09747 R18 2.75452 -0.00009 0.00009 0.00065 0.00074 2.75526 R19 3.16939 -0.00089 -0.00046 0.00255 0.00208 3.17147 A1 2.09854 0.00001 -0.00004 -0.00068 -0.00072 2.09782 A2 2.09050 0.00007 0.00012 0.00045 0.00058 2.09107 A3 2.09413 -0.00008 -0.00008 0.00021 0.00013 2.09427 A4 2.09657 -0.00043 0.00027 0.00020 0.00047 2.09704 A5 2.09109 0.00032 0.00013 0.00028 0.00041 2.09150 A6 2.09551 0.00011 -0.00040 -0.00049 -0.00089 2.09462 A7 2.08759 0.00033 0.00002 0.00118 0.00119 2.08878 A8 2.11915 0.00109 -0.00007 -0.00260 -0.00268 2.11647 A9 2.07608 -0.00144 -0.00006 0.00137 0.00129 2.07737 A10 2.09172 0.00055 -0.00025 -0.00149 -0.00174 2.08998 A11 2.09448 -0.00284 0.00100 0.00667 0.00767 2.10215 A12 2.09665 0.00230 -0.00081 -0.00512 -0.00594 2.09071 A13 2.09769 -0.00048 0.00018 0.00095 0.00113 2.09882 A14 2.09651 0.00013 -0.00034 -0.00098 -0.00133 2.09518 A15 2.08898 0.00035 0.00017 0.00003 0.00020 2.08918 A16 2.09416 0.00002 -0.00017 -0.00016 -0.00034 2.09382 A17 2.09609 -0.00008 -0.00006 -0.00004 -0.00010 2.09599 A18 2.09291 0.00006 0.00023 0.00022 0.00045 2.09336 A19 1.95005 0.00010 0.00054 -0.00279 -0.00224 1.94781 A20 1.96500 0.00008 0.00112 -0.00137 -0.00026 1.96475 A21 1.85558 0.00008 0.00041 0.00003 0.00043 1.85601 A22 1.96963 0.00076 -0.00121 -0.00483 -0.00605 1.96358 A23 2.00063 -0.00445 -0.00038 0.00752 0.00714 2.00777 A24 1.94118 0.00076 0.00154 -0.00287 -0.00133 1.93985 A25 1.79382 0.00317 0.00007 0.00292 0.00300 1.79682 A26 1.90696 -0.00019 0.00056 0.00112 0.00167 1.90863 A27 1.84164 0.00012 -0.00063 -0.00345 -0.00407 1.83757 A28 1.95866 0.00047 0.00135 -0.00192 -0.00057 1.95809 A29 2.15324 -0.00620 -0.00030 0.00153 0.00123 2.15447 D1 -0.01091 -0.00013 -0.00080 -0.00045 -0.00124 -0.01216 D2 3.12375 -0.00041 -0.00064 -0.00201 -0.00265 3.12110 D3 3.13714 0.00011 -0.00057 0.00082 0.00026 3.13740 D4 -0.01139 -0.00017 -0.00041 -0.00073 -0.00114 -0.01253 D5 0.00149 0.00021 -0.00085 0.00070 -0.00016 0.00134 D6 -3.13218 0.00016 -0.00165 -0.00147 -0.00312 -3.13530 D7 3.13661 -0.00004 -0.00108 -0.00058 -0.00166 3.13495 D8 0.00294 -0.00009 -0.00188 -0.00275 -0.00462 -0.00168 D9 0.00782 -0.00026 0.00265 -0.00002 0.00263 0.01045 D10 3.12009 -0.00097 -0.00271 -0.00190 -0.00460 3.11550 D11 -3.12681 0.00002 0.00249 0.00153 0.00403 -3.12279 D12 -0.01455 -0.00069 -0.00287 -0.00034 -0.00320 -0.01774 D13 0.00459 0.00058 -0.00287 0.00025 -0.00262 0.00197 D14 -3.10916 0.00006 -0.00011 -0.00201 -0.00212 -3.11127 D15 -3.10840 0.00123 0.00235 0.00214 0.00451 -3.10389 D16 0.06103 0.00071 0.00512 -0.00012 0.00501 0.06605 D17 1.90868 0.00068 0.00712 0.00023 0.00735 1.91603 D18 -0.17806 0.00044 0.00545 0.00311 0.00856 -0.16950 D19 -1.26205 0.00000 0.00180 -0.00163 0.00017 -1.26188 D20 2.93440 -0.00024 0.00013 0.00125 0.00138 2.93578 D21 -0.01401 -0.00051 0.00124 -0.00001 0.00123 -0.01278 D22 3.12405 -0.00028 0.00368 -0.00010 0.00358 3.12763 D23 3.09970 -0.00008 -0.00150 0.00244 0.00095 3.10065 D24 -0.04542 0.00016 0.00094 0.00236 0.00330 -0.04212 D25 -2.78675 0.00136 0.00231 0.02776 0.03008 -2.75668 D26 -0.74109 0.00290 0.00125 0.03337 0.03462 -0.70647 D27 1.34609 0.00048 0.00131 0.03204 0.03334 1.37942 D28 0.38276 0.00087 0.00507 0.02543 0.03051 0.41327 D29 2.42843 0.00241 0.00402 0.03104 0.03506 2.46348 D30 -1.76759 -0.00001 0.00407 0.02971 0.03377 -1.73381 D31 0.01100 0.00011 0.00062 -0.00046 0.00016 0.01116 D32 -3.13850 0.00016 0.00141 0.00170 0.00312 -3.13538 D33 -3.12708 -0.00012 -0.00181 -0.00037 -0.00217 -3.12925 D34 0.00661 -0.00007 -0.00101 0.00179 0.00078 0.00739 D35 0.37530 -0.00036 -0.00579 -0.06048 -0.06628 0.30902 D36 2.51894 0.00026 -0.00745 -0.06018 -0.06762 2.45132 D37 -1.76658 0.00138 -0.00704 -0.05905 -0.06609 -1.83267 D38 -1.54112 0.00035 -0.00296 0.05084 0.04787 -1.49325 Item Value Threshold Converged? Maximum Force 0.006196 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.075394 0.001800 NO RMS Displacement 0.016060 0.001200 NO Predicted change in Energy=-7.479795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687864 -1.106177 -0.075999 2 6 0 1.481025 -1.413989 0.555212 3 6 0 0.473323 -0.443815 0.660255 4 6 0 0.680040 0.838644 0.114616 5 6 0 1.889069 1.133426 -0.530239 6 6 0 2.892991 0.166348 -0.619705 7 1 0 -0.943143 -0.239665 2.268884 8 1 0 3.468012 -1.862526 -0.150978 9 1 0 1.320392 -2.411641 0.959217 10 6 0 -0.832166 -0.754115 1.297378 11 6 0 -0.369943 1.900805 0.251009 12 1 0 2.048973 2.119293 -0.965285 13 1 0 3.832102 0.402599 -1.116514 14 1 0 -0.273992 2.694737 -0.519420 15 8 0 -2.005955 -0.863763 -1.095938 16 16 0 -2.173572 -0.167833 0.174260 17 8 0 -1.721507 1.445509 0.077565 18 1 0 -0.343879 2.362328 1.260104 19 1 0 -0.959270 -1.833034 1.500528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396294 0.000000 3 C 2.425899 1.402759 0.000000 4 C 2.801789 2.431061 1.408955 0.000000 5 C 2.420791 2.798933 2.430905 1.401601 0.000000 6 C 1.398933 2.423127 2.804530 2.426596 1.396820 7 H 4.408347 3.192537 2.153077 2.904882 4.212112 8 H 1.089181 2.155924 3.411598 3.890970 3.407730 9 H 2.155432 1.088270 2.163156 3.418736 3.887077 10 C 3.794828 2.517358 1.485434 2.494508 3.782606 11 C 4.301053 3.808737 2.525040 1.499751 2.510449 12 H 3.406269 3.888259 3.419734 2.163384 1.089389 13 H 2.160638 3.409138 3.892907 3.411937 2.157129 14 H 4.839025 4.595274 3.435203 2.181114 2.667704 15 O 4.809467 3.897188 3.067147 3.402675 4.413614 16 S 4.957487 3.879962 2.705256 3.026492 4.323730 17 O 5.096787 4.319847 2.954040 2.477314 3.674653 18 H 4.796579 4.252965 2.983635 2.163831 3.114737 19 H 4.039226 2.650332 2.165251 3.427237 4.586604 6 7 8 9 10 6 C 0.000000 7 H 4.819203 0.000000 8 H 2.160250 5.286558 0.000000 9 H 3.407651 3.399455 2.479179 0.000000 10 C 4.289435 1.104897 4.670957 2.737746 0.000000 11 C 3.796475 2.996997 5.390190 4.685721 2.890872 12 H 2.155409 4.997729 4.304840 4.976334 4.655865 13 H 1.088376 5.888666 2.489098 4.305495 5.377756 14 H 4.053714 4.102818 5.908214 5.550092 3.937879 15 O 5.028678 3.583448 5.644004 4.205255 2.667915 16 S 5.139272 2.430342 5.899595 4.225945 1.845126 17 O 4.839011 2.871854 6.158444 4.990798 2.667811 18 H 4.339740 2.854317 5.862683 5.064693 3.154683 19 H 4.830408 1.769027 4.725375 2.413434 1.105211 11 12 13 14 15 11 C 0.000000 12 H 2.716296 0.000000 13 H 4.666039 2.479810 0.000000 14 H 1.110448 2.434359 4.740299 0.000000 15 O 3.483338 5.035686 5.973860 3.999374 0.000000 16 S 2.745585 4.935524 6.169247 3.504840 1.458019 17 O 1.436699 3.969640 5.775471 2.003062 2.605909 18 H 1.109935 3.276762 5.189188 1.811652 4.326788 19 H 3.981226 5.545327 5.899510 5.005048 2.962545 16 17 18 19 16 S 0.000000 17 O 1.678269 0.000000 18 H 3.305835 2.033915 0.000000 19 H 2.450797 3.654405 4.247066 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811705 -0.928180 -0.164241 2 6 0 1.598628 -1.422980 0.318723 3 6 0 0.512157 -0.557350 0.513662 4 6 0 0.647082 0.811369 0.207786 5 6 0 1.864175 1.295880 -0.290629 6 6 0 2.945730 0.430334 -0.470001 7 1 0 -1.007416 -0.732867 2.028862 8 1 0 3.652885 -1.604598 -0.309808 9 1 0 1.495035 -2.484179 0.536568 10 6 0 -0.799230 -1.062408 0.995005 11 6 0 -0.490645 1.759034 0.446025 12 1 0 1.969795 2.350828 -0.541029 13 1 0 3.890285 0.813124 -0.851907 14 1 0 -0.413773 2.679092 -0.170965 15 8 0 -1.819035 -0.836417 -1.459927 16 16 0 -2.115501 -0.384204 -0.105885 17 8 0 -1.789055 1.248733 0.102766 18 1 0 -0.560420 2.039497 1.517672 19 1 0 -0.851257 -2.166357 1.004081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556758 0.7889644 0.6596178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3427947917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003017 0.000069 -0.001244 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769034178463E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176055 -0.000284732 0.000077734 2 6 0.000404961 -0.000411923 -0.000089025 3 6 -0.001295328 0.000105189 -0.000622467 4 6 0.000318785 0.000738767 0.001163320 5 6 0.000181723 -0.000302476 0.000157332 6 6 -0.000179149 0.000497167 0.000063714 7 1 0.000050372 -0.000005929 0.000096742 8 1 0.000064846 0.000057508 -0.000038246 9 1 -0.000006168 0.000009707 0.000165672 10 6 -0.000990114 0.000187294 -0.001042242 11 6 -0.001373397 -0.000431919 -0.002103684 12 1 -0.000073413 -0.000026988 -0.000038491 13 1 -0.000033145 -0.000108783 -0.000084501 14 1 0.000205789 0.000029961 0.000250029 15 8 0.000085878 -0.000034306 0.000611047 16 16 0.002521432 0.000476976 0.000236966 17 8 0.000576019 -0.001145112 0.001822651 18 1 0.000032343 -0.000213318 -0.000138069 19 1 -0.000315379 0.000862916 -0.000488483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521432 RMS 0.000686817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008185894 RMS 0.001796905 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 DE= -1.02D-04 DEPred=-7.48D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.5227D-01 4.5233D-01 Trust test= 1.36D+00 RLast= 1.51D-01 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.01325 0.01568 0.01840 0.01955 Eigenvalues --- 0.01976 0.02088 0.02100 0.02134 0.02222 Eigenvalues --- 0.02917 0.05120 0.05762 0.06294 0.10698 Eigenvalues --- 0.11246 0.11813 0.15601 0.16000 0.16000 Eigenvalues --- 0.16004 0.16144 0.16823 0.20403 0.22001 Eigenvalues --- 0.22622 0.22839 0.24989 0.25861 0.28348 Eigenvalues --- 0.34228 0.34498 0.34803 0.34881 0.34944 Eigenvalues --- 0.35038 0.35063 0.35659 0.35692 0.37900 Eigenvalues --- 0.39294 0.41061 0.41526 0.42810 0.47245 Eigenvalues --- 0.48729 0.50656 0.76040 0.98741 1.17533 Eigenvalues --- 6.55055 RFO step: Lambda=-8.39114555D-05 EMin= 2.69936196D-03 Quartic linear search produced a step of 0.46530. Iteration 1 RMS(Cart)= 0.01212634 RMS(Int)= 0.00018214 Iteration 2 RMS(Cart)= 0.00061803 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00028 -0.00057 -0.00084 -0.00141 2.63720 R2 2.64360 0.00084 0.00039 0.00107 0.00147 2.64507 R3 2.05825 0.00001 -0.00005 -0.00003 -0.00009 2.05817 R4 2.65083 0.00025 0.00011 0.00167 0.00178 2.65261 R5 2.05653 0.00005 0.00008 0.00014 0.00022 2.05675 R6 2.66254 -0.00173 -0.00123 0.00026 -0.00097 2.66157 R7 2.80706 0.00027 0.00062 0.00050 0.00112 2.80819 R8 2.64864 -0.00056 0.00098 0.00114 0.00212 2.65076 R9 2.83412 -0.00231 0.00077 0.00005 0.00082 2.83494 R10 2.63961 -0.00003 -0.00053 -0.00108 -0.00161 2.63799 R11 2.05865 -0.00002 0.00008 0.00002 0.00010 2.05874 R12 2.05673 -0.00001 -0.00002 -0.00004 -0.00006 2.05668 R13 2.08795 0.00008 0.00029 0.00051 0.00080 2.08875 R14 2.08855 -0.00090 0.00049 -0.00106 -0.00057 2.08798 R15 2.09844 -0.00013 0.00087 -0.00028 0.00059 2.09903 R16 2.71497 -0.00309 -0.00045 0.00008 -0.00037 2.71460 R17 2.09747 -0.00021 0.00036 -0.00018 0.00018 2.09765 R18 2.75526 -0.00051 0.00034 0.00003 0.00038 2.75563 R19 3.17147 -0.00108 0.00097 -0.00219 -0.00122 3.17025 A1 2.09782 0.00015 -0.00033 -0.00011 -0.00044 2.09738 A2 2.09107 0.00002 0.00027 0.00080 0.00107 2.09214 A3 2.09427 -0.00017 0.00006 -0.00069 -0.00063 2.09363 A4 2.09704 -0.00080 0.00022 -0.00026 -0.00004 2.09699 A5 2.09150 0.00045 0.00019 0.00074 0.00093 2.09243 A6 2.09462 0.00034 -0.00041 -0.00047 -0.00088 2.09374 A7 2.08878 0.00021 0.00055 0.00046 0.00101 2.08979 A8 2.11647 0.00246 -0.00125 -0.00098 -0.00223 2.11423 A9 2.07737 -0.00269 0.00060 0.00052 0.00111 2.07848 A10 2.08998 0.00129 -0.00081 -0.00087 -0.00168 2.08829 A11 2.10215 -0.00553 0.00357 0.00214 0.00570 2.10786 A12 2.09071 0.00426 -0.00276 -0.00114 -0.00390 2.08680 A13 2.09882 -0.00096 0.00053 0.00042 0.00095 2.09977 A14 2.09518 0.00043 -0.00062 -0.00080 -0.00142 2.09377 A15 2.08918 0.00053 0.00009 0.00038 0.00047 2.08965 A16 2.09382 0.00011 -0.00016 0.00037 0.00021 2.09403 A17 2.09599 -0.00013 -0.00004 -0.00086 -0.00090 2.09509 A18 2.09336 0.00002 0.00021 0.00048 0.00069 2.09405 A19 1.94781 -0.00005 -0.00104 0.00096 -0.00008 1.94773 A20 1.96475 0.00054 -0.00012 0.00262 0.00250 1.96725 A21 1.85601 0.00002 0.00020 0.00089 0.00109 1.85710 A22 1.96358 0.00170 -0.00281 -0.00022 -0.00305 1.96054 A23 2.00777 -0.00789 0.00332 0.00080 0.00413 2.01190 A24 1.93985 0.00164 -0.00062 -0.00016 -0.00078 1.93907 A25 1.79682 0.00435 0.00140 0.00264 0.00404 1.80086 A26 1.90863 -0.00053 0.00078 0.00037 0.00114 1.90978 A27 1.83757 0.00092 -0.00189 -0.00345 -0.00534 1.83223 A28 1.95809 0.00070 -0.00026 0.00413 0.00387 1.96196 A29 2.15447 -0.00819 0.00057 0.00054 0.00111 2.15558 D1 -0.01216 -0.00015 -0.00058 0.00107 0.00049 -0.01166 D2 3.12110 -0.00034 -0.00123 0.00221 0.00098 3.12208 D3 3.13740 0.00007 0.00012 0.00108 0.00120 3.13860 D4 -0.01253 -0.00012 -0.00053 0.00221 0.00168 -0.01085 D5 0.00134 0.00017 -0.00007 -0.00059 -0.00066 0.00068 D6 -3.13530 0.00025 -0.00145 0.00142 -0.00003 -3.13533 D7 3.13495 -0.00005 -0.00077 -0.00059 -0.00136 3.13360 D8 -0.00168 0.00002 -0.00215 0.00142 -0.00073 -0.00241 D9 0.01045 -0.00021 0.00122 -0.00112 0.00010 0.01056 D10 3.11550 -0.00089 -0.00214 -0.00111 -0.00324 3.11225 D11 -3.12279 -0.00002 0.00187 -0.00226 -0.00039 -3.12318 D12 -0.01774 -0.00070 -0.00149 -0.00225 -0.00374 -0.02148 D13 0.00197 0.00055 -0.00122 0.00069 -0.00053 0.00144 D14 -3.11127 -0.00030 -0.00098 -0.00463 -0.00562 -3.11690 D15 -3.10389 0.00111 0.00210 0.00071 0.00282 -3.10107 D16 0.06605 0.00026 0.00233 -0.00460 -0.00227 0.06377 D17 1.91603 0.00023 0.00342 0.00130 0.00472 1.92075 D18 -0.16950 -0.00013 0.00398 -0.00233 0.00165 -0.16785 D19 -1.26188 -0.00039 0.00008 0.00131 0.00139 -1.26048 D20 2.93578 -0.00075 0.00064 -0.00232 -0.00168 2.93410 D21 -0.01278 -0.00054 0.00057 -0.00021 0.00036 -0.01242 D22 3.12763 -0.00040 0.00167 -0.00108 0.00059 3.12822 D23 3.10065 0.00015 0.00044 0.00512 0.00555 3.10620 D24 -0.04212 0.00028 0.00153 0.00425 0.00577 -0.03635 D25 -2.75668 0.00209 0.01400 0.01362 0.02763 -2.72905 D26 -0.70647 0.00345 0.01611 0.01750 0.03361 -0.67286 D27 1.37942 0.00031 0.01551 0.01342 0.02893 1.40836 D28 0.41327 0.00129 0.01420 0.00830 0.02251 0.43578 D29 2.46348 0.00265 0.01631 0.01218 0.02848 2.49197 D30 -1.73381 -0.00049 0.01572 0.00810 0.02381 -1.71000 D31 0.01116 0.00017 0.00008 0.00017 0.00024 0.01140 D32 -3.13538 0.00009 0.00145 -0.00184 -0.00039 -3.13578 D33 -3.12925 0.00004 -0.00101 0.00103 0.00002 -3.12924 D34 0.00739 -0.00004 0.00036 -0.00098 -0.00061 0.00677 D35 0.30902 -0.00022 -0.03084 -0.02468 -0.05553 0.25349 D36 2.45132 0.00042 -0.03146 -0.02264 -0.05408 2.39724 D37 -1.83267 0.00195 -0.03075 -0.02246 -0.05321 -1.88588 D38 -1.49325 0.00063 0.02228 0.01868 0.04096 -1.45229 Item Value Threshold Converged? Maximum Force 0.008186 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.060095 0.001800 NO RMS Displacement 0.012122 0.001200 NO Predicted change in Energy=-5.857185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688044 -1.106926 -0.075401 2 6 0 1.482062 -1.415683 0.555335 3 6 0 0.473520 -0.445192 0.661926 4 6 0 0.678448 0.837905 0.118443 5 6 0 1.888756 1.133287 -0.526173 6 6 0 2.892532 0.167424 -0.617070 7 1 0 -0.948078 -0.247018 2.267829 8 1 0 3.468567 -1.862547 -0.153100 9 1 0 1.320988 -2.413604 0.958813 10 6 0 -0.832778 -0.760967 1.296079 11 6 0 -0.370907 1.902310 0.246685 12 1 0 2.047819 2.120168 -0.959355 13 1 0 3.831628 0.404085 -1.113649 14 1 0 -0.283289 2.678637 -0.542888 15 8 0 -1.998613 -0.847860 -1.101451 16 16 0 -2.171816 -0.169048 0.177461 17 8 0 -1.726382 1.446927 0.109366 18 1 0 -0.330276 2.385271 1.245317 19 1 0 -0.959858 -1.840038 1.496785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395547 0.000000 3 C 2.426038 1.403699 0.000000 4 C 2.803287 2.432145 1.408442 0.000000 5 C 2.420869 2.798626 2.430241 1.402721 0.000000 6 C 1.399710 2.422847 2.804060 2.427487 1.395966 7 H 4.410392 3.194369 2.153866 2.905599 4.214181 8 H 1.089136 2.155868 3.412253 3.892421 3.407346 9 H 2.155423 1.088387 2.163559 3.419267 3.886898 10 C 3.794316 2.517110 1.486028 2.495401 3.783590 11 C 4.303071 3.812851 2.529080 1.500183 2.508941 12 H 3.406669 3.888008 3.418778 2.163567 1.089441 13 H 2.160762 3.408448 3.892406 3.413032 2.156760 14 H 4.835064 4.591951 3.432586 2.179585 2.665739 15 O 4.804649 3.896469 3.063182 3.390664 4.400855 16 S 4.955986 3.879139 2.703473 3.023482 4.321970 17 O 5.103280 4.322909 2.953813 2.480766 3.683953 18 H 4.801040 4.267071 2.999659 2.163726 3.103183 19 H 4.039358 2.651297 2.167292 3.428593 4.587768 6 7 8 9 10 6 C 0.000000 7 H 4.821275 0.000000 8 H 2.160525 5.289384 0.000000 9 H 3.408058 3.399453 2.480344 0.000000 10 C 4.289521 1.105321 4.670671 2.735630 0.000000 11 C 3.795515 3.006287 5.392173 4.690069 2.899585 12 H 2.154973 4.999368 4.304717 4.976217 4.656797 13 H 1.088347 5.891003 2.488391 4.305552 5.377808 14 H 4.049387 4.111147 5.903449 5.546145 3.938859 15 O 5.018838 3.580040 5.640835 4.209038 2.667373 16 S 5.137326 2.423479 5.898401 4.224716 1.842470 17 O 4.847598 2.852047 6.165145 4.991165 2.661130 18 H 4.332877 2.890702 5.867771 5.083105 3.186518 19 H 4.831065 1.769847 4.725841 2.412603 1.104910 11 12 13 14 15 11 C 0.000000 12 H 2.711499 0.000000 13 H 4.664384 2.480065 0.000000 14 H 1.110759 2.432980 4.736232 0.000000 15 O 3.468477 5.020258 5.963156 3.961125 0.000000 16 S 2.745649 4.933374 6.167397 3.492098 1.458219 17 O 1.436504 3.979951 5.785738 2.006256 2.608876 18 H 1.110031 3.253643 5.177959 1.812718 4.329411 19 H 3.989333 5.546347 5.899897 5.003642 2.968883 16 17 18 19 16 S 0.000000 17 O 1.677625 0.000000 18 H 3.325076 2.029775 0.000000 19 H 2.449830 3.649196 4.279351 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813430 -0.925035 -0.162054 2 6 0 1.601321 -1.422145 0.318805 3 6 0 0.512304 -0.558042 0.513073 4 6 0 0.643683 0.810819 0.208658 5 6 0 1.862015 1.297488 -0.287775 6 6 0 2.944978 0.434887 -0.466183 7 1 0 -1.013765 -0.740671 2.022013 8 1 0 3.656319 -1.599070 -0.308450 9 1 0 1.498601 -2.483569 0.536549 10 6 0 -0.799237 -1.069694 0.988835 11 6 0 -0.494899 1.760578 0.436992 12 1 0 1.965403 2.353054 -0.536720 13 1 0 3.889475 0.819220 -0.846592 14 1 0 -0.424178 2.665797 -0.202824 15 8 0 -1.809337 -0.823093 -1.467537 16 16 0 -2.113219 -0.389211 -0.108932 17 8 0 -1.798053 1.241523 0.127290 18 1 0 -0.553362 2.065487 1.502722 19 1 0 -0.849440 -2.173439 0.996084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566349 0.7892176 0.6600052 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3667091240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 0.000367 -0.000766 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769875577391E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017692 0.000023648 -0.000107639 2 6 0.000016213 -0.000077457 0.000130053 3 6 -0.001575837 -0.000287027 -0.000523150 4 6 0.000539754 0.000534707 0.000658205 5 6 -0.000308315 -0.000079432 0.000445669 6 6 -0.000039817 0.000062159 0.000161766 7 1 0.000355871 -0.000205790 0.000282568 8 1 0.000062154 0.000045109 0.000000628 9 1 0.000012759 0.000063623 0.000104493 10 6 -0.000460068 0.000552484 -0.000704693 11 6 -0.001048078 -0.000550305 -0.001778495 12 1 -0.000030732 -0.000049503 -0.000069350 13 1 -0.000016649 -0.000075471 -0.000093750 14 1 0.000052160 -0.000049370 0.000377022 15 8 0.000123560 0.000099895 0.000616242 16 16 0.001695012 0.000574003 -0.000238776 17 8 0.000661698 -0.001275413 0.001374948 18 1 0.000103931 -0.000107939 -0.000119998 19 1 -0.000125924 0.000802079 -0.000515743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778495 RMS 0.000574557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005883474 RMS 0.001292472 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -8.41D-05 DEPred=-5.86D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.2426D-01 3.7336D-01 Trust test= 1.44D+00 RLast= 1.24D-01 DXMaxT set to 3.73D-01 ITU= 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.01443 0.01562 0.01833 0.01956 Eigenvalues --- 0.01978 0.02088 0.02102 0.02133 0.02216 Eigenvalues --- 0.02900 0.05078 0.05672 0.06149 0.10659 Eigenvalues --- 0.11361 0.12245 0.15481 0.16000 0.16001 Eigenvalues --- 0.16008 0.16248 0.16870 0.20458 0.22001 Eigenvalues --- 0.22612 0.22982 0.24929 0.25886 0.27670 Eigenvalues --- 0.34304 0.34571 0.34803 0.34879 0.34960 Eigenvalues --- 0.34970 0.35065 0.35561 0.35719 0.38186 Eigenvalues --- 0.39513 0.41148 0.41611 0.43257 0.47250 Eigenvalues --- 0.48675 0.53217 0.76884 0.99515 1.21134 Eigenvalues --- 4.52014 RFO step: Lambda=-1.13064419D-04 EMin= 1.67494954D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04036071 RMS(Int)= 0.00179834 Iteration 2 RMS(Cart)= 0.00530241 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00002152 RMS(Int)= 0.00001986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00033 -0.00282 0.00017 -0.00266 2.63454 R2 2.64507 0.00036 0.00293 -0.00129 0.00164 2.64670 R3 2.05817 0.00001 -0.00017 -0.00009 -0.00026 2.05791 R4 2.65261 -0.00013 0.00355 -0.00162 0.00194 2.65455 R5 2.05675 -0.00002 0.00044 -0.00053 -0.00009 2.05666 R6 2.66157 -0.00146 -0.00194 -0.00120 -0.00314 2.65843 R7 2.80819 -0.00044 0.00225 -0.00227 -0.00002 2.80817 R8 2.65076 -0.00080 0.00423 -0.00043 0.00381 2.65456 R9 2.83494 -0.00202 0.00163 -0.00059 0.00104 2.83598 R10 2.63799 0.00010 -0.00323 0.00028 -0.00295 2.63504 R11 2.05874 -0.00002 0.00019 0.00009 0.00029 2.05903 R12 2.05668 0.00001 -0.00011 0.00017 0.00006 2.05674 R13 2.08875 0.00012 0.00160 -0.00015 0.00146 2.09021 R14 2.08798 -0.00086 -0.00114 -0.00035 -0.00149 2.08649 R15 2.09903 -0.00030 0.00118 -0.00048 0.00070 2.09973 R16 2.71460 -0.00232 -0.00074 0.00155 0.00081 2.71541 R17 2.09765 -0.00015 0.00036 0.00105 0.00141 2.09906 R18 2.75563 -0.00057 0.00076 0.00023 0.00099 2.75663 R19 3.17025 -0.00112 -0.00244 0.00126 -0.00118 3.16907 A1 2.09738 0.00009 -0.00088 -0.00035 -0.00124 2.09614 A2 2.09214 0.00002 0.00214 0.00008 0.00222 2.09436 A3 2.09363 -0.00011 -0.00127 0.00028 -0.00098 2.09265 A4 2.09699 -0.00055 -0.00008 0.00106 0.00098 2.09797 A5 2.09243 0.00031 0.00185 -0.00062 0.00123 2.09366 A6 2.09374 0.00024 -0.00176 -0.00043 -0.00220 2.09154 A7 2.08979 0.00007 0.00203 -0.00053 0.00150 2.09130 A8 2.11423 0.00182 -0.00447 -0.00311 -0.00759 2.10665 A9 2.07848 -0.00189 0.00222 0.00392 0.00613 2.08461 A10 2.08829 0.00112 -0.00336 -0.00004 -0.00341 2.08488 A11 2.10786 -0.00432 0.01140 0.00441 0.01580 2.12365 A12 2.08680 0.00320 -0.00781 -0.00449 -0.01231 2.07449 A13 2.09977 -0.00075 0.00189 0.00057 0.00247 2.10224 A14 2.09377 0.00038 -0.00284 0.00051 -0.00233 2.09144 A15 2.08965 0.00037 0.00094 -0.00108 -0.00014 2.08951 A16 2.09403 0.00002 0.00041 -0.00072 -0.00031 2.09372 A17 2.09509 -0.00006 -0.00181 0.00054 -0.00127 2.09383 A18 2.09405 0.00004 0.00139 0.00018 0.00157 2.09562 A19 1.94773 -0.00039 -0.00016 -0.00450 -0.00467 1.94305 A20 1.96725 0.00016 0.00500 -0.00538 -0.00039 1.96686 A21 1.85710 0.00007 0.00218 -0.00195 0.00022 1.85732 A22 1.96054 0.00143 -0.00609 -0.00310 -0.00926 1.95128 A23 2.01190 -0.00588 0.00825 0.00624 0.01450 2.02640 A24 1.93907 0.00113 -0.00155 -0.00027 -0.00181 1.93726 A25 1.80086 0.00293 0.00809 -0.00149 0.00661 1.80747 A26 1.90978 -0.00045 0.00228 -0.00078 0.00149 1.91127 A27 1.83223 0.00099 -0.01068 -0.00069 -0.01134 1.82089 A28 1.96196 0.00034 0.00774 -0.00288 0.00486 1.96682 A29 2.15558 -0.00535 0.00222 0.00096 0.00318 2.15875 D1 -0.01166 -0.00008 0.00099 -0.00016 0.00084 -0.01082 D2 3.12208 -0.00013 0.00195 0.00135 0.00331 3.12538 D3 3.13860 0.00001 0.00240 -0.00190 0.00051 3.13910 D4 -0.01085 -0.00003 0.00337 -0.00039 0.00298 -0.00787 D5 0.00068 0.00008 -0.00132 -0.00092 -0.00223 -0.00155 D6 -3.13533 0.00016 -0.00006 -0.00131 -0.00138 -3.13671 D7 3.13360 -0.00002 -0.00271 0.00082 -0.00188 3.13171 D8 -0.00241 0.00007 -0.00146 0.00043 -0.00104 -0.00344 D9 0.01056 -0.00010 0.00021 0.00120 0.00141 0.01196 D10 3.11225 -0.00037 -0.00649 0.00941 0.00290 3.11516 D11 -3.12318 -0.00005 -0.00078 -0.00031 -0.00108 -3.12425 D12 -0.02148 -0.00032 -0.00747 0.00790 0.00042 -0.02106 D13 0.00144 0.00028 -0.00106 -0.00118 -0.00224 -0.00080 D14 -3.11690 -0.00032 -0.01125 0.00528 -0.00601 -3.12291 D15 -3.10107 0.00046 0.00564 -0.00905 -0.00341 -3.10448 D16 0.06377 -0.00014 -0.00455 -0.00260 -0.00718 0.05659 D17 1.92075 -0.00034 0.00945 -0.02869 -0.01924 1.90151 D18 -0.16785 -0.00027 0.00329 -0.01926 -0.01597 -0.18382 D19 -1.26048 -0.00057 0.00279 -0.02064 -0.01785 -1.27833 D20 2.93410 -0.00049 -0.00336 -0.01121 -0.01458 2.91952 D21 -0.01242 -0.00029 0.00073 0.00011 0.00084 -0.01157 D22 3.12822 -0.00028 0.00117 0.00166 0.00284 3.13106 D23 3.10620 0.00021 0.01110 -0.00615 0.00489 3.11109 D24 -0.03635 0.00022 0.01154 -0.00461 0.00689 -0.02946 D25 -2.72905 0.00140 0.05526 0.03222 0.08752 -2.64153 D26 -0.67286 0.00213 0.06721 0.03239 0.09960 -0.57327 D27 1.40836 0.00012 0.05787 0.03569 0.09355 1.50191 D28 0.43578 0.00083 0.04501 0.03862 0.08365 0.51943 D29 2.49197 0.00155 0.05697 0.03878 0.09573 2.58769 D30 -1.71000 -0.00046 0.04762 0.04208 0.08968 -1.62032 D31 0.01140 0.00010 0.00048 0.00093 0.00140 0.01280 D32 -3.13578 0.00002 -0.00079 0.00133 0.00054 -3.13523 D33 -3.12924 0.00009 0.00004 -0.00061 -0.00060 -3.12983 D34 0.00677 0.00001 -0.00123 -0.00021 -0.00145 0.00532 D35 0.25349 -0.00025 -0.11107 -0.05294 -0.16409 0.08940 D36 2.39724 0.00019 -0.10816 -0.05423 -0.16232 2.23492 D37 -1.88588 0.00124 -0.10643 -0.05596 -0.16238 -2.04826 D38 -1.45229 0.00064 0.08191 0.04405 0.12596 -1.32633 Item Value Threshold Converged? Maximum Force 0.005883 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.181067 0.001800 NO RMS Displacement 0.041400 0.001200 NO Predicted change in Energy=-4.083911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692961 -1.105982 -0.067167 2 6 0 1.485806 -1.419801 0.555666 3 6 0 0.472023 -0.453025 0.659785 4 6 0 0.671648 0.830909 0.120623 5 6 0 1.887032 1.131257 -0.516490 6 6 0 2.895162 0.171866 -0.603667 7 1 0 -0.940340 -0.289039 2.274002 8 1 0 3.477474 -1.857357 -0.143962 9 1 0 1.325441 -2.418100 0.958361 10 6 0 -0.831313 -0.785353 1.291544 11 6 0 -0.373516 1.902398 0.229021 12 1 0 2.044388 2.120649 -0.944923 13 1 0 3.836688 0.413108 -1.093467 14 1 0 -0.318256 2.619900 -0.617588 15 8 0 -2.009562 -0.780926 -1.115125 16 16 0 -2.192222 -0.157001 0.190742 17 8 0 -1.739707 1.457730 0.205182 18 1 0 -0.280491 2.453483 1.188956 19 1 0 -0.952848 -1.867585 1.473458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394141 0.000000 3 C 2.426392 1.404725 0.000000 4 C 2.805801 2.432655 1.406780 0.000000 5 C 2.420052 2.796140 2.428131 1.404735 0.000000 6 C 1.400576 2.421517 2.803285 2.429599 1.394403 7 H 4.398789 3.180799 2.151129 2.913731 4.218781 8 H 1.089001 2.155847 3.413341 3.894796 3.405891 9 H 2.154872 1.088339 2.163098 3.418378 3.884392 10 C 3.790700 2.512585 1.486017 2.498450 3.785734 11 C 4.305968 3.821097 2.539392 1.500736 2.502104 12 H 3.406207 3.885688 3.416316 2.164078 1.089593 13 H 2.160796 3.406735 3.891664 3.415560 2.156339 14 H 4.822094 4.577155 3.420393 2.173788 2.662626 15 O 4.828830 3.926487 3.068564 3.363625 4.381581 16 S 4.983181 3.905858 2.721366 3.030286 4.335908 17 O 5.127898 4.336699 2.957938 2.492928 3.712227 18 H 4.805107 4.303858 3.048621 2.163481 3.058592 19 H 4.030570 2.643839 2.166403 3.427976 4.584525 6 7 8 9 10 6 C 0.000000 7 H 4.817104 0.000000 8 H 2.160592 5.274775 0.000000 9 H 3.407621 3.376030 2.482095 0.000000 10 C 4.288906 1.106091 4.666424 2.725521 0.000000 11 C 3.791092 3.050514 5.394905 4.699479 2.926182 12 H 2.153608 5.007661 4.303464 4.973894 4.660074 13 H 1.088380 5.886667 2.487088 4.304893 5.377251 14 H 4.039694 4.148518 5.888779 5.528725 3.937482 15 O 5.022521 3.587669 5.675335 4.254636 2.679617 16 S 5.159527 2.434053 5.928633 4.251560 1.859749 17 O 4.877469 2.823155 6.191178 4.998447 2.652694 18 H 4.301634 3.022277 5.872164 5.134639 3.286943 19 H 4.825039 1.769982 4.716345 2.399790 1.104124 11 12 13 14 15 11 C 0.000000 12 H 2.696672 0.000000 13 H 4.657551 2.479939 0.000000 14 H 1.111129 2.436901 4.728631 0.000000 15 O 3.418129 4.988248 5.966978 3.830624 0.000000 16 S 2.747778 4.942296 6.190474 3.446204 1.458744 17 O 1.436933 4.010185 5.820130 2.011992 2.612970 18 H 1.110776 3.173212 5.130667 1.814585 4.331268 19 H 4.012110 5.544186 5.893244 4.991263 2.999706 16 17 18 19 16 S 0.000000 17 O 1.677001 0.000000 18 H 3.386115 2.022041 0.000000 19 H 2.471337 3.644913 4.382310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830228 -0.910866 -0.160849 2 6 0 1.619785 -1.421463 0.305783 3 6 0 0.520265 -0.568651 0.498193 4 6 0 0.638355 0.802147 0.204938 5 6 0 1.859037 1.302694 -0.277419 6 6 0 2.951255 0.453683 -0.452345 7 1 0 -0.996662 -0.802527 2.005374 8 1 0 3.681144 -1.574661 -0.306593 9 1 0 1.523850 -2.484754 0.517184 10 6 0 -0.784718 -1.106316 0.963151 11 6 0 -0.501857 1.754541 0.417228 12 1 0 1.954332 2.361598 -0.515861 13 1 0 3.895901 0.849185 -0.820849 14 1 0 -0.458652 2.613346 -0.286473 15 8 0 -1.810117 -0.763341 -1.488639 16 16 0 -2.126203 -0.397514 -0.112341 17 8 0 -1.819532 1.218551 0.214191 18 1 0 -0.516370 2.131451 1.462002 19 1 0 -0.821210 -2.209706 0.946177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9671205 0.7830654 0.6566021 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1320966714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007766 -0.000653 -0.001946 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769261755676E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379269 0.000222165 -0.000303996 2 6 0.000007134 -0.000083812 0.000362079 3 6 -0.003336385 -0.000579353 -0.000558323 4 6 0.000856867 0.000525131 0.000015167 5 6 -0.000883557 0.000509892 0.000733892 6 6 0.000277943 -0.000417722 0.000077764 7 1 -0.000050872 -0.000344635 -0.000400443 8 1 0.000046767 -0.000023740 0.000052450 9 1 0.000069818 -0.000042865 0.000028141 10 6 -0.003844446 0.002524851 -0.002730100 11 6 -0.001236510 -0.000722291 -0.001466028 12 1 0.000012031 -0.000096280 -0.000138143 13 1 -0.000048177 -0.000004592 -0.000095808 14 1 -0.000108138 0.000139031 0.000445231 15 8 -0.000314042 0.000377738 0.001186635 16 16 0.008383711 -0.001117840 0.003329482 17 8 0.000744977 -0.001851430 0.000842182 18 1 -0.000136600 -0.000259720 -0.000236447 19 1 -0.000819790 0.001245473 -0.001143734 ------------------------------------------------------------------- Cartesian Forces: Max 0.008383711 RMS 0.001573120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026957138 RMS 0.005709957 Search for a local minimum. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 18 DE= 6.14D-05 DEPred=-4.08D-05 R=-1.50D+00 Trust test=-1.50D+00 RLast= 3.85D-01 DXMaxT set to 1.87D-01 ITU= -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52216. Iteration 1 RMS(Cart)= 0.02242024 RMS(Int)= 0.00049499 Iteration 2 RMS(Cart)= 0.00139991 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00176 0.00139 0.00000 0.00139 2.63593 R2 2.64670 0.00184 -0.00085 0.00000 -0.00085 2.64585 R3 2.05791 0.00005 0.00013 0.00000 0.00013 2.05805 R4 2.65455 -0.00028 -0.00101 0.00000 -0.00101 2.65353 R5 2.05666 0.00004 0.00005 0.00000 0.00005 2.05671 R6 2.65843 -0.00523 0.00164 0.00000 0.00164 2.66007 R7 2.80817 0.00155 0.00001 0.00000 0.00001 2.80818 R8 2.65456 -0.00205 -0.00199 0.00000 -0.00199 2.65258 R9 2.83598 -0.00726 -0.00055 0.00000 -0.00055 2.83543 R10 2.63504 0.00106 0.00154 0.00000 0.00154 2.63658 R11 2.05903 -0.00003 -0.00015 0.00000 -0.00015 2.05888 R12 2.05674 0.00000 -0.00003 0.00000 -0.00003 2.05671 R13 2.09021 -0.00051 -0.00076 0.00000 -0.00076 2.08945 R14 2.08649 -0.00132 0.00078 0.00000 0.00078 2.08727 R15 2.09973 -0.00025 -0.00037 0.00000 -0.00037 2.09936 R16 2.71541 -0.00767 -0.00042 0.00000 -0.00042 2.71499 R17 2.09906 -0.00034 -0.00074 0.00000 -0.00074 2.09833 R18 2.75663 -0.00126 -0.00052 0.00000 -0.00052 2.75611 R19 3.16907 -0.00150 0.00061 0.00000 0.00061 3.16969 A1 2.09614 0.00063 0.00065 0.00000 0.00065 2.09679 A2 2.09436 -0.00033 -0.00116 0.00000 -0.00116 2.09320 A3 2.09265 -0.00030 0.00051 0.00000 0.00051 2.09317 A4 2.09797 -0.00201 -0.00051 0.00000 -0.00051 2.09746 A5 2.09366 0.00093 -0.00064 0.00000 -0.00064 2.09302 A6 2.09154 0.00108 0.00115 0.00000 0.00115 2.09269 A7 2.09130 -0.00011 -0.00079 0.00000 -0.00079 2.09051 A8 2.10665 0.00829 0.00396 0.00000 0.00396 2.11061 A9 2.08461 -0.00825 -0.00320 0.00000 -0.00320 2.08141 A10 2.08488 0.00490 0.00178 0.00000 0.00178 2.08666 A11 2.12365 -0.01824 -0.00825 0.00000 -0.00825 2.11540 A12 2.07449 0.01337 0.00643 0.00000 0.00643 2.08092 A13 2.10224 -0.00342 -0.00129 0.00000 -0.00129 2.10095 A14 2.09144 0.00179 0.00122 0.00000 0.00122 2.09265 A15 2.08951 0.00163 0.00007 0.00000 0.00007 2.08958 A16 2.09372 0.00000 0.00016 0.00000 0.00016 2.09388 A17 2.09383 0.00003 0.00066 0.00000 0.00066 2.09449 A18 2.09562 -0.00003 -0.00082 0.00000 -0.00082 2.09480 A19 1.94305 0.00034 0.00244 0.00000 0.00244 1.94549 A20 1.96686 0.00108 0.00020 0.00000 0.00020 1.96706 A21 1.85732 0.00007 -0.00012 0.00000 -0.00011 1.85721 A22 1.95128 0.00524 0.00483 0.00000 0.00484 1.95613 A23 2.02640 -0.02696 -0.00757 0.00000 -0.00757 2.01883 A24 1.93726 0.00715 0.00094 0.00000 0.00094 1.93820 A25 1.80747 0.01309 -0.00345 0.00000 -0.00345 1.80402 A26 1.91127 -0.00186 -0.00078 0.00000 -0.00078 1.91049 A27 1.82089 0.00389 0.00592 0.00000 0.00592 1.82680 A28 1.96682 0.00059 -0.00254 0.00000 -0.00254 1.96428 A29 2.15875 -0.02522 -0.00166 0.00000 -0.00166 2.15709 D1 -0.01082 -0.00055 -0.00044 0.00000 -0.00044 -0.01126 D2 3.12538 -0.00125 -0.00173 0.00000 -0.00173 3.12366 D3 3.13910 0.00017 -0.00026 0.00000 -0.00027 3.13884 D4 -0.00787 -0.00054 -0.00155 0.00000 -0.00155 -0.00943 D5 -0.00155 0.00056 0.00116 0.00000 0.00116 -0.00039 D6 -3.13671 0.00061 0.00072 0.00000 0.00072 -3.13599 D7 3.13171 -0.00016 0.00098 0.00000 0.00098 3.13270 D8 -0.00344 -0.00011 0.00054 0.00000 0.00054 -0.00290 D9 0.01196 -0.00052 -0.00073 0.00000 -0.00073 0.01123 D10 3.11516 -0.00274 -0.00152 0.00000 -0.00151 3.11364 D11 -3.12425 0.00018 0.00056 0.00000 0.00056 -3.12369 D12 -0.02106 -0.00204 -0.00022 0.00000 -0.00022 -0.02128 D13 -0.00080 0.00158 0.00117 0.00000 0.00117 0.00037 D14 -3.12291 -0.00037 0.00314 0.00000 0.00315 -3.11976 D15 -3.10448 0.00341 0.00178 0.00000 0.00178 -3.10270 D16 0.05659 0.00146 0.00375 0.00000 0.00376 0.06035 D17 1.90151 0.00092 0.01005 0.00000 0.01005 1.91156 D18 -0.18382 -0.00015 0.00834 0.00000 0.00834 -0.17549 D19 -1.27833 -0.00112 0.00932 0.00000 0.00932 -1.26901 D20 2.91952 -0.00219 0.00761 0.00000 0.00761 2.92713 D21 -0.01157 -0.00158 -0.00044 0.00000 -0.00044 -0.01202 D22 3.13106 -0.00101 -0.00148 0.00000 -0.00149 3.12957 D23 3.11109 -0.00004 -0.00255 0.00000 -0.00254 3.10855 D24 -0.02946 0.00054 -0.00360 0.00000 -0.00359 -0.03305 D25 -2.64153 0.00703 -0.04570 0.00000 -0.04570 -2.68724 D26 -0.57327 0.00902 -0.05200 0.00000 -0.05200 -0.62527 D27 1.50191 0.00056 -0.04885 0.00000 -0.04885 1.45306 D28 0.51943 0.00518 -0.04368 0.00000 -0.04368 0.47574 D29 2.58769 0.00717 -0.04999 0.00000 -0.04998 2.53771 D30 -1.62032 -0.00129 -0.04683 0.00000 -0.04683 -1.66714 D31 0.01280 0.00049 -0.00073 0.00000 -0.00073 0.01207 D32 -3.13523 0.00044 -0.00028 0.00000 -0.00028 -3.13552 D33 -3.12983 -0.00008 0.00031 0.00000 0.00032 -3.12952 D34 0.00532 -0.00013 0.00076 0.00000 0.00076 0.00608 D35 0.08940 0.00243 0.08568 0.00000 0.08570 0.17510 D36 2.23492 0.00246 0.08476 0.00000 0.08474 2.31966 D37 -2.04826 0.00702 0.08479 0.00000 0.08479 -1.96348 D38 -1.32633 -0.00022 -0.06577 0.00000 -0.06577 -1.39211 Item Value Threshold Converged? Maximum Force 0.026957 0.000450 NO RMS Force 0.005710 0.000300 NO Maximum Displacement 0.093755 0.001800 NO RMS Displacement 0.021977 0.001200 NO Predicted change in Energy=-1.065541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689706 -1.106628 -0.071792 2 6 0 1.483134 -1.417583 0.555237 3 6 0 0.472323 -0.448636 0.660834 4 6 0 0.674980 0.834874 0.119535 5 6 0 1.887739 1.132404 -0.521574 6 6 0 2.893368 0.169403 -0.610878 7 1 0 -0.944741 -0.266616 2.270900 8 1 0 3.471953 -1.860401 -0.149205 9 1 0 1.322196 -2.415688 0.958252 10 6 0 -0.832606 -0.772080 1.293926 11 6 0 -0.372154 1.902912 0.238477 12 1 0 2.046191 2.120493 -0.952402 13 1 0 3.833648 0.408081 -1.104275 14 1 0 -0.299614 2.651690 -0.578987 15 8 0 -1.999936 -0.817470 -1.108003 16 16 0 -2.178762 -0.165276 0.184204 17 8 0 -1.733633 1.451655 0.155569 18 1 0 -0.306144 2.418693 1.219584 19 1 0 -0.957282 -1.852697 1.485549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394875 0.000000 3 C 2.426207 1.404189 0.000000 4 C 2.804489 2.432388 1.407648 0.000000 5 C 2.420479 2.797438 2.429233 1.403683 0.000000 6 C 1.400124 2.422212 2.803690 2.428497 1.395219 7 H 4.404888 3.187915 2.152560 2.909493 4.216409 8 H 1.089071 2.155859 3.412773 3.893557 3.406651 9 H 2.155160 1.088364 2.163339 3.418844 3.885702 10 C 3.792597 2.514953 1.486023 2.496861 3.784624 11 C 4.304484 3.816820 2.534029 1.500447 2.505688 12 H 3.406449 3.886900 3.417603 2.163812 1.089513 13 H 2.160778 3.407630 3.892052 3.414241 2.156559 14 H 4.828896 4.585154 3.427107 2.176829 2.663839 15 O 4.811454 3.906184 3.062171 3.375243 4.388612 16 S 4.965245 3.887855 2.708454 3.024620 4.326491 17 O 5.114923 4.328955 2.955104 2.486591 3.697942 18 H 4.803193 4.284844 3.023208 2.163607 3.082092 19 H 4.035153 2.647723 2.166868 3.428311 4.586231 6 7 8 9 10 6 C 0.000000 7 H 4.819319 0.000000 8 H 2.160557 5.282447 0.000000 9 H 3.407851 3.388298 2.481181 0.000000 10 C 4.289237 1.105689 4.668650 2.730805 0.000000 11 C 3.793427 3.027449 5.393512 4.694593 2.912314 12 H 2.154321 5.003362 4.304119 4.975109 4.658373 13 H 1.088363 5.888974 2.487768 4.305238 5.377553 14 H 4.044489 4.129716 5.896473 5.538203 3.938793 15 O 5.016519 3.582439 5.652306 4.226142 2.670952 16 S 5.144965 2.426392 5.908907 4.233227 1.847113 17 O 4.862175 2.837152 6.177437 4.993869 2.655693 18 H 4.318191 2.953634 5.870115 5.107938 3.234768 19 H 4.828188 1.769912 4.721292 2.406454 1.104534 11 12 13 14 15 11 C 0.000000 12 H 2.704427 0.000000 13 H 4.661145 2.480005 0.000000 14 H 1.110936 2.434010 4.732183 0.000000 15 O 3.444293 5.002697 5.960930 3.899490 0.000000 16 S 2.746667 4.936278 6.175596 3.471161 1.458470 17 O 1.436709 3.995249 5.802660 2.008997 2.610835 18 H 1.110387 3.215575 5.155653 1.813612 4.331206 19 H 4.000270 5.545331 5.896720 4.998434 2.980828 16 17 18 19 16 S 0.000000 17 O 1.677327 0.000000 18 H 3.354938 2.026084 0.000000 19 H 2.456196 3.645587 4.328914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820122 -0.918709 -0.160461 2 6 0 1.608474 -1.421571 0.313581 3 6 0 0.514737 -0.562317 0.506371 4 6 0 0.640401 0.807314 0.206716 5 6 0 1.860189 1.299903 -0.282977 6 6 0 2.947284 0.443264 -0.459133 7 1 0 -1.007487 -0.768153 2.014344 8 1 0 3.666615 -1.588274 -0.306089 9 1 0 1.508511 -2.483761 0.528745 10 6 0 -0.794044 -1.085676 0.976958 11 6 0 -0.498659 1.758887 0.426700 12 1 0 1.960211 2.356934 -0.527355 13 1 0 3.892116 0.832391 -0.833844 14 1 0 -0.440425 2.642190 -0.244540 15 8 0 -1.805824 -0.795910 -1.477898 16 16 0 -2.117096 -0.394231 -0.110821 17 8 0 -1.809529 1.230947 0.167791 18 1 0 -0.536049 2.098813 1.483114 19 1 0 -0.838163 -2.189322 0.973096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9613552 0.7871533 0.6589261 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3035125177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003387 -0.000104 -0.000966 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004375 0.000551 0.000983 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770394993160E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175441 0.000122844 -0.000208354 2 6 0.000002556 -0.000070937 0.000250648 3 6 -0.002131778 -0.000431180 -0.000505980 4 6 0.000684955 0.000533523 0.000321770 5 6 -0.000584495 0.000196420 0.000589199 6 6 0.000109494 -0.000173058 0.000127877 7 1 0.000189656 -0.000256801 0.000057111 8 1 0.000055023 0.000010869 0.000024696 9 1 0.000040796 0.000011644 0.000068412 10 6 -0.001466195 0.001182013 -0.001295742 11 6 -0.001136230 -0.000611863 -0.001599863 12 1 -0.000011857 -0.000070793 -0.000103063 13 1 -0.000029587 -0.000041260 -0.000096304 14 1 -0.000026258 0.000041008 0.000417787 15 8 -0.000029368 0.000198637 0.000792164 16 16 0.003727607 0.000215470 0.000921479 17 8 0.000787955 -0.001552357 0.001110572 18 1 0.000000700 -0.000181144 -0.000181431 19 1 -0.000358413 0.000876966 -0.000690976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727607 RMS 0.000813488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012066854 RMS 0.002599258 Search for a local minimum. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 15 16 17 19 18 20 ITU= 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.01477 0.01580 0.01783 0.01962 Eigenvalues --- 0.01976 0.02089 0.02104 0.02134 0.02200 Eigenvalues --- 0.02928 0.05016 0.05532 0.06103 0.10560 Eigenvalues --- 0.11120 0.12090 0.14923 0.16000 0.16002 Eigenvalues --- 0.16006 0.16308 0.16700 0.19358 0.22001 Eigenvalues --- 0.22635 0.23240 0.24732 0.25836 0.26977 Eigenvalues --- 0.34248 0.34485 0.34727 0.34804 0.34890 Eigenvalues --- 0.34992 0.35067 0.35356 0.35802 0.37912 Eigenvalues --- 0.39488 0.40979 0.41467 0.43276 0.46136 Eigenvalues --- 0.47310 0.49330 0.71527 0.99737 1.19803 Eigenvalues --- 7.77256 RFO step: Lambda=-1.45917326D-04 EMin= 1.95107057D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.01017105 RMS(Int)= 0.00013624 Iteration 2 RMS(Cart)= 0.00046597 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63593 0.00083 0.00000 -0.00139 -0.00139 2.63454 R2 2.64585 0.00078 0.00000 0.00101 0.00101 2.64686 R3 2.05805 0.00003 0.00000 0.00001 0.00001 2.05806 R4 2.65353 -0.00013 0.00000 0.00134 0.00134 2.65488 R5 2.05671 0.00001 0.00000 0.00003 0.00003 2.05674 R6 2.66007 -0.00248 0.00000 -0.00072 -0.00072 2.65935 R7 2.80818 0.00022 0.00000 -0.00147 -0.00147 2.80670 R8 2.65258 -0.00122 0.00000 -0.00002 -0.00002 2.65256 R9 2.83543 -0.00355 0.00000 0.00018 0.00018 2.83561 R10 2.63658 0.00047 0.00000 -0.00163 -0.00163 2.63496 R11 2.05888 -0.00003 0.00000 0.00000 0.00000 2.05888 R12 2.05671 0.00001 0.00000 0.00005 0.00005 2.05676 R13 2.08945 -0.00009 0.00000 0.00094 0.00094 2.09039 R14 2.08727 -0.00094 0.00000 -0.00288 -0.00288 2.08439 R15 2.09936 -0.00028 0.00000 -0.00134 -0.00134 2.09802 R16 2.71499 -0.00406 0.00000 -0.00734 -0.00734 2.70764 R17 2.09833 -0.00024 0.00000 0.00013 0.00013 2.09846 R18 2.75611 -0.00079 0.00000 -0.00029 -0.00029 2.75581 R19 3.16969 -0.00135 0.00000 -0.00795 -0.00795 3.16173 A1 2.09679 0.00025 0.00000 -0.00045 -0.00045 2.09634 A2 2.09320 -0.00010 0.00000 0.00186 0.00186 2.09507 A3 2.09317 -0.00015 0.00000 -0.00141 -0.00141 2.09175 A4 2.09746 -0.00097 0.00000 -0.00022 -0.00022 2.09724 A5 2.09302 0.00047 0.00000 0.00169 0.00169 2.09471 A6 2.09269 0.00050 0.00000 -0.00147 -0.00146 2.09123 A7 2.09051 -0.00003 0.00000 0.00068 0.00068 2.09119 A8 2.11061 0.00377 0.00000 -0.00224 -0.00224 2.10837 A9 2.08141 -0.00377 0.00000 0.00176 0.00176 2.08317 A10 2.08666 0.00227 0.00000 -0.00103 -0.00103 2.08564 A11 2.11540 -0.00840 0.00000 0.00206 0.00205 2.11745 A12 2.08092 0.00615 0.00000 -0.00093 -0.00093 2.07999 A13 2.10095 -0.00154 0.00000 0.00078 0.00078 2.10173 A14 2.09265 0.00081 0.00000 -0.00151 -0.00150 2.09115 A15 2.08958 0.00073 0.00000 0.00073 0.00073 2.09031 A16 2.09388 0.00001 0.00000 0.00029 0.00029 2.09417 A17 2.09449 -0.00002 0.00000 -0.00166 -0.00166 2.09283 A18 2.09480 0.00001 0.00000 0.00136 0.00136 2.09616 A19 1.94549 -0.00010 0.00000 -0.00177 -0.00176 1.94373 A20 1.96706 0.00046 0.00000 0.00013 0.00013 1.96719 A21 1.85721 0.00005 0.00000 -0.00045 -0.00045 1.85676 A22 1.95613 0.00260 0.00000 -0.00021 -0.00022 1.95591 A23 2.01883 -0.01207 0.00000 0.00099 0.00098 2.01980 A24 1.93820 0.00289 0.00000 -0.00263 -0.00263 1.93557 A25 1.80402 0.00595 0.00000 0.00756 0.00755 1.81157 A26 1.91049 -0.00088 0.00000 -0.00277 -0.00277 1.90772 A27 1.82680 0.00175 0.00000 -0.00271 -0.00271 1.82409 A28 1.96428 0.00040 0.00000 0.00746 0.00745 1.97174 A29 2.15709 -0.01142 0.00000 0.00325 0.00325 2.16034 D1 -0.01126 -0.00022 0.00000 0.00372 0.00372 -0.00754 D2 3.12366 -0.00049 0.00000 0.00499 0.00498 3.12864 D3 3.13884 0.00007 0.00000 0.00338 0.00338 -3.14097 D4 -0.00943 -0.00020 0.00000 0.00464 0.00464 -0.00479 D5 -0.00039 0.00023 0.00000 0.00117 0.00118 0.00079 D6 -3.13599 0.00030 0.00000 0.00239 0.00239 -3.13360 D7 3.13270 -0.00006 0.00000 0.00153 0.00153 3.13423 D8 -0.00290 0.00001 0.00000 0.00275 0.00274 -0.00016 D9 0.01123 -0.00024 0.00000 -0.00689 -0.00689 0.00434 D10 3.11364 -0.00111 0.00000 -0.00053 -0.00054 3.11311 D11 -3.12369 0.00002 0.00000 -0.00816 -0.00816 -3.13185 D12 -0.02128 -0.00085 0.00000 -0.00180 -0.00181 -0.02309 D13 0.00037 0.00069 0.00000 0.00517 0.00517 0.00554 D14 -3.11976 -0.00030 0.00000 -0.00025 -0.00025 -3.12002 D15 -3.10270 0.00138 0.00000 -0.00099 -0.00100 -3.10370 D16 0.06035 0.00039 0.00000 -0.00641 -0.00642 0.05393 D17 1.91156 0.00007 0.00001 -0.00933 -0.00933 1.90223 D18 -0.17549 -0.00024 0.00000 -0.00760 -0.00760 -0.18309 D19 -1.26901 -0.00071 0.00001 -0.00303 -0.00303 -1.27204 D20 2.92713 -0.00102 0.00000 -0.00130 -0.00130 2.92583 D21 -0.01202 -0.00068 0.00000 -0.00031 -0.00031 -0.01233 D22 3.12957 -0.00050 0.00000 -0.00134 -0.00134 3.12824 D23 3.10855 0.00011 0.00000 0.00504 0.00503 3.11357 D24 -0.03305 0.00029 0.00000 0.00401 0.00400 -0.02904 D25 -2.68724 0.00308 -0.00003 0.02256 0.02254 -2.66470 D26 -0.62527 0.00427 -0.00003 0.03310 0.03307 -0.59220 D27 1.45306 0.00025 -0.00003 0.02822 0.02819 1.48126 D28 0.47574 0.00214 -0.00002 0.01716 0.01713 0.49288 D29 2.53771 0.00333 -0.00003 0.02770 0.02767 2.56538 D30 -1.66714 -0.00070 -0.00003 0.02282 0.02279 -1.64435 D31 0.01207 0.00021 0.00000 -0.00286 -0.00287 0.00921 D32 -3.13552 0.00015 0.00000 -0.00409 -0.00409 -3.13961 D33 -3.12952 0.00003 0.00000 -0.00184 -0.00184 -3.13136 D34 0.00608 -0.00003 0.00000 -0.00307 -0.00307 0.00301 D35 0.17510 0.00048 0.00005 -0.04840 -0.04836 0.12674 D36 2.31966 0.00091 0.00005 -0.04259 -0.04253 2.27713 D37 -1.96348 0.00297 0.00005 -0.04368 -0.04363 -2.00711 D38 -1.39211 0.00032 -0.00004 0.03373 0.03369 -1.35841 Item Value Threshold Converged? Maximum Force 0.012067 0.000450 NO RMS Force 0.002599 0.000300 NO Maximum Displacement 0.053618 0.001800 NO RMS Displacement 0.010199 0.001200 NO Predicted change in Energy=-7.382059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689208 -1.106824 -0.069833 2 6 0 1.482998 -1.417896 0.556201 3 6 0 0.470042 -0.449711 0.657583 4 6 0 0.673743 0.834990 0.120512 5 6 0 1.887829 1.132658 -0.517993 6 6 0 2.892539 0.170051 -0.608430 7 1 0 -0.943031 -0.276131 2.270007 8 1 0 3.472850 -1.859095 -0.147810 9 1 0 1.322032 -2.414274 0.963505 10 6 0 -0.833767 -0.776413 1.289483 11 6 0 -0.374186 1.902987 0.233868 12 1 0 2.046188 2.121715 -0.946624 13 1 0 3.832636 0.407042 -1.103047 14 1 0 -0.310400 2.639475 -0.594455 15 8 0 -1.998817 -0.805441 -1.110331 16 16 0 -2.175043 -0.164077 0.187466 17 8 0 -1.732409 1.449424 0.183943 18 1 0 -0.294030 2.435121 1.205218 19 1 0 -0.958017 -1.856470 1.475690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394139 0.000000 3 C 2.426032 1.404899 0.000000 4 C 2.805169 2.433149 1.407266 0.000000 5 C 2.420401 2.796982 2.428167 1.403673 0.000000 6 C 1.400657 2.421724 2.802746 2.428282 1.394358 7 H 4.399779 3.182197 2.151003 2.910134 4.215614 8 H 1.089077 2.156339 3.413486 3.894239 3.405865 9 H 2.155546 1.088382 2.163096 3.418864 3.885318 10 C 3.790549 2.513286 1.485244 2.497139 3.783994 11 C 4.305297 3.818546 2.535240 1.500541 2.505077 12 H 3.406715 3.886452 3.416131 2.162879 1.089511 13 H 2.160267 3.406509 3.891129 3.414504 2.156636 14 H 4.827798 4.582853 3.423413 2.176207 2.666186 15 O 4.811553 3.908384 3.057340 3.368764 4.383276 16 S 4.961442 3.884493 2.701679 3.019636 4.322745 17 O 5.113658 4.324228 2.946496 2.484174 3.701240 18 H 4.803211 4.292411 3.034133 2.161849 3.070240 19 H 4.031483 2.645064 2.165091 3.426822 4.583503 6 7 8 9 10 6 C 0.000000 7 H 4.816230 0.000000 8 H 2.160177 5.277464 0.000000 9 H 3.408256 3.377737 2.483801 0.000000 10 C 4.287566 1.106185 4.667437 2.726962 0.000000 11 C 3.792628 3.036116 5.394315 4.695558 2.916285 12 H 2.153992 5.003180 4.303524 4.974755 4.657624 13 H 1.088390 5.886528 2.485418 4.305066 5.375880 14 H 4.044387 4.135955 5.894879 5.534659 3.935915 15 O 5.012869 3.580717 5.654713 4.232868 2.667826 16 S 5.140572 2.422268 5.906284 4.230266 1.840765 17 O 4.863620 2.819986 6.176657 4.986531 2.642750 18 H 4.309766 2.984270 5.870295 5.117295 3.257662 19 H 4.824637 1.768794 4.718935 2.402520 1.103011 11 12 13 14 15 11 C 0.000000 12 H 2.701780 0.000000 13 H 4.660745 2.481122 0.000000 14 H 1.110226 2.438361 4.733621 0.000000 15 O 3.432474 4.995709 5.956174 3.870959 0.000000 16 S 2.741896 4.932524 6.171207 3.456617 1.458314 17 O 1.432823 4.000994 5.806258 2.011028 2.613529 18 H 1.110456 3.194569 5.144955 1.811312 4.332356 19 H 4.002061 5.542455 5.892684 4.991836 2.979166 16 17 18 19 16 S 0.000000 17 O 1.673118 0.000000 18 H 3.365986 2.020776 0.000000 19 H 2.450482 3.632799 4.351067 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820250 -0.917562 -0.157293 2 6 0 1.608868 -1.420908 0.314746 3 6 0 0.512454 -0.562512 0.501224 4 6 0 0.638110 0.807508 0.205160 5 6 0 1.859239 1.300442 -0.280803 6 6 0 2.946302 0.445010 -0.456205 7 1 0 -1.006804 -0.776811 2.008787 8 1 0 3.668709 -1.584919 -0.301661 9 1 0 1.509016 -2.482070 0.535066 10 6 0 -0.795007 -1.089425 0.969047 11 6 0 -0.502361 1.759254 0.417588 12 1 0 1.958437 2.357932 -0.523513 13 1 0 3.891309 0.833120 -0.831605 14 1 0 -0.451002 2.631292 -0.267623 15 8 0 -1.803440 -0.786325 -1.482175 16 16 0 -2.113420 -0.395309 -0.111883 17 8 0 -1.811128 1.222379 0.189825 18 1 0 -0.527954 2.118713 1.467944 19 1 0 -0.837583 -2.191583 0.960734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9655350 0.7881057 0.6598159 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4643372247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000937 0.000114 -0.000303 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771291823552E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497343 0.000341624 -0.000379646 2 6 -0.000412276 0.000096408 0.000325981 3 6 -0.000821652 -0.000447785 -0.000102925 4 6 0.000521828 -0.000048046 -0.000065734 5 6 -0.000649887 0.000730183 0.000379309 6 6 0.000484410 -0.000692630 0.000066390 7 1 0.000131243 -0.000264798 0.000151753 8 1 -0.000020532 -0.000060227 0.000103179 9 1 0.000098465 -0.000051307 -0.000107196 10 6 -0.000605157 0.000961050 -0.000284296 11 6 0.001019123 0.000031742 -0.000784626 12 1 0.000100027 -0.000026756 -0.000143164 13 1 -0.000019990 0.000098106 -0.000038974 14 1 -0.000137858 0.000110417 -0.000038868 15 8 0.000224313 0.000251773 0.000462204 16 16 0.000992733 -0.000497986 0.000445715 17 8 -0.001053772 -0.000520961 0.000307746 18 1 0.000044684 0.000050746 0.000106795 19 1 -0.000393045 -0.000061555 -0.000403641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053772 RMS 0.000431248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004381062 RMS 0.000973949 Search for a local minimum. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 19 18 20 21 DE= -8.97D-05 DEPred=-7.38D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.1396D-01 3.2857D-01 Trust test= 1.21D+00 RLast= 1.10D-01 DXMaxT set to 3.14D-01 ITU= 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.01579 0.01622 0.01803 0.01960 Eigenvalues --- 0.01974 0.02089 0.02105 0.02134 0.02214 Eigenvalues --- 0.02970 0.04852 0.05645 0.06055 0.10673 Eigenvalues --- 0.11277 0.12674 0.15465 0.15999 0.16001 Eigenvalues --- 0.16005 0.16277 0.16765 0.19195 0.22001 Eigenvalues --- 0.22650 0.23203 0.24993 0.26066 0.28384 Eigenvalues --- 0.34233 0.34460 0.34802 0.34840 0.34910 Eigenvalues --- 0.34993 0.35068 0.35311 0.35814 0.37756 Eigenvalues --- 0.39511 0.41219 0.41589 0.43312 0.46883 Eigenvalues --- 0.47276 0.49877 0.71848 0.99631 1.18637 Eigenvalues --- 5.88501 RFO step: Lambda=-1.02511313D-04 EMin= 1.42555304D-03 Quartic linear search produced a step of 0.46088. Iteration 1 RMS(Cart)= 0.02743957 RMS(Int)= 0.00064148 Iteration 2 RMS(Cart)= 0.00171600 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00078 -0.00064 0.00025 -0.00039 2.63415 R2 2.64686 0.00013 0.00046 0.00009 0.00055 2.64741 R3 2.05806 0.00002 0.00000 -0.00006 -0.00005 2.05800 R4 2.65488 -0.00005 0.00062 0.00131 0.00193 2.65680 R5 2.05674 -0.00001 0.00002 0.00004 0.00006 2.05680 R6 2.65935 -0.00064 -0.00033 0.00022 -0.00011 2.65924 R7 2.80670 0.00039 -0.00068 0.00188 0.00120 2.80790 R8 2.65256 -0.00035 -0.00001 0.00140 0.00140 2.65395 R9 2.83561 -0.00113 0.00008 0.00066 0.00074 2.83636 R10 2.63496 0.00070 -0.00075 0.00021 -0.00054 2.63442 R11 2.05888 0.00005 0.00000 0.00023 0.00022 2.05910 R12 2.05676 0.00002 0.00002 0.00007 0.00009 2.05685 R13 2.09039 0.00000 0.00043 0.00076 0.00120 2.09158 R14 2.08439 0.00004 -0.00133 0.00105 -0.00028 2.08411 R15 2.09802 0.00009 -0.00062 0.00095 0.00034 2.09836 R16 2.70764 0.00005 -0.00338 0.00245 -0.00093 2.70671 R17 2.09846 0.00012 0.00006 0.00070 0.00076 2.09922 R18 2.75581 -0.00049 -0.00014 0.00067 0.00053 2.75635 R19 3.16173 -0.00008 -0.00367 0.00067 -0.00300 3.15874 A1 2.09634 0.00014 -0.00021 -0.00038 -0.00059 2.09575 A2 2.09507 -0.00018 0.00086 -0.00008 0.00078 2.09585 A3 2.09175 0.00003 -0.00065 0.00046 -0.00019 2.09156 A4 2.09724 -0.00022 -0.00010 0.00127 0.00117 2.09841 A5 2.09471 -0.00003 0.00078 -0.00119 -0.00041 2.09430 A6 2.09123 0.00025 -0.00067 -0.00008 -0.00075 2.09047 A7 2.09119 -0.00025 0.00031 -0.00107 -0.00077 2.09042 A8 2.10837 0.00160 -0.00103 -0.00374 -0.00479 2.10358 A9 2.08317 -0.00136 0.00081 0.00497 0.00576 2.08893 A10 2.08564 0.00105 -0.00047 -0.00026 -0.00074 2.08490 A11 2.11745 -0.00308 0.00094 0.00718 0.00812 2.12557 A12 2.07999 0.00204 -0.00043 -0.00694 -0.00737 2.07261 A13 2.10173 -0.00065 0.00036 0.00089 0.00124 2.10297 A14 2.09115 0.00047 -0.00069 0.00020 -0.00049 2.09066 A15 2.09031 0.00018 0.00034 -0.00109 -0.00076 2.08955 A16 2.09417 -0.00008 0.00013 -0.00043 -0.00030 2.09387 A17 2.09283 0.00015 -0.00076 0.00055 -0.00021 2.09262 A18 2.09616 -0.00007 0.00063 -0.00012 0.00050 2.09667 A19 1.94373 0.00000 -0.00081 -0.00102 -0.00183 1.94190 A20 1.96719 0.00037 0.00006 0.00079 0.00085 1.96805 A21 1.85676 -0.00003 -0.00021 0.00040 0.00019 1.85695 A22 1.95591 0.00091 -0.00010 -0.00236 -0.00249 1.95342 A23 2.01980 -0.00438 0.00045 0.00642 0.00687 2.02667 A24 1.93557 0.00116 -0.00121 -0.00116 -0.00237 1.93320 A25 1.81157 0.00217 0.00348 0.00159 0.00506 1.81663 A26 1.90772 -0.00031 -0.00128 0.00129 0.00001 1.90774 A27 1.82409 0.00052 -0.00125 -0.00590 -0.00714 1.81696 A28 1.97174 -0.00032 0.00344 -0.00206 0.00138 1.97311 A29 2.16034 -0.00438 0.00150 0.00062 0.00212 2.16246 D1 -0.00754 -0.00014 0.00171 -0.00004 0.00167 -0.00587 D2 3.12864 -0.00022 0.00230 0.00060 0.00289 3.13153 D3 -3.14097 -0.00003 0.00156 -0.00116 0.00040 -3.14057 D4 -0.00479 -0.00012 0.00214 -0.00052 0.00162 -0.00317 D5 0.00079 0.00007 0.00054 -0.00163 -0.00109 -0.00030 D6 -3.13360 0.00012 0.00110 -0.00110 0.00001 -3.13359 D7 3.13423 -0.00004 0.00071 -0.00051 0.00019 3.13442 D8 -0.00016 0.00001 0.00126 0.00002 0.00128 0.00112 D9 0.00434 0.00000 -0.00318 0.00300 -0.00017 0.00417 D10 3.11311 -0.00039 -0.00025 0.00867 0.00839 3.12150 D11 -3.13185 0.00009 -0.00376 0.00237 -0.00139 -3.13324 D12 -0.02309 -0.00030 -0.00083 0.00804 0.00718 -0.01591 D13 0.00554 0.00020 0.00238 -0.00429 -0.00191 0.00364 D14 -3.12002 -0.00021 -0.00012 -0.00243 -0.00254 -3.12256 D15 -3.10370 0.00053 -0.00046 -0.00971 -0.01020 -3.11390 D16 0.05393 0.00012 -0.00296 -0.00785 -0.01084 0.04309 D17 1.90223 -0.00013 -0.00430 -0.02587 -0.03017 1.87206 D18 -0.18309 -0.00034 -0.00350 -0.02621 -0.02972 -0.21280 D19 -1.27204 -0.00050 -0.00139 -0.02034 -0.02173 -1.29377 D20 2.92583 -0.00071 -0.00060 -0.02068 -0.02128 2.90455 D21 -0.01233 -0.00027 -0.00014 0.00265 0.00250 -0.00983 D22 3.12824 -0.00021 -0.00062 0.00094 0.00033 3.12856 D23 3.11357 0.00009 0.00232 0.00095 0.00326 3.11683 D24 -0.02904 0.00014 0.00185 -0.00075 0.00108 -0.02796 D25 -2.66470 0.00135 0.01039 0.04616 0.05655 -2.60815 D26 -0.59220 0.00176 0.01524 0.05112 0.06636 -0.52583 D27 1.48126 0.00026 0.01299 0.04700 0.05999 1.54125 D28 0.49288 0.00095 0.00790 0.04796 0.05586 0.54874 D29 2.56538 0.00135 0.01275 0.05292 0.06567 2.63106 D30 -1.64435 -0.00014 0.01050 0.04880 0.05930 -1.58505 D31 0.00921 0.00013 -0.00132 0.00031 -0.00101 0.00819 D32 -3.13961 0.00008 -0.00189 -0.00022 -0.00211 3.14147 D33 -3.13136 0.00007 -0.00085 0.00201 0.00116 -3.13020 D34 0.00301 0.00003 -0.00141 0.00148 0.00006 0.00307 D35 0.12674 0.00050 -0.02229 -0.06975 -0.09206 0.03467 D36 2.27713 0.00059 -0.01960 -0.06765 -0.08722 2.18991 D37 -2.00711 0.00131 -0.02011 -0.06788 -0.08799 -2.09510 D38 -1.35841 0.00066 0.01553 0.05093 0.06646 -1.29195 Item Value Threshold Converged? Maximum Force 0.004381 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.103541 0.001800 NO RMS Displacement 0.027985 0.001200 NO Predicted change in Energy=-4.311564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.694124 -1.104897 -0.063389 2 6 0 1.484809 -1.419864 0.554190 3 6 0 0.467065 -0.454770 0.651152 4 6 0 0.670573 0.831374 0.117620 5 6 0 1.889806 1.133517 -0.510514 6 6 0 2.897778 0.174369 -0.596924 7 1 0 -0.931652 -0.312787 2.278762 8 1 0 3.480504 -1.854606 -0.138028 9 1 0 1.324536 -2.417037 0.959903 10 6 0 -0.833918 -0.790986 1.285373 11 6 0 -0.375394 1.903217 0.217170 12 1 0 2.048524 2.123882 -0.936283 13 1 0 3.840390 0.414840 -1.085143 14 1 0 -0.334546 2.603557 -0.643558 15 8 0 -2.020563 -0.768720 -1.102418 16 16 0 -2.189730 -0.152110 0.208566 17 8 0 -1.736077 1.456401 0.238735 18 1 0 -0.263568 2.476050 1.162351 19 1 0 -0.962293 -1.874304 1.447386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393934 0.000000 3 C 2.427555 1.405920 0.000000 4 C 2.806540 2.433443 1.407208 0.000000 5 C 2.420195 2.795956 2.428233 1.404412 0.000000 6 C 1.400948 2.421389 2.803903 2.429541 1.394073 7 H 4.388549 3.168446 2.150740 2.923484 4.222852 8 H 1.089049 2.156610 3.415137 3.895581 3.405575 9 H 2.155136 1.088414 2.163579 3.418958 3.884339 10 C 3.790090 2.511297 1.485879 2.501837 3.787822 11 C 4.306902 3.823193 2.541295 1.500935 2.500619 12 H 3.406429 3.885540 3.416198 2.163340 1.089630 13 H 2.160441 3.406217 3.892334 3.415828 2.156728 14 H 4.823077 4.575212 3.416462 2.174923 2.669543 15 O 4.839512 3.931409 3.059717 3.360210 4.388604 16 S 4.983352 3.902422 2.710359 3.026027 4.337341 17 O 5.126228 4.329726 2.945590 2.489436 3.716539 18 H 4.803495 4.313331 3.063471 2.160796 3.039390 19 H 4.030362 2.644357 2.166133 3.428588 4.584194 6 7 8 9 10 6 C 0.000000 7 H 4.813670 0.000000 8 H 2.160299 5.261673 0.000000 9 H 3.407959 3.355241 2.483944 0.000000 10 C 4.289581 1.106819 4.666004 2.721929 0.000000 11 C 3.790161 3.077378 5.395864 4.701703 2.934286 12 H 2.153369 5.015507 4.303039 4.973894 4.662691 13 H 1.088440 5.883679 2.485342 4.304795 5.377966 14 H 4.043643 4.171516 5.889430 5.525396 3.936123 15 O 5.033391 3.581337 5.689546 4.261432 2.666489 16 S 5.161215 2.427815 5.930445 4.247878 1.845508 17 O 4.880015 2.817594 6.190108 4.989084 2.638199 18 H 4.287994 3.077388 5.870574 5.148335 3.318728 19 H 4.824564 1.769310 4.717242 2.400372 1.102863 11 12 13 14 15 11 C 0.000000 12 H 2.693422 0.000000 13 H 4.656621 2.480680 0.000000 14 H 1.110404 2.448428 4.734509 0.000000 15 O 3.403990 4.995220 5.979289 3.798087 0.000000 16 S 2.741580 4.945059 6.193340 3.429507 1.458597 17 O 1.432330 4.018632 5.825332 2.014620 2.613578 18 H 1.110860 3.142301 5.112953 1.811795 4.329520 19 H 4.015912 5.543680 5.892338 4.981701 2.973845 16 17 18 19 16 S 0.000000 17 O 1.671532 0.000000 18 H 3.395148 2.015200 0.000000 19 H 2.450965 3.626731 4.415318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831764 -0.912908 -0.156030 2 6 0 1.617943 -1.423431 0.301196 3 6 0 0.515200 -0.570664 0.483833 4 6 0 0.638431 0.801803 0.198551 5 6 0 1.863912 1.302382 -0.270483 6 6 0 2.955746 0.452824 -0.442494 7 1 0 -0.991413 -0.827926 1.996981 8 1 0 3.684155 -1.575799 -0.297568 9 1 0 1.520431 -2.486298 0.514386 10 6 0 -0.788940 -1.111911 0.946550 11 6 0 -0.501917 1.756701 0.399998 12 1 0 1.961754 2.362042 -0.504664 13 1 0 3.902749 0.847043 -0.806472 14 1 0 -0.468045 2.600813 -0.320644 15 8 0 -1.818423 -0.752122 -1.486737 16 16 0 -2.124305 -0.394568 -0.106123 17 8 0 -1.816654 1.212094 0.237398 18 1 0 -0.501317 2.157920 1.435870 19 1 0 -0.831646 -2.213274 0.908061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766758 0.7835315 0.6560858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2975817305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004723 -0.000799 -0.000151 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771854926307E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379253 0.000512056 -0.000316051 2 6 -0.000626672 0.000463414 0.000260230 3 6 -0.000885346 -0.000468674 0.000188052 4 6 0.000341246 -0.000548786 -0.000059229 5 6 -0.000763536 0.000571709 0.000180018 6 6 0.000371648 -0.000817742 0.000064557 7 1 0.000048662 -0.000288352 -0.000390725 8 1 -0.000070257 -0.000070929 0.000106148 9 1 0.000065921 -0.000036462 -0.000144538 10 6 -0.001771075 0.001682739 -0.001072381 11 6 0.001077602 -0.000041538 -0.000410438 12 1 0.000105677 -0.000042604 -0.000056345 13 1 -0.000044149 0.000130956 0.000032648 14 1 -0.000162405 -0.000013973 -0.000076778 15 8 -0.000207499 0.000310998 0.000257907 16 16 0.003581249 -0.001267235 0.001571051 17 8 -0.001249222 -0.000183916 0.000155438 18 1 -0.000010220 0.000139094 0.000107462 19 1 -0.000180877 -0.000030756 -0.000397027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581249 RMS 0.000750969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010882175 RMS 0.002285809 Search for a local minimum. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 20 21 22 DE= -5.63D-05 DEPred=-4.31D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.2801D-01 6.9623D-01 Trust test= 1.31D+00 RLast= 2.32D-01 DXMaxT set to 5.28D-01 ITU= 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.01550 0.01626 0.01818 0.01962 Eigenvalues --- 0.01978 0.02090 0.02105 0.02134 0.02223 Eigenvalues --- 0.02906 0.05101 0.05675 0.06009 0.10692 Eigenvalues --- 0.11305 0.12603 0.15594 0.15999 0.16003 Eigenvalues --- 0.16004 0.16403 0.16808 0.19254 0.22002 Eigenvalues --- 0.22656 0.23260 0.24994 0.26137 0.29104 Eigenvalues --- 0.34239 0.34564 0.34804 0.34850 0.34914 Eigenvalues --- 0.34998 0.35069 0.35382 0.36363 0.37489 Eigenvalues --- 0.39554 0.41227 0.41818 0.44082 0.46609 Eigenvalues --- 0.47277 0.49889 0.71985 0.99716 1.18614 Eigenvalues --- 6.12352 RFO step: Lambda=-1.18123645D-04 EMin= 1.35658180D-03 Quartic linear search produced a step of -0.04973. Iteration 1 RMS(Cart)= 0.01598709 RMS(Int)= 0.00016806 Iteration 2 RMS(Cart)= 0.00032945 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 0.00086 0.00002 0.00048 0.00050 2.63466 R2 2.64741 0.00036 -0.00003 -0.00076 -0.00079 2.64662 R3 2.05800 -0.00001 0.00000 -0.00003 -0.00003 2.05798 R4 2.65680 -0.00073 -0.00010 -0.00002 -0.00011 2.65669 R5 2.05680 -0.00003 0.00000 0.00002 0.00002 2.05682 R6 2.65924 -0.00220 0.00001 -0.00011 -0.00010 2.65914 R7 2.80790 0.00056 -0.00006 -0.00047 -0.00053 2.80737 R8 2.65395 -0.00082 -0.00007 -0.00057 -0.00064 2.65331 R9 2.83636 -0.00276 -0.00004 0.00008 0.00005 2.83640 R10 2.63442 0.00067 0.00003 0.00057 0.00060 2.63501 R11 2.05910 0.00000 -0.00001 0.00006 0.00005 2.05915 R12 2.05685 -0.00002 0.00000 -0.00002 -0.00002 2.05683 R13 2.09158 -0.00048 -0.00006 0.00013 0.00007 2.09165 R14 2.08411 -0.00001 0.00001 0.00055 0.00056 2.08467 R15 2.09836 0.00004 -0.00002 -0.00016 -0.00018 2.09818 R16 2.70671 -0.00163 0.00005 -0.00017 -0.00013 2.70659 R17 2.09922 0.00016 -0.00004 0.00062 0.00058 2.09980 R18 2.75635 -0.00039 -0.00003 0.00023 0.00020 2.75655 R19 3.15874 -0.00003 0.00015 -0.00320 -0.00305 3.15568 A1 2.09575 0.00030 0.00003 -0.00025 -0.00022 2.09553 A2 2.09585 -0.00029 -0.00004 -0.00037 -0.00041 2.09544 A3 2.09156 -0.00001 0.00001 0.00063 0.00064 2.09220 A4 2.09841 -0.00061 -0.00006 0.00112 0.00107 2.09948 A5 2.09430 0.00019 0.00002 -0.00119 -0.00117 2.09312 A6 2.09047 0.00042 0.00004 0.00007 0.00011 2.09058 A7 2.09042 -0.00019 0.00004 -0.00141 -0.00138 2.08905 A8 2.10358 0.00322 0.00024 -0.00302 -0.00279 2.10078 A9 2.08893 -0.00305 -0.00029 0.00460 0.00430 2.09323 A10 2.08490 0.00210 0.00004 0.00072 0.00076 2.08566 A11 2.12557 -0.00714 -0.00040 0.00309 0.00268 2.12826 A12 2.07261 0.00504 0.00037 -0.00384 -0.00347 2.06914 A13 2.10297 -0.00146 -0.00006 0.00034 0.00028 2.10325 A14 2.09066 0.00086 0.00002 0.00066 0.00068 2.09134 A15 2.08955 0.00060 0.00004 -0.00100 -0.00096 2.08859 A16 2.09387 -0.00015 0.00001 -0.00052 -0.00050 2.09337 A17 2.09262 0.00021 0.00001 0.00079 0.00080 2.09342 A18 2.09667 -0.00006 -0.00003 -0.00028 -0.00030 2.09637 A19 1.94190 0.00012 0.00009 -0.00213 -0.00205 1.93985 A20 1.96805 0.00005 -0.00004 -0.00277 -0.00282 1.96523 A21 1.85695 0.00010 -0.00001 -0.00076 -0.00077 1.85618 A22 1.95342 0.00215 0.00012 0.00004 0.00016 1.95358 A23 2.02667 -0.01088 -0.00034 0.00082 0.00047 2.02715 A24 1.93320 0.00292 0.00012 -0.00041 -0.00030 1.93291 A25 1.81663 0.00513 -0.00025 0.00271 0.00246 1.81909 A26 1.90774 -0.00071 0.00000 -0.00047 -0.00047 1.90727 A27 1.81696 0.00163 0.00035 -0.00276 -0.00241 1.81455 A28 1.97311 -0.00029 -0.00007 -0.00114 -0.00121 1.97190 A29 2.16246 -0.01075 -0.00011 -0.00049 -0.00060 2.16186 D1 -0.00587 -0.00027 -0.00008 0.00038 0.00029 -0.00558 D2 3.13153 -0.00056 -0.00014 0.00058 0.00043 3.13196 D3 -3.14057 0.00002 -0.00002 -0.00054 -0.00056 -3.14112 D4 -0.00317 -0.00027 -0.00008 -0.00034 -0.00042 -0.00359 D5 -0.00030 0.00021 0.00005 -0.00026 -0.00020 -0.00050 D6 -3.13359 0.00020 0.00000 0.00001 0.00002 -3.13357 D7 3.13442 -0.00008 -0.00001 0.00065 0.00064 3.13506 D8 0.00112 -0.00009 -0.00006 0.00092 0.00086 0.00198 D9 0.00417 -0.00014 0.00001 0.00019 0.00020 0.00437 D10 3.12150 -0.00108 -0.00042 0.00815 0.00772 3.12922 D11 -3.13324 0.00016 0.00007 -0.00001 0.00006 -3.13317 D12 -0.01591 -0.00079 -0.00036 0.00795 0.00758 -0.00832 D13 0.00364 0.00060 0.00009 -0.00087 -0.00078 0.00286 D14 -3.12256 -0.00009 0.00013 0.00115 0.00128 -3.12128 D15 -3.11390 0.00145 0.00051 -0.00866 -0.00816 -3.12206 D16 0.04309 0.00076 0.00054 -0.00664 -0.00611 0.03698 D17 1.87206 0.00033 0.00150 -0.03063 -0.02913 1.84293 D18 -0.21280 0.00007 0.00148 -0.02627 -0.02480 -0.23760 D19 -1.29377 -0.00058 0.00108 -0.02276 -0.02167 -1.31544 D20 2.90455 -0.00083 0.00106 -0.01840 -0.01734 2.88721 D21 -0.00983 -0.00066 -0.00012 0.00100 0.00087 -0.00896 D22 3.12856 -0.00036 -0.00002 -0.00008 -0.00009 3.12847 D23 3.11683 -0.00009 -0.00016 -0.00090 -0.00106 3.11577 D24 -0.02796 0.00021 -0.00005 -0.00197 -0.00202 -0.02998 D25 -2.60815 0.00291 -0.00281 0.03197 0.02916 -2.57899 D26 -0.52583 0.00343 -0.00330 0.03622 0.03292 -0.49292 D27 1.54125 0.00022 -0.00298 0.03284 0.02986 1.57110 D28 0.54874 0.00224 -0.00278 0.03393 0.03116 0.57989 D29 2.63106 0.00277 -0.00327 0.03818 0.03491 2.66597 D30 -1.58505 -0.00045 -0.00295 0.03480 0.03185 -1.55320 D31 0.00819 0.00024 0.00005 -0.00044 -0.00039 0.00781 D32 3.14147 0.00026 0.00010 -0.00071 -0.00060 3.14087 D33 -3.13020 -0.00006 -0.00006 0.00063 0.00057 -3.12963 D34 0.00307 -0.00005 0.00000 0.00036 0.00036 0.00343 D35 0.03467 0.00100 0.00458 -0.04245 -0.03787 -0.00320 D36 2.18991 0.00081 0.00434 -0.03985 -0.03551 2.15440 D37 -2.09510 0.00267 0.00438 -0.04039 -0.03601 -2.13111 D38 -1.29195 -0.00054 -0.00331 0.02439 0.02108 -1.27087 Item Value Threshold Converged? Maximum Force 0.010882 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.048806 0.001800 NO RMS Displacement 0.016077 0.001200 NO Predicted change in Energy=-5.884145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695773 -1.102892 -0.058552 2 6 0 1.483121 -1.419413 0.552255 3 6 0 0.463161 -0.456328 0.644945 4 6 0 0.668757 0.830116 0.113081 5 6 0 1.890927 1.134499 -0.507459 6 6 0 2.901001 0.176725 -0.589539 7 1 0 -0.919940 -0.338613 2.285567 8 1 0 3.483143 -1.851977 -0.128683 9 1 0 1.322726 -2.417313 0.956157 10 6 0 -0.835363 -0.796519 1.281428 11 6 0 -0.375376 1.904303 0.206812 12 1 0 2.051245 2.125159 -0.932005 13 1 0 3.845690 0.419390 -1.072605 14 1 0 -0.348114 2.586655 -0.668652 15 8 0 -2.035442 -0.753246 -1.090307 16 16 0 -2.191313 -0.146927 0.227227 17 8 0 -1.735512 1.459161 0.263896 18 1 0 -0.247875 2.497002 1.138019 19 1 0 -0.966244 -1.882652 1.423366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394200 0.000000 3 C 2.428478 1.405860 0.000000 4 C 2.806202 2.432374 1.407156 0.000000 5 C 2.419755 2.794953 2.428432 1.404072 0.000000 6 C 1.400531 2.421101 2.804955 2.429714 1.394388 7 H 4.376345 3.153918 2.149061 2.934209 4.227532 8 H 1.089035 2.156589 3.415644 3.895233 3.405534 9 H 2.154667 1.088424 2.163600 3.418223 3.883347 10 C 3.789238 2.508995 1.485599 2.504666 3.789670 11 C 4.306460 3.823668 2.543165 1.500959 2.497782 12 H 3.405679 3.884557 3.416556 2.163473 1.089655 13 H 2.160546 3.406332 3.893374 3.415765 2.156819 14 H 4.821849 4.570844 3.412250 2.174986 2.673583 15 O 4.855015 3.939807 3.056515 3.356765 4.395414 16 S 4.987900 3.902093 2.704894 3.024507 4.341256 17 O 5.128778 4.327694 2.940826 2.489769 3.721754 18 H 4.801675 4.321779 3.077475 2.160838 3.022993 19 H 4.026719 2.640609 2.164148 3.427708 4.581998 6 7 8 9 10 6 C 0.000000 7 H 4.809511 0.000000 8 H 2.160303 5.244617 0.000000 9 H 3.407221 3.334348 2.482717 0.000000 10 C 4.290470 1.106854 4.663893 2.718478 0.000000 11 C 3.788582 3.106195 5.395403 4.703343 2.942929 12 H 2.153082 5.025026 4.302704 4.972921 4.665618 13 H 1.088429 5.879040 2.486270 4.304428 5.378862 14 H 4.046081 4.196617 5.888255 5.520091 3.935237 15 O 5.048176 3.579496 5.708478 4.270179 2.658419 16 S 5.167545 2.426912 5.935766 4.246701 1.836277 17 O 4.885718 2.825651 6.192908 4.985889 2.633198 18 H 4.275929 3.131972 5.868445 5.162398 3.348580 19 H 4.821660 1.769064 4.712413 2.396567 1.103159 11 12 13 14 15 11 C 0.000000 12 H 2.689642 0.000000 13 H 4.653953 2.479808 0.000000 14 H 1.110308 2.457490 4.737954 0.000000 15 O 3.391298 5.001129 5.996925 3.765609 0.000000 16 S 2.739633 4.950302 6.201265 3.416498 1.458703 17 O 1.432263 4.026569 5.832424 2.016374 2.611239 18 H 1.111168 3.115962 5.095155 1.811669 4.327233 19 H 4.021213 5.542162 5.889310 4.973261 2.955892 16 17 18 19 16 S 0.000000 17 O 1.669915 0.000000 18 H 3.405415 2.013521 0.000000 19 H 2.438090 3.619924 4.447341 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835115 -0.913088 -0.153078 2 6 0 1.617431 -1.425216 0.292751 3 6 0 0.512777 -0.574068 0.470878 4 6 0 0.638937 0.799380 0.191929 5 6 0 1.867792 1.302090 -0.264817 6 6 0 2.961453 0.453480 -0.432396 7 1 0 -0.980396 -0.860545 1.989703 8 1 0 3.688267 -1.575910 -0.290177 9 1 0 1.519232 -2.489096 0.500556 10 6 0 -0.789867 -1.120496 0.930812 11 6 0 -0.499591 1.757464 0.388670 12 1 0 1.967913 2.362622 -0.494155 13 1 0 3.910883 0.849921 -0.787492 14 1 0 -0.474872 2.587799 -0.348022 15 8 0 -1.830212 -0.736297 -1.485232 16 16 0 -2.125315 -0.393180 -0.098509 17 8 0 -1.816060 1.208939 0.256728 18 1 0 -0.486387 2.178699 1.416815 19 1 0 -0.833705 -2.221019 0.868462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9850900 0.7827865 0.6547682 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3434766147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002046 -0.000417 0.000437 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772569059245E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251912 0.000347303 -0.000203676 2 6 -0.000420068 0.000322208 0.000116310 3 6 0.000395207 -0.000329384 0.000321907 4 6 0.000046308 -0.000385066 0.000182236 5 6 -0.000358259 0.000367290 -0.000130659 6 6 0.000234704 -0.000577701 -0.000013244 7 1 -0.000171667 -0.000065214 -0.000350991 8 1 -0.000063588 -0.000062615 0.000074876 9 1 0.000041924 -0.000047805 -0.000107374 10 6 -0.000327252 0.000520812 -0.000070922 11 6 0.000721410 -0.000001204 -0.000208816 12 1 0.000066529 -0.000015976 -0.000000121 13 1 -0.000024953 0.000112273 0.000061922 14 1 -0.000118244 -0.000076249 -0.000155431 15 8 -0.000174684 0.000136992 -0.000233205 16 16 0.000744944 -0.000553532 0.000387219 17 8 -0.000859483 0.000682748 0.000216778 18 1 -0.000024098 0.000105329 0.000037791 19 1 0.000039360 -0.000480209 0.000075400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859483 RMS 0.000312251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001908776 RMS 0.000299227 Search for a local minimum. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -7.14D-05 DEPred=-5.88D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.8800D-01 3.4238D-01 Trust test= 1.21D+00 RLast= 1.14D-01 DXMaxT set to 5.28D-01 ITU= 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.01531 0.01663 0.01814 0.01964 Eigenvalues --- 0.01985 0.02090 0.02106 0.02133 0.02231 Eigenvalues --- 0.02870 0.05229 0.05681 0.06047 0.10704 Eigenvalues --- 0.11326 0.13015 0.15566 0.16000 0.16004 Eigenvalues --- 0.16010 0.16416 0.16846 0.20181 0.22002 Eigenvalues --- 0.22653 0.23959 0.25007 0.27027 0.29070 Eigenvalues --- 0.34320 0.34580 0.34803 0.34847 0.34913 Eigenvalues --- 0.34998 0.35070 0.35626 0.36461 0.38302 Eigenvalues --- 0.39613 0.41363 0.41910 0.44099 0.47175 Eigenvalues --- 0.47298 0.49457 0.72006 1.00116 1.19326 Eigenvalues --- 6.41314 RFO step: Lambda=-1.56656564D-04 EMin= 6.08303054D-04 Quartic linear search produced a step of 0.50558. Iteration 1 RMS(Cart)= 0.06196618 RMS(Int)= 0.00273544 Iteration 2 RMS(Cart)= 0.00629459 RMS(Int)= 0.00003387 Iteration 3 RMS(Cart)= 0.00002821 RMS(Int)= 0.00002473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 0.00024 0.00025 -0.00016 0.00010 2.63475 R2 2.64662 -0.00022 -0.00040 -0.00060 -0.00100 2.64562 R3 2.05798 -0.00001 -0.00001 -0.00013 -0.00014 2.05784 R4 2.65669 -0.00034 -0.00006 0.00118 0.00113 2.65782 R5 2.05682 0.00000 0.00001 0.00020 0.00021 2.05703 R6 2.65914 0.00001 -0.00005 -0.00135 -0.00139 2.65775 R7 2.80737 0.00026 -0.00027 0.00006 -0.00021 2.80717 R8 2.65331 -0.00002 -0.00033 0.00112 0.00080 2.65411 R9 2.83640 0.00001 0.00002 0.00144 0.00146 2.83786 R10 2.63501 0.00030 0.00030 -0.00006 0.00024 2.63525 R11 2.05915 0.00000 0.00002 0.00019 0.00022 2.05937 R12 2.05683 -0.00002 -0.00001 -0.00005 -0.00007 2.05677 R13 2.09165 -0.00033 0.00003 0.00070 0.00073 2.09239 R14 2.08467 0.00048 0.00028 0.00126 0.00155 2.08622 R15 2.09818 0.00007 -0.00009 0.00029 0.00020 2.09838 R16 2.70659 0.00021 -0.00006 -0.00221 -0.00228 2.70431 R17 2.09980 0.00009 0.00029 0.00132 0.00161 2.10142 R18 2.75655 0.00014 0.00010 0.00112 0.00122 2.75777 R19 3.15568 0.00024 -0.00154 -0.00540 -0.00695 3.14873 A1 2.09553 0.00006 -0.00011 -0.00110 -0.00122 2.09431 A2 2.09544 -0.00015 -0.00021 0.00005 -0.00016 2.09528 A3 2.09220 0.00009 0.00032 0.00106 0.00138 2.09358 A4 2.09948 0.00008 0.00054 0.00254 0.00309 2.10257 A5 2.09312 -0.00013 -0.00059 -0.00187 -0.00247 2.09065 A6 2.09058 0.00004 0.00005 -0.00067 -0.00062 2.08996 A7 2.08905 -0.00012 -0.00070 -0.00175 -0.00247 2.08658 A8 2.10078 0.00026 -0.00141 -0.00818 -0.00965 2.09114 A9 2.09323 -0.00014 0.00218 0.01011 0.01223 2.10547 A10 2.08566 0.00020 0.00038 -0.00055 -0.00015 2.08551 A11 2.12826 -0.00025 0.00136 0.01501 0.01636 2.14462 A12 2.06914 0.00005 -0.00176 -0.01449 -0.01626 2.05289 A13 2.10325 -0.00015 0.00014 0.00189 0.00203 2.10528 A14 2.09134 0.00014 0.00034 -0.00005 0.00029 2.09163 A15 2.08859 0.00001 -0.00049 -0.00184 -0.00233 2.08626 A16 2.09337 -0.00007 -0.00025 -0.00101 -0.00127 2.09210 A17 2.09342 0.00014 0.00040 0.00110 0.00151 2.09492 A18 2.09637 -0.00007 -0.00015 -0.00008 -0.00023 2.09614 A19 1.93985 0.00030 -0.00104 -0.00400 -0.00505 1.93480 A20 1.96523 -0.00017 -0.00142 -0.00380 -0.00525 1.95998 A21 1.85618 0.00000 -0.00039 -0.00053 -0.00095 1.85523 A22 1.95358 0.00025 0.00008 -0.00535 -0.00531 1.94826 A23 2.02715 -0.00072 0.00024 0.00935 0.00958 2.03672 A24 1.93291 0.00016 -0.00015 -0.00064 -0.00078 1.93213 A25 1.81909 0.00038 0.00124 0.00709 0.00832 1.82740 A26 1.90727 -0.00002 -0.00024 0.00013 -0.00009 1.90718 A27 1.81455 -0.00004 -0.00122 -0.01077 -0.01197 1.80258 A28 1.97190 -0.00039 -0.00061 -0.00119 -0.00180 1.97010 A29 2.16186 -0.00191 -0.00030 0.00033 0.00002 2.16188 D1 -0.00558 -0.00007 0.00015 0.00058 0.00071 -0.00487 D2 3.13196 -0.00017 0.00022 0.00088 0.00106 3.13302 D3 -3.14112 0.00000 -0.00028 -0.00071 -0.00099 3.14107 D4 -0.00359 -0.00010 -0.00021 -0.00041 -0.00064 -0.00423 D5 -0.00050 0.00006 -0.00010 -0.00039 -0.00049 -0.00099 D6 -3.13357 0.00000 0.00001 -0.00146 -0.00144 -3.13502 D7 3.13506 -0.00001 0.00032 0.00089 0.00120 3.13626 D8 0.00198 -0.00006 0.00043 -0.00018 0.00025 0.00224 D9 0.00437 -0.00003 0.00010 0.00058 0.00070 0.00506 D10 3.12922 -0.00027 0.00390 0.01251 0.01632 -3.13765 D11 -3.13317 0.00007 0.00003 0.00028 0.00035 -3.13283 D12 -0.00832 -0.00017 0.00383 0.01222 0.01597 0.00765 D13 0.00286 0.00014 -0.00039 -0.00192 -0.00230 0.00056 D14 -3.12128 0.00014 0.00065 0.00015 0.00084 -3.12044 D15 -3.12206 0.00038 -0.00413 -0.01362 -0.01784 -3.13991 D16 0.03698 0.00037 -0.00309 -0.01155 -0.01470 0.02228 D17 1.84293 0.00028 -0.01473 -0.05843 -0.07316 1.76977 D18 -0.23760 0.00017 -0.01254 -0.05242 -0.06498 -0.30259 D19 -1.31544 0.00003 -0.01096 -0.04658 -0.05751 -1.37295 D20 2.88721 -0.00007 -0.00877 -0.04057 -0.04933 2.83788 D21 -0.00896 -0.00015 0.00044 0.00212 0.00254 -0.00642 D22 3.12847 -0.00003 -0.00005 0.00114 0.00108 3.12955 D23 3.11577 -0.00015 -0.00054 0.00041 -0.00012 3.11565 D24 -0.02998 -0.00003 -0.00102 -0.00057 -0.00158 -0.03157 D25 -2.57899 0.00033 0.01474 0.10281 0.11756 -2.46144 D26 -0.49292 0.00050 0.01664 0.11499 0.13162 -0.36130 D27 1.57110 0.00006 0.01509 0.10685 0.12193 1.69303 D28 0.57989 0.00032 0.01575 0.10473 0.12050 0.70039 D29 2.66597 0.00049 0.01765 0.11690 0.13456 2.80053 D30 -1.55320 0.00006 0.01611 0.10877 0.12487 -1.42832 D31 0.00781 0.00005 -0.00020 -0.00097 -0.00115 0.00666 D32 3.14087 0.00010 -0.00030 0.00011 -0.00019 3.14068 D33 -3.12963 -0.00007 0.00029 0.00001 0.00030 -3.12933 D34 0.00343 -0.00002 0.00018 0.00108 0.00126 0.00469 D35 -0.00320 -0.00021 -0.01915 -0.15996 -0.17916 -0.18236 D36 2.15440 -0.00006 -0.01795 -0.15554 -0.17344 1.98096 D37 -2.13111 0.00005 -0.01821 -0.15685 -0.17506 -2.30617 D38 -1.27087 -0.00065 0.01066 0.09897 0.10963 -1.16124 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.202187 0.001800 NO RMS Displacement 0.064642 0.001200 NO Predicted change in Energy=-5.364420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711500 -1.095640 -0.038576 2 6 0 1.491260 -1.422079 0.551671 3 6 0 0.459686 -0.469316 0.630577 4 6 0 0.663148 0.818616 0.103465 5 6 0 1.893964 1.134300 -0.494894 6 6 0 2.914494 0.186394 -0.563159 7 1 0 -0.891481 -0.428740 2.296866 8 1 0 3.505720 -1.838470 -0.095595 9 1 0 1.334306 -2.422372 0.951275 10 6 0 -0.832839 -0.831227 1.267035 11 6 0 -0.376115 1.900558 0.170800 12 1 0 2.053812 2.126956 -0.915229 13 1 0 3.864659 0.439933 -1.029534 14 1 0 -0.402574 2.501295 -0.762708 15 8 0 -2.124166 -0.658442 -1.066392 16 16 0 -2.232587 -0.105311 0.279707 17 8 0 -1.729430 1.480523 0.370889 18 1 0 -0.187158 2.573911 1.035371 19 1 0 -0.965834 -1.923759 1.353381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394252 0.000000 3 C 2.431195 1.406458 0.000000 4 C 2.807186 2.430508 1.406418 0.000000 5 C 2.418516 2.791512 2.428049 1.404493 0.000000 6 C 1.400002 2.419840 2.807319 2.431594 1.394512 7 H 4.345171 3.116068 2.145651 2.963743 4.242137 8 H 1.088960 2.156475 3.417635 3.896145 3.405078 9 H 2.153296 1.088533 2.163847 3.416612 3.880017 10 C 3.786406 2.502456 1.485490 2.512739 3.795148 11 C 4.307482 3.830412 2.554655 1.501732 2.486676 12 H 3.403851 3.881225 3.416341 2.164126 1.089770 13 H 2.160962 3.405924 3.895708 3.417127 2.156762 14 H 4.812459 4.550501 3.392531 2.171964 2.685980 15 O 4.962983 4.033927 3.097057 3.364429 4.436880 16 S 5.052330 3.959150 2.739333 3.044664 4.377792 17 O 5.150352 4.339426 2.943050 2.496811 3.741448 18 H 4.798039 4.361076 3.137435 2.161603 2.957238 19 H 4.018222 2.632818 2.161008 3.425856 4.576712 6 7 8 9 10 6 C 0.000000 7 H 4.800372 0.000000 8 H 2.160611 5.200633 0.000000 9 H 3.405314 3.277089 2.480305 0.000000 10 C 4.292746 1.107243 4.657724 2.707021 0.000000 11 C 3.782215 3.195526 5.396289 4.714064 2.978754 12 H 2.151861 5.052117 4.301679 4.969699 4.673958 13 H 1.088394 5.868594 2.488413 4.303380 5.381130 14 H 4.049879 4.264402 5.878211 5.495178 3.925645 15 O 5.133720 3.589398 5.833569 4.375323 2.672500 16 S 5.223787 2.443788 6.006068 4.306100 1.860393 17 O 4.910523 2.838456 6.216117 4.995590 2.636502 18 H 4.227975 3.332169 5.863918 5.223482 3.473548 19 H 4.814853 1.769399 4.701234 2.387666 1.103978 11 12 13 14 15 11 C 0.000000 12 H 2.671191 0.000000 13 H 4.643100 2.477555 0.000000 14 H 1.110415 2.489423 4.746544 0.000000 15 O 3.336886 5.023624 6.088826 3.611100 0.000000 16 S 2.735298 4.978363 6.260016 3.351114 1.459347 17 O 1.431058 4.047826 5.859849 2.021772 2.607061 18 H 1.112022 3.004423 5.023436 1.812392 4.314802 19 H 4.046191 5.538334 5.882090 4.937225 2.966152 16 17 18 19 16 S 0.000000 17 O 1.666238 0.000000 18 H 3.454422 2.003905 0.000000 19 H 2.462558 3.624570 4.575642 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868742 -0.898176 -0.154899 2 6 0 1.647418 -1.430617 0.255969 3 6 0 0.527519 -0.597159 0.427141 4 6 0 0.643888 0.781562 0.174952 5 6 0 1.877285 1.305938 -0.245001 6 6 0 2.985032 0.474246 -0.405782 7 1 0 -0.931802 -0.994127 1.949186 8 1 0 3.731588 -1.549676 -0.284810 9 1 0 1.558765 -2.499403 0.442358 10 6 0 -0.765398 -1.179129 0.870265 11 6 0 -0.495058 1.742911 0.358820 12 1 0 1.970946 2.371590 -0.452875 13 1 0 3.936563 0.889545 -0.732454 14 1 0 -0.514471 2.512313 -0.441596 15 8 0 -1.905298 -0.651441 -1.488640 16 16 0 -2.156912 -0.385727 -0.075920 17 8 0 -1.813136 1.185599 0.358942 18 1 0 -0.429866 2.244876 1.348958 19 1 0 -0.800205 -2.274205 0.734750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137582 0.7683992 0.6437917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7603784999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012451 -0.003668 -0.000096 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770816876479E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056648 0.000048800 0.000031170 2 6 -0.000041785 0.000030897 -0.000227752 3 6 -0.000898279 0.000016502 0.000333738 4 6 -0.000276130 0.000015938 0.000644496 5 6 0.000321058 -0.000018893 -0.000685180 6 6 0.000013648 -0.000070739 -0.000121935 7 1 -0.000678657 0.000096415 -0.001235788 8 1 -0.000051932 -0.000027710 0.000025012 9 1 -0.000013640 -0.000023640 -0.000032902 10 6 -0.005501894 0.002844744 -0.002937611 11 6 0.000398581 -0.000138460 -0.000182352 12 1 0.000025704 0.000007539 0.000096451 13 1 -0.000026379 0.000058811 0.000093213 14 1 0.000021326 -0.000094545 -0.000348892 15 8 -0.000642785 0.000275667 0.000294482 16 16 0.009491225 -0.005231124 0.004146640 17 8 -0.001140438 0.001494801 0.000794429 18 1 -0.000123490 0.000003957 -0.000029706 19 1 -0.000819485 0.000711042 -0.000657513 ------------------------------------------------------------------- Cartesian Forces: Max 0.009491225 RMS 0.001837409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.032041052 RMS 0.006567903 Search for a local minimum. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 24 23 DE= 1.75D-04 DEPred=-5.36D-05 R=-3.27D+00 Trust test=-3.27D+00 RLast= 4.66D-01 DXMaxT set to 2.64D-01 ITU= -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62021. Iteration 1 RMS(Cart)= 0.04192546 RMS(Int)= 0.00107174 Iteration 2 RMS(Cart)= 0.00233136 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 0.00158 -0.00006 0.00000 -0.00006 2.63469 R2 2.64562 0.00245 0.00062 0.00000 0.00062 2.64624 R3 2.05784 -0.00002 0.00009 0.00000 0.00009 2.05792 R4 2.65782 -0.00087 -0.00070 0.00000 -0.00070 2.65712 R5 2.05703 0.00001 -0.00013 0.00000 -0.00013 2.05690 R6 2.65775 -0.00643 0.00086 0.00000 0.00086 2.65861 R7 2.80717 0.00313 0.00013 0.00000 0.00013 2.80730 R8 2.65411 -0.00113 -0.00049 0.00000 -0.00049 2.65361 R9 2.83786 -0.00799 -0.00091 0.00000 -0.00091 2.83696 R10 2.63525 0.00076 -0.00015 0.00000 -0.00014 2.63510 R11 2.05937 -0.00003 -0.00013 0.00000 -0.00013 2.05923 R12 2.05677 -0.00005 0.00004 0.00000 0.00004 2.05681 R13 2.09239 -0.00108 -0.00046 0.00000 -0.00046 2.09193 R14 2.08622 -0.00066 -0.00096 0.00000 -0.00096 2.08526 R15 2.09838 0.00024 -0.00013 0.00000 -0.00013 2.09826 R16 2.70431 -0.00554 0.00141 0.00000 0.00141 2.70572 R17 2.10142 -0.00004 -0.00100 0.00000 -0.00100 2.10042 R18 2.75777 -0.00042 -0.00075 0.00000 -0.00075 2.75701 R19 3.14873 0.00180 0.00431 0.00000 0.00431 3.15304 A1 2.09431 0.00093 0.00075 0.00000 0.00075 2.09507 A2 2.09528 -0.00053 0.00010 0.00000 0.00010 2.09538 A3 2.09358 -0.00040 -0.00086 0.00000 -0.00086 2.09273 A4 2.10257 -0.00236 -0.00192 0.00000 -0.00192 2.10065 A5 2.09065 0.00117 0.00153 0.00000 0.00153 2.09218 A6 2.08996 0.00118 0.00039 0.00000 0.00039 2.09035 A7 2.08658 0.00016 0.00153 0.00000 0.00154 2.08811 A8 2.09114 0.01013 0.00598 0.00000 0.00599 2.09713 A9 2.10547 -0.01029 -0.00759 0.00000 -0.00758 2.09789 A10 2.08551 0.00550 0.00010 0.00000 0.00009 2.08560 A11 2.14462 -0.02202 -0.01015 0.00000 -0.01015 2.13447 A12 2.05289 0.01655 0.01008 0.00000 0.01008 2.06297 A13 2.10528 -0.00422 -0.00126 0.00000 -0.00126 2.10402 A14 2.09163 0.00210 -0.00018 0.00000 -0.00018 2.09145 A15 2.08626 0.00212 0.00144 0.00000 0.00144 2.08771 A16 2.09210 -0.00003 0.00079 0.00000 0.00079 2.09289 A17 2.09492 0.00006 -0.00093 0.00000 -0.00094 2.09399 A18 2.09614 -0.00003 0.00014 0.00000 0.00014 2.09628 A19 1.93480 0.00100 0.00313 0.00000 0.00314 1.93794 A20 1.95998 0.00120 0.00325 0.00000 0.00326 1.96324 A21 1.85523 0.00010 0.00059 0.00000 0.00060 1.85582 A22 1.94826 0.00534 0.00329 0.00000 0.00331 1.95157 A23 2.03672 -0.03204 -0.00594 0.00000 -0.00594 2.03078 A24 1.93213 0.00922 0.00048 0.00000 0.00048 1.93261 A25 1.82740 0.01492 -0.00516 0.00000 -0.00516 1.82225 A26 1.90718 -0.00192 0.00006 0.00000 0.00006 1.90723 A27 1.80258 0.00532 0.00742 0.00000 0.00742 1.81000 A28 1.97010 0.00024 0.00112 0.00000 0.00112 1.97122 A29 2.16188 -0.02696 -0.00001 0.00000 -0.00001 2.16187 D1 -0.00487 -0.00061 -0.00044 0.00000 -0.00043 -0.00530 D2 3.13302 -0.00144 -0.00066 0.00000 -0.00065 3.13237 D3 3.14107 0.00018 0.00062 0.00000 0.00062 -3.14150 D4 -0.00423 -0.00065 0.00040 0.00000 0.00040 -0.00383 D5 -0.00099 0.00059 0.00030 0.00000 0.00030 -0.00069 D6 -3.13502 0.00052 0.00089 0.00000 0.00089 -3.13412 D7 3.13626 -0.00020 -0.00075 0.00000 -0.00074 3.13552 D8 0.00224 -0.00027 -0.00016 0.00000 -0.00016 0.00208 D9 0.00506 -0.00054 -0.00043 0.00000 -0.00044 0.00463 D10 -3.13765 -0.00314 -0.01012 0.00000 -0.01010 3.13544 D11 -3.13283 0.00030 -0.00021 0.00000 -0.00022 -3.13305 D12 0.00765 -0.00231 -0.00990 0.00000 -0.00989 -0.00224 D13 0.00056 0.00170 0.00143 0.00000 0.00143 0.00198 D14 -3.12044 -0.00022 -0.00052 0.00000 -0.00053 -3.12097 D15 -3.13991 0.00431 0.01107 0.00000 0.01109 -3.12882 D16 0.02228 0.00240 0.00912 0.00000 0.00913 0.03141 D17 1.76977 0.00205 0.04537 0.00000 0.04537 1.81514 D18 -0.30259 0.00045 0.04030 0.00000 0.04031 -0.26228 D19 -1.37295 -0.00058 0.03567 0.00000 0.03566 -1.33729 D20 2.83788 -0.00218 0.03060 0.00000 0.03060 2.86847 D21 -0.00642 -0.00173 -0.00158 0.00000 -0.00157 -0.00799 D22 3.12955 -0.00086 -0.00067 0.00000 -0.00067 3.12888 D23 3.11565 -0.00036 0.00008 0.00000 0.00008 3.11573 D24 -0.03157 0.00051 0.00098 0.00000 0.00098 -0.03059 D25 -2.46144 0.00812 -0.07291 0.00000 -0.07291 -2.53435 D26 -0.36130 0.00846 -0.08163 0.00000 -0.08163 -0.44293 D27 1.69303 0.00039 -0.07562 0.00000 -0.07562 1.61741 D28 0.70039 0.00635 -0.07473 0.00000 -0.07474 0.62565 D29 2.80053 0.00669 -0.08346 0.00000 -0.08346 2.71708 D30 -1.42832 -0.00138 -0.07745 0.00000 -0.07745 -1.50577 D31 0.00666 0.00057 0.00071 0.00000 0.00071 0.00737 D32 3.14068 0.00064 0.00012 0.00000 0.00011 3.14079 D33 -3.12933 -0.00029 -0.00019 0.00000 -0.00019 -3.12952 D34 0.00469 -0.00022 -0.00078 0.00000 -0.00078 0.00391 D35 -0.18236 0.00506 0.11111 0.00000 0.11113 -0.07123 D36 1.98096 0.00268 0.10757 0.00000 0.10756 2.08851 D37 -2.30617 0.00831 0.10857 0.00000 0.10857 -2.19760 D38 -1.16124 -0.00158 -0.06799 0.00000 -0.06799 -1.22923 Item Value Threshold Converged? Maximum Force 0.032041 0.000450 NO RMS Force 0.006568 0.000300 NO Maximum Displacement 0.123766 0.001800 NO RMS Displacement 0.040778 0.001200 NO Predicted change in Energy=-1.553095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.701052 -1.100321 -0.051356 2 6 0 1.485461 -1.420318 0.551794 3 6 0 0.461342 -0.460857 0.639509 4 6 0 0.666428 0.826150 0.109557 5 6 0 1.891946 1.134532 -0.502712 6 6 0 2.905742 0.180213 -0.579805 7 1 0 -0.909523 -0.372069 2.290498 8 1 0 3.490836 -1.847253 -0.116701 9 1 0 1.326133 -2.419125 0.953982 10 6 0 -0.834957 -0.809021 1.276119 11 6 0 -0.375625 1.903575 0.193466 12 1 0 2.052323 2.125948 -0.925581 13 1 0 3.852564 0.426784 -1.056647 14 1 0 -0.368351 2.555576 -0.705265 15 8 0 -2.065418 -0.719034 -1.082013 16 16 0 -2.204120 -0.133653 0.247129 17 8 0 -1.734432 1.466333 0.305395 18 1 0 -0.224196 2.527578 1.100718 19 1 0 -0.966838 -1.897908 1.396862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394220 0.000000 3 C 2.429508 1.406087 0.000000 4 C 2.806578 2.431668 1.406875 0.000000 5 C 2.419286 2.793649 2.428284 1.404232 0.000000 6 C 1.400330 2.420623 2.805850 2.430428 1.394436 7 H 4.364732 3.139724 2.147771 2.945481 4.233214 8 H 1.089007 2.156546 3.416399 3.895582 3.405363 9 H 2.154147 1.088465 2.163694 3.417613 3.882085 10 C 3.788193 2.506526 1.485558 2.507750 3.791786 11 C 4.306887 3.826265 2.547549 1.501253 2.493585 12 H 3.404987 3.883294 3.416473 2.163721 1.089699 13 H 2.160705 3.406178 3.894258 3.416283 2.156798 14 H 4.818134 4.563392 3.405242 2.173848 2.677561 15 O 4.891510 3.971130 3.068357 3.357144 4.408178 16 S 5.008418 3.919354 2.713984 3.029883 4.352965 17 O 5.136974 4.331418 2.940598 2.492452 3.730114 18 H 4.800625 4.337064 3.100551 2.161127 2.998270 19 H 4.023294 2.637424 2.162960 3.427128 4.580035 6 7 8 9 10 6 C 0.000000 7 H 4.806236 0.000000 8 H 2.160421 5.228187 0.000000 9 H 3.406498 3.312835 2.481802 0.000000 10 C 4.291372 1.107002 4.661584 2.714133 0.000000 11 C 3.786198 3.140246 5.395779 4.707452 2.956569 12 H 2.152619 5.035453 4.302317 4.971700 4.668823 13 H 1.088415 5.875290 2.487085 4.304032 5.379765 14 H 4.046946 4.223573 5.884270 5.511082 3.932444 15 O 5.076741 3.581943 5.751232 4.305602 2.661376 16 S 5.185848 2.430675 5.958298 4.264470 1.841073 17 O 4.895805 2.828574 6.201729 4.988437 2.632223 18 H 4.258027 3.208302 5.867088 5.186032 3.396570 19 H 4.818992 1.769197 4.707898 2.392807 1.103470 11 12 13 14 15 11 C 0.000000 12 H 2.682656 0.000000 13 H 4.649869 2.478953 0.000000 14 H 1.110349 2.468356 4.740396 0.000000 15 O 3.370509 5.007413 6.027940 3.707432 0.000000 16 S 2.737987 4.959672 6.220719 3.392499 1.458948 17 O 1.431805 4.036076 5.843830 2.018431 2.609652 18 H 1.111492 3.074041 5.068287 1.811943 4.323760 19 H 4.031001 5.540802 5.886471 4.960912 2.956594 16 17 18 19 16 S 0.000000 17 O 1.668519 0.000000 18 H 3.425034 2.009873 0.000000 19 H 2.442407 3.619201 4.497126 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846399 -0.908264 -0.153080 2 6 0 1.626899 -1.427301 0.279666 3 6 0 0.516900 -0.582145 0.454862 4 6 0 0.640223 0.793200 0.185577 5 6 0 1.871246 1.303329 -0.257389 6 6 0 2.969811 0.460431 -0.422097 7 1 0 -0.964004 -0.909082 1.975702 8 1 0 3.702890 -1.567331 -0.287205 9 1 0 1.531636 -2.492973 0.479727 10 6 0 -0.782502 -1.141187 0.908633 11 6 0 -0.497973 1.753228 0.376931 12 1 0 1.969604 2.365718 -0.478969 13 1 0 3.920392 0.863411 -0.766556 14 1 0 -0.489244 2.560751 -0.385109 15 8 0 -1.855147 -0.704807 -1.487599 16 16 0 -2.134866 -0.391226 -0.090476 17 8 0 -1.816273 1.200531 0.295225 18 1 0 -0.464587 2.205812 1.391558 19 1 0 -0.823498 -2.240233 0.818830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9956147 0.7781400 0.6511543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1736709052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004478 -0.001205 -0.000001 Ang= -0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007964 0.002463 0.000098 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772865089007E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141411 0.000238775 -0.000119307 2 6 -0.000289522 0.000222757 -0.000008099 3 6 0.000211163 -0.000226476 0.000341363 4 6 -0.000086389 -0.000236195 0.000341814 5 6 -0.000106082 0.000216991 -0.000337273 6 6 0.000148653 -0.000391009 -0.000045939 7 1 -0.000324715 0.000004347 -0.000575180 8 1 -0.000059086 -0.000050511 0.000055012 9 1 0.000022602 -0.000039276 -0.000078152 10 6 -0.001529390 0.000927777 -0.000807094 11 6 0.000592472 -0.000039683 -0.000160708 12 1 0.000049469 -0.000005588 0.000036421 13 1 -0.000022963 0.000092557 0.000072175 14 1 -0.000061362 -0.000078666 -0.000223544 15 8 -0.000274992 0.000150032 -0.000141972 16 16 0.002681544 -0.001683947 0.001332908 17 8 -0.000895992 0.001055825 0.000378314 18 1 -0.000051410 0.000068151 0.000005029 19 1 -0.000145408 -0.000225861 -0.000065768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681544 RMS 0.000589281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007875030 RMS 0.001642379 Search for a local minimum. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 22 24 23 25 ITU= 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.01507 0.01665 0.01782 0.01964 Eigenvalues --- 0.01984 0.02090 0.02106 0.02132 0.02205 Eigenvalues --- 0.02835 0.05095 0.05652 0.06075 0.10713 Eigenvalues --- 0.11342 0.13295 0.15004 0.16000 0.16002 Eigenvalues --- 0.16008 0.16426 0.16915 0.19575 0.22002 Eigenvalues --- 0.22637 0.24039 0.24823 0.27313 0.27631 Eigenvalues --- 0.34218 0.34628 0.34798 0.34805 0.34897 Eigenvalues --- 0.35008 0.35071 0.35472 0.35880 0.38290 Eigenvalues --- 0.39741 0.41131 0.41370 0.42850 0.46472 Eigenvalues --- 0.47284 0.49080 0.71974 1.00316 1.19422 Eigenvalues --- 8.64519 RFO step: Lambda=-6.25476628D-05 EMin= 8.43518350D-04 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.02174564 RMS(Int)= 0.00030876 Iteration 2 RMS(Cart)= 0.00060556 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 0.00049 0.00000 0.00088 0.00088 2.63557 R2 2.64624 0.00040 0.00000 -0.00118 -0.00118 2.64506 R3 2.05792 -0.00001 0.00000 -0.00005 -0.00005 2.05787 R4 2.65712 -0.00043 0.00000 -0.00047 -0.00047 2.65665 R5 2.05690 0.00000 0.00000 0.00014 0.00014 2.05704 R6 2.65861 -0.00137 0.00000 -0.00004 -0.00004 2.65857 R7 2.80730 0.00096 0.00000 0.00050 0.00050 2.80780 R8 2.65361 -0.00018 0.00000 0.00009 0.00009 2.65370 R9 2.83696 -0.00169 0.00000 0.00073 0.00073 2.83769 R10 2.63510 0.00035 0.00000 0.00109 0.00109 2.63619 R11 2.05923 -0.00001 0.00000 0.00002 0.00002 2.05925 R12 2.05681 -0.00003 0.00000 -0.00011 -0.00011 2.05670 R13 2.09193 -0.00050 0.00000 -0.00039 -0.00039 2.09154 R14 2.08526 0.00023 0.00000 0.00232 0.00232 2.08758 R15 2.09826 0.00013 0.00000 0.00048 0.00048 2.09873 R16 2.70572 -0.00116 0.00000 0.00103 0.00103 2.70675 R17 2.10042 0.00004 0.00000 0.00041 0.00041 2.10083 R18 2.75701 0.00004 0.00000 0.00068 0.00068 2.75769 R19 3.15304 0.00075 0.00000 -0.00012 -0.00012 3.15293 A1 2.09507 0.00025 0.00000 -0.00021 -0.00021 2.09486 A2 2.09538 -0.00022 0.00000 -0.00122 -0.00122 2.09416 A3 2.09273 -0.00003 0.00000 0.00143 0.00143 2.09416 A4 2.10065 -0.00046 0.00000 0.00140 0.00140 2.10205 A5 2.09218 0.00017 0.00000 -0.00195 -0.00195 2.09023 A6 2.09035 0.00029 0.00000 0.00055 0.00055 2.09089 A7 2.08811 -0.00003 0.00000 -0.00149 -0.00149 2.08662 A8 2.09713 0.00240 0.00000 -0.00245 -0.00245 2.09468 A9 2.09789 -0.00238 0.00000 0.00397 0.00397 2.10185 A10 2.08560 0.00131 0.00000 0.00065 0.00065 2.08625 A11 2.13447 -0.00494 0.00000 0.00517 0.00516 2.13964 A12 2.06297 0.00364 0.00000 -0.00586 -0.00586 2.05711 A13 2.10402 -0.00102 0.00000 0.00030 0.00030 2.10432 A14 2.09145 0.00055 0.00000 0.00098 0.00098 2.09243 A15 2.08771 0.00047 0.00000 -0.00127 -0.00127 2.08643 A16 2.09289 -0.00005 0.00000 -0.00066 -0.00066 2.09223 A17 2.09399 0.00011 0.00000 0.00160 0.00160 2.09559 A18 2.09628 -0.00006 0.00000 -0.00093 -0.00093 2.09535 A19 1.93794 0.00050 0.00000 -0.00072 -0.00073 1.93721 A20 1.96324 0.00015 0.00000 -0.00284 -0.00284 1.96040 A21 1.85582 0.00002 0.00000 -0.00035 -0.00035 1.85547 A22 1.95157 0.00135 0.00000 -0.00224 -0.00224 1.94933 A23 2.03078 -0.00758 0.00000 0.00151 0.00152 2.03230 A24 1.93261 0.00211 0.00000 0.00164 0.00164 1.93425 A25 1.82225 0.00370 0.00000 0.00092 0.00092 1.82317 A26 1.90723 -0.00043 0.00000 0.00090 0.00090 1.90814 A27 1.81000 0.00103 0.00000 -0.00277 -0.00277 1.80723 A28 1.97122 -0.00023 0.00000 -0.00471 -0.00471 1.96650 A29 2.16187 -0.00788 0.00000 -0.00258 -0.00258 2.15929 D1 -0.00530 -0.00020 0.00000 -0.00147 -0.00147 -0.00677 D2 3.13237 -0.00049 0.00000 -0.00238 -0.00238 3.12999 D3 -3.14150 0.00005 0.00000 -0.00201 -0.00201 3.13967 D4 -0.00383 -0.00024 0.00000 -0.00292 -0.00292 -0.00675 D5 -0.00069 0.00019 0.00000 0.00001 0.00001 -0.00068 D6 -3.13412 0.00013 0.00000 -0.00170 -0.00170 -3.13582 D7 3.13552 -0.00006 0.00000 0.00054 0.00054 3.13606 D8 0.00208 -0.00012 0.00000 -0.00116 -0.00116 0.00092 D9 0.00463 -0.00016 0.00000 0.00220 0.00221 0.00683 D10 3.13544 -0.00101 0.00000 0.00477 0.00477 3.14020 D11 -3.13305 0.00012 0.00000 0.00312 0.00312 -3.12993 D12 -0.00224 -0.00072 0.00000 0.00569 0.00569 0.00344 D13 0.00198 0.00054 0.00000 -0.00149 -0.00149 0.00050 D14 -3.12097 0.00008 0.00000 0.00127 0.00128 -3.11969 D15 -3.12882 0.00135 0.00000 -0.00401 -0.00402 -3.13284 D16 0.03141 0.00090 0.00000 -0.00126 -0.00125 0.03016 D17 1.81514 0.00076 0.00000 -0.02675 -0.02675 1.78839 D18 -0.26228 0.00030 0.00000 -0.02390 -0.02391 -0.28618 D19 -1.33729 -0.00008 0.00000 -0.02420 -0.02420 -1.36149 D20 2.86847 -0.00054 0.00000 -0.02136 -0.02136 2.84711 D21 -0.00799 -0.00055 0.00000 0.00005 0.00005 -0.00794 D22 3.12888 -0.00023 0.00000 0.00056 0.00055 3.12944 D23 3.11573 -0.00020 0.00000 -0.00248 -0.00248 3.11325 D24 -0.03059 0.00011 0.00000 -0.00198 -0.00197 -0.03256 D25 -2.53435 0.00210 0.00000 0.03982 0.03982 -2.49452 D26 -0.44293 0.00249 0.00001 0.04039 0.04039 -0.40253 D27 1.61741 0.00020 0.00000 0.03905 0.03906 1.65647 D28 0.62565 0.00167 0.00000 0.04248 0.04248 0.66814 D29 2.71708 0.00206 0.00001 0.04305 0.04305 2.76013 D30 -1.50577 -0.00023 0.00000 0.04171 0.04172 -1.46405 D31 0.00737 0.00018 0.00000 0.00069 0.00070 0.00806 D32 3.14079 0.00024 0.00000 0.00241 0.00241 -3.13998 D33 -3.12952 -0.00013 0.00000 0.00018 0.00019 -3.12933 D34 0.00391 -0.00007 0.00000 0.00190 0.00190 0.00581 D35 -0.07123 0.00082 -0.00001 -0.05323 -0.05324 -0.12447 D36 2.08851 0.00054 -0.00001 -0.05443 -0.05444 2.03407 D37 -2.19760 0.00190 -0.00001 -0.05417 -0.05418 -2.25178 D38 -1.22923 -0.00084 0.00000 0.02653 0.02654 -1.20269 Item Value Threshold Converged? Maximum Force 0.007875 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.066259 0.001800 NO RMS Displacement 0.021979 0.001200 NO Predicted change in Energy=-3.197129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706180 -1.097280 -0.044183 2 6 0 1.487397 -1.420439 0.551871 3 6 0 0.459884 -0.464620 0.635555 4 6 0 0.664549 0.822447 0.105642 5 6 0 1.892416 1.134390 -0.500189 6 6 0 2.910318 0.183149 -0.571444 7 1 0 -0.901761 -0.404593 2.294872 8 1 0 3.497701 -1.842841 -0.103442 9 1 0 1.329433 -2.420844 0.950818 10 6 0 -0.835479 -0.819552 1.270954 11 6 0 -0.374989 1.903389 0.182127 12 1 0 2.053071 2.125940 -0.922656 13 1 0 3.859220 0.434393 -1.041534 14 1 0 -0.387156 2.526889 -0.736859 15 8 0 -2.093943 -0.686464 -1.072057 16 16 0 -2.211873 -0.123157 0.268970 17 8 0 -1.732005 1.473202 0.340458 18 1 0 -0.203453 2.554815 1.066500 19 1 0 -0.969145 -1.911694 1.369549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394684 0.000000 3 C 2.430668 1.405837 0.000000 4 C 2.806431 2.430378 1.406854 0.000000 5 C 2.418781 2.792493 2.428764 1.404278 0.000000 6 C 1.399705 2.420337 2.807326 2.431178 1.395013 7 H 4.355253 3.126991 2.147326 2.958324 4.241256 8 H 1.088981 2.156195 3.416715 3.895411 3.405620 9 H 2.153434 1.088541 2.163866 3.416918 3.880986 10 C 3.788148 2.504775 1.485824 2.510816 3.794239 11 C 4.306835 3.827927 2.551485 1.501641 2.489586 12 H 3.404029 3.882141 3.417202 2.164367 1.089707 13 H 2.161072 3.406594 3.895682 3.416507 2.156703 14 H 4.814885 4.555893 3.398546 2.172789 2.681700 15 O 4.926101 4.000232 3.080127 3.357539 4.419683 16 S 5.023368 3.930340 2.718320 3.032268 4.360988 17 O 5.143229 4.333867 2.940512 2.494412 3.736028 18 H 4.799727 4.350455 3.121332 2.162816 2.977380 19 H 4.021184 2.635247 2.162150 3.426652 4.578545 6 7 8 9 10 6 C 0.000000 7 H 4.805533 0.000000 8 H 2.160713 5.213034 0.000000 9 H 3.405475 3.293929 2.479302 0.000000 10 C 4.293115 1.106793 4.659671 2.711727 0.000000 11 C 3.784222 3.173005 5.395694 4.711149 2.968502 12 H 2.152361 5.048477 4.302242 4.970594 4.672427 13 H 1.088358 5.873878 2.489278 4.303681 5.381466 14 H 4.048927 4.248504 5.881145 5.502271 3.928227 15 O 5.103868 3.582870 5.791537 4.338156 2.662920 16 S 5.199708 2.428966 5.974549 4.276111 1.839402 17 O 4.903770 2.834634 6.208302 4.990845 2.631787 18 H 4.243021 3.279424 5.865721 5.207715 3.439129 19 H 4.817266 1.769779 4.703951 2.391240 1.104700 11 12 13 14 15 11 C 0.000000 12 H 2.676855 0.000000 13 H 4.645839 2.477426 0.000000 14 H 1.110601 2.479917 4.743740 0.000000 15 O 3.351883 5.012950 6.057838 3.653918 0.000000 16 S 2.736526 4.966705 6.235901 3.371057 1.459306 17 O 1.432348 4.043306 5.852420 2.019774 2.605831 18 H 1.111709 3.038516 5.044335 1.812906 4.318942 19 H 4.039536 5.539900 5.884773 4.947391 2.954284 16 17 18 19 16 S 0.000000 17 O 1.668456 0.000000 18 H 3.441124 2.008356 0.000000 19 H 2.440187 3.619186 4.541786 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855977 -0.904063 -0.152429 2 6 0 1.633990 -1.429265 0.267157 3 6 0 0.519753 -0.589707 0.440346 4 6 0 0.641273 0.787388 0.179426 5 6 0 1.873985 1.304209 -0.251053 6 6 0 2.977401 0.465986 -0.412037 7 1 0 -0.952307 -0.956653 1.960017 8 1 0 3.714798 -1.560869 -0.282477 9 1 0 1.541533 -2.497059 0.457393 10 6 0 -0.778094 -1.159491 0.886008 11 6 0 -0.495903 1.749796 0.367914 12 1 0 1.971542 2.368096 -0.465733 13 1 0 3.929245 0.875705 -0.744674 14 1 0 -0.502163 2.536355 -0.416126 15 8 0 -1.879680 -0.673350 -1.489139 16 16 0 -2.140585 -0.390689 -0.081443 17 8 0 -1.815346 1.193874 0.327366 18 1 0 -0.446000 2.229221 1.369691 19 1 0 -0.817376 -2.257082 0.767208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053651 0.7745457 0.6482134 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0469727800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004281 -0.001067 0.000114 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773327949220E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133000 -0.000053595 0.000072139 2 6 0.000039550 -0.000028250 -0.000177688 3 6 0.000150760 -0.000026857 0.000180629 4 6 -0.000093170 0.000275900 0.000690775 5 6 0.000257066 -0.000233692 -0.000375131 6 6 -0.000129140 0.000143489 -0.000029728 7 1 -0.000310805 0.000131079 -0.000459407 8 1 -0.000008293 0.000000424 -0.000015819 9 1 -0.000022450 0.000014307 0.000038505 10 6 -0.001383276 0.000350326 -0.001028102 11 6 -0.000218039 -0.000349598 -0.000449699 12 1 -0.000030512 -0.000001708 0.000074163 13 1 -0.000006329 -0.000006633 0.000025984 14 1 0.000077223 -0.000030173 -0.000152054 15 8 -0.000162992 -0.000001899 -0.000009418 16 16 0.002384645 -0.001616033 0.000978189 17 8 -0.000214641 0.001369280 0.000762413 18 1 -0.000086478 -0.000109147 -0.000101870 19 1 -0.000110117 0.000172782 -0.000023880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384645 RMS 0.000540682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007349169 RMS 0.001573891 Search for a local minimum. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 22 24 23 25 26 DE= -4.63D-05 DEPred=-3.20D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 4.4400D-01 4.4715D-01 Trust test= 1.45D+00 RLast= 1.49D-01 DXMaxT set to 4.44D-01 ITU= 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 ITU= -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.01532 0.01723 0.01818 0.01966 Eigenvalues --- 0.01980 0.02089 0.02107 0.02133 0.02187 Eigenvalues --- 0.02800 0.04917 0.05679 0.06083 0.10734 Eigenvalues --- 0.11347 0.13281 0.14375 0.16000 0.16001 Eigenvalues --- 0.16008 0.16433 0.16924 0.18374 0.22001 Eigenvalues --- 0.22625 0.23798 0.24897 0.26546 0.27955 Eigenvalues --- 0.34063 0.34605 0.34799 0.34837 0.34914 Eigenvalues --- 0.35007 0.35071 0.35147 0.35869 0.38053 Eigenvalues --- 0.39702 0.40558 0.41413 0.43001 0.46315 Eigenvalues --- 0.47281 0.49472 0.72294 0.99821 1.18730 Eigenvalues --- 5.48711 RFO step: Lambda=-4.63039764D-05 EMin= 9.15026518D-04 Quartic linear search produced a step of 1.20809. Iteration 1 RMS(Cart)= 0.02780516 RMS(Int)= 0.00055462 Iteration 2 RMS(Cart)= 0.00117143 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 0.00022 0.00106 -0.00028 0.00078 2.63635 R2 2.64506 0.00059 -0.00143 0.00011 -0.00131 2.64375 R3 2.05787 -0.00001 -0.00006 0.00000 -0.00006 2.05782 R4 2.65665 -0.00025 -0.00057 -0.00013 -0.00070 2.65594 R5 2.05704 0.00000 0.00017 0.00002 0.00019 2.05723 R6 2.65857 -0.00138 -0.00005 0.00017 0.00012 2.65869 R7 2.80780 0.00077 0.00061 0.00016 0.00076 2.80856 R8 2.65370 -0.00019 0.00011 0.00010 0.00021 2.65391 R9 2.83769 -0.00171 0.00089 0.00023 0.00112 2.83881 R10 2.63619 0.00002 0.00132 -0.00038 0.00093 2.63712 R11 2.05925 -0.00003 0.00002 -0.00013 -0.00011 2.05914 R12 2.05670 -0.00002 -0.00013 -0.00001 -0.00014 2.05656 R13 2.09154 -0.00036 -0.00048 0.00005 -0.00043 2.09111 R14 2.08758 -0.00016 0.00281 -0.00026 0.00255 2.09013 R15 2.09873 0.00011 0.00057 0.00024 0.00082 2.09955 R16 2.70675 -0.00164 0.00124 -0.00071 0.00053 2.70728 R17 2.10083 -0.00016 0.00049 -0.00062 -0.00012 2.10070 R18 2.75769 0.00000 0.00082 0.00021 0.00103 2.75872 R19 3.15293 0.00087 -0.00014 0.00070 0.00055 3.15348 A1 2.09486 0.00020 -0.00025 -0.00002 -0.00028 2.09458 A2 2.09416 -0.00010 -0.00148 0.00018 -0.00130 2.09286 A3 2.09416 -0.00011 0.00173 -0.00015 0.00158 2.09574 A4 2.10205 -0.00057 0.00169 -0.00017 0.00153 2.10357 A5 2.09023 0.00032 -0.00236 0.00041 -0.00195 2.08829 A6 2.09089 0.00025 0.00066 -0.00024 0.00042 2.09131 A7 2.08662 0.00016 -0.00180 0.00036 -0.00144 2.08518 A8 2.09468 0.00225 -0.00296 -0.00014 -0.00310 2.09157 A9 2.10185 -0.00241 0.00479 -0.00024 0.00455 2.10641 A10 2.08625 0.00108 0.00078 -0.00040 0.00038 2.08662 A11 2.13964 -0.00480 0.00624 -0.00008 0.00616 2.14579 A12 2.05711 0.00373 -0.00708 0.00056 -0.00651 2.05060 A13 2.10432 -0.00091 0.00036 0.00008 0.00045 2.10477 A14 2.09243 0.00040 0.00118 -0.00043 0.00075 2.09318 A15 2.08643 0.00050 -0.00154 0.00034 -0.00120 2.08524 A16 2.09223 0.00004 -0.00080 0.00015 -0.00065 2.09158 A17 2.09559 -0.00003 0.00193 -0.00027 0.00167 2.09726 A18 2.09535 -0.00001 -0.00112 0.00012 -0.00101 2.09434 A19 1.93721 0.00039 -0.00088 -0.00014 -0.00102 1.93619 A20 1.96040 0.00024 -0.00344 -0.00007 -0.00352 1.95688 A21 1.85547 0.00001 -0.00043 -0.00023 -0.00067 1.85480 A22 1.94933 0.00115 -0.00270 -0.00115 -0.00385 1.94548 A23 2.03230 -0.00715 0.00183 -0.00062 0.00121 2.03351 A24 1.93425 0.00202 0.00198 0.00012 0.00210 1.93635 A25 1.82317 0.00365 0.00111 0.00196 0.00308 1.82624 A26 1.90814 -0.00039 0.00109 0.00011 0.00120 1.90934 A27 1.80723 0.00090 -0.00334 -0.00025 -0.00359 1.80364 A28 1.96650 0.00015 -0.00570 0.00025 -0.00544 1.96106 A29 2.15929 -0.00735 -0.00312 -0.00179 -0.00491 2.15438 D1 -0.00677 -0.00017 -0.00177 0.00047 -0.00131 -0.00808 D2 3.12999 -0.00043 -0.00287 0.00082 -0.00205 3.12794 D3 3.13967 0.00007 -0.00243 0.00060 -0.00183 3.13784 D4 -0.00675 -0.00019 -0.00353 0.00095 -0.00258 -0.00933 D5 -0.00068 0.00019 0.00001 0.00021 0.00022 -0.00046 D6 -3.13582 0.00016 -0.00205 0.00080 -0.00125 -3.13707 D7 3.13606 -0.00006 0.00066 0.00008 0.00074 3.13680 D8 0.00092 -0.00009 -0.00140 0.00067 -0.00073 0.00019 D9 0.00683 -0.00020 0.00267 -0.00148 0.00119 0.00802 D10 3.14020 -0.00100 0.00576 -0.00372 0.00203 -3.14095 D11 -3.12993 0.00006 0.00377 -0.00184 0.00194 -3.12799 D12 0.00344 -0.00073 0.00687 -0.00408 0.00279 0.00623 D13 0.00050 0.00054 -0.00180 0.00180 0.00000 0.00050 D14 -3.11969 0.00004 0.00155 -0.00286 -0.00130 -3.12099 D15 -3.13284 0.00132 -0.00486 0.00405 -0.00081 -3.13365 D16 0.03016 0.00081 -0.00151 -0.00060 -0.00212 0.02804 D17 1.78839 0.00079 -0.03232 0.00262 -0.02970 1.75870 D18 -0.28618 0.00034 -0.02888 0.00306 -0.02583 -0.31202 D19 -1.36149 -0.00001 -0.02924 0.00036 -0.02887 -1.39036 D20 2.84711 -0.00045 -0.02580 0.00080 -0.02501 2.82211 D21 -0.00794 -0.00053 0.00006 -0.00114 -0.00108 -0.00902 D22 3.12944 -0.00025 0.00067 -0.00079 -0.00012 3.12931 D23 3.11325 -0.00015 -0.00299 0.00329 0.00030 3.11355 D24 -0.03256 0.00013 -0.00238 0.00364 0.00126 -0.03129 D25 -2.49452 0.00196 0.04811 0.00675 0.05486 -2.43966 D26 -0.40253 0.00246 0.04880 0.00800 0.05680 -0.34573 D27 1.65647 0.00023 0.04719 0.00733 0.05452 1.71100 D28 0.66814 0.00149 0.05132 0.00218 0.05350 0.72164 D29 2.76013 0.00199 0.05201 0.00343 0.05544 2.81557 D30 -1.46405 -0.00024 0.05040 0.00276 0.05316 -1.41089 D31 0.00806 0.00016 0.00084 0.00013 0.00097 0.00903 D32 -3.13998 0.00019 0.00291 -0.00046 0.00245 -3.13753 D33 -3.12933 -0.00012 0.00022 -0.00021 0.00001 -3.12932 D34 0.00581 -0.00009 0.00230 -0.00081 0.00149 0.00730 D35 -0.12447 0.00094 -0.06432 -0.01105 -0.07537 -0.19984 D36 2.03407 0.00065 -0.06577 -0.01141 -0.07718 1.95690 D37 -2.25178 0.00196 -0.06545 -0.01064 -0.07610 -2.32788 D38 -1.20269 -0.00039 0.03206 0.00810 0.04016 -1.16254 Item Value Threshold Converged? Maximum Force 0.007349 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.091422 0.001800 NO RMS Displacement 0.028226 0.001200 NO Predicted change in Energy=-3.657397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712220 -1.093742 -0.035531 2 6 0 1.490256 -1.420490 0.552968 3 6 0 0.458940 -0.468942 0.632166 4 6 0 0.663077 0.818728 0.103340 5 6 0 1.893230 1.134382 -0.496150 6 6 0 2.915440 0.186617 -0.561468 7 1 0 -0.895339 -0.445215 2.297706 8 1 0 3.505647 -1.837712 -0.088417 9 1 0 1.334004 -2.422468 0.948901 10 6 0 -0.836483 -0.833237 1.263072 11 6 0 -0.374946 1.902685 0.168537 12 1 0 2.053874 2.126163 -0.917932 13 1 0 3.866207 0.442870 -1.024865 14 1 0 -0.413232 2.486359 -0.776054 15 8 0 -2.125758 -0.642181 -1.060301 16 16 0 -2.220412 -0.109741 0.295692 17 8 0 -1.726425 1.481492 0.388836 18 1 0 -0.178583 2.590251 1.019682 19 1 0 -0.971349 -1.928691 1.334770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.431762 1.405464 0.000000 4 C 2.806388 2.429092 1.406919 0.000000 5 C 2.418150 2.791130 2.429183 1.404387 0.000000 6 C 1.399010 2.419899 2.808721 2.432011 1.395506 7 H 4.345005 3.112287 2.146778 2.973458 4.251690 8 H 1.088951 2.155749 3.416899 3.895337 3.405801 9 H 2.152695 1.088640 2.163868 3.416207 3.879702 10 C 3.787813 2.502564 1.486228 2.514487 3.797067 11 C 4.307066 3.830177 2.556351 1.502233 2.485301 12 H 3.402917 3.880716 3.417776 2.164879 1.089650 13 H 2.161398 3.406877 3.897001 3.416746 2.156470 14 H 4.809777 4.544561 3.387857 2.170891 2.688114 15 O 4.965893 4.035338 3.094369 3.356474 4.430204 16 S 5.040717 3.943769 2.724182 3.035385 4.370001 17 O 5.149125 4.335374 2.939255 2.496093 3.742404 18 H 4.800211 4.369083 3.148851 2.164802 2.951222 19 H 4.017903 2.632296 2.161075 3.425796 4.576079 6 7 8 9 10 6 C 0.000000 7 H 4.805843 0.000000 8 H 2.161026 5.196279 0.000000 9 H 3.404333 3.270899 2.476691 0.000000 10 C 4.294878 1.106568 4.657208 2.708390 0.000000 11 C 3.782121 3.211978 5.395887 4.715552 2.982666 12 H 2.152023 5.064600 4.302098 4.969238 4.676430 13 H 1.088282 5.873711 2.491585 4.303250 5.383159 14 H 4.051533 4.274875 5.876058 5.488615 3.918788 15 O 5.133169 3.581750 5.838371 4.379072 2.663981 16 S 5.215317 2.424133 5.993428 4.290602 1.836990 17 O 4.911893 2.836668 6.214456 4.992074 2.629497 18 H 4.224982 3.370629 5.865859 5.236438 3.494616 19 H 4.814289 1.770233 4.698642 2.389010 1.106051 11 12 13 14 15 11 C 0.000000 12 H 2.670117 0.000000 13 H 4.641405 2.475775 0.000000 14 H 1.111033 2.497295 4.748826 0.000000 15 O 3.324414 5.015309 6.089518 3.577891 0.000000 16 S 2.733454 4.974100 6.252694 3.339802 1.459852 17 O 1.432631 4.051407 5.861298 2.022672 2.601817 18 H 1.111644 2.992255 5.015151 1.813980 4.308878 19 H 4.049103 5.537913 5.881677 4.925418 2.953664 16 17 18 19 16 S 0.000000 17 O 1.668748 0.000000 18 H 3.461673 2.005773 0.000000 19 H 2.438938 3.618601 4.598760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.867396 -0.898099 -0.151365 2 6 0 1.643164 -1.431064 0.252983 3 6 0 0.523626 -0.598682 0.423578 4 6 0 0.642210 0.780790 0.173744 5 6 0 1.876398 1.305766 -0.242767 6 6 0 2.985555 0.473584 -0.399869 7 1 0 -0.941293 -1.015502 1.936499 8 1 0 3.729250 -1.551723 -0.277052 9 1 0 1.554567 -2.501155 0.432406 10 6 0 -0.773008 -1.182580 0.855640 11 6 0 -0.495496 1.744758 0.355667 12 1 0 1.972148 2.371422 -0.449035 13 1 0 3.938285 0.891343 -0.719467 14 1 0 -0.521769 2.500954 -0.457889 15 8 0 -1.906908 -0.631918 -1.491238 16 16 0 -2.147113 -0.390983 -0.071583 17 8 0 -1.813368 1.183134 0.370559 18 1 0 -0.425635 2.261166 1.337601 19 1 0 -0.808602 -2.277335 0.702037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0175086 0.7704871 0.6450214 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9263394211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005516 -0.001189 -0.000042 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773940374819E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349000 -0.000386579 0.000287836 2 6 0.000420525 -0.000352933 -0.000271831 3 6 -0.000140891 0.000341576 -0.000124234 4 6 -0.000141860 0.000632022 0.000919537 5 6 0.000557213 -0.000607321 -0.000262668 6 6 -0.000349645 0.000671121 -0.000057857 7 1 -0.000174876 0.000219001 -0.000166414 8 1 0.000051117 0.000055899 -0.000094325 9 1 -0.000063222 0.000057084 0.000129262 10 6 -0.001115961 -0.000233838 -0.000992747 11 6 -0.000912574 -0.000741208 -0.000858108 12 1 -0.000094959 0.000032072 0.000086243 13 1 0.000030908 -0.000106741 -0.000022471 14 1 0.000153765 0.000015676 -0.000023764 15 8 -0.000125638 -0.000110255 0.000123497 16 16 0.002070702 -0.001672619 0.000379760 17 8 0.000452612 0.001762466 0.001099938 18 1 -0.000118375 -0.000208613 -0.000100350 19 1 -0.000149839 0.000633190 -0.000051302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070702 RMS 0.000597686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006686118 RMS 0.001452415 Search for a local minimum. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 23 25 26 27 DE= -6.12D-05 DEPred=-3.66D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 7.4672D-01 6.0247D-01 Trust test= 1.67D+00 RLast= 2.01D-01 DXMaxT set to 6.02D-01 ITU= 1 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 ITU= 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.01542 0.01713 0.01853 0.01969 Eigenvalues --- 0.01977 0.02088 0.02106 0.02134 0.02214 Eigenvalues --- 0.02797 0.05172 0.05727 0.06134 0.10696 Eigenvalues --- 0.11392 0.13033 0.14447 0.15998 0.16000 Eigenvalues --- 0.16006 0.16435 0.17136 0.18133 0.22001 Eigenvalues --- 0.22616 0.23604 0.25127 0.26131 0.28333 Eigenvalues --- 0.33993 0.34590 0.34797 0.34842 0.34907 Eigenvalues --- 0.34973 0.35069 0.35448 0.35878 0.37893 Eigenvalues --- 0.39674 0.40457 0.41519 0.44014 0.46468 Eigenvalues --- 0.47286 0.51240 0.72629 0.99029 1.16723 Eigenvalues --- 3.15040 RFO step: Lambda=-7.45350879D-05 EMin= 7.47249564D-04 Quartic linear search produced a step of 1.61001. Iteration 1 RMS(Cart)= 0.04772451 RMS(Int)= 0.00174635 Iteration 2 RMS(Cart)= 0.00381305 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00001084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00001 0.00125 -0.00053 0.00073 2.63708 R2 2.64375 0.00081 -0.00212 0.00075 -0.00137 2.64238 R3 2.05782 0.00000 -0.00009 0.00003 -0.00006 2.05776 R4 2.65594 0.00009 -0.00113 0.00079 -0.00034 2.65560 R5 2.05723 0.00000 0.00030 0.00000 0.00030 2.05754 R6 2.65869 -0.00138 0.00020 -0.00017 0.00003 2.65872 R7 2.80856 0.00059 0.00123 0.00018 0.00141 2.80997 R8 2.65391 -0.00019 0.00033 0.00015 0.00048 2.65439 R9 2.83881 -0.00171 0.00180 0.00063 0.00243 2.84124 R10 2.63712 -0.00023 0.00150 -0.00069 0.00081 2.63794 R11 2.05914 -0.00002 -0.00017 0.00002 -0.00015 2.05899 R12 2.05656 0.00001 -0.00023 0.00012 -0.00011 2.05645 R13 2.09111 -0.00007 -0.00069 0.00078 0.00010 2.09121 R14 2.09013 -0.00061 0.00411 -0.00159 0.00252 2.09266 R15 2.09955 0.00002 0.00132 0.00001 0.00132 2.10087 R16 2.70728 -0.00201 0.00086 -0.00260 -0.00174 2.70554 R17 2.10070 -0.00023 -0.00020 -0.00033 -0.00053 2.10017 R18 2.75872 -0.00008 0.00166 0.00022 0.00188 2.76060 R19 3.15348 0.00110 0.00089 0.00191 0.00280 3.15628 A1 2.09458 0.00014 -0.00044 -0.00032 -0.00076 2.09382 A2 2.09286 0.00004 -0.00209 0.00106 -0.00103 2.09183 A3 2.09574 -0.00018 0.00254 -0.00075 0.00179 2.09753 A4 2.10357 -0.00065 0.00246 -0.00060 0.00186 2.10544 A5 2.08829 0.00044 -0.00313 0.00106 -0.00207 2.08622 A6 2.09131 0.00021 0.00067 -0.00046 0.00021 2.09152 A7 2.08518 0.00029 -0.00232 0.00125 -0.00107 2.08411 A8 2.09157 0.00198 -0.00500 -0.00100 -0.00599 2.08558 A9 2.10641 -0.00227 0.00733 -0.00025 0.00707 2.11348 A10 2.08662 0.00087 0.00061 -0.00127 -0.00067 2.08596 A11 2.14579 -0.00456 0.00991 -0.00033 0.00957 2.15537 A12 2.05060 0.00370 -0.01049 0.00169 -0.00881 2.04179 A13 2.10477 -0.00076 0.00072 0.00059 0.00131 2.10608 A14 2.09318 0.00025 0.00121 -0.00113 0.00008 2.09326 A15 2.08524 0.00050 -0.00192 0.00053 -0.00139 2.08384 A16 2.09158 0.00010 -0.00105 0.00037 -0.00068 2.09089 A17 2.09726 -0.00016 0.00268 -0.00103 0.00165 2.09891 A18 2.09434 0.00006 -0.00162 0.00066 -0.00096 2.09338 A19 1.93619 0.00013 -0.00164 -0.00050 -0.00215 1.93404 A20 1.95688 0.00043 -0.00566 0.00223 -0.00344 1.95344 A21 1.85480 0.00002 -0.00108 0.00053 -0.00058 1.85422 A22 1.94548 0.00109 -0.00620 -0.00158 -0.00778 1.93770 A23 2.03351 -0.00658 0.00195 -0.00015 0.00180 2.03532 A24 1.93635 0.00181 0.00338 -0.00035 0.00304 1.93939 A25 1.82624 0.00331 0.00495 0.00398 0.00895 1.83519 A26 1.90934 -0.00037 0.00194 -0.00094 0.00101 1.91036 A27 1.80364 0.00091 -0.00579 -0.00078 -0.00657 1.79707 A28 1.96106 0.00050 -0.00877 0.00141 -0.00736 1.95370 A29 2.15438 -0.00669 -0.00791 -0.00555 -0.01346 2.14092 D1 -0.00808 -0.00011 -0.00211 0.00160 -0.00051 -0.00859 D2 3.12794 -0.00029 -0.00330 0.00284 -0.00047 3.12747 D3 3.13784 0.00008 -0.00295 0.00203 -0.00092 3.13691 D4 -0.00933 -0.00010 -0.00415 0.00327 -0.00089 -0.01022 D5 -0.00046 0.00014 0.00035 0.00022 0.00057 0.00011 D6 -3.13707 0.00015 -0.00201 0.00132 -0.00070 -3.13777 D7 3.13680 -0.00005 0.00119 -0.00021 0.00098 3.13778 D8 0.00019 -0.00005 -0.00118 0.00089 -0.00029 -0.00010 D9 0.00802 -0.00018 0.00191 -0.00236 -0.00045 0.00758 D10 -3.14095 -0.00077 0.00327 -0.00193 0.00132 -3.13962 D11 -3.12799 0.00000 0.00312 -0.00360 -0.00048 -3.12846 D12 0.00623 -0.00059 0.00449 -0.00318 0.00129 0.00752 D13 0.00050 0.00043 0.00000 0.00132 0.00132 0.00182 D14 -3.12099 -0.00007 -0.00210 -0.00359 -0.00572 -3.12672 D15 -3.13365 0.00101 -0.00131 0.00089 -0.00042 -3.13407 D16 0.02804 0.00050 -0.00341 -0.00402 -0.00747 0.02057 D17 1.75870 0.00059 -0.04781 -0.00087 -0.04868 1.71002 D18 -0.31202 0.00020 -0.04159 -0.00267 -0.04427 -0.35628 D19 -1.39036 0.00000 -0.04648 -0.00043 -0.04691 -1.43727 D20 2.82211 -0.00039 -0.04026 -0.00223 -0.04250 2.77961 D21 -0.00902 -0.00040 -0.00174 0.00047 -0.00127 -0.01029 D22 3.12931 -0.00022 -0.00020 0.00017 -0.00002 3.12930 D23 3.11355 -0.00002 0.00049 0.00509 0.00553 3.11909 D24 -0.03129 0.00016 0.00203 0.00479 0.00678 -0.02451 D25 -2.43966 0.00167 0.08832 0.00848 0.09681 -2.34285 D26 -0.34573 0.00210 0.09145 0.01244 0.10388 -0.24185 D27 1.71100 0.00010 0.08778 0.01104 0.09882 1.80981 D28 0.72164 0.00120 0.08614 0.00370 0.08985 0.81149 D29 2.81557 0.00164 0.08926 0.00766 0.09692 2.91249 D30 -1.41089 -0.00036 0.08559 0.00626 0.09185 -1.31903 D31 0.00903 0.00011 0.00156 -0.00124 0.00032 0.00935 D32 -3.13753 0.00011 0.00394 -0.00234 0.00159 -3.13594 D33 -3.12932 -0.00007 0.00002 -0.00094 -0.00093 -3.13025 D34 0.00730 -0.00008 0.00240 -0.00205 0.00034 0.00764 D35 -0.19984 0.00082 -0.12134 -0.01751 -0.13886 -0.33870 D36 1.95690 0.00054 -0.12426 -0.01657 -0.14081 1.81608 D37 -2.32788 0.00175 -0.12252 -0.01640 -0.13893 -2.46681 D38 -1.16254 -0.00016 0.06465 0.01225 0.07691 -1.08563 Item Value Threshold Converged? Maximum Force 0.006686 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.164863 0.001800 NO RMS Displacement 0.049089 0.001200 NO Predicted change in Energy=-4.809444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722973 -1.088523 -0.021175 2 6 0 1.496852 -1.421279 0.556116 3 6 0 0.459061 -0.476437 0.627408 4 6 0 0.661224 0.812868 0.101774 5 6 0 1.895145 1.134375 -0.487368 6 6 0 2.923770 0.192416 -0.544700 7 1 0 -0.883226 -0.514441 2.301276 8 1 0 3.519897 -1.829246 -0.065798 9 1 0 1.343706 -2.424848 0.949669 10 6 0 -0.836354 -0.857404 1.250190 11 6 0 -0.377578 1.898946 0.145408 12 1 0 2.055121 2.127149 -0.906860 13 1 0 3.876818 0.455879 -0.999144 14 1 0 -0.461727 2.410076 -0.838268 15 8 0 -2.178683 -0.559213 -1.042778 16 16 0 -2.237564 -0.082122 0.336711 17 8 0 -1.712008 1.497336 0.473728 18 1 0 -0.141660 2.647313 0.932440 19 1 0 -0.975402 -1.955715 1.276323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395480 0.000000 3 C 2.433230 1.405283 0.000000 4 C 2.807350 2.428192 1.406936 0.000000 5 C 2.417418 2.789061 2.428946 1.404641 0.000000 6 C 1.398286 2.419071 2.809981 2.433517 1.395938 7 H 4.327588 3.087509 2.145929 2.997480 4.267842 8 H 1.088922 2.155441 3.417506 3.896263 3.405964 9 H 2.151901 1.088801 2.163967 3.415775 3.877786 10 C 3.786633 2.498708 1.486974 2.520200 3.800970 11 C 4.308844 3.834849 2.564125 1.503522 2.479969 12 H 3.401619 3.878570 3.417608 2.165092 1.089571 13 H 2.161703 3.406875 3.898198 3.417530 2.156224 14 H 4.801057 4.523231 3.365712 2.166972 2.702848 15 O 5.034886 4.099899 3.123150 3.355246 4.446661 16 S 5.074234 3.973329 2.740762 3.042889 4.386143 17 O 5.157581 4.338419 2.938185 2.497813 3.750599 18 H 4.803329 4.402248 3.195579 2.167906 2.907475 19 H 4.014162 2.629897 2.160332 3.423910 4.571575 6 7 8 9 10 6 C 0.000000 7 H 4.805460 0.000000 8 H 2.161443 5.169066 0.000000 9 H 3.402913 3.230437 2.474212 0.000000 10 C 4.296776 1.106618 4.653302 2.701824 0.000000 11 C 3.779866 3.275345 5.397623 4.722801 3.004744 12 H 2.151488 5.089599 4.301862 4.967241 4.681992 13 H 1.088225 5.873016 2.494057 4.302687 5.384998 14 H 4.057805 4.311287 5.867017 5.461941 3.895951 15 O 5.181511 3.586490 5.919568 4.456194 2.673662 16 S 5.243245 2.425004 6.030159 4.323144 1.843610 17 O 4.922443 2.841488 6.223348 4.994740 2.629537 18 H 4.195869 3.524247 5.868821 5.285208 3.587006 19 H 4.809795 1.770959 4.693080 2.388525 1.107386 11 12 13 14 15 11 C 0.000000 12 H 2.660332 0.000000 13 H 4.635982 2.473912 0.000000 14 H 1.111734 2.533628 4.761065 0.000000 15 O 3.270828 5.015985 6.140147 3.436050 0.000000 16 S 2.724110 4.985427 6.281689 3.277991 1.460847 17 O 1.431708 4.061274 5.872730 2.029195 2.597493 18 H 1.111364 2.911948 4.968055 1.814974 4.281677 19 H 4.061376 5.533546 5.876868 4.878062 2.962488 16 17 18 19 16 S 0.000000 17 O 1.670230 0.000000 18 H 3.492495 1.999714 0.000000 19 H 2.446686 3.620815 4.690549 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888758 -0.884585 -0.151394 2 6 0 1.663197 -1.432892 0.229034 3 6 0 0.533286 -0.614129 0.395611 4 6 0 0.642928 0.769660 0.166311 5 6 0 1.878230 1.310179 -0.227243 6 6 0 2.997730 0.490496 -0.380480 7 1 0 -0.917737 -1.118184 1.894101 8 1 0 3.757203 -1.530243 -0.272555 9 1 0 1.583181 -2.506341 0.392717 10 6 0 -0.759526 -1.224787 0.804051 11 6 0 -0.500147 1.731729 0.334774 12 1 0 1.968013 2.379198 -0.417778 13 1 0 3.950279 0.922593 -0.680771 14 1 0 -0.562727 2.431505 -0.526824 15 8 0 -1.952889 -0.558285 -1.493802 16 16 0 -2.160626 -0.391895 -0.057406 17 8 0 -1.807959 1.160332 0.448444 18 1 0 -0.399107 2.312609 1.276846 19 1 0 -0.789035 -2.311208 0.591632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0373097 0.7628854 0.6395119 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6672840189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010047 -0.002134 -0.000663 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774540148053E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633016 -0.000739423 0.000529737 2 6 0.000898414 -0.000603370 -0.000346018 3 6 -0.001227316 0.000702828 -0.000377935 4 6 -0.000233384 0.000778458 0.001142336 5 6 0.000881678 -0.000853031 -0.000094310 6 6 -0.000571555 0.001217300 -0.000126523 7 1 -0.000173781 0.000289487 -0.000244094 8 1 0.000097735 0.000130048 -0.000158463 9 1 -0.000118043 0.000117635 0.000163909 10 6 -0.002741940 0.000410425 -0.002203261 11 6 -0.001009853 -0.001088486 -0.001445210 12 1 -0.000126929 0.000085374 0.000065527 13 1 0.000062797 -0.000193958 -0.000046677 14 1 0.000117493 0.000082279 0.000130769 15 8 -0.000049054 -0.000114025 0.000753691 16 16 0.004456080 -0.003266834 0.001156814 17 8 0.000833935 0.001769535 0.001356840 18 1 -0.000086990 -0.000211027 0.000038265 19 1 -0.000376269 0.001486786 -0.000295398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456080 RMS 0.001090632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017303771 RMS 0.003586657 Search for a local minimum. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 DE= -6.00D-05 DEPred=-4.81D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 1.0132D+00 1.0793D+00 Trust test= 1.25D+00 RLast= 3.60D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 ITU= 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.01548 0.01687 0.01838 0.01970 Eigenvalues --- 0.01973 0.02088 0.02105 0.02134 0.02216 Eigenvalues --- 0.02765 0.05327 0.05750 0.06170 0.10608 Eigenvalues --- 0.11395 0.12490 0.14148 0.15994 0.16000 Eigenvalues --- 0.16005 0.16459 0.17085 0.17601 0.22001 Eigenvalues --- 0.22606 0.23538 0.25145 0.25869 0.28369 Eigenvalues --- 0.33894 0.34586 0.34792 0.34834 0.34898 Eigenvalues --- 0.34967 0.35069 0.35390 0.35876 0.37780 Eigenvalues --- 0.39645 0.40532 0.41562 0.44123 0.46606 Eigenvalues --- 0.47286 0.51592 0.72834 0.98307 1.15156 Eigenvalues --- 4.16500 RFO step: Lambda=-4.04366500D-04 EMin= 9.26655513D-04 Quartic linear search produced a step of -0.21996. Iteration 1 RMS(Cart)= 0.03322726 RMS(Int)= 0.00096362 Iteration 2 RMS(Cart)= 0.00191476 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63708 0.00035 -0.00016 0.00158 0.00142 2.63850 R2 2.64238 0.00194 0.00030 -0.00242 -0.00212 2.64026 R3 2.05776 -0.00001 0.00001 -0.00006 -0.00005 2.05772 R4 2.65560 0.00011 0.00008 -0.00237 -0.00230 2.65330 R5 2.05754 -0.00003 -0.00007 0.00037 0.00030 2.05784 R6 2.65872 -0.00407 -0.00001 0.00118 0.00117 2.65990 R7 2.80997 0.00116 -0.00031 0.00274 0.00243 2.81241 R8 2.65439 -0.00076 -0.00011 0.00010 0.00000 2.65439 R9 2.84124 -0.00493 -0.00054 0.00263 0.00210 2.84334 R10 2.63794 -0.00025 -0.00018 0.00168 0.00150 2.63944 R11 2.05899 0.00003 0.00003 -0.00049 -0.00046 2.05854 R12 2.05645 0.00003 0.00002 -0.00027 -0.00024 2.05620 R13 2.09121 -0.00013 -0.00002 -0.00100 -0.00102 2.09018 R14 2.09266 -0.00143 -0.00055 0.00486 0.00431 2.09697 R15 2.10087 -0.00009 -0.00029 0.00253 0.00224 2.10311 R16 2.70554 -0.00368 0.00038 0.00086 0.00124 2.70678 R17 2.10017 -0.00013 0.00012 -0.00229 -0.00218 2.09800 R18 2.76060 -0.00068 -0.00041 0.00270 0.00228 2.76288 R19 3.15628 0.00165 -0.00062 0.01170 0.01108 3.16736 A1 2.09382 0.00041 0.00017 -0.00022 -0.00006 2.09376 A2 2.09183 0.00002 0.00023 -0.00268 -0.00245 2.08938 A3 2.09753 -0.00043 -0.00039 0.00290 0.00251 2.10004 A4 2.10544 -0.00161 -0.00041 0.00156 0.00116 2.10659 A5 2.08622 0.00099 0.00046 -0.00276 -0.00230 2.08391 A6 2.09152 0.00062 -0.00005 0.00119 0.00114 2.09266 A7 2.08411 0.00042 0.00024 -0.00108 -0.00085 2.08326 A8 2.08558 0.00554 0.00132 -0.00332 -0.00202 2.08356 A9 2.11348 -0.00596 -0.00156 0.00436 0.00279 2.11627 A10 2.08596 0.00287 0.00015 -0.00009 0.00004 2.08600 A11 2.15537 -0.01253 -0.00211 0.00579 0.00366 2.15902 A12 2.04179 0.00967 0.00194 -0.00554 -0.00363 2.03816 A13 2.10608 -0.00221 -0.00029 0.00038 0.00010 2.10618 A14 2.09326 0.00094 -0.00002 0.00071 0.00069 2.09395 A15 2.08384 0.00127 0.00031 -0.00109 -0.00078 2.08306 A16 2.09089 0.00012 0.00015 -0.00059 -0.00044 2.09045 A17 2.09891 -0.00026 -0.00036 0.00278 0.00241 2.10132 A18 2.09338 0.00014 0.00021 -0.00218 -0.00197 2.09141 A19 1.93404 0.00011 0.00047 -0.00079 -0.00032 1.93372 A20 1.95344 0.00086 0.00076 -0.00573 -0.00498 1.94846 A21 1.85422 0.00011 0.00013 -0.00121 -0.00109 1.85314 A22 1.93770 0.00267 0.00171 -0.00976 -0.00804 1.92966 A23 2.03532 -0.01730 -0.00040 -0.00420 -0.00460 2.03071 A24 1.93939 0.00519 -0.00067 0.00679 0.00613 1.94552 A25 1.83519 0.00808 -0.00197 0.00780 0.00581 1.84100 A26 1.91036 -0.00106 -0.00022 0.00360 0.00338 1.91374 A27 1.79707 0.00287 0.00144 -0.00326 -0.00181 1.79526 A28 1.95370 0.00094 0.00162 -0.01517 -0.01355 1.94016 A29 2.14092 -0.01321 0.00296 -0.02281 -0.01985 2.12107 D1 -0.00859 -0.00026 0.00011 -0.00254 -0.00243 -0.01102 D2 3.12747 -0.00065 0.00010 -0.00381 -0.00370 3.12376 D3 3.13691 0.00015 0.00020 -0.00226 -0.00206 3.13485 D4 -0.01022 -0.00023 0.00020 -0.00353 -0.00334 -0.01355 D5 0.00011 0.00030 -0.00013 0.00148 0.00135 0.00146 D6 -3.13777 0.00033 0.00015 -0.00119 -0.00104 -3.13881 D7 3.13778 -0.00012 -0.00022 0.00118 0.00097 3.13875 D8 -0.00010 -0.00009 0.00006 -0.00148 -0.00142 -0.00152 D9 0.00758 -0.00033 0.00010 -0.00036 -0.00026 0.00731 D10 -3.13962 -0.00156 -0.00029 -0.00925 -0.00953 3.13403 D11 -3.12846 0.00005 0.00010 0.00093 0.00103 -3.12743 D12 0.00752 -0.00118 -0.00028 -0.00796 -0.00823 -0.00071 D13 0.00182 0.00089 -0.00029 0.00427 0.00398 0.00580 D14 -3.12672 -0.00019 0.00126 -0.01063 -0.00939 -3.13611 D15 -3.13407 0.00210 0.00009 0.01333 0.01344 -3.12064 D16 0.02057 0.00103 0.00164 -0.00157 0.00007 0.02064 D17 1.71002 0.00096 0.01071 -0.03542 -0.02470 1.68532 D18 -0.35628 0.00019 0.00974 -0.02965 -0.01991 -0.37619 D19 -1.43727 -0.00027 0.01032 -0.04448 -0.03416 -1.47144 D20 2.77961 -0.00104 0.00935 -0.03871 -0.02937 2.75024 D21 -0.01029 -0.00086 0.00028 -0.00536 -0.00508 -0.01537 D22 3.12930 -0.00050 0.00000 -0.00141 -0.00141 3.12789 D23 3.11909 -0.00002 -0.00122 0.00866 0.00743 3.12651 D24 -0.02451 0.00034 -0.00149 0.01261 0.01110 -0.01340 D25 -2.34285 0.00434 -0.02129 0.09637 0.07506 -2.26780 D26 -0.24185 0.00452 -0.02285 0.09586 0.07303 -0.16882 D27 1.80981 0.00022 -0.02174 0.09385 0.07211 1.88193 D28 0.81149 0.00333 -0.01976 0.08178 0.06200 0.87349 D29 2.91249 0.00351 -0.02132 0.08128 0.05997 2.97246 D30 -1.31903 -0.00079 -0.02020 0.07926 0.05906 -1.25998 D31 0.00935 0.00026 -0.00007 0.00248 0.00241 0.01176 D32 -3.13594 0.00023 -0.00035 0.00515 0.00480 -3.13114 D33 -3.13025 -0.00010 0.00021 -0.00145 -0.00125 -3.13150 D34 0.00764 -0.00013 -0.00008 0.00122 0.00114 0.00879 D35 -0.33870 0.00358 0.03054 -0.12061 -0.09005 -0.42875 D36 1.81608 0.00199 0.03097 -0.12993 -0.09897 1.71712 D37 -2.46681 0.00502 0.03056 -0.12433 -0.09377 -2.56058 D38 -1.08563 0.00027 -0.01692 0.05584 0.03893 -1.04671 Item Value Threshold Converged? Maximum Force 0.017304 0.000450 NO RMS Force 0.003587 0.000300 NO Maximum Displacement 0.118789 0.001800 NO RMS Displacement 0.033625 0.001200 NO Predicted change in Energy=-1.985303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727528 -1.085015 -0.012621 2 6 0 1.499049 -1.419799 0.560285 3 6 0 0.459941 -0.478054 0.629391 4 6 0 0.662384 0.812725 0.105822 5 6 0 1.896343 1.135158 -0.482733 6 6 0 2.927603 0.194694 -0.536438 7 1 0 -0.887874 -0.558395 2.297936 8 1 0 3.524447 -1.825997 -0.052126 9 1 0 1.347489 -2.425013 0.950677 10 6 0 -0.840818 -0.869372 1.237519 11 6 0 -0.379407 1.897986 0.134007 12 1 0 2.056636 2.127829 -0.901724 13 1 0 3.881265 0.462329 -0.986833 14 1 0 -0.499660 2.350672 -0.875547 15 8 0 -2.196539 -0.499437 -1.029513 16 16 0 -2.228256 -0.076356 0.369630 17 8 0 -1.696701 1.504490 0.535964 18 1 0 -0.122505 2.688874 0.869580 19 1 0 -0.980559 -1.970189 1.231674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.433626 1.404067 0.000000 4 C 2.807181 2.427077 1.407558 0.000000 5 C 2.416825 2.788106 2.429512 1.404641 0.000000 6 C 1.397164 2.418710 2.810891 2.434271 1.396730 7 H 4.322862 3.075524 2.146416 3.014736 4.283936 8 H 1.088896 2.154596 3.416521 3.896050 3.406551 9 H 2.151290 1.088959 2.163704 3.415567 3.876948 10 C 3.787143 2.497317 1.488262 2.523847 3.803875 11 C 4.309622 3.836405 2.568166 1.504631 2.478168 12 H 3.400435 3.877374 3.418241 2.165314 1.089330 13 H 2.162052 3.407482 3.898969 3.417289 2.155627 14 H 4.792007 4.502544 3.344752 2.163034 2.715255 15 O 5.061957 4.126971 3.131981 3.344279 4.441009 16 S 5.071815 3.966609 2.730428 3.035764 4.382535 17 O 5.155607 4.331844 2.930924 2.495765 3.752881 18 H 4.810739 4.427899 3.228989 2.172398 2.884187 19 H 4.010202 2.627194 2.159687 3.422194 4.567159 6 7 8 9 10 6 C 0.000000 7 H 4.812347 0.000000 8 H 2.161938 5.157343 0.000000 9 H 3.401638 3.208772 2.470543 0.000000 10 C 4.298856 1.106077 4.651221 2.700183 0.000000 11 C 3.779817 3.312844 5.398405 4.726250 3.014782 12 H 2.151517 5.111141 4.302211 4.966150 4.685596 13 H 1.088097 5.880159 2.497486 4.302408 5.386951 14 H 4.063172 4.322543 5.857989 5.436380 3.866539 15 O 5.194399 3.576031 5.953548 4.493232 2.667258 16 S 5.241880 2.397363 6.027662 4.317378 1.818540 17 O 4.924408 2.830944 6.220802 4.987993 2.619148 18 H 4.183417 3.629152 5.876552 5.321588 3.648625 19 H 4.804859 1.771628 4.686578 2.388647 1.109666 11 12 13 14 15 11 C 0.000000 12 H 2.657042 0.000000 13 H 4.633650 2.471922 0.000000 14 H 1.112917 2.566125 4.771868 0.000000 15 O 3.225428 5.000836 6.153578 3.320576 0.000000 16 S 2.715104 4.983480 6.281434 3.229392 1.462055 17 O 1.432365 4.067313 5.875262 2.035016 2.591579 18 H 1.110211 2.863729 4.943070 1.817167 4.251294 19 H 4.065591 5.528986 5.871648 4.831302 2.958832 16 17 18 19 16 S 0.000000 17 O 1.676095 0.000000 18 H 3.511500 1.998038 0.000000 19 H 2.426204 3.615282 4.751235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894701 -0.878262 -0.147974 2 6 0 1.666846 -1.433338 0.217711 3 6 0 0.533475 -0.621025 0.382099 4 6 0 0.640978 0.765664 0.165875 5 6 0 1.876761 1.312642 -0.217103 6 6 0 3.001022 0.497523 -0.367014 7 1 0 -0.924067 -1.179853 1.855321 8 1 0 3.764808 -1.522421 -0.264887 9 1 0 1.590517 -2.508916 0.369831 10 6 0 -0.762920 -1.244893 0.762981 11 6 0 -0.506761 1.726228 0.320563 12 1 0 1.965268 2.383054 -0.398829 13 1 0 3.953834 0.937195 -0.654751 14 1 0 -0.594645 2.378048 -0.577208 15 8 0 -1.969765 -0.501251 -1.496397 16 16 0 -2.153596 -0.400462 -0.049451 17 8 0 -1.803337 1.144191 0.498874 18 1 0 -0.391078 2.354776 1.228371 19 1 0 -0.786886 -2.325241 0.510726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0495815 0.7628411 0.6394539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8216948644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006573 -0.000547 -0.000318 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775531556125E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000836310 -0.001254119 0.000817897 2 6 0.001526506 -0.001079850 -0.000242634 3 6 -0.001115830 0.001254840 -0.001086947 4 6 -0.000159107 0.000958113 0.000997268 5 6 0.000992494 -0.001162941 0.000675333 6 6 -0.000775473 0.001933427 -0.000126781 7 1 0.000609520 0.000190381 0.001251666 8 1 0.000220071 0.000229956 -0.000276318 9 1 -0.000160914 0.000178409 0.000248490 10 6 0.002377127 -0.002843527 0.000041880 11 6 -0.002073755 -0.001897333 -0.002181216 12 1 -0.000198963 0.000166367 -0.000022030 13 1 0.000156333 -0.000360260 -0.000163484 14 1 0.000126645 0.000305899 0.000625318 15 8 0.000476294 -0.000400994 0.000842385 16 16 -0.003580407 0.000921560 -0.002916479 17 8 0.002316667 0.001510933 0.001226683 18 1 0.000040916 -0.000144053 0.000189196 19 1 0.000058185 0.001493191 0.000099775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580407 RMS 0.001211994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010560350 RMS 0.002065080 Search for a local minimum. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -9.91D-05 DEPred=-1.99D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 2.45D-01 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 ITU= 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.01555 0.01706 0.01837 0.01970 Eigenvalues --- 0.01978 0.02087 0.02105 0.02135 0.02223 Eigenvalues --- 0.02800 0.05656 0.05799 0.06246 0.10636 Eigenvalues --- 0.11403 0.13059 0.14630 0.16000 0.16002 Eigenvalues --- 0.16006 0.16460 0.16987 0.18998 0.22001 Eigenvalues --- 0.22614 0.23465 0.25178 0.25768 0.28377 Eigenvalues --- 0.34056 0.34717 0.34809 0.34847 0.34924 Eigenvalues --- 0.35036 0.35084 0.35862 0.36013 0.37827 Eigenvalues --- 0.39649 0.40782 0.41685 0.44856 0.46328 Eigenvalues --- 0.47286 0.52032 0.72889 0.99540 1.15531 Eigenvalues --- 6.65468 RFO step: Lambda=-1.34599746D-04 EMin= 5.28577910D-04 Quartic linear search produced a step of -0.32721. Iteration 1 RMS(Cart)= 0.03284031 RMS(Int)= 0.00072551 Iteration 2 RMS(Cart)= 0.00162811 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 -0.00123 -0.00047 -0.00014 -0.00061 2.63789 R2 2.64026 0.00015 0.00069 -0.00016 0.00053 2.64079 R3 2.05772 0.00001 0.00002 -0.00010 -0.00008 2.05763 R4 2.65330 0.00145 0.00075 0.00057 0.00132 2.65463 R5 2.05784 -0.00005 -0.00010 0.00007 -0.00003 2.05781 R6 2.65990 0.00146 -0.00038 -0.00025 -0.00063 2.65926 R7 2.81241 -0.00179 -0.00080 0.00094 0.00014 2.81255 R8 2.65439 0.00036 0.00000 0.00032 0.00032 2.65470 R9 2.84334 0.00204 -0.00069 0.00133 0.00064 2.84398 R10 2.63944 -0.00114 -0.00049 -0.00038 -0.00087 2.63857 R11 2.05854 0.00013 0.00015 0.00005 0.00020 2.05874 R12 2.05620 0.00012 0.00008 0.00003 0.00011 2.05631 R13 2.09018 0.00123 0.00033 0.00110 0.00144 2.09162 R14 2.09697 -0.00149 -0.00141 0.00004 -0.00137 2.09560 R15 2.10311 -0.00046 -0.00073 0.00074 0.00000 2.10311 R16 2.70678 -0.00007 -0.00041 -0.00279 -0.00320 2.70358 R17 2.09800 0.00003 0.00071 -0.00041 0.00031 2.09830 R18 2.76288 -0.00068 -0.00075 0.00156 0.00081 2.76370 R19 3.16736 0.00070 -0.00363 0.00657 0.00295 3.17031 A1 2.09376 -0.00045 0.00002 -0.00057 -0.00055 2.09321 A2 2.08938 0.00064 0.00080 0.00031 0.00111 2.09049 A3 2.10004 -0.00020 -0.00082 0.00027 -0.00055 2.09948 A4 2.10659 0.00038 -0.00038 0.00091 0.00054 2.10713 A5 2.08391 0.00008 0.00075 -0.00046 0.00029 2.08421 A6 2.09266 -0.00046 -0.00037 -0.00045 -0.00082 2.09184 A7 2.08326 0.00034 0.00028 -0.00040 -0.00012 2.08314 A8 2.08356 -0.00350 0.00066 -0.00532 -0.00466 2.07889 A9 2.11627 0.00317 -0.00091 0.00578 0.00486 2.12113 A10 2.08600 -0.00206 -0.00001 -0.00074 -0.00075 2.08525 A11 2.15902 0.00704 -0.00120 0.00556 0.00437 2.16339 A12 2.03816 -0.00497 0.00119 -0.00483 -0.00364 2.03452 A13 2.10618 0.00161 -0.00003 0.00110 0.00107 2.10725 A14 2.09395 -0.00104 -0.00023 -0.00080 -0.00102 2.09292 A15 2.08306 -0.00058 0.00026 -0.00031 -0.00005 2.08301 A16 2.09045 0.00018 0.00014 -0.00030 -0.00016 2.09030 A17 2.10132 -0.00045 -0.00079 0.00017 -0.00062 2.10070 A18 2.09141 0.00027 0.00064 0.00013 0.00077 2.09218 A19 1.93372 -0.00112 0.00010 -0.00403 -0.00392 1.92979 A20 1.94846 0.00035 0.00163 -0.00219 -0.00056 1.94790 A21 1.85314 0.00004 0.00036 -0.00033 0.00003 1.85316 A22 1.92966 -0.00107 0.00263 -0.00300 -0.00039 1.92927 A23 2.03071 0.01056 0.00151 -0.00060 0.00089 2.03161 A24 1.94552 -0.00363 -0.00201 -0.00068 -0.00270 1.94282 A25 1.84100 -0.00439 -0.00190 0.01201 0.01010 1.85111 A26 1.91374 0.00051 -0.00111 0.00029 -0.00081 1.91292 A27 1.79526 -0.00226 0.00059 -0.00759 -0.00701 1.78825 A28 1.94016 0.00115 0.00443 -0.00595 -0.00152 1.93864 A29 2.12107 0.00655 0.00650 -0.01676 -0.01027 2.11080 D1 -0.01102 0.00026 0.00079 0.00147 0.00226 -0.00875 D2 3.12376 0.00060 0.00121 0.00245 0.00366 3.12742 D3 3.13485 0.00002 0.00067 0.00159 0.00226 3.13711 D4 -0.01355 0.00036 0.00109 0.00257 0.00366 -0.00990 D5 0.00146 -0.00020 -0.00044 0.00056 0.00012 0.00158 D6 -3.13881 -0.00008 0.00034 0.00069 0.00104 -3.13778 D7 3.13875 0.00005 -0.00032 0.00044 0.00012 3.13887 D8 -0.00152 0.00016 0.00047 0.00058 0.00104 -0.00048 D9 0.00731 0.00012 0.00009 -0.00296 -0.00287 0.00444 D10 3.13403 0.00114 0.00312 0.00143 0.00452 3.13855 D11 -3.12743 -0.00023 -0.00034 -0.00395 -0.00428 -3.13171 D12 -0.00071 0.00079 0.00269 0.00044 0.00311 0.00240 D13 0.00580 -0.00056 -0.00130 0.00242 0.00112 0.00692 D14 -3.13611 -0.00023 0.00307 -0.00848 -0.00541 -3.14151 D15 -3.12064 -0.00154 -0.00440 -0.00196 -0.00637 -3.12701 D16 0.02064 -0.00121 -0.00002 -0.01285 -0.01290 0.00774 D17 1.68532 -0.00093 0.00808 -0.04086 -0.03278 1.65254 D18 -0.37619 -0.00047 0.00652 -0.03642 -0.02991 -0.40610 D19 -1.47144 0.00009 0.01118 -0.03645 -0.02527 -1.49670 D20 2.75024 0.00055 0.00961 -0.03200 -0.02239 2.72785 D21 -0.01537 0.00062 0.00166 -0.00043 0.00123 -0.01415 D22 3.12789 0.00023 0.00046 0.00010 0.00057 3.12846 D23 3.12651 0.00031 -0.00243 0.00972 0.00728 3.13379 D24 -0.01340 -0.00008 -0.00363 0.01026 0.00662 -0.00679 D25 -2.26780 -0.00264 -0.02456 0.08718 0.06263 -2.20517 D26 -0.16882 -0.00169 -0.02390 0.10034 0.07644 -0.09239 D27 1.88193 -0.00004 -0.02360 0.08939 0.06580 1.94772 D28 0.87349 -0.00232 -0.02029 0.07656 0.05628 0.92976 D29 2.97246 -0.00136 -0.01962 0.08972 0.07009 3.04255 D30 -1.25998 0.00029 -0.01932 0.07877 0.05944 -1.20053 D31 0.01176 -0.00023 -0.00079 -0.00107 -0.00185 0.00991 D32 -3.13114 -0.00034 -0.00157 -0.00120 -0.00277 -3.13391 D33 -3.13150 0.00016 0.00041 -0.00160 -0.00120 -3.13269 D34 0.00879 0.00005 -0.00037 -0.00174 -0.00212 0.00667 D35 -0.42875 -0.00281 0.02947 -0.12405 -0.09460 -0.52334 D36 1.71712 -0.00070 0.03238 -0.11907 -0.08666 1.63046 D37 -2.56058 -0.00273 0.03068 -0.11731 -0.08665 -2.64722 D38 -1.04671 0.00175 -0.01274 0.06785 0.05511 -0.99160 Item Value Threshold Converged? Maximum Force 0.010560 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.121458 0.001800 NO RMS Displacement 0.033603 0.001200 NO Predicted change in Energy=-1.577243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735986 -1.081924 -0.002737 2 6 0 1.504862 -1.421598 0.560756 3 6 0 0.460372 -0.484230 0.621994 4 6 0 0.661977 0.808158 0.102991 5 6 0 1.900029 1.135848 -0.474360 6 6 0 2.934903 0.199767 -0.522886 7 1 0 -0.874462 -0.601509 2.295986 8 1 0 3.536267 -1.819407 -0.038372 9 1 0 1.354666 -2.426839 0.951567 10 6 0 -0.838712 -0.886144 1.226970 11 6 0 -0.383104 1.891030 0.114465 12 1 0 2.059760 2.130387 -0.889389 13 1 0 3.890610 0.470915 -0.966940 14 1 0 -0.534395 2.298531 -0.910056 15 8 0 -2.241983 -0.444039 -1.010445 16 16 0 -2.250573 -0.048517 0.397514 17 8 0 -1.680685 1.517884 0.587615 18 1 0 -0.103793 2.714225 0.805307 19 1 0 -0.981358 -1.985409 1.194973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395911 0.000000 3 C 2.434327 1.404767 0.000000 4 C 2.808043 2.427307 1.407222 0.000000 5 C 2.416560 2.787140 2.428839 1.404809 0.000000 6 C 1.397446 2.418289 2.811033 2.434760 1.396268 7 H 4.307002 3.056919 2.144245 3.026059 4.288476 8 H 1.088852 2.154950 3.417589 3.896873 3.406007 9 H 2.151171 1.088945 2.163819 3.415422 3.876007 10 C 3.785363 2.494572 1.488337 2.527064 3.805742 11 C 4.310558 3.838893 2.571166 1.504971 2.475825 12 H 3.400349 3.876523 3.417389 2.164927 1.089437 13 H 2.161979 3.406942 3.899173 3.417975 2.155732 14 H 4.790209 4.490125 3.328738 2.163049 2.732780 15 O 5.118842 4.178893 3.157402 3.352717 4.465388 16 S 5.108219 4.001911 2.754896 3.050177 4.403451 17 O 5.158924 4.334627 2.931512 2.495323 3.754365 18 H 4.809161 4.444391 3.252999 2.170886 2.853792 19 H 4.008671 2.627053 2.158802 3.420086 4.564133 6 7 8 9 10 6 C 0.000000 7 H 4.806178 0.000000 8 H 2.161817 5.136831 0.000000 9 H 3.401503 3.179357 2.471504 0.000000 10 C 4.298996 1.106838 4.648925 2.694531 0.000000 11 C 3.778327 3.348614 5.399274 4.729120 3.026209 12 H 2.151161 5.120502 4.301764 4.965339 4.688238 13 H 1.088155 5.873899 2.496672 4.302169 5.387145 14 H 4.073173 4.336425 5.855556 5.418793 3.847290 15 O 5.239498 3.581535 6.018698 4.551579 2.677807 16 S 5.272375 2.409082 6.067417 4.354439 1.839284 17 O 4.926895 2.839076 6.224625 4.990657 2.626222 18 H 4.161763 3.716201 5.875002 5.345937 3.698725 19 H 4.802409 1.771676 4.685897 2.389794 1.108943 11 12 13 14 15 11 C 0.000000 12 H 2.651905 0.000000 13 H 4.631500 2.472220 0.000000 14 H 1.112919 2.599681 4.787910 0.000000 15 O 3.189576 5.014710 6.200623 3.232278 0.000000 16 S 2.707286 4.998271 6.312342 3.188046 1.462484 17 O 1.430673 4.067878 5.878104 2.041178 2.591908 18 H 1.110373 2.809595 4.912082 1.816780 4.224150 19 H 4.068437 5.525644 5.868856 4.794065 2.971340 16 17 18 19 16 S 0.000000 17 O 1.677654 0.000000 18 H 3.522457 1.991284 0.000000 19 H 2.449162 3.623672 4.796720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.912595 -0.868527 -0.148841 2 6 0 1.685131 -1.434677 0.199549 3 6 0 0.543607 -0.631602 0.358811 4 6 0 0.644036 0.757636 0.158298 5 6 0 1.880753 1.315932 -0.205465 6 6 0 3.011609 0.510363 -0.353078 7 1 0 -0.897944 -1.244230 1.823189 8 1 0 3.788426 -1.505102 -0.264133 9 1 0 1.614583 -2.511733 0.343679 10 6 0 -0.747714 -1.273541 0.726985 11 6 0 -0.509940 1.713093 0.301050 12 1 0 1.963812 2.388968 -0.374481 13 1 0 3.964186 0.958604 -0.628321 14 1 0 -0.623602 2.328352 -0.619345 15 8 0 -2.010599 -0.458607 -1.489241 16 16 0 -2.172549 -0.396600 -0.037074 17 8 0 -1.792541 1.129218 0.547731 18 1 0 -0.376638 2.378549 1.179871 19 1 0 -0.767387 -2.344779 0.440951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0652210 0.7553506 0.6338190 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5123078152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006262 -0.001973 -0.000427 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776413848873E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843791 -0.001140478 0.000746017 2 6 0.001468212 -0.000896558 -0.000245516 3 6 -0.002240468 0.001287410 -0.000979405 4 6 -0.000345561 0.000497396 0.000674043 5 6 0.001051455 -0.000879394 0.000483621 6 6 -0.000639478 0.001700728 -0.000190581 7 1 0.000345842 0.000061982 0.000481946 8 1 0.000182132 0.000203943 -0.000215795 9 1 -0.000163111 0.000142552 0.000152212 10 6 -0.002268575 0.000472894 -0.001535526 11 6 -0.001311117 -0.001413205 -0.001573781 12 1 -0.000146586 0.000140847 -0.000027349 13 1 0.000123918 -0.000299115 -0.000088582 14 1 -0.000000094 0.000045011 0.000600313 15 8 -0.000012289 -0.000112643 0.001303304 16 16 0.003988547 -0.002940362 -0.000157240 17 8 0.001342657 0.000698603 0.000897485 18 1 0.000143210 0.000249164 0.000201661 19 1 -0.000674904 0.002181225 -0.000526831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988547 RMS 0.001104082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017478751 RMS 0.003528960 Search for a local minimum. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 DE= -8.82D-05 DEPred=-1.58D-04 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.7040D+00 7.1413D-01 Trust test= 5.59D-01 RLast= 2.38D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 ITU= 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.01547 0.01723 0.01817 0.01969 Eigenvalues --- 0.01989 0.02088 0.02106 0.02135 0.02197 Eigenvalues --- 0.02798 0.04613 0.05733 0.06244 0.10609 Eigenvalues --- 0.11352 0.13239 0.14658 0.16000 0.16001 Eigenvalues --- 0.16007 0.16460 0.16691 0.19166 0.22000 Eigenvalues --- 0.22614 0.23153 0.25167 0.25478 0.28154 Eigenvalues --- 0.34100 0.34646 0.34801 0.34852 0.34930 Eigenvalues --- 0.35011 0.35074 0.35497 0.35906 0.37831 Eigenvalues --- 0.39627 0.40781 0.41571 0.42684 0.46005 Eigenvalues --- 0.47294 0.49407 0.73044 0.99584 1.15362 Eigenvalues --- 8.34375 RFO step: Lambda=-2.35129663D-04 EMin= 1.56867408D-03 Quartic linear search produced a step of -0.26189. Iteration 1 RMS(Cart)= 0.02058811 RMS(Int)= 0.00038131 Iteration 2 RMS(Cart)= 0.00091147 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63789 0.00027 0.00016 -0.00206 -0.00191 2.63599 R2 2.64079 0.00229 -0.00014 0.00263 0.00248 2.64327 R3 2.05763 0.00000 0.00002 -0.00010 -0.00008 2.05755 R4 2.65463 0.00062 -0.00035 0.00341 0.00306 2.65769 R5 2.05781 -0.00005 0.00001 -0.00031 -0.00030 2.05751 R6 2.65926 -0.00459 0.00017 -0.00150 -0.00133 2.65793 R7 2.81255 0.00089 -0.00004 -0.00029 -0.00033 2.81222 R8 2.65470 -0.00085 -0.00008 0.00035 0.00027 2.65497 R9 2.84398 -0.00537 -0.00017 0.00004 -0.00013 2.84385 R10 2.63857 -0.00033 0.00023 -0.00263 -0.00240 2.63616 R11 2.05874 0.00012 -0.00005 0.00057 0.00051 2.05925 R12 2.05631 0.00007 -0.00003 0.00037 0.00034 2.05666 R13 2.09162 0.00047 -0.00038 0.00337 0.00299 2.09461 R14 2.09560 -0.00206 0.00036 -0.00560 -0.00524 2.09036 R15 2.10311 -0.00054 0.00000 -0.00146 -0.00146 2.10165 R16 2.70358 -0.00353 0.00084 -0.00719 -0.00635 2.69723 R17 2.09830 0.00035 -0.00008 0.00146 0.00138 2.09968 R18 2.76370 -0.00122 -0.00021 0.00026 0.00005 2.76374 R19 3.17031 0.00137 -0.00077 0.00740 0.00662 3.17693 A1 2.09321 0.00039 0.00014 -0.00063 -0.00049 2.09272 A2 2.09049 0.00016 -0.00029 0.00361 0.00332 2.09381 A3 2.09948 -0.00054 0.00015 -0.00298 -0.00283 2.09665 A4 2.10713 -0.00172 -0.00014 -0.00092 -0.00106 2.10607 A5 2.08421 0.00109 -0.00008 0.00282 0.00274 2.08694 A6 2.09184 0.00063 0.00022 -0.00188 -0.00167 2.09017 A7 2.08314 0.00039 0.00003 0.00150 0.00152 2.08466 A8 2.07889 0.00569 0.00122 -0.00504 -0.00385 2.07504 A9 2.12113 -0.00608 -0.00127 0.00364 0.00234 2.12347 A10 2.08525 0.00311 0.00020 -0.00167 -0.00148 2.08378 A11 2.16339 -0.01336 -0.00114 -0.00017 -0.00132 2.16207 A12 2.03452 0.01024 0.00095 0.00180 0.00274 2.03727 A13 2.10725 -0.00228 -0.00028 0.00132 0.00104 2.10829 A14 2.09292 0.00097 0.00027 -0.00267 -0.00241 2.09052 A15 2.08301 0.00131 0.00001 0.00135 0.00136 2.08438 A16 2.09030 0.00011 0.00004 0.00049 0.00052 2.09082 A17 2.10070 -0.00036 0.00016 -0.00318 -0.00302 2.09769 A18 2.09218 0.00025 -0.00020 0.00269 0.00248 2.09467 A19 1.92979 -0.00057 0.00103 -0.00608 -0.00505 1.92474 A20 1.94790 0.00130 0.00015 0.00389 0.00404 1.95194 A21 1.85316 0.00014 -0.00001 0.00139 0.00139 1.85455 A22 1.92927 0.00282 0.00010 0.00170 0.00179 1.93106 A23 2.03161 -0.01748 -0.00023 -0.00043 -0.00068 2.03092 A24 1.94282 0.00530 0.00071 -0.00512 -0.00442 1.93840 A25 1.85111 0.00712 -0.00265 0.01323 0.01057 1.86167 A26 1.91292 -0.00118 0.00021 -0.00328 -0.00306 1.90986 A27 1.78825 0.00383 0.00184 -0.00615 -0.00433 1.78392 A28 1.93864 0.00119 0.00040 0.00169 0.00209 1.94073 A29 2.11080 -0.01107 0.00269 -0.01828 -0.01559 2.09521 D1 -0.00875 -0.00016 -0.00059 0.00605 0.00545 -0.00331 D2 3.12742 -0.00028 -0.00096 0.00909 0.00813 3.13555 D3 3.13711 0.00007 -0.00059 0.00642 0.00582 -3.14025 D4 -0.00990 -0.00005 -0.00096 0.00946 0.00850 -0.00140 D5 0.00158 0.00011 -0.00003 -0.00052 -0.00055 0.00102 D6 -3.13778 0.00025 -0.00027 0.00266 0.00239 -3.13539 D7 3.13887 -0.00012 -0.00003 -0.00088 -0.00091 3.13796 D8 -0.00048 0.00002 -0.00027 0.00231 0.00203 0.00155 D9 0.00444 -0.00009 0.00075 -0.00621 -0.00546 -0.00102 D10 3.13855 -0.00070 -0.00118 0.00792 0.00672 -3.13791 D11 -3.13171 0.00003 0.00112 -0.00928 -0.00816 -3.13987 D12 0.00240 -0.00058 -0.00082 0.00485 0.00402 0.00643 D13 0.00692 0.00041 -0.00029 0.00090 0.00061 0.00753 D14 -3.14151 -0.00045 0.00142 -0.00758 -0.00614 3.13553 D15 -3.12701 0.00098 0.00167 -0.01354 -0.01189 -3.13890 D16 0.00774 0.00013 0.00338 -0.02202 -0.01865 -0.01091 D17 1.65254 0.00005 0.00858 -0.03418 -0.02559 1.62695 D18 -0.40610 -0.00057 0.00783 -0.03445 -0.02661 -0.43271 D19 -1.49670 -0.00055 0.00662 -0.01974 -0.01313 -1.50983 D20 2.72785 -0.00117 0.00586 -0.02001 -0.01415 2.71370 D21 -0.01415 -0.00045 -0.00032 0.00457 0.00424 -0.00990 D22 3.12846 -0.00040 -0.00015 0.00223 0.00208 3.13054 D23 3.13379 0.00043 -0.00191 0.01244 0.01054 -3.13886 D24 -0.00679 0.00048 -0.00173 0.01011 0.00838 0.00159 D25 -2.20517 0.00389 -0.01640 0.06133 0.04493 -2.16024 D26 -0.09239 0.00281 -0.02002 0.08007 0.06005 -0.03233 D27 1.94772 -0.00021 -0.01723 0.06784 0.05061 1.99834 D28 0.92976 0.00304 -0.01474 0.05306 0.03832 0.96809 D29 3.04255 0.00196 -0.01836 0.07180 0.05345 3.09599 D30 -1.20053 -0.00106 -0.01557 0.05957 0.04401 -1.15652 D31 0.00991 0.00018 0.00049 -0.00477 -0.00428 0.00562 D32 -3.13391 0.00004 0.00073 -0.00795 -0.00723 -3.14114 D33 -3.13269 0.00013 0.00031 -0.00245 -0.00213 -3.13483 D34 0.00667 -0.00001 0.00055 -0.00563 -0.00508 0.00159 D35 -0.52334 0.00408 0.02477 -0.09200 -0.06723 -0.59057 D36 1.63046 0.00159 0.02270 -0.07969 -0.05698 1.57347 D37 -2.64722 0.00458 0.02269 -0.08092 -0.05823 -2.70546 D38 -0.99160 0.00042 -0.01443 0.05627 0.04183 -0.94976 Item Value Threshold Converged? Maximum Force 0.017479 0.000450 NO RMS Force 0.003529 0.000300 NO Maximum Displacement 0.085406 0.001800 NO RMS Displacement 0.020782 0.001200 NO Predicted change in Energy=-9.554892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737898 -1.081899 0.001357 2 6 0 1.505559 -1.423463 0.558519 3 6 0 0.458508 -0.486118 0.613241 4 6 0 0.661493 0.807873 0.100719 5 6 0 1.904237 1.138233 -0.465264 6 6 0 2.938423 0.203254 -0.513134 7 1 0 -0.859585 -0.622758 2.295692 8 1 0 3.540233 -1.816986 -0.036250 9 1 0 1.353530 -2.427098 0.952292 10 6 0 -0.838276 -0.891337 1.220515 11 6 0 -0.389763 1.884714 0.101044 12 1 0 2.064957 2.135689 -0.873568 13 1 0 3.896177 0.472919 -0.954118 14 1 0 -0.563625 2.263189 -0.930166 15 8 0 -2.253022 -0.417312 -0.997776 16 16 0 -2.252016 -0.038808 0.414904 17 8 0 -1.667183 1.523251 0.625226 18 1 0 -0.095781 2.729554 0.760112 19 1 0 -0.991398 -1.985767 1.171605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394903 0.000000 3 C 2.434127 1.406387 0.000000 4 C 2.809372 2.429174 1.406518 0.000000 5 C 2.416963 2.787357 2.427307 1.404951 0.000000 6 C 1.398760 2.418211 2.809614 2.434500 1.394997 7 H 4.291465 3.041842 2.141654 3.029569 4.285169 8 H 1.088811 2.156040 3.419075 3.898178 3.404975 9 H 2.151816 1.088785 2.164122 3.416011 3.876122 10 C 3.783079 2.492982 1.488165 2.527957 3.805573 11 C 4.311960 3.839995 2.569583 1.504900 2.477978 12 H 3.401650 3.877030 3.415428 2.163803 1.089708 13 H 2.161481 3.405787 3.897939 3.418779 2.156257 14 H 4.791388 4.482087 3.314445 2.163696 2.751727 15 O 5.133150 4.190624 3.154759 3.346964 4.470580 16 S 5.114519 4.007152 2.754336 3.050265 4.408465 17 O 5.155654 4.330574 2.925111 2.491908 3.753991 18 H 4.809639 4.455612 3.266397 2.168207 2.834418 19 H 4.011746 2.631892 2.159386 3.418080 4.563268 6 7 8 9 10 6 C 0.000000 7 H 4.795483 0.000000 8 H 2.161242 5.120794 0.000000 9 H 3.402662 3.155669 2.476110 0.000000 10 C 4.297339 1.108420 4.648401 2.689706 0.000000 11 C 3.779066 3.365208 5.400584 4.728151 3.026688 12 H 2.151084 5.119197 4.301301 4.965775 4.687946 13 H 1.088337 5.863364 2.492558 4.302272 5.385654 14 H 4.084310 4.338483 5.855644 5.405360 3.827779 15 O 5.250817 3.582011 6.037005 4.566095 2.673391 16 S 5.278305 2.411892 6.075822 4.358059 1.836974 17 O 4.924415 2.836904 6.221891 4.983667 2.621391 18 H 4.148462 3.765553 5.875868 5.359896 3.724798 19 H 4.803504 1.771649 4.692875 2.396155 1.106172 11 12 13 14 15 11 C 0.000000 12 H 2.653018 0.000000 13 H 4.634200 2.474805 0.000000 14 H 1.112144 2.632280 4.805774 0.000000 15 O 3.158871 5.017787 6.213458 3.169183 0.000000 16 S 2.695633 5.002485 6.319522 3.155799 1.462509 17 O 1.427314 4.068210 5.877797 2.045628 2.596753 18 H 1.111103 2.773152 4.895581 1.814776 4.200788 19 H 4.060627 5.523626 5.869601 4.759628 2.959386 16 17 18 19 16 S 0.000000 17 O 1.681159 0.000000 18 H 3.525953 1.985614 0.000000 19 H 2.439755 3.615028 4.817230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916733 -0.866508 -0.146368 2 6 0 1.688868 -1.435683 0.191480 3 6 0 0.543698 -0.633442 0.342879 4 6 0 0.643070 0.756489 0.151803 5 6 0 1.883190 1.317762 -0.195993 6 6 0 3.014802 0.515090 -0.341555 7 1 0 -0.882260 -1.270103 1.808480 8 1 0 3.795764 -1.498543 -0.261892 9 1 0 1.617453 -2.512387 0.336607 10 6 0 -0.745007 -1.281580 0.708651 11 6 0 -0.517298 1.706041 0.280738 12 1 0 1.965065 2.392593 -0.355678 13 1 0 3.969255 0.963351 -0.610925 14 1 0 -0.648394 2.294112 -0.654062 15 8 0 -2.020425 -0.439252 -1.484706 16 16 0 -2.174861 -0.396753 -0.030995 17 8 0 -1.784971 1.121123 0.577555 18 1 0 -0.372403 2.399756 1.136491 19 1 0 -0.771870 -2.344715 0.404285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0749514 0.7544809 0.6330480 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5942052225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002404 -0.000516 -0.000171 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777758945180E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000543964 -0.000500079 0.000330033 2 6 0.000751774 -0.000150326 -0.000172220 3 6 -0.001077070 0.000559707 -0.000212331 4 6 -0.000596684 -0.000623416 0.000384698 5 6 0.000745336 -0.000024754 0.000035528 6 6 -0.000227437 0.000661308 -0.000195612 7 1 0.000062422 -0.000059839 -0.000094534 8 1 0.000053352 0.000081796 -0.000030784 9 1 -0.000099409 0.000036978 -0.000065698 10 6 -0.002422594 0.001425712 -0.000907980 11 6 0.000797988 0.000398082 -0.000770023 12 1 -0.000023641 0.000056621 -0.000039490 13 1 0.000035400 -0.000076360 0.000067173 14 1 -0.000180123 -0.000216077 0.000229850 15 8 -0.000114013 0.000249979 0.000876463 16 16 0.003116444 -0.002585455 0.000595214 17 8 -0.000217029 -0.000482116 0.000260630 18 1 0.000227264 0.000586670 0.000079846 19 1 -0.000288015 0.000661570 -0.000370762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116444 RMS 0.000773194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014220571 RMS 0.002728299 Search for a local minimum. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 DE= -1.35D-04 DEPred=-9.55D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.7040D+00 5.2812D-01 Trust test= 1.41D+00 RLast= 1.76D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 ITU= 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.01518 0.01714 0.01834 0.01970 Eigenvalues --- 0.01976 0.02088 0.02106 0.02135 0.02197 Eigenvalues --- 0.02792 0.05462 0.05752 0.06263 0.10592 Eigenvalues --- 0.11322 0.13083 0.14451 0.15989 0.16000 Eigenvalues --- 0.16006 0.16349 0.16724 0.18884 0.22001 Eigenvalues --- 0.22617 0.23581 0.24981 0.25629 0.28944 Eigenvalues --- 0.33739 0.34124 0.34781 0.34840 0.34876 Eigenvalues --- 0.34949 0.35066 0.35449 0.35935 0.37814 Eigenvalues --- 0.39593 0.40630 0.41189 0.42318 0.46738 Eigenvalues --- 0.47290 0.49155 0.72948 0.99016 1.15168 Eigenvalues --- 6.26346 RFO step: Lambda=-1.28049391D-04 EMin= 1.84910364D-03 Quartic linear search produced a step of 0.32778. Iteration 1 RMS(Cart)= 0.00915447 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63599 0.00032 -0.00062 -0.00121 -0.00183 2.63415 R2 2.64327 0.00148 0.00081 0.00140 0.00221 2.64548 R3 2.05755 -0.00001 -0.00003 -0.00001 -0.00004 2.05751 R4 2.65769 -0.00001 0.00100 0.00122 0.00223 2.65992 R5 2.05751 -0.00004 -0.00010 -0.00019 -0.00029 2.05722 R6 2.65793 -0.00341 -0.00044 -0.00055 -0.00098 2.65695 R7 2.81222 0.00120 -0.00011 -0.00026 -0.00036 2.81186 R8 2.65497 -0.00030 0.00009 0.00075 0.00084 2.65581 R9 2.84385 -0.00400 -0.00004 -0.00160 -0.00165 2.84220 R10 2.63616 -0.00003 -0.00079 -0.00129 -0.00208 2.63408 R11 2.05925 0.00006 0.00017 0.00020 0.00037 2.05962 R12 2.05666 -0.00001 0.00011 0.00004 0.00015 2.05681 R13 2.09461 -0.00011 0.00098 0.00052 0.00150 2.09611 R14 2.09036 -0.00060 -0.00172 -0.00145 -0.00317 2.08719 R15 2.10165 -0.00026 -0.00048 -0.00112 -0.00160 2.10005 R16 2.69723 -0.00114 -0.00208 0.00136 -0.00072 2.69651 R17 2.09968 0.00055 0.00045 0.00107 0.00152 2.10120 R18 2.76374 -0.00091 0.00002 -0.00099 -0.00097 2.76277 R19 3.17693 0.00094 0.00217 -0.00014 0.00203 3.17896 A1 2.09272 0.00045 -0.00016 0.00033 0.00017 2.09288 A2 2.09381 -0.00012 0.00109 0.00112 0.00221 2.09602 A3 2.09665 -0.00033 -0.00093 -0.00145 -0.00237 2.09428 A4 2.10607 -0.00109 -0.00035 -0.00056 -0.00091 2.10516 A5 2.08694 0.00063 0.00090 0.00130 0.00220 2.08914 A6 2.09017 0.00046 -0.00055 -0.00074 -0.00129 2.08889 A7 2.08466 -0.00002 0.00050 0.00013 0.00062 2.08528 A8 2.07504 0.00454 -0.00126 0.00058 -0.00070 2.07435 A9 2.12347 -0.00452 0.00077 -0.00073 0.00003 2.12350 A10 2.08378 0.00268 -0.00048 0.00031 -0.00018 2.08360 A11 2.16207 -0.01032 -0.00043 -0.00254 -0.00298 2.15909 A12 2.03727 0.00763 0.00090 0.00228 0.00317 2.04044 A13 2.10829 -0.00199 0.00034 -0.00041 -0.00007 2.10822 A14 2.09052 0.00097 -0.00079 -0.00044 -0.00123 2.08929 A15 2.08438 0.00102 0.00045 0.00085 0.00130 2.08567 A16 2.09082 -0.00003 0.00017 0.00023 0.00039 2.09121 A17 2.09769 -0.00008 -0.00099 -0.00130 -0.00229 2.09540 A18 2.09467 0.00012 0.00081 0.00107 0.00189 2.09656 A19 1.92474 -0.00003 -0.00166 -0.00091 -0.00257 1.92218 A20 1.95194 0.00038 0.00132 -0.00017 0.00116 1.95310 A21 1.85455 0.00011 0.00046 -0.00006 0.00040 1.85495 A22 1.93106 0.00210 0.00059 0.00209 0.00267 1.93373 A23 2.03092 -0.01422 -0.00022 -0.00182 -0.00205 2.02888 A24 1.93840 0.00456 -0.00145 0.00123 -0.00023 1.93818 A25 1.86167 0.00569 0.00346 -0.00466 -0.00120 1.86047 A26 1.90986 -0.00093 -0.00100 -0.00003 -0.00103 1.90883 A27 1.78392 0.00319 -0.00142 0.00307 0.00165 1.78557 A28 1.94073 0.00008 0.00068 0.00289 0.00358 1.94430 A29 2.09521 -0.00730 -0.00511 0.00694 0.00182 2.09703 D1 -0.00331 -0.00019 0.00179 0.00128 0.00307 -0.00024 D2 3.13555 -0.00038 0.00266 0.00119 0.00386 3.13941 D3 -3.14025 0.00001 0.00191 0.00059 0.00249 -3.13776 D4 -0.00140 -0.00018 0.00279 0.00050 0.00329 0.00189 D5 0.00102 0.00011 -0.00018 -0.00128 -0.00147 -0.00044 D6 -3.13539 0.00015 0.00078 -0.00099 -0.00021 -3.13560 D7 3.13796 -0.00009 -0.00030 -0.00058 -0.00088 3.13708 D8 0.00155 -0.00005 0.00067 -0.00029 0.00037 0.00192 D9 -0.00102 -0.00005 -0.00179 0.00063 -0.00116 -0.00218 D10 -3.13791 -0.00073 0.00220 0.00357 0.00577 -3.13214 D11 -3.13987 0.00014 -0.00267 0.00071 -0.00196 3.14136 D12 0.00643 -0.00054 0.00132 0.00366 0.00497 0.01140 D13 0.00753 0.00038 0.00020 -0.00251 -0.00230 0.00523 D14 3.13553 -0.00018 -0.00201 0.00147 -0.00054 3.13498 D15 -3.13890 0.00111 -0.00390 -0.00553 -0.00944 3.13485 D16 -0.01091 0.00055 -0.00611 -0.00156 -0.00768 -0.01858 D17 1.62695 0.00025 -0.00839 0.01063 0.00224 1.62919 D18 -0.43271 -0.00011 -0.00872 0.01140 0.00269 -0.43002 D19 -1.50983 -0.00046 -0.00430 0.01364 0.00933 -1.50050 D20 2.71370 -0.00082 -0.00464 0.01441 0.00977 2.72347 D21 -0.00990 -0.00046 0.00139 0.00253 0.00392 -0.00599 D22 3.13054 -0.00031 0.00068 0.00116 0.00184 3.13238 D23 -3.13886 0.00019 0.00345 -0.00113 0.00232 -3.13653 D24 0.00159 0.00034 0.00275 -0.00250 0.00025 0.00184 D25 -2.16024 0.00337 0.01473 -0.01799 -0.00326 -2.16350 D26 -0.03233 0.00205 0.01968 -0.02392 -0.00424 -0.03657 D27 1.99834 0.00000 0.01659 -0.02023 -0.00363 1.99470 D28 0.96809 0.00279 0.01256 -0.01413 -0.00157 0.96652 D29 3.09599 0.00148 0.01752 -0.02006 -0.00254 3.09345 D30 -1.15652 -0.00057 0.01442 -0.01636 -0.00194 -1.15846 D31 0.00562 0.00021 -0.00140 -0.00063 -0.00204 0.00358 D32 -3.14114 0.00017 -0.00237 -0.00093 -0.00330 3.13874 D33 -3.13483 0.00006 -0.00070 0.00074 0.00004 -3.13479 D34 0.00159 0.00002 -0.00166 0.00044 -0.00123 0.00036 D35 -0.59057 0.00377 -0.02204 0.03565 0.01361 -0.57696 D36 1.57347 0.00120 -0.01868 0.03341 0.01474 1.58821 D37 -2.70546 0.00369 -0.01909 0.03294 0.01385 -2.69161 D38 -0.94976 -0.00029 0.01371 -0.01787 -0.00416 -0.95392 Item Value Threshold Converged? Maximum Force 0.014221 0.000450 NO RMS Force 0.002728 0.000300 NO Maximum Displacement 0.043952 0.001800 NO RMS Displacement 0.009144 0.001200 NO Predicted change in Energy=-7.455103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733246 -1.084047 -0.002252 2 6 0 1.500927 -1.424038 0.553490 3 6 0 0.455262 -0.483389 0.608332 4 6 0 0.661382 0.810752 0.098873 5 6 0 1.906928 1.140553 -0.462358 6 6 0 2.937713 0.203566 -0.512206 7 1 0 -0.855624 -0.609252 2.295439 8 1 0 3.535056 -1.819479 -0.043534 9 1 0 1.345080 -2.426960 0.947171 10 6 0 -0.839995 -0.884570 1.221050 11 6 0 -0.390271 1.885984 0.101276 12 1 0 2.069683 2.139521 -0.866660 13 1 0 3.897177 0.469847 -0.951724 14 1 0 -0.563018 2.271185 -0.926715 15 8 0 -2.239107 -0.440570 -0.994219 16 16 0 -2.242289 -0.050307 0.414721 17 8 0 -1.668101 1.517700 0.618629 18 1 0 -0.099000 2.728012 0.766477 19 1 0 -0.994682 -1.977377 1.179160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393935 0.000000 3 C 2.433683 1.407567 0.000000 4 C 2.809468 2.430185 1.405999 0.000000 5 C 2.417301 2.788173 2.427117 1.405395 0.000000 6 C 1.399930 2.418502 2.808927 2.433881 1.393896 7 H 4.287751 3.041644 2.140232 3.023676 4.277728 8 H 1.088790 2.156500 3.419824 3.898256 3.404115 9 H 2.152168 1.088634 2.164268 3.416113 3.876802 10 C 3.782105 2.493307 1.487972 2.527356 3.805335 11 C 4.311399 3.838929 2.566312 1.504029 2.480015 12 H 3.402779 3.878049 3.414910 2.163607 1.089902 13 H 2.161208 3.405068 3.897334 3.419115 2.156483 14 H 4.793492 4.483921 3.313750 2.164220 2.755828 15 O 5.111004 4.165390 3.135225 3.342678 4.469053 16 S 5.098866 3.989745 2.738947 3.045076 4.404931 17 O 5.150382 4.324442 2.917727 2.489259 3.753879 18 H 4.810858 4.454733 3.262715 2.167893 2.837924 19 H 4.011387 2.631674 2.158746 3.418074 4.564582 6 7 8 9 10 6 C 0.000000 7 H 4.788836 0.000000 8 H 2.160829 5.119914 0.000000 9 H 3.403810 3.156736 2.479219 0.000000 10 C 4.296428 1.109214 4.649118 2.688592 0.000000 11 C 3.779202 3.355161 5.399965 4.725300 3.021939 12 H 2.151055 5.109994 4.300992 4.966666 4.687204 13 H 1.088419 5.856420 2.489368 4.302382 5.384812 14 H 4.086806 4.331837 5.857282 5.406001 3.827323 15 O 5.238961 3.572720 6.012167 4.534439 2.657455 16 S 5.268402 2.402573 6.059512 4.336034 1.820052 17 O 4.921306 2.827673 6.216757 4.974689 2.611431 18 H 4.150841 3.748004 5.877257 5.356468 3.715704 19 H 4.804264 1.771209 4.694511 2.393831 1.104495 11 12 13 14 15 11 C 0.000000 12 H 2.655664 0.000000 13 H 4.636428 2.476850 0.000000 14 H 1.111299 2.636675 4.810279 0.000000 15 O 3.167201 5.023824 6.203600 3.188643 0.000000 16 S 2.697674 5.003037 6.311163 3.163657 1.461995 17 O 1.426933 4.069861 5.876762 2.043780 2.600413 18 H 1.111909 2.777884 4.901118 1.814084 4.209516 19 H 4.056194 5.524903 5.870252 4.761441 2.938359 16 17 18 19 16 S 0.000000 17 O 1.682236 0.000000 18 H 3.526539 1.987157 0.000000 19 H 2.419606 3.603228 4.807623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907408 -0.875763 -0.143046 2 6 0 1.677382 -1.437187 0.195913 3 6 0 0.535844 -0.627011 0.343394 4 6 0 0.642871 0.761299 0.148524 5 6 0 1.887547 1.315209 -0.196589 6 6 0 3.013538 0.506178 -0.339972 7 1 0 -0.887572 -1.241220 1.818936 8 1 0 3.784187 -1.510907 -0.258430 9 1 0 1.598385 -2.512495 0.346231 10 6 0 -0.754639 -1.266062 0.717997 11 6 0 -0.514752 1.713355 0.273428 12 1 0 1.974680 2.389661 -0.357357 13 1 0 3.971608 0.946349 -0.610171 14 1 0 -0.643155 2.302923 -0.659797 15 8 0 -2.007363 -0.459264 -1.482419 16 16 0 -2.167670 -0.396831 -0.030581 17 8 0 -1.783696 1.129140 0.564309 18 1 0 -0.370935 2.406657 1.130744 19 1 0 -0.787203 -2.330796 0.426122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0733986 0.7580407 0.6350932 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8228073608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003345 0.000673 0.000862 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777960983465E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123423 0.000054112 0.000000887 2 6 0.000015491 0.000312337 -0.000124039 3 6 0.000784985 0.000078778 0.000177078 4 6 -0.000318658 -0.001085393 0.000491302 5 6 0.000223074 0.000402594 -0.000251662 6 6 0.000098628 -0.000192497 -0.000118208 7 1 0.000158940 -0.000189368 0.000165473 8 1 -0.000026482 -0.000028363 0.000064776 9 1 -0.000020894 -0.000050697 -0.000141485 10 6 0.000966459 -0.000160099 0.001234473 11 6 0.000767040 0.000949335 -0.000309766 12 1 0.000020111 -0.000010812 -0.000001338 13 1 -0.000010595 0.000063159 0.000114497 14 1 -0.000079092 -0.000156717 -0.000170416 15 8 -0.000266626 0.000377353 -0.000204585 16 16 -0.001907256 0.000600433 -0.001015166 17 8 -0.000543370 -0.000288749 0.000139814 18 1 0.000081090 0.000318025 -0.000093115 19 1 0.000180577 -0.000993432 0.000041480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907256 RMS 0.000490718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007482318 RMS 0.001691904 Search for a local minimum. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 32 DE= -2.02D-05 DEPred=-7.46D-05 R= 2.71D-01 Trust test= 2.71D-01 RLast= 3.60D-02 DXMaxT set to 1.01D+00 ITU= 0 1 1 0 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 ITU= -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.01568 0.01739 0.01838 0.01968 Eigenvalues --- 0.01994 0.02089 0.02107 0.02135 0.02247 Eigenvalues --- 0.02916 0.05415 0.05760 0.06296 0.10592 Eigenvalues --- 0.11498 0.13397 0.14988 0.15975 0.16000 Eigenvalues --- 0.16006 0.16168 0.16592 0.20231 0.22001 Eigenvalues --- 0.22642 0.23410 0.25308 0.25737 0.29394 Eigenvalues --- 0.33096 0.34180 0.34787 0.34831 0.34876 Eigenvalues --- 0.34966 0.35065 0.35391 0.37070 0.37870 Eigenvalues --- 0.39529 0.40682 0.40892 0.45277 0.47258 Eigenvalues --- 0.47399 0.50017 0.77969 0.99660 1.15153 Eigenvalues --- 9.06809 RFO step: Lambda=-1.29404065D-04 EMin= 3.02025704D-04 Quartic linear search produced a step of -0.42050. Iteration 1 RMS(Cart)= 0.06984191 RMS(Int)= 0.00355222 Iteration 2 RMS(Cart)= 0.00746147 RMS(Int)= 0.00005933 Iteration 3 RMS(Cart)= 0.00003866 RMS(Int)= 0.00004791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 -0.00056 0.00077 -0.00709 -0.00633 2.62783 R2 2.64548 -0.00076 -0.00093 0.00794 0.00699 2.65247 R3 2.05751 0.00000 0.00002 -0.00029 -0.00027 2.05724 R4 2.65992 0.00005 -0.00094 0.00958 0.00866 2.66857 R5 2.05722 0.00000 0.00012 -0.00090 -0.00078 2.05644 R6 2.65695 0.00189 0.00041 -0.00500 -0.00457 2.65238 R7 2.81186 -0.00018 0.00015 0.00051 0.00066 2.81252 R8 2.65581 0.00086 -0.00035 0.00383 0.00348 2.65929 R9 2.84220 0.00265 0.00069 -0.00205 -0.00136 2.84084 R10 2.63408 -0.00020 0.00087 -0.00817 -0.00732 2.62677 R11 2.05962 -0.00001 -0.00015 0.00153 0.00138 2.06099 R12 2.05681 -0.00004 -0.00006 0.00067 0.00060 2.05742 R13 2.09611 0.00011 -0.00063 0.00793 0.00730 2.10341 R14 2.08719 0.00096 0.00133 -0.01173 -0.01039 2.07680 R15 2.10005 0.00012 0.00067 -0.00474 -0.00407 2.09598 R16 2.69651 0.00186 0.00030 -0.00988 -0.00958 2.68693 R17 2.10120 0.00021 -0.00064 0.00547 0.00483 2.10603 R18 2.76277 0.00010 0.00041 -0.00083 -0.00042 2.76235 R19 3.17896 -0.00002 -0.00086 0.02093 0.02008 3.19904 A1 2.09288 -0.00014 -0.00007 -0.00082 -0.00090 2.09198 A2 2.09602 0.00000 -0.00093 0.00909 0.00817 2.10419 A3 2.09428 0.00013 0.00100 -0.00827 -0.00726 2.08701 A4 2.10516 0.00091 0.00038 -0.00173 -0.00133 2.10383 A5 2.08914 -0.00048 -0.00092 0.00726 0.00632 2.09546 A6 2.08889 -0.00043 0.00054 -0.00552 -0.00499 2.08390 A7 2.08528 -0.00031 -0.00026 0.00226 0.00192 2.08721 A8 2.07435 -0.00296 0.00029 -0.01304 -0.01289 2.06146 A9 2.12350 0.00327 -0.00001 0.01045 0.01028 2.13378 A10 2.08360 -0.00142 0.00007 -0.00275 -0.00267 2.08093 A11 2.15909 0.00663 0.00125 0.00072 0.00192 2.16101 A12 2.04044 -0.00521 -0.00133 0.00191 0.00053 2.04097 A13 2.10822 0.00105 0.00003 0.00225 0.00227 2.11049 A14 2.08929 -0.00050 0.00052 -0.00632 -0.00580 2.08348 A15 2.08567 -0.00055 -0.00055 0.00405 0.00350 2.08918 A16 2.09121 -0.00009 -0.00017 0.00085 0.00065 2.09187 A17 2.09540 0.00009 0.00096 -0.00829 -0.00732 2.08808 A18 2.09656 0.00001 -0.00079 0.00741 0.00663 2.10318 A19 1.92218 -0.00014 0.00108 -0.01613 -0.01505 1.90712 A20 1.95310 -0.00053 -0.00049 0.00337 0.00288 1.95598 A21 1.85495 -0.00002 -0.00017 0.00210 0.00192 1.85687 A22 1.93373 -0.00080 -0.00112 0.00265 0.00151 1.93524 A23 2.02888 0.00748 0.00086 -0.00727 -0.00645 2.02243 A24 1.93818 -0.00267 0.00010 -0.00224 -0.00220 1.93597 A25 1.86047 -0.00351 0.00051 0.01931 0.01981 1.88028 A26 1.90883 0.00043 0.00043 -0.00514 -0.00468 1.90415 A27 1.78557 -0.00115 -0.00069 -0.00757 -0.00830 1.77727 A28 1.94430 -0.00080 -0.00150 0.00110 -0.00040 1.94390 A29 2.09703 0.00451 -0.00077 -0.03236 -0.03312 2.06391 D1 -0.00024 0.00009 -0.00129 0.01352 0.01219 0.01195 D2 3.13941 0.00025 -0.00162 0.01820 0.01653 -3.12725 D3 -3.13776 -0.00010 -0.00105 0.01181 0.01074 -3.12702 D4 0.00189 0.00006 -0.00138 0.01648 0.01507 0.01696 D5 -0.00044 -0.00016 0.00062 -0.00533 -0.00470 -0.00514 D6 -3.13560 -0.00019 0.00009 0.00013 0.00021 -3.13539 D7 3.13708 0.00003 0.00037 -0.00357 -0.00322 3.13386 D8 0.00192 0.00000 -0.00016 0.00188 0.00169 0.00361 D9 -0.00218 0.00023 0.00049 -0.00723 -0.00673 -0.00891 D10 -3.13214 0.00066 -0.00243 0.02478 0.02218 -3.10996 D11 3.14136 0.00007 0.00082 -0.01192 -0.01105 3.13031 D12 0.01140 0.00050 -0.00209 0.02009 0.01786 0.02926 D13 0.00523 -0.00048 0.00097 -0.00712 -0.00612 -0.00089 D14 3.13498 -0.00016 0.00023 -0.02083 -0.02054 3.11444 D15 3.13485 -0.00096 0.00397 -0.04023 -0.03644 3.09842 D16 -0.01858 -0.00065 0.00323 -0.05393 -0.05085 -0.06944 D17 1.62919 -0.00049 -0.00094 -0.07582 -0.07674 1.55245 D18 -0.43002 -0.00004 -0.00113 -0.07007 -0.07119 -0.50121 D19 -1.50050 -0.00002 -0.00392 -0.04302 -0.04695 -1.54746 D20 2.72347 0.00043 -0.00411 -0.03727 -0.04140 2.68207 D21 -0.00599 0.00041 -0.00165 0.01536 0.01367 0.00769 D22 3.13238 0.00026 -0.00077 0.00811 0.00733 3.13972 D23 -3.13653 0.00003 -0.00098 0.02815 0.02710 -3.10943 D24 0.00184 -0.00011 -0.00010 0.02090 0.02076 0.02260 D25 -2.16350 -0.00193 0.00137 0.15029 0.15166 -2.01184 D26 -0.03657 -0.00167 0.00178 0.17296 0.17473 0.13816 D27 1.99470 -0.00010 0.00153 0.15653 0.15808 2.15278 D28 0.96652 -0.00160 0.00066 0.13687 0.13753 1.10405 D29 3.09345 -0.00134 0.00107 0.15954 0.16059 -3.02914 D30 -1.15846 0.00023 0.00081 0.14311 0.14394 -1.01452 D31 0.00358 -0.00009 0.00086 -0.00916 -0.00830 -0.00472 D32 3.13874 -0.00006 0.00139 -0.01468 -0.01331 3.12543 D33 -3.13479 0.00006 -0.00002 -0.00190 -0.00192 -3.13671 D34 0.00036 0.00009 0.00052 -0.00742 -0.00693 -0.00657 D35 -0.57696 -0.00293 -0.00572 -0.18567 -0.19137 -0.76834 D36 1.58821 -0.00159 -0.00620 -0.17185 -0.17801 1.41020 D37 -2.69161 -0.00293 -0.00582 -0.17350 -0.17937 -2.87098 D38 -0.95392 -0.00103 0.00175 0.10903 0.11078 -0.84314 Item Value Threshold Converged? Maximum Force 0.007482 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.298817 0.001800 NO RMS Displacement 0.072627 0.001200 NO Predicted change in Energy=-1.100229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744689 -1.081606 0.012582 2 6 0 1.507999 -1.430983 0.543870 3 6 0 0.453090 -0.493021 0.583333 4 6 0 0.661004 0.804918 0.091234 5 6 0 1.921376 1.147475 -0.432625 6 6 0 2.953565 0.217497 -0.476161 7 1 0 -0.807613 -0.691927 2.291711 8 1 0 3.553994 -1.808469 -0.030368 9 1 0 1.346620 -2.433221 0.935915 10 6 0 -0.834768 -0.911577 1.200858 11 6 0 -0.402701 1.866621 0.055797 12 1 0 2.085035 2.154822 -0.817262 13 1 0 3.921426 0.485404 -0.896660 14 1 0 -0.648586 2.145158 -0.989268 15 8 0 -2.322937 -0.342238 -0.939237 16 16 0 -2.280942 0.006818 0.479625 17 8 0 -1.620409 1.547340 0.716817 18 1 0 -0.074722 2.777195 0.608350 19 1 0 -1.005754 -1.993076 1.106441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390587 0.000000 3 C 2.433847 1.412148 0.000000 4 C 2.811921 2.433420 1.403580 0.000000 5 C 2.417614 2.787986 2.424719 1.407235 0.000000 6 C 1.403627 2.418183 2.807087 2.433687 1.390024 7 H 4.238529 2.993862 2.132485 3.039652 4.272328 8 H 1.088646 2.158319 3.423833 3.900509 3.400714 9 H 2.152673 1.088220 2.164967 3.416007 3.876162 10 C 3.775370 2.487965 1.488323 2.532777 3.808450 11 C 4.312769 3.842288 2.564875 1.503309 2.481343 12 H 3.405620 3.878614 3.411155 2.162282 1.090631 13 H 2.160313 3.401808 3.895773 3.421750 2.157282 14 H 4.788530 4.448612 3.262936 2.163042 2.812459 15 O 5.208978 4.249828 3.169744 3.358830 4.526598 16 S 5.163308 4.053081 2.781281 3.072923 4.448907 17 O 5.144062 4.322875 2.912094 2.479393 3.745043 18 H 4.816053 4.496435 3.312632 2.167620 2.779213 19 H 4.011623 2.636548 2.156857 3.411378 4.560688 6 7 8 9 10 6 C 0.000000 7 H 4.757586 0.000000 8 H 2.159580 5.065800 0.000000 9 H 3.406249 3.083992 2.489280 0.000000 10 C 4.294027 1.113078 4.645596 2.672835 0.000000 11 C 3.777183 3.421905 5.400847 4.724762 3.035825 12 H 2.150330 5.112446 4.299385 4.966792 4.690507 13 H 1.088737 5.823713 2.479379 4.301898 5.382612 14 H 4.117601 4.340410 5.849130 5.352450 3.764963 15 O 5.326275 3.585737 6.124883 4.621044 2.668108 16 S 5.325220 2.437744 6.132033 4.395588 1.858775 17 O 4.910490 2.855739 6.212421 4.969520 2.626366 18 H 4.110807 3.925002 5.882504 5.410725 3.812581 19 H 4.802860 1.771189 4.702947 2.399264 1.098995 11 12 13 14 15 11 C 0.000000 12 H 2.652192 0.000000 13 H 4.638212 2.483061 0.000000 14 H 1.109145 2.739044 4.862959 0.000000 15 O 3.091351 5.067583 6.299116 2.998848 0.000000 16 S 2.676992 5.035632 6.371230 3.065083 1.461771 17 O 1.421865 4.056198 5.868811 2.052450 2.608940 18 H 1.114464 2.661628 4.846294 1.811401 4.144919 19 H 4.045341 5.518936 5.867910 4.652369 2.940244 16 17 18 19 16 S 0.000000 17 O 1.692859 0.000000 18 H 3.543863 1.978246 0.000000 19 H 2.453279 3.614437 4.885734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935356 -0.864026 -0.143105 2 6 0 1.706595 -1.441310 0.157933 3 6 0 0.550775 -0.640807 0.289975 4 6 0 0.648373 0.749734 0.125944 5 6 0 1.900725 1.320884 -0.166826 6 6 0 3.033485 0.526946 -0.303520 7 1 0 -0.819577 -1.349713 1.762075 8 1 0 3.824002 -1.482239 -0.258306 9 1 0 1.629380 -2.517948 0.296181 10 6 0 -0.727977 -1.309954 0.653486 11 6 0 -0.524077 1.686684 0.212106 12 1 0 1.978974 2.400947 -0.296508 13 1 0 3.996181 0.974494 -0.544906 14 1 0 -0.710470 2.177582 -0.764869 15 8 0 -2.083973 -0.397267 -1.455324 16 16 0 -2.203839 -0.387038 0.001488 17 8 0 -1.748601 1.109982 0.647600 18 1 0 -0.351974 2.469393 0.986560 19 1 0 -0.764030 -2.350538 0.301810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1057866 0.7457591 0.6251126 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3753861136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008665 -0.003752 -0.000256 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772518618617E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065801 0.001758911 -0.000927060 2 6 -0.001986068 0.001733138 0.000021230 3 6 0.000278792 -0.001153565 0.001581258 4 6 0.000301652 -0.002752807 -0.000001370 5 6 -0.001164013 0.002185222 -0.001235457 6 6 0.001325139 -0.002853831 -0.000090342 7 1 -0.001288931 -0.000257046 -0.002461672 8 1 -0.000312035 -0.000368817 0.000424812 9 1 0.000190673 -0.000328831 -0.000490495 10 6 -0.007093977 0.007707575 0.000062572 11 6 0.003575306 0.003943456 0.001039602 12 1 0.000307107 -0.000271732 0.000059931 13 1 -0.000230180 0.000543271 0.000375896 14 1 -0.000285523 -0.000345018 -0.001236054 15 8 -0.001489122 0.001375276 -0.000380312 16 16 0.012690691 -0.005331154 0.005186652 17 8 -0.004660957 -0.003869620 -0.000326249 18 1 -0.000114572 0.000050395 -0.000567234 19 1 -0.001109783 -0.001764822 -0.001035707 ------------------------------------------------------------------- Cartesian Forces: Max 0.012690691 RMS 0.002823761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041425006 RMS 0.007979255 Search for a local minimum. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 33 32 DE= 5.44D-04 DEPred=-1.10D-04 R=-4.95D+00 Trust test=-4.95D+00 RLast= 5.32D-01 DXMaxT set to 5.07D-01 ITU= -1 0 1 1 0 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 -1 ITU= 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72649. Iteration 1 RMS(Cart)= 0.05496448 RMS(Int)= 0.00184663 Iteration 2 RMS(Cart)= 0.00376627 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62783 0.00317 0.00460 0.00000 0.00460 2.63243 R2 2.65247 0.00205 -0.00507 0.00000 -0.00507 2.64740 R3 2.05724 0.00000 0.00020 0.00000 0.00020 2.05744 R4 2.66857 -0.00269 -0.00629 0.00000 -0.00629 2.66228 R5 2.05644 0.00010 0.00057 0.00000 0.00057 2.05701 R6 2.65238 -0.00830 0.00332 0.00000 0.00332 2.65570 R7 2.81252 0.00519 -0.00048 0.00000 -0.00048 2.81204 R8 2.65929 -0.00149 -0.00253 0.00000 -0.00253 2.65676 R9 2.84084 -0.00991 0.00099 0.00000 0.00099 2.84183 R10 2.62677 0.00244 0.00532 0.00000 0.00532 2.63208 R11 2.06099 -0.00023 -0.00100 0.00000 -0.00100 2.05999 R12 2.05742 -0.00022 -0.00044 0.00000 -0.00044 2.05698 R13 2.10341 -0.00249 -0.00530 0.00000 -0.00530 2.09811 R14 2.07680 0.00200 0.00755 0.00000 0.00755 2.08435 R15 2.09598 0.00114 0.00296 0.00000 0.00296 2.09894 R16 2.68693 -0.00176 0.00696 0.00000 0.00696 2.69389 R17 2.10603 -0.00027 -0.00351 0.00000 -0.00351 2.10252 R18 2.76235 0.00008 0.00031 0.00000 0.00031 2.76265 R19 3.19904 -0.00144 -0.01459 0.00000 -0.01459 3.18446 A1 2.09198 0.00153 0.00065 0.00000 0.00065 2.09264 A2 2.10419 -0.00140 -0.00593 0.00000 -0.00593 2.09825 A3 2.08701 -0.00013 0.00528 0.00000 0.00528 2.09229 A4 2.10383 -0.00246 0.00096 0.00000 0.00096 2.10479 A5 2.09546 0.00085 -0.00459 0.00000 -0.00459 2.09087 A6 2.08390 0.00161 0.00363 0.00000 0.00363 2.08753 A7 2.08721 -0.00074 -0.00140 0.00000 -0.00138 2.08583 A8 2.06146 0.01423 0.00936 0.00000 0.00939 2.07085 A9 2.13378 -0.01340 -0.00747 0.00000 -0.00744 2.12634 A10 2.08093 0.00834 0.00194 0.00000 0.00194 2.08287 A11 2.16101 -0.03070 -0.00140 0.00000 -0.00139 2.15962 A12 2.04097 0.02234 -0.00038 0.00000 -0.00037 2.04059 A13 2.11049 -0.00620 -0.00165 0.00000 -0.00164 2.10884 A14 2.08348 0.00346 0.00422 0.00000 0.00422 2.08770 A15 2.08918 0.00275 -0.00254 0.00000 -0.00254 2.08663 A16 2.09187 -0.00046 -0.00047 0.00000 -0.00047 2.09140 A17 2.08808 0.00075 0.00532 0.00000 0.00531 2.09339 A18 2.10318 -0.00029 -0.00482 0.00000 -0.00482 2.09837 A19 1.90712 0.00221 0.01094 0.00000 0.01094 1.91806 A20 1.95598 0.00062 -0.00209 0.00000 -0.00209 1.95389 A21 1.85687 0.00000 -0.00139 0.00000 -0.00139 1.85548 A22 1.93524 0.00543 -0.00110 0.00000 -0.00110 1.93414 A23 2.02243 -0.04143 0.00469 0.00000 0.00469 2.02712 A24 1.93597 0.01370 0.00160 0.00000 0.00161 1.93758 A25 1.88028 0.01650 -0.01439 0.00000 -0.01439 1.86589 A26 1.90415 -0.00248 0.00340 0.00000 0.00340 1.90755 A27 1.77727 0.00974 0.00603 0.00000 0.00604 1.78331 A28 1.94390 -0.00192 0.00029 0.00000 0.00029 1.94419 A29 2.06391 -0.02084 0.02406 0.00000 0.02406 2.08797 D1 0.01195 -0.00068 -0.00886 0.00000 -0.00885 0.00310 D2 -3.12725 -0.00127 -0.01201 0.00000 -0.01200 -3.13925 D3 -3.12702 -0.00008 -0.00780 0.00000 -0.00779 -3.13482 D4 0.01696 -0.00067 -0.01095 0.00000 -0.01094 0.00602 D5 -0.00514 0.00042 0.00342 0.00000 0.00341 -0.00173 D6 -3.13539 0.00034 -0.00015 0.00000 -0.00015 -3.13554 D7 3.13386 -0.00017 0.00234 0.00000 0.00235 3.13620 D8 0.00361 -0.00026 -0.00123 0.00000 -0.00122 0.00239 D9 -0.00891 -0.00014 0.00489 0.00000 0.00488 -0.00402 D10 -3.10996 -0.00212 -0.01611 0.00000 -0.01608 -3.12604 D11 3.13031 0.00045 0.00802 0.00000 0.00801 3.13833 D12 0.02926 -0.00154 -0.01298 0.00000 -0.01295 0.01631 D13 -0.00089 0.00120 0.00445 0.00000 0.00444 0.00355 D14 3.11444 0.00032 0.01492 0.00000 0.01491 3.12935 D15 3.09842 0.00395 0.02647 0.00000 0.02651 3.12492 D16 -0.06944 0.00307 0.03695 0.00000 0.03698 -0.03246 D17 1.55245 0.00186 0.05575 0.00000 0.05575 1.60820 D18 -0.50121 0.00007 0.05172 0.00000 0.05171 -0.44949 D19 -1.54746 -0.00051 0.03411 0.00000 0.03411 -1.51334 D20 2.68207 -0.00230 0.03008 0.00000 0.03008 2.71215 D21 0.00769 -0.00148 -0.00993 0.00000 -0.00993 -0.00224 D22 3.13972 -0.00075 -0.00533 0.00000 -0.00533 3.13439 D23 -3.10943 0.00012 -0.01969 0.00000 -0.01967 -3.12910 D24 0.02260 0.00085 -0.01508 0.00000 -0.01508 0.00752 D25 -2.01184 0.00892 -0.11018 0.00000 -0.11018 -2.12202 D26 0.13816 0.00374 -0.12694 0.00000 -0.12694 0.01122 D27 2.15278 -0.00095 -0.11484 0.00000 -0.11484 2.03793 D28 1.10405 0.00789 -0.09991 0.00000 -0.09991 1.00414 D29 -3.02914 0.00271 -0.11667 0.00000 -0.11667 3.13738 D30 -1.01452 -0.00198 -0.10457 0.00000 -0.10457 -1.11910 D31 -0.00472 0.00069 0.00603 0.00000 0.00603 0.00131 D32 3.12543 0.00078 0.00967 0.00000 0.00967 3.13510 D33 -3.13671 -0.00004 0.00140 0.00000 0.00140 -3.13532 D34 -0.00657 0.00005 0.00503 0.00000 0.00504 -0.00153 D35 -0.76834 0.01236 0.13903 0.00000 0.13903 -0.62931 D36 1.41020 0.00289 0.12932 0.00000 0.12932 1.53952 D37 -2.87098 0.01072 0.13031 0.00000 0.13032 -2.74066 D38 -0.84314 -0.00499 -0.08048 0.00000 -0.08048 -0.92362 Item Value Threshold Converged? Maximum Force 0.041425 0.000450 NO RMS Force 0.007979 0.000300 NO Maximum Displacement 0.219691 0.001800 NO RMS Displacement 0.053388 0.001200 NO Predicted change in Energy=-3.681770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735754 -1.083540 0.001537 2 6 0 1.502129 -1.425777 0.550669 3 6 0 0.454198 -0.485549 0.601469 4 6 0 0.661195 0.809620 0.096833 5 6 0 1.910963 1.142605 -0.454302 6 6 0 2.941843 0.207214 -0.502570 7 1 0 -0.842983 -0.630949 2.294921 8 1 0 3.539377 -1.816898 -0.040347 9 1 0 1.344506 -2.428486 0.943870 10 6 0 -0.839137 -0.891140 1.215575 11 6 0 -0.393633 1.881435 0.089089 12 1 0 2.074305 2.143872 -0.853181 13 1 0 3.903693 0.473683 -0.936948 14 1 0 -0.586641 2.237878 -0.945016 15 8 0 -2.259366 -0.415585 -0.979794 16 16 0 -2.249884 -0.037881 0.432473 17 8 0 -1.655989 1.524483 0.646966 18 1 0 -0.091460 2.743240 0.724605 19 1 0 -0.998504 -1.981095 1.159104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393019 0.000000 3 C 2.433723 1.408818 0.000000 4 C 2.810148 2.431077 1.405335 0.000000 5 C 2.417394 2.788135 2.426459 1.405898 0.000000 6 C 1.400943 2.418418 2.808416 2.433831 1.392839 7 H 4.274554 3.028814 2.138130 3.028099 4.276441 8 H 1.088750 2.157001 3.420927 3.898890 3.403197 9 H 2.152311 1.088521 2.164461 3.416097 3.876655 10 C 3.780311 2.491879 1.488068 2.528866 3.806266 11 C 4.311822 3.839873 2.565924 1.503832 2.480385 12 H 3.403564 3.878218 3.413885 2.163247 1.090101 13 H 2.160967 3.404183 3.896905 3.419846 2.156705 14 H 4.792295 4.474640 3.300306 2.163901 2.771002 15 O 5.134238 4.184692 3.141452 3.345135 4.482827 16 S 5.112309 4.002228 2.746094 3.050458 4.415039 17 O 5.148375 4.322848 2.914651 2.486567 3.752568 18 H 4.812506 4.466596 3.276886 2.167827 2.821622 19 H 4.011266 2.632820 2.158231 3.416301 4.563506 6 7 8 9 10 6 C 0.000000 7 H 4.780522 0.000000 8 H 2.160492 5.105393 0.000000 9 H 3.404495 3.137131 2.481971 0.000000 10 C 4.295837 1.110271 4.648199 2.684316 0.000000 11 C 3.778688 3.373379 5.400277 4.725167 3.025660 12 H 2.150859 5.110847 4.300562 4.966735 4.688198 13 H 1.088506 5.847745 2.486641 4.302267 5.384286 14 H 4.095065 4.335098 5.855225 5.391862 3.810861 15 O 5.260056 3.574392 6.039176 4.554136 2.657602 16 S 5.280948 2.408280 6.074867 4.346972 1.825242 17 O 4.919013 2.832423 6.215227 4.971628 2.612623 18 H 4.139845 3.796819 5.879029 5.371855 3.742832 19 H 4.803769 1.771203 4.696596 2.395033 1.102991 11 12 13 14 15 11 C 0.000000 12 H 2.654706 0.000000 13 H 4.636974 2.478549 0.000000 14 H 1.110710 2.664190 4.824474 0.000000 15 O 3.146390 5.034635 6.227031 3.136890 0.000000 16 S 2.692091 5.011144 6.324834 3.137345 1.461933 17 O 1.425547 4.068068 5.875629 2.046178 2.602744 18 H 1.112608 2.745758 4.885989 1.813348 4.193205 19 H 4.053387 5.523297 5.869490 4.732514 2.935214 16 17 18 19 16 S 0.000000 17 O 1.685141 0.000000 18 H 3.532530 1.984728 0.000000 19 H 2.422813 3.603283 4.830203 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913436 -0.873850 -0.142574 2 6 0 1.683174 -1.438570 0.186135 3 6 0 0.538353 -0.630060 0.329185 4 6 0 0.644032 0.758793 0.142409 5 6 0 1.891461 1.316411 -0.188553 6 6 0 3.018654 0.510521 -0.329890 7 1 0 -0.871414 -1.268631 1.804443 8 1 0 3.792949 -1.505166 -0.257790 9 1 0 1.603757 -2.514148 0.333455 10 6 0 -0.749542 -1.276199 0.700907 11 6 0 -0.517112 1.707604 0.256482 12 1 0 1.977173 2.392379 -0.341093 13 1 0 3.978439 0.951881 -0.592302 14 1 0 -0.661262 2.270657 -0.690022 15 8 0 -2.025831 -0.442345 -1.475931 16 16 0 -2.174981 -0.395026 -0.022396 17 8 0 -1.774954 1.124105 0.587457 18 1 0 -0.364608 2.426174 1.092123 19 1 0 -0.783809 -2.334704 0.392715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0819928 0.7554678 0.6328866 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7545204629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002214 -0.000890 0.000048 Ang= -0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006438 0.002859 0.000306 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778256814915E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198105 0.000520940 -0.000264190 2 6 -0.000536122 0.000723297 -0.000077274 3 6 0.000974298 -0.000308738 0.000546024 4 6 -0.000152130 -0.001550599 0.000377048 5 6 -0.000153311 0.000883409 -0.000517950 6 6 0.000415210 -0.000920490 -0.000101014 7 1 -0.000132565 -0.000254707 -0.000394840 8 1 -0.000104246 -0.000120552 0.000164395 9 1 0.000036879 -0.000126635 -0.000235759 10 6 -0.000326184 0.001317443 0.001140124 11 6 0.001439821 0.001735932 0.000147935 12 1 0.000092076 -0.000080025 0.000015855 13 1 -0.000067323 0.000195709 0.000183693 14 1 -0.000111145 -0.000197580 -0.000469000 15 8 -0.000524775 0.000608986 -0.000407144 16 16 0.000385126 -0.000060216 0.000301607 17 8 -0.001477733 -0.001130545 -0.000056538 18 1 0.000028289 0.000249881 -0.000231420 19 1 0.000015731 -0.001485510 -0.000121553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735932 RMS 0.000635874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917859 RMS 0.000537852 Search for a local minimum. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 31 33 32 34 ITU= 0 -1 0 1 1 0 1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 ITU= -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.01581 0.01747 0.01814 0.01966 Eigenvalues --- 0.01996 0.02090 0.02108 0.02136 0.02231 Eigenvalues --- 0.02888 0.04981 0.05752 0.06340 0.10557 Eigenvalues --- 0.11507 0.13502 0.15117 0.15995 0.16001 Eigenvalues --- 0.16011 0.16256 0.16567 0.20748 0.22001 Eigenvalues --- 0.22676 0.23524 0.25459 0.25579 0.28238 Eigenvalues --- 0.33510 0.34242 0.34782 0.34813 0.34874 Eigenvalues --- 0.34965 0.35064 0.35331 0.37105 0.37937 Eigenvalues --- 0.39515 0.40730 0.40894 0.45746 0.46099 Eigenvalues --- 0.47286 0.50066 0.75221 1.01122 1.15402 Eigenvalues --- 10.45710 RFO step: Lambda=-5.72091033D-05 EMin= 1.38048699D-03 Quartic linear search produced a step of 0.01164. Iteration 1 RMS(Cart)= 0.00827078 RMS(Int)= 0.00003781 Iteration 2 RMS(Cart)= 0.00004579 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00009 -0.00002 -0.00013 -0.00015 2.63227 R2 2.64740 -0.00054 0.00002 -0.00026 -0.00024 2.64716 R3 2.05744 0.00000 0.00000 0.00001 0.00001 2.05745 R4 2.66228 -0.00055 0.00003 -0.00025 -0.00022 2.66206 R5 2.05701 0.00003 0.00000 0.00009 0.00009 2.05710 R6 2.65570 0.00055 -0.00001 -0.00045 -0.00046 2.65523 R7 2.81204 0.00076 0.00000 0.00086 0.00086 2.81290 R8 2.65676 0.00057 0.00001 0.00095 0.00096 2.65772 R9 2.84183 0.00105 0.00000 0.00071 0.00071 2.84254 R10 2.63208 0.00034 -0.00002 0.00016 0.00014 2.63223 R11 2.05999 -0.00007 0.00000 -0.00010 -0.00009 2.05990 R12 2.05698 -0.00008 0.00000 -0.00015 -0.00015 2.05683 R13 2.09811 -0.00044 0.00002 -0.00054 -0.00051 2.09759 R14 2.08435 0.00147 -0.00003 0.00224 0.00220 2.08655 R15 2.09894 0.00039 -0.00001 0.00053 0.00052 2.09946 R16 2.69389 0.00151 -0.00003 0.00224 0.00221 2.69611 R17 2.10252 0.00007 0.00002 -0.00020 -0.00019 2.10234 R18 2.76265 0.00024 0.00000 -0.00003 -0.00004 2.76262 R19 3.18446 -0.00045 0.00006 0.00169 0.00175 3.18621 A1 2.09264 0.00012 0.00000 0.00006 0.00006 2.09270 A2 2.09825 -0.00028 0.00003 -0.00064 -0.00062 2.09764 A3 2.09229 0.00016 -0.00002 0.00058 0.00056 2.09285 A4 2.10479 0.00052 0.00000 0.00072 0.00071 2.10550 A5 2.09087 -0.00039 0.00002 -0.00077 -0.00075 2.09012 A6 2.08753 -0.00013 -0.00002 0.00005 0.00004 2.08756 A7 2.08583 -0.00045 0.00001 -0.00066 -0.00065 2.08517 A8 2.07085 -0.00051 -0.00004 -0.00073 -0.00078 2.07007 A9 2.12634 0.00096 0.00003 0.00146 0.00149 2.12783 A10 2.08287 0.00001 -0.00001 0.00031 0.00030 2.08317 A11 2.15962 0.00149 0.00001 0.00276 0.00276 2.16239 A12 2.04059 -0.00149 0.00000 -0.00307 -0.00306 2.03753 A13 2.10884 -0.00001 0.00001 -0.00006 -0.00005 2.10879 A14 2.08770 0.00011 -0.00002 0.00029 0.00027 2.08797 A15 2.08663 -0.00010 0.00001 -0.00023 -0.00022 2.08642 A16 2.09140 -0.00018 0.00000 -0.00036 -0.00036 2.09104 A17 2.09339 0.00027 -0.00002 0.00067 0.00065 2.09404 A18 2.09837 -0.00008 0.00002 -0.00030 -0.00028 2.09809 A19 1.91806 0.00036 -0.00005 0.00053 0.00048 1.91855 A20 1.95389 -0.00049 0.00001 -0.00204 -0.00204 1.95185 A21 1.85548 -0.00004 0.00001 -0.00030 -0.00030 1.85518 A22 1.93414 0.00014 0.00000 -0.00234 -0.00234 1.93180 A23 2.02712 0.00026 -0.00002 -0.00171 -0.00174 2.02538 A24 1.93758 -0.00033 -0.00001 0.00394 0.00393 1.94152 A25 1.86589 -0.00045 0.00006 -0.00170 -0.00164 1.86425 A26 1.90755 0.00002 -0.00001 0.00087 0.00085 1.90840 A27 1.78331 0.00036 -0.00003 0.00121 0.00118 1.78449 A28 1.94419 -0.00123 0.00000 -0.00415 -0.00415 1.94004 A29 2.08797 0.00046 -0.00011 -0.00103 -0.00113 2.08684 D1 0.00310 -0.00006 0.00004 -0.00201 -0.00197 0.00114 D2 -3.13925 -0.00006 0.00005 -0.00297 -0.00292 3.14102 D3 -3.13482 -0.00010 0.00003 -0.00252 -0.00249 -3.13731 D4 0.00602 -0.00011 0.00005 -0.00348 -0.00344 0.00258 D5 -0.00173 -0.00005 -0.00001 -0.00098 -0.00099 -0.00272 D6 -3.13554 -0.00011 0.00000 -0.00241 -0.00241 -3.13795 D7 3.13620 0.00000 -0.00001 -0.00046 -0.00048 3.13573 D8 0.00239 -0.00007 0.00001 -0.00190 -0.00190 0.00050 D9 -0.00402 0.00017 -0.00002 0.00414 0.00412 0.00009 D10 -3.12604 0.00009 0.00007 0.00035 0.00042 -3.12561 D11 3.13833 0.00017 -0.00004 0.00510 0.00506 -3.13980 D12 0.01631 0.00009 0.00006 0.00131 0.00137 0.01768 D13 0.00355 -0.00017 -0.00002 -0.00327 -0.00329 0.00026 D14 3.12935 -0.00009 -0.00007 -0.00326 -0.00332 3.12603 D15 3.12492 -0.00010 -0.00012 0.00061 0.00050 3.12542 D16 -0.03246 -0.00002 -0.00016 0.00063 0.00047 -0.03199 D17 1.60820 -0.00004 -0.00024 -0.00633 -0.00658 1.60162 D18 -0.44949 0.00008 -0.00023 -0.00503 -0.00525 -0.45474 D19 -1.51334 -0.00011 -0.00015 -0.01019 -0.01034 -1.52368 D20 2.71215 0.00001 -0.00013 -0.00888 -0.00901 2.70314 D21 -0.00224 0.00006 0.00004 0.00032 0.00037 -0.00187 D22 3.13439 0.00010 0.00002 0.00081 0.00083 3.13522 D23 -3.12910 -0.00004 0.00009 0.00026 0.00035 -3.12876 D24 0.00752 0.00000 0.00007 0.00074 0.00081 0.00833 D25 -2.12202 -0.00026 0.00048 0.01416 0.01464 -2.10738 D26 0.01122 -0.00055 0.00056 0.00865 0.00921 0.02043 D27 2.03793 -0.00015 0.00050 0.01197 0.01247 2.05041 D28 1.00414 -0.00017 0.00044 0.01420 0.01463 1.01877 D29 3.13738 -0.00046 0.00051 0.00869 0.00920 -3.13661 D30 -1.11910 -0.00006 0.00046 0.01201 0.01247 -1.10663 D31 0.00131 0.00005 -0.00003 0.00182 0.00179 0.00310 D32 3.13510 0.00011 -0.00004 0.00326 0.00322 3.13832 D33 -3.13532 0.00001 -0.00001 0.00134 0.00133 -3.13399 D34 -0.00153 0.00007 -0.00002 0.00278 0.00276 0.00123 D35 -0.62931 -0.00103 -0.00061 -0.00935 -0.00996 -0.63927 D36 1.53952 -0.00102 -0.00057 -0.01500 -0.01556 1.52395 D37 -2.74066 -0.00101 -0.00057 -0.01415 -0.01472 -2.75538 D38 -0.92362 -0.00192 0.00035 -0.00241 -0.00205 -0.92567 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.030428 0.001800 NO RMS Displacement 0.008284 0.001200 NO Predicted change in Energy=-2.875083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737497 -1.082593 0.003366 2 6 0 1.503325 -1.425906 0.550390 3 6 0 0.455044 -0.486338 0.602918 4 6 0 0.661130 0.808319 0.097284 5 6 0 1.911516 1.142700 -0.452904 6 6 0 2.943668 0.208513 -0.499450 7 1 0 -0.840648 -0.644241 2.297077 8 1 0 3.541350 -1.815785 -0.037145 9 1 0 1.345572 -2.430068 0.939947 10 6 0 -0.838381 -0.895139 1.215808 11 6 0 -0.392523 1.881775 0.085276 12 1 0 2.074400 2.143947 -0.851885 13 1 0 3.906451 0.477096 -0.930250 14 1 0 -0.591917 2.224332 -0.952599 15 8 0 -2.274095 -0.401558 -0.974510 16 16 0 -2.253174 -0.032533 0.439908 17 8 0 -1.653049 1.528689 0.652665 18 1 0 -0.088657 2.751792 0.708503 19 1 0 -0.997144 -1.985872 1.150550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392940 0.000000 3 C 2.434045 1.408701 0.000000 4 C 2.809923 2.430300 1.405090 0.000000 5 C 2.417096 2.787643 2.426898 1.406407 0.000000 6 C 1.400816 2.418279 2.809143 2.434304 1.392914 7 H 4.272749 3.025909 2.138673 3.033869 4.281350 8 H 1.088757 2.156560 3.420877 3.898675 3.403212 9 H 2.151820 1.088569 2.164420 3.415508 3.876209 10 C 3.780485 2.491602 1.488523 2.530099 3.807798 11 C 4.311753 3.840745 2.567934 1.504206 2.478803 12 H 3.403192 3.877673 3.414260 2.163829 1.090052 13 H 2.161185 3.404222 3.897566 3.420182 2.156538 14 H 4.789010 4.469144 3.295982 2.162747 2.772508 15 O 5.151321 4.200418 3.153358 3.350835 4.491787 16 S 5.118593 4.008113 2.750810 3.052473 4.418475 17 O 5.149493 4.324672 2.916654 2.486525 3.751985 18 H 4.815274 4.473540 3.285155 2.170911 2.817575 19 H 4.009924 2.631748 2.158090 3.415663 4.562820 6 7 8 9 10 6 C 0.000000 7 H 4.782133 0.000000 8 H 2.160726 5.101276 0.000000 9 H 3.404098 3.132177 2.480624 0.000000 10 C 4.296982 1.109999 4.647530 2.683609 0.000000 11 C 3.777814 3.387275 5.400213 4.726883 3.031195 12 H 2.150754 5.117368 4.300608 4.966233 4.689957 13 H 1.088429 5.848759 2.487617 4.302016 5.385354 14 H 4.095025 4.341771 5.851880 5.385075 3.807077 15 O 5.274744 3.580077 6.057896 4.569681 2.665031 16 S 5.286554 2.412156 6.081454 4.353066 1.829685 17 O 4.919354 2.843539 6.216361 4.974537 2.618351 18 H 4.137923 3.823885 5.881811 5.381658 3.757599 19 H 4.802898 1.771719 4.694410 2.393738 1.104157 11 12 13 14 15 11 C 0.000000 12 H 2.651927 0.000000 13 H 4.635256 2.478094 0.000000 14 H 1.110985 2.669428 4.825832 0.000000 15 O 3.142780 5.040243 6.242848 3.118574 0.000000 16 S 2.693020 5.013351 6.330721 3.129263 1.461914 17 O 1.426718 4.066459 5.875331 2.046165 2.599856 18 H 1.112509 2.735525 4.880640 1.814041 4.189545 19 H 4.056978 5.522639 5.868662 4.723692 2.942199 16 17 18 19 16 S 0.000000 17 O 1.686070 0.000000 18 H 3.536911 1.986560 0.000000 19 H 2.428612 3.609743 4.844194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917221 -0.871583 -0.144640 2 6 0 1.687163 -1.438883 0.180023 3 6 0 0.541141 -0.632867 0.326352 4 6 0 0.644810 0.756204 0.141934 5 6 0 1.892172 1.317005 -0.186044 6 6 0 3.021130 0.513407 -0.327095 7 1 0 -0.865568 -1.288623 1.797772 8 1 0 3.797442 -1.501922 -0.259862 9 1 0 1.609045 -2.515488 0.320739 10 6 0 -0.745871 -1.283980 0.694256 11 6 0 -0.515904 1.706315 0.254492 12 1 0 1.976476 2.393397 -0.335997 13 1 0 3.980958 0.957631 -0.584142 14 1 0 -0.664849 2.258463 -0.697997 15 8 0 -2.040189 -0.430865 -1.473537 16 16 0 -2.177599 -0.395252 -0.018531 17 8 0 -1.772681 1.122545 0.593975 18 1 0 -0.362460 2.433837 1.082045 19 1 0 -0.777671 -2.340422 0.374754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0837157 0.7537070 0.6313980 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6271944611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001564 -0.000607 -0.000048 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778621425916E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239702 0.000416981 -0.000204267 2 6 -0.000442360 0.000503155 -0.000018032 3 6 0.000247023 -0.000267056 0.000309470 4 6 0.000242932 -0.000773871 0.000459167 5 6 -0.000248302 0.000588473 -0.000339948 6 6 0.000307014 -0.000680567 -0.000038662 7 1 -0.000267742 -0.000134043 -0.000545888 8 1 -0.000073228 -0.000095113 0.000104900 9 1 0.000036764 -0.000096460 -0.000125490 10 6 -0.000997239 0.001596233 0.000077398 11 6 0.000494230 0.000901436 -0.000029766 12 1 0.000062627 -0.000073959 0.000026142 13 1 -0.000052389 0.000135499 0.000100989 14 1 -0.000007933 -0.000029448 -0.000393933 15 8 -0.000230601 0.000335308 -0.000119984 16 16 0.001706362 -0.000291955 0.001035421 17 8 -0.000829549 -0.001232057 0.000087820 18 1 -0.000021779 -0.000076820 -0.000210983 19 1 -0.000165531 -0.000725735 -0.000174354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706362 RMS 0.000517125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005472023 RMS 0.001052692 Search for a local minimum. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 33 32 34 35 DE= -3.65D-05 DEPred=-2.88D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 8.5202D-01 1.3259D-01 Trust test= 1.27D+00 RLast= 4.42D-02 DXMaxT set to 5.07D-01 ITU= 1 0 -1 0 1 1 0 1 1 1 0 -1 1 1 1 0 -1 1 1 1 ITU= 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01587 0.01750 0.01797 0.01961 Eigenvalues --- 0.01994 0.02090 0.02108 0.02136 0.02175 Eigenvalues --- 0.02724 0.04610 0.05742 0.06391 0.10528 Eigenvalues --- 0.11620 0.13265 0.15121 0.15670 0.15999 Eigenvalues --- 0.16006 0.16028 0.16575 0.18585 0.22000 Eigenvalues --- 0.22639 0.23708 0.24948 0.25626 0.27701 Eigenvalues --- 0.33618 0.34145 0.34799 0.34850 0.34878 Eigenvalues --- 0.34951 0.35065 0.35397 0.36125 0.38016 Eigenvalues --- 0.39527 0.40615 0.40790 0.41521 0.45996 Eigenvalues --- 0.47287 0.48934 0.74494 1.01425 1.15662 Eigenvalues --- 12.13210 RFO step: Lambda=-3.04320691D-05 EMin= 1.15912120D-03 Quartic linear search produced a step of 0.35360. Iteration 1 RMS(Cart)= 0.01091421 RMS(Int)= 0.00005577 Iteration 2 RMS(Cart)= 0.00008435 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00049 -0.00005 -0.00051 -0.00057 2.63171 R2 2.64716 0.00012 -0.00009 0.00028 0.00020 2.64736 R3 2.05745 0.00001 0.00000 0.00004 0.00004 2.05749 R4 2.66206 -0.00055 -0.00008 0.00025 0.00017 2.66223 R5 2.05710 0.00004 0.00003 0.00009 0.00012 2.05722 R6 2.65523 -0.00123 -0.00016 -0.00051 -0.00068 2.65456 R7 2.81290 0.00078 0.00030 0.00060 0.00090 2.81380 R8 2.65772 -0.00007 0.00034 0.00089 0.00123 2.65895 R9 2.84254 -0.00106 0.00025 0.00026 0.00051 2.84304 R10 2.63223 0.00045 0.00005 -0.00039 -0.00034 2.63189 R11 2.05990 -0.00007 -0.00003 -0.00012 -0.00016 2.05974 R12 2.05683 -0.00005 -0.00005 -0.00010 -0.00015 2.05668 R13 2.09759 -0.00056 -0.00018 -0.00039 -0.00058 2.09702 R14 2.08655 0.00075 0.00078 0.00154 0.00232 2.08887 R15 2.09946 0.00036 0.00018 0.00053 0.00072 2.10017 R16 2.69611 0.00012 0.00078 0.00103 0.00181 2.69792 R17 2.10234 -0.00018 -0.00007 -0.00081 -0.00088 2.10146 R18 2.76262 0.00003 -0.00001 -0.00030 -0.00031 2.76231 R19 3.18621 -0.00068 0.00062 -0.00053 0.00009 3.18630 A1 2.09270 0.00022 0.00002 0.00021 0.00023 2.09293 A2 2.09764 -0.00027 -0.00022 -0.00011 -0.00033 2.09731 A3 2.09285 0.00005 0.00020 -0.00010 0.00010 2.09295 A4 2.10550 -0.00021 0.00025 0.00064 0.00089 2.10639 A5 2.09012 0.00001 -0.00027 -0.00017 -0.00044 2.08968 A6 2.08756 0.00020 0.00001 -0.00047 -0.00045 2.08711 A7 2.08517 -0.00020 -0.00023 -0.00106 -0.00129 2.08388 A8 2.07007 0.00199 -0.00027 -0.00052 -0.00079 2.06928 A9 2.12783 -0.00178 0.00053 0.00158 0.00210 2.12993 A10 2.08317 0.00120 0.00011 0.00084 0.00094 2.08411 A11 2.16239 -0.00388 0.00098 0.00064 0.00162 2.16401 A12 2.03753 0.00268 -0.00108 -0.00150 -0.00259 2.03494 A13 2.10879 -0.00088 -0.00002 -0.00029 -0.00031 2.10848 A14 2.08797 0.00051 0.00009 -0.00010 0.00000 2.08797 A15 2.08642 0.00037 -0.00008 0.00039 0.00031 2.08673 A16 2.09104 -0.00013 -0.00013 -0.00034 -0.00047 2.09057 A17 2.09404 0.00019 0.00023 0.00007 0.00030 2.09434 A18 2.09809 -0.00006 -0.00010 0.00028 0.00018 2.09827 A19 1.91855 0.00051 0.00017 0.00032 0.00049 1.91904 A20 1.95185 -0.00004 -0.00072 -0.00160 -0.00232 1.94953 A21 1.85518 -0.00004 -0.00011 -0.00053 -0.00063 1.85455 A22 1.93180 0.00072 -0.00083 -0.00026 -0.00109 1.93071 A23 2.02538 -0.00547 -0.00061 -0.00272 -0.00334 2.02205 A24 1.94152 0.00168 0.00139 0.00177 0.00316 1.94468 A25 1.86425 0.00242 -0.00058 0.00080 0.00021 1.86446 A26 1.90840 -0.00032 0.00030 0.00035 0.00065 1.90905 A27 1.78449 0.00113 0.00042 0.00017 0.00060 1.78509 A28 1.94004 -0.00067 -0.00147 -0.00229 -0.00376 1.93628 A29 2.08684 -0.00238 -0.00040 0.00216 0.00176 2.08860 D1 0.00114 -0.00015 -0.00070 -0.00138 -0.00207 -0.00094 D2 3.14102 -0.00028 -0.00103 -0.00161 -0.00264 3.13838 D3 -3.13731 -0.00003 -0.00088 -0.00121 -0.00209 -3.13940 D4 0.00258 -0.00016 -0.00121 -0.00145 -0.00267 -0.00008 D5 -0.00272 0.00009 -0.00035 -0.00017 -0.00052 -0.00325 D6 -3.13795 0.00005 -0.00085 -0.00148 -0.00233 -3.14029 D7 3.13573 -0.00004 -0.00017 -0.00034 -0.00050 3.13522 D8 0.00050 -0.00007 -0.00067 -0.00164 -0.00231 -0.00182 D9 0.00009 -0.00001 0.00146 0.00205 0.00351 0.00360 D10 -3.12561 -0.00046 0.00015 0.00185 0.00200 -3.12362 D11 -3.13980 0.00012 0.00179 0.00229 0.00407 -3.13572 D12 0.01768 -0.00033 0.00049 0.00208 0.00257 0.02025 D13 0.00026 0.00023 -0.00116 -0.00117 -0.00234 -0.00208 D14 3.12603 0.00002 -0.00117 -0.00300 -0.00418 3.12185 D15 3.12542 0.00073 0.00018 -0.00098 -0.00080 3.12462 D16 -0.03199 0.00052 0.00017 -0.00281 -0.00265 -0.03464 D17 1.60162 0.00035 -0.00233 -0.00601 -0.00833 1.59329 D18 -0.45474 0.00009 -0.00186 -0.00456 -0.00642 -0.46116 D19 -1.52368 -0.00013 -0.00365 -0.00619 -0.00985 -1.53352 D20 2.70314 -0.00039 -0.00319 -0.00475 -0.00793 2.69521 D21 -0.00187 -0.00029 0.00013 -0.00036 -0.00023 -0.00210 D22 3.13522 -0.00012 0.00029 0.00066 0.00096 3.13618 D23 -3.12876 -0.00004 0.00012 0.00132 0.00145 -3.12731 D24 0.00833 0.00013 0.00029 0.00235 0.00263 0.01096 D25 -2.10738 0.00128 0.00518 0.01439 0.01956 -2.08782 D26 0.02043 0.00102 0.00326 0.01322 0.01648 0.03691 D27 2.05041 0.00004 0.00441 0.01291 0.01732 2.06773 D28 1.01877 0.00107 0.00517 0.01262 0.01780 1.03656 D29 -3.13661 0.00080 0.00325 0.01145 0.01471 -3.12190 D30 -1.10663 -0.00018 0.00441 0.01115 0.01555 -1.09108 D31 0.00310 0.00013 0.00063 0.00104 0.00167 0.00478 D32 3.13832 0.00017 0.00114 0.00235 0.00349 -3.14138 D33 -3.13399 -0.00004 0.00047 0.00002 0.00049 -3.13349 D34 0.00123 0.00000 0.00098 0.00133 0.00230 0.00354 D35 -0.63927 0.00123 -0.00352 -0.01013 -0.01366 -0.65293 D36 1.52395 0.00030 -0.00550 -0.01172 -0.01722 1.50673 D37 -2.75538 0.00136 -0.00521 -0.01095 -0.01616 -2.77154 D38 -0.92567 -0.00089 -0.00073 -0.00055 -0.00127 -0.92695 Item Value Threshold Converged? Maximum Force 0.005472 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.041046 0.001800 NO RMS Displacement 0.010953 0.001200 NO Predicted change in Energy=-1.841140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.739697 -1.081198 0.006019 2 6 0 1.504206 -1.425799 0.548473 3 6 0 0.455218 -0.486916 0.601580 4 6 0 0.662153 0.807491 0.096649 5 6 0 1.914031 1.143696 -0.450690 6 6 0 2.947107 0.210670 -0.494616 7 1 0 -0.839366 -0.658392 2.295950 8 1 0 3.543890 -1.814149 -0.032626 9 1 0 1.345395 -2.431455 0.933905 10 6 0 -0.838629 -0.898869 1.212625 11 6 0 -0.391129 1.881603 0.078710 12 1 0 2.076940 2.145466 -0.848123 13 1 0 3.911736 0.481025 -0.919943 14 1 0 -0.599006 2.208607 -0.962917 15 8 0 -2.295816 -0.389991 -0.960502 16 16 0 -2.256909 -0.026713 0.454853 17 8 0 -1.647095 1.531760 0.660454 18 1 0 -0.085247 2.760605 0.687346 19 1 0 -0.996811 -1.990313 1.137804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392639 0.000000 3 C 2.434483 1.408793 0.000000 4 C 2.809190 2.429154 1.404730 0.000000 5 C 2.416705 2.787220 2.427818 1.407058 0.000000 6 C 1.400920 2.418270 2.810299 2.434503 1.392736 7 H 4.269923 3.022403 2.139215 3.039786 4.286345 8 H 1.088778 2.156108 3.421061 3.897964 3.402950 9 H 2.151335 1.088632 2.164275 3.414468 3.875842 10 C 3.780682 2.491512 1.489000 2.531682 3.809964 11 C 4.311096 3.840819 2.568965 1.504474 2.477607 12 H 3.402964 3.877169 3.414828 2.164346 1.089970 13 H 2.161393 3.404177 3.898648 3.420501 2.156422 14 H 4.786291 4.462814 3.290119 2.162481 2.777006 15 O 5.173811 4.217828 3.165073 3.361713 4.509425 16 S 5.126350 4.014000 2.754805 3.056981 4.425675 17 O 5.147793 4.323239 2.915174 2.484968 3.750580 18 H 4.817049 4.480137 3.293304 2.173058 2.811873 19 H 4.008605 2.630793 2.157806 3.415242 4.562711 6 7 8 9 10 6 C 0.000000 7 H 4.783294 0.000000 8 H 2.160897 5.096173 0.000000 9 H 3.403965 3.126036 2.479643 0.000000 10 C 4.298552 1.109695 4.647027 2.682623 0.000000 11 C 3.776843 3.401271 5.399570 4.727509 3.035959 12 H 2.150719 5.123637 4.300643 4.965781 4.692036 13 H 1.088349 5.849206 2.488064 4.301789 5.386828 14 H 4.097069 4.347145 5.849068 5.376690 3.800896 15 O 5.297744 3.577396 6.082052 4.584187 2.665489 16 S 5.295245 2.407922 6.089486 4.357622 1.829315 17 O 4.917942 2.850270 6.214644 4.973615 2.620395 18 H 4.134534 3.853030 5.883653 5.391197 3.772963 19 H 4.802459 1.772035 4.692431 2.392093 1.105383 11 12 13 14 15 11 C 0.000000 12 H 2.649530 0.000000 13 H 4.633959 2.478305 0.000000 14 H 1.111364 2.679151 4.830443 0.000000 15 O 3.141327 5.055904 6.268494 3.103528 0.000000 16 S 2.695234 5.019796 6.340350 3.123358 1.461750 17 O 1.427678 4.064588 5.873866 2.047424 2.596433 18 H 1.112045 2.722337 4.873986 1.814391 4.186678 19 H 4.059589 5.522365 5.868191 4.711922 2.941315 16 17 18 19 16 S 0.000000 17 O 1.686115 0.000000 18 H 3.541088 1.987498 0.000000 19 H 2.431049 3.613272 4.858506 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.920629 -0.872516 -0.144657 2 6 0 1.689261 -1.440264 0.172893 3 6 0 0.542738 -0.634941 0.319990 4 6 0 0.647930 0.754108 0.139032 5 6 0 1.896861 1.316288 -0.183359 6 6 0 3.026210 0.513122 -0.321961 7 1 0 -0.863065 -1.306051 1.786132 8 1 0 3.800869 -1.503145 -0.258336 9 1 0 1.610054 -2.517692 0.307042 10 6 0 -0.744795 -1.288917 0.682891 11 6 0 -0.511728 1.706493 0.246722 12 1 0 1.981563 2.393081 -0.329564 13 1 0 3.987628 0.958076 -0.571348 14 1 0 -0.665923 2.245559 -0.712842 15 8 0 -2.061096 -0.422209 -1.466761 16 16 0 -2.181523 -0.393514 -0.010263 17 8 0 -1.766104 1.122797 0.599008 18 1 0 -0.356560 2.444632 1.063862 19 1 0 -0.775240 -2.343167 0.351982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0888794 0.7516530 0.6293193 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5263159833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000984 -0.000796 0.000523 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778871911772E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369661 0.000387702 -0.000278175 2 6 -0.000528134 0.000253760 0.000132479 3 6 -0.000132346 -0.000202286 0.000114151 4 6 0.000530420 -0.000083562 0.000256774 5 6 -0.000485322 0.000334909 -0.000063440 6 6 0.000283537 -0.000601792 0.000087044 7 1 -0.000022832 -0.000174687 -0.000303815 8 1 -0.000054131 -0.000080716 0.000071025 9 1 0.000062206 -0.000083609 -0.000041273 10 6 -0.000812882 0.001284764 0.000033100 11 6 -0.000380667 -0.000048228 -0.000134692 12 1 0.000044308 -0.000071419 0.000005413 13 1 -0.000046890 0.000094345 0.000008044 14 1 0.000043528 -0.000010618 -0.000214584 15 8 -0.000258533 0.000116435 -0.000327123 16 16 0.002109294 -0.000081675 0.000765371 17 8 -0.000417636 -0.000754113 0.000246874 18 1 -0.000028129 -0.000161098 -0.000106832 19 1 -0.000275452 -0.000118112 -0.000250339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109294 RMS 0.000436715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005827779 RMS 0.001178729 Search for a local minimum. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 33 32 34 35 36 DE= -2.50D-05 DEPred=-1.84D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 8.5202D-01 1.6320D-01 Trust test= 1.36D+00 RLast= 5.44D-02 DXMaxT set to 5.07D-01 ITU= 1 1 0 -1 0 1 1 0 1 1 1 0 -1 1 1 1 0 -1 1 1 ITU= 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.01590 0.01743 0.01758 0.01941 Eigenvalues --- 0.02003 0.02090 0.02106 0.02121 0.02166 Eigenvalues --- 0.02459 0.05221 0.05770 0.06531 0.10520 Eigenvalues --- 0.11826 0.13160 0.15097 0.15982 0.15999 Eigenvalues --- 0.16005 0.16395 0.16938 0.19518 0.22001 Eigenvalues --- 0.22626 0.24496 0.24807 0.26202 0.27754 Eigenvalues --- 0.33781 0.34262 0.34798 0.34876 0.34935 Eigenvalues --- 0.35013 0.35073 0.35595 0.35986 0.38163 Eigenvalues --- 0.39614 0.39790 0.40878 0.41712 0.47292 Eigenvalues --- 0.48829 0.49574 0.76769 1.02760 1.15646 Eigenvalues --- 8.75079 RFO step: Lambda=-4.60413618D-05 EMin= 1.04683297D-03 Quartic linear search produced a step of 0.59873. Iteration 1 RMS(Cart)= 0.02478229 RMS(Int)= 0.00035239 Iteration 2 RMS(Cart)= 0.00054838 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63171 0.00064 -0.00034 -0.00104 -0.00138 2.63033 R2 2.64736 0.00021 0.00012 0.00093 0.00105 2.64841 R3 2.05749 0.00001 0.00002 0.00006 0.00008 2.05758 R4 2.66223 -0.00043 0.00010 0.00114 0.00125 2.66348 R5 2.05722 0.00005 0.00007 0.00015 0.00022 2.05744 R6 2.65456 -0.00136 -0.00041 -0.00173 -0.00213 2.65242 R7 2.81380 0.00048 0.00054 0.00046 0.00100 2.81480 R8 2.65895 -0.00046 0.00074 0.00124 0.00198 2.66093 R9 2.84304 -0.00142 0.00030 0.00147 0.00177 2.84481 R10 2.63189 0.00052 -0.00020 -0.00080 -0.00100 2.63089 R11 2.05974 -0.00006 -0.00009 -0.00006 -0.00015 2.05959 R12 2.05668 -0.00002 -0.00009 -0.00007 -0.00016 2.05652 R13 2.09702 -0.00033 -0.00034 0.00013 -0.00022 2.09680 R14 2.08887 0.00017 0.00139 0.00106 0.00244 2.09131 R15 2.10017 0.00019 0.00043 0.00035 0.00078 2.10095 R16 2.69792 -0.00081 0.00109 -0.00129 -0.00020 2.69772 R17 2.10146 -0.00019 -0.00052 -0.00031 -0.00083 2.10063 R18 2.76231 0.00029 -0.00019 -0.00024 -0.00042 2.76188 R19 3.18630 -0.00075 0.00005 0.00220 0.00226 3.18855 A1 2.09293 0.00015 0.00014 -0.00009 0.00004 2.09297 A2 2.09731 -0.00020 -0.00020 0.00063 0.00044 2.09774 A3 2.09295 0.00004 0.00006 -0.00054 -0.00048 2.09247 A4 2.10639 -0.00042 0.00053 0.00045 0.00098 2.10737 A5 2.08968 0.00012 -0.00026 0.00027 0.00001 2.08969 A6 2.08711 0.00030 -0.00027 -0.00073 -0.00100 2.08611 A7 2.08388 -0.00001 -0.00077 -0.00045 -0.00123 2.08265 A8 2.06928 0.00211 -0.00047 -0.00235 -0.00282 2.06647 A9 2.12993 -0.00210 0.00126 0.00279 0.00405 2.13398 A10 2.08411 0.00121 0.00056 0.00031 0.00087 2.08498 A11 2.16401 -0.00459 0.00097 0.00117 0.00213 2.16614 A12 2.03494 0.00338 -0.00155 -0.00153 -0.00308 2.03186 A13 2.10848 -0.00088 -0.00019 0.00007 -0.00011 2.10837 A14 2.08797 0.00050 0.00000 -0.00076 -0.00076 2.08721 A15 2.08673 0.00038 0.00019 0.00069 0.00088 2.08761 A16 2.09057 -0.00006 -0.00028 -0.00030 -0.00059 2.08998 A17 2.09434 0.00013 0.00018 -0.00054 -0.00036 2.09398 A18 2.09827 -0.00007 0.00011 0.00084 0.00095 2.09922 A19 1.91904 0.00013 0.00029 -0.00129 -0.00100 1.91803 A20 1.94953 0.00024 -0.00139 -0.00068 -0.00208 1.94745 A21 1.85455 0.00000 -0.00038 0.00009 -0.00029 1.85426 A22 1.93071 0.00088 -0.00065 -0.00267 -0.00332 1.92739 A23 2.02205 -0.00583 -0.00200 -0.00276 -0.00476 2.01728 A24 1.94468 0.00168 0.00189 0.00257 0.00446 1.94914 A25 1.86446 0.00238 0.00013 0.00335 0.00346 1.86792 A26 1.90905 -0.00032 0.00039 -0.00123 -0.00084 1.90822 A27 1.78509 0.00138 0.00036 0.00105 0.00141 1.78650 A28 1.93628 -0.00024 -0.00225 -0.00461 -0.00686 1.92942 A29 2.08860 -0.00388 0.00105 -0.00827 -0.00722 2.08138 D1 -0.00094 -0.00009 -0.00124 -0.00035 -0.00159 -0.00253 D2 3.13838 -0.00015 -0.00158 -0.00093 -0.00251 3.13587 D3 -3.13940 -0.00001 -0.00125 -0.00058 -0.00184 -3.14124 D4 -0.00008 -0.00008 -0.00160 -0.00116 -0.00276 -0.00284 D5 -0.00325 0.00004 -0.00031 -0.00172 -0.00204 -0.00528 D6 -3.14029 0.00006 -0.00140 -0.00194 -0.00334 3.13956 D7 3.13522 -0.00004 -0.00030 -0.00149 -0.00179 3.13343 D8 -0.00182 -0.00001 -0.00138 -0.00171 -0.00309 -0.00491 D9 0.00360 0.00000 0.00210 0.00314 0.00524 0.00884 D10 -3.12362 -0.00027 0.00120 0.00330 0.00450 -3.11911 D11 -3.13572 0.00006 0.00244 0.00372 0.00616 -3.12956 D12 0.02025 -0.00021 0.00154 0.00388 0.00542 0.02567 D13 -0.00208 0.00014 -0.00140 -0.00384 -0.00523 -0.00731 D14 3.12185 -0.00010 -0.00250 -0.00767 -0.01018 3.11167 D15 3.12462 0.00046 -0.00048 -0.00405 -0.00453 3.12009 D16 -0.03464 0.00022 -0.00159 -0.00789 -0.00948 -0.04412 D17 1.59329 0.00006 -0.00499 -0.02594 -0.03092 1.56237 D18 -0.46116 -0.00017 -0.00384 -0.02480 -0.02864 -0.48981 D19 -1.53352 -0.00024 -0.00589 -0.02574 -0.03163 -1.56516 D20 2.69521 -0.00047 -0.00475 -0.02460 -0.02936 2.66585 D21 -0.00210 -0.00019 -0.00014 0.00181 0.00168 -0.00042 D22 3.13618 -0.00013 0.00057 0.00180 0.00237 3.13855 D23 -3.12731 0.00011 0.00087 0.00534 0.00620 -3.12110 D24 0.01096 0.00017 0.00158 0.00533 0.00690 0.01787 D25 -2.08782 0.00119 0.01171 0.03424 0.04595 -2.04187 D26 0.03691 0.00075 0.00987 0.03453 0.04440 0.08131 D27 2.06773 -0.00017 0.01037 0.03590 0.04627 2.11400 D28 1.03656 0.00094 0.01065 0.03052 0.04117 1.07774 D29 -3.12190 0.00050 0.00881 0.03081 0.03962 -3.08227 D30 -1.09108 -0.00042 0.00931 0.03218 0.04149 -1.04958 D31 0.00478 0.00010 0.00100 0.00099 0.00199 0.00677 D32 -3.14138 0.00008 0.00209 0.00120 0.00329 -3.13808 D33 -3.13349 0.00004 0.00029 0.00100 0.00130 -3.13220 D34 0.00354 0.00001 0.00138 0.00122 0.00260 0.00613 D35 -0.65293 0.00116 -0.00818 -0.03399 -0.04217 -0.69510 D36 1.50673 0.00018 -0.01031 -0.03675 -0.04706 1.45967 D37 -2.77154 0.00133 -0.00967 -0.03639 -0.04606 -2.81760 D38 -0.92695 -0.00079 -0.00076 0.00539 0.00463 -0.92232 Item Value Threshold Converged? Maximum Force 0.005828 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.099784 0.001800 NO RMS Displacement 0.024978 0.001200 NO Predicted change in Energy=-2.824966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743836 -1.078862 0.012156 2 6 0 1.506395 -1.425841 0.546716 3 6 0 0.455742 -0.487813 0.599539 4 6 0 0.663153 0.805839 0.096008 5 6 0 1.918320 1.145748 -0.444151 6 6 0 2.953094 0.215198 -0.483579 7 1 0 -0.826598 -0.697067 2.298524 8 1 0 3.549142 -1.810758 -0.024500 9 1 0 1.345517 -2.433602 0.926078 10 6 0 -0.837483 -0.906122 1.208870 11 6 0 -0.392436 1.878676 0.064198 12 1 0 2.080776 2.148791 -0.838321 13 1 0 3.920801 0.488064 -0.899997 14 1 0 -0.620447 2.167813 -0.984827 15 8 0 -2.333661 -0.355886 -0.936584 16 16 0 -2.259880 -0.012675 0.482155 17 8 0 -1.633409 1.540992 0.683808 18 1 0 -0.079220 2.779937 0.634543 19 1 0 -1.003277 -1.995301 1.104315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391908 0.000000 3 C 2.435104 1.409453 0.000000 4 C 2.808625 2.427878 1.403602 0.000000 5 C 2.416317 2.786498 2.428362 1.408103 0.000000 6 C 1.401476 2.418151 2.811429 2.434874 1.392205 7 H 4.256906 3.007125 2.138863 3.054368 4.295674 8 H 1.088822 2.155752 3.421803 3.897441 3.402443 9 H 2.150784 1.088751 2.164352 3.413007 3.875226 10 C 3.779922 2.490446 1.489530 2.534005 3.812755 11 C 4.311143 3.841643 2.570266 1.505410 2.476933 12 H 3.403043 3.876368 3.414653 2.164750 1.089888 13 H 2.161603 3.403728 3.899689 3.421298 2.156450 14 H 4.780510 4.447857 3.274255 2.161204 2.789674 15 O 5.215724 4.253353 3.187138 3.375907 4.536159 16 S 5.137590 4.023187 2.759373 3.059934 4.433660 17 O 5.145390 4.321952 2.913367 2.481966 3.747438 18 H 4.821550 4.495604 3.311435 2.176740 2.797198 19 H 4.009181 2.633184 2.157790 3.411753 4.560665 6 7 8 9 10 6 C 0.000000 7 H 4.781046 0.000000 8 H 2.161140 5.077781 0.000000 9 H 3.404053 3.101169 2.479415 0.000000 10 C 4.300026 1.109580 4.645649 2.679301 0.000000 11 C 3.776214 3.437319 5.399615 4.728537 3.043591 12 H 2.150712 5.137268 4.300748 4.965081 4.694648 13 H 1.088263 5.845757 2.487812 4.301485 5.388167 14 H 4.102944 4.362388 5.842665 5.356266 3.782657 15 O 5.336772 3.585187 6.128289 4.617657 2.672879 16 S 5.306568 2.412858 6.102012 4.365414 1.830185 17 O 4.914930 2.875267 6.212469 4.972936 2.626320 18 H 4.125895 3.926444 5.888449 5.412564 3.806816 19 H 4.802144 1.772784 4.693911 2.395978 1.106675 11 12 13 14 15 11 C 0.000000 12 H 2.646560 0.000000 13 H 4.633303 2.479418 0.000000 14 H 1.111775 2.705259 4.842694 0.000000 15 O 3.124610 5.076447 6.311251 3.050654 0.000000 16 S 2.690584 5.025623 6.353102 3.097468 1.461526 17 O 1.427572 4.059737 5.870805 2.050205 2.591172 18 H 1.111606 2.689471 4.858772 1.813830 4.169452 19 H 4.057422 5.518941 5.867786 4.673606 2.936473 16 17 18 19 16 S 0.000000 17 O 1.687309 0.000000 18 H 3.546432 1.988194 0.000000 19 H 2.428362 3.616527 4.886458 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928158 -0.869871 -0.146107 2 6 0 1.695989 -1.441580 0.157728 3 6 0 0.546550 -0.639524 0.306236 4 6 0 0.650599 0.749581 0.134020 5 6 0 1.901587 1.317343 -0.174898 6 6 0 3.033323 0.517953 -0.310482 7 1 0 -0.845144 -1.356827 1.763424 8 1 0 3.810296 -1.498035 -0.259147 9 1 0 1.616726 -2.520595 0.279482 10 6 0 -0.739288 -1.302858 0.660225 11 6 0 -0.511530 1.701631 0.230553 12 1 0 1.984205 2.395427 -0.311880 13 1 0 3.996599 0.966131 -0.546177 14 1 0 -0.679732 2.208843 -0.744377 15 8 0 -2.098316 -0.396629 -1.455449 16 16 0 -2.185054 -0.392887 0.003496 17 8 0 -1.755515 1.118525 0.618429 18 1 0 -0.350869 2.466902 1.020626 19 1 0 -0.772896 -2.346857 0.294621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0992355 0.7483917 0.6262238 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3875060487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003271 -0.001510 0.000217 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779111388013E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637082 0.000532735 -0.000430352 2 6 -0.000771963 0.000060140 0.000333207 3 6 -0.000323609 -0.000653585 0.000088917 4 6 0.000834806 0.001115449 -0.000040140 5 6 -0.000849151 0.000142530 0.000193477 6 6 0.000263177 -0.000717103 0.000236004 7 1 -0.000342689 0.000091024 -0.000542254 8 1 -0.000068669 -0.000075960 0.000059367 9 1 0.000122401 -0.000037034 0.000064341 10 6 -0.000974542 0.000958146 -0.001194670 11 6 -0.000449243 -0.000712253 -0.000382881 12 1 0.000072553 -0.000072414 -0.000021571 13 1 -0.000055894 0.000098673 -0.000085226 14 1 0.000024016 0.000050136 -0.000111597 15 8 0.000308612 -0.000368933 -0.000432173 16 16 0.001768344 0.000325794 0.001863155 17 8 -0.000082528 -0.000692202 0.000389967 18 1 -0.000030841 -0.000332372 0.000072457 19 1 -0.000081860 0.000287229 -0.000060029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863155 RMS 0.000563632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006433179 RMS 0.001536964 Search for a local minimum. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 33 32 34 35 36 37 DE= -2.39D-05 DEPred=-2.82D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.5202D-01 4.4252D-01 Trust test= 8.48D-01 RLast= 1.48D-01 DXMaxT set to 5.07D-01 ITU= 1 1 1 0 -1 0 1 1 0 1 1 1 0 -1 1 1 1 0 -1 1 ITU= 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.01532 0.01756 0.01847 0.01949 Eigenvalues --- 0.02008 0.02093 0.02108 0.02119 0.02163 Eigenvalues --- 0.02457 0.05304 0.05778 0.06664 0.10575 Eigenvalues --- 0.11870 0.13039 0.15008 0.15964 0.16000 Eigenvalues --- 0.16004 0.16369 0.17222 0.19259 0.22003 Eigenvalues --- 0.22620 0.24345 0.25379 0.26470 0.27883 Eigenvalues --- 0.33169 0.34331 0.34800 0.34878 0.34927 Eigenvalues --- 0.34996 0.35070 0.35774 0.37324 0.38438 Eigenvalues --- 0.39448 0.40161 0.41462 0.42725 0.47296 Eigenvalues --- 0.49041 0.49864 0.91606 1.04947 1.16096 Eigenvalues --- 7.61156 RFO step: Lambda=-4.45111566D-05 EMin= 1.11499783D-03 Quartic linear search produced a step of -0.12455. Iteration 1 RMS(Cart)= 0.01161115 RMS(Int)= 0.00006321 Iteration 2 RMS(Cart)= 0.00010329 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63033 0.00095 0.00017 -0.00017 0.00000 2.63033 R2 2.64841 0.00028 -0.00013 0.00008 -0.00005 2.64835 R3 2.05758 0.00000 -0.00001 0.00004 0.00003 2.05761 R4 2.66348 -0.00047 -0.00016 0.00028 0.00012 2.66361 R5 2.05744 0.00004 -0.00003 0.00020 0.00017 2.05762 R6 2.65242 -0.00169 0.00027 -0.00022 0.00005 2.65247 R7 2.81480 0.00010 -0.00012 0.00033 0.00020 2.81500 R8 2.66093 -0.00095 -0.00025 0.00036 0.00012 2.66105 R9 2.84481 -0.00234 -0.00022 0.00012 -0.00010 2.84472 R10 2.63089 0.00066 0.00012 -0.00009 0.00003 2.63092 R11 2.05959 -0.00005 0.00002 -0.00024 -0.00022 2.05937 R12 2.05652 0.00001 0.00002 -0.00012 -0.00010 2.05642 R13 2.09680 -0.00052 0.00003 -0.00065 -0.00062 2.09618 R14 2.09131 -0.00026 -0.00030 0.00176 0.00145 2.09276 R15 2.10095 0.00011 -0.00010 0.00058 0.00049 2.10144 R16 2.69772 -0.00077 0.00003 0.00085 0.00088 2.69859 R17 2.10063 -0.00024 0.00010 -0.00104 -0.00094 2.09969 R18 2.76188 0.00049 0.00005 0.00022 0.00027 2.76216 R19 3.18855 -0.00090 -0.00028 -0.00158 -0.00186 3.18669 A1 2.09297 0.00013 -0.00001 0.00017 0.00017 2.09314 A2 2.09774 -0.00019 -0.00005 -0.00037 -0.00043 2.09732 A3 2.09247 0.00006 0.00006 0.00020 0.00026 2.09273 A4 2.10737 -0.00076 -0.00012 0.00061 0.00048 2.10786 A5 2.08969 0.00027 0.00000 -0.00044 -0.00044 2.08925 A6 2.08611 0.00049 0.00012 -0.00017 -0.00004 2.08607 A7 2.08265 0.00024 0.00015 -0.00122 -0.00107 2.08158 A8 2.06647 0.00297 0.00035 -0.00113 -0.00078 2.06568 A9 2.13398 -0.00320 -0.00050 0.00235 0.00184 2.13582 A10 2.08498 0.00142 -0.00011 0.00108 0.00098 2.08595 A11 2.16614 -0.00619 -0.00027 -0.00091 -0.00118 2.16496 A12 2.03186 0.00477 0.00038 -0.00024 0.00014 2.03200 A13 2.10837 -0.00106 0.00001 -0.00040 -0.00038 2.10798 A14 2.08721 0.00062 0.00009 0.00005 0.00015 2.08736 A15 2.08761 0.00043 -0.00011 0.00035 0.00024 2.08784 A16 2.08998 0.00003 0.00007 -0.00025 -0.00017 2.08981 A17 2.09398 0.00011 0.00004 0.00028 0.00032 2.09430 A18 2.09922 -0.00015 -0.00012 -0.00003 -0.00015 2.09907 A19 1.91803 0.00051 0.00012 -0.00032 -0.00020 1.91784 A20 1.94745 0.00015 0.00026 -0.00309 -0.00283 1.94463 A21 1.85426 0.00001 0.00004 -0.00093 -0.00090 1.85336 A22 1.92739 0.00050 0.00041 -0.00096 -0.00055 1.92684 A23 2.01728 -0.00643 0.00059 -0.00399 -0.00340 2.01388 A24 1.94914 0.00235 -0.00056 0.00206 0.00150 1.95064 A25 1.86792 0.00335 -0.00043 0.00208 0.00165 1.86957 A26 1.90822 -0.00029 0.00010 0.00088 0.00099 1.90920 A27 1.78650 0.00072 -0.00018 0.00021 0.00003 1.78653 A28 1.92942 0.00031 0.00085 -0.00288 -0.00202 1.92740 A29 2.08138 -0.00281 0.00090 0.00040 0.00130 2.08269 D1 -0.00253 -0.00014 0.00020 -0.00042 -0.00022 -0.00275 D2 3.13587 -0.00037 0.00031 -0.00105 -0.00073 3.13513 D3 -3.14124 0.00008 0.00023 -0.00067 -0.00045 3.14150 D4 -0.00284 -0.00015 0.00034 -0.00130 -0.00096 -0.00380 D5 -0.00528 0.00020 0.00025 -0.00003 0.00022 -0.00506 D6 3.13956 0.00020 0.00042 -0.00095 -0.00053 3.13903 D7 3.13343 -0.00002 0.00022 0.00023 0.00045 3.13388 D8 -0.00491 -0.00003 0.00038 -0.00069 -0.00031 -0.00522 D9 0.00884 -0.00026 -0.00065 0.00023 -0.00042 0.00841 D10 -3.11911 -0.00088 -0.00056 0.00083 0.00027 -3.11884 D11 -3.12956 -0.00003 -0.00077 0.00085 0.00009 -3.12948 D12 0.02567 -0.00065 -0.00068 0.00146 0.00078 0.02645 D13 -0.00731 0.00059 0.00065 0.00039 0.00105 -0.00626 D14 3.11167 0.00030 0.00127 -0.00314 -0.00187 3.10980 D15 3.12009 0.00128 0.00056 -0.00027 0.00030 3.12039 D16 -0.04412 0.00100 0.00118 -0.00380 -0.00262 -0.04673 D17 1.56237 0.00063 0.00385 -0.01639 -0.01254 1.54983 D18 -0.48981 0.00021 0.00357 -0.01313 -0.00957 -0.49937 D19 -1.56516 -0.00004 0.00394 -0.01573 -0.01179 -1.57695 D20 2.66585 -0.00046 0.00366 -0.01248 -0.00882 2.65703 D21 -0.00042 -0.00053 -0.00021 -0.00084 -0.00105 -0.00147 D22 3.13855 -0.00031 -0.00030 -0.00019 -0.00049 3.13806 D23 -3.12110 -0.00013 -0.00077 0.00244 0.00167 -3.11944 D24 0.01787 0.00009 -0.00086 0.00308 0.00223 0.02009 D25 -2.04187 0.00193 -0.00572 0.02704 0.02132 -2.02055 D26 0.08131 0.00206 -0.00553 0.02612 0.02059 0.10190 D27 2.11400 0.00033 -0.00576 0.02518 0.01941 2.13341 D28 1.07774 0.00162 -0.00513 0.02363 0.01850 1.09624 D29 -3.08227 0.00175 -0.00494 0.02270 0.01777 -3.06450 D30 -1.04958 0.00002 -0.00517 0.02176 0.01659 -1.03299 D31 0.00677 0.00014 -0.00025 0.00066 0.00041 0.00718 D32 -3.13808 0.00014 -0.00041 0.00158 0.00117 -3.13691 D33 -3.13220 -0.00009 -0.00016 0.00001 -0.00015 -3.13235 D34 0.00613 -0.00009 -0.00032 0.00093 0.00061 0.00674 D35 -0.69510 0.00269 0.00525 -0.02350 -0.01824 -0.71334 D36 1.45967 0.00154 0.00586 -0.02586 -0.02000 1.43967 D37 -2.81760 0.00282 0.00574 -0.02399 -0.01825 -2.83585 D38 -0.92232 0.00105 -0.00058 0.00487 0.00429 -0.91803 Item Value Threshold Converged? Maximum Force 0.006433 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.040493 0.001800 NO RMS Displacement 0.011663 0.001200 NO Predicted change in Energy=-2.269673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746151 -1.077289 0.015810 2 6 0 1.507090 -1.424945 0.546160 3 6 0 0.455498 -0.487723 0.596297 4 6 0 0.665043 0.806221 0.094331 5 6 0 1.921489 1.147106 -0.442390 6 6 0 2.956720 0.216920 -0.478900 7 1 0 -0.826108 -0.711987 2.293545 8 1 0 3.551682 -1.809100 -0.017994 9 1 0 1.345608 -2.433287 0.923983 10 6 0 -0.838835 -0.908402 1.201895 11 6 0 -0.391985 1.877420 0.057871 12 1 0 2.084601 2.150333 -0.835497 13 1 0 3.925736 0.490610 -0.891584 14 1 0 -0.630541 2.150967 -0.993261 15 8 0 -2.353243 -0.345272 -0.919332 16 16 0 -2.262265 -0.006465 0.499617 17 8 0 -1.625211 1.542588 0.695306 18 1 0 -0.076432 2.786648 0.613115 19 1 0 -1.004632 -1.997211 1.085978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391909 0.000000 3 C 2.435497 1.409519 0.000000 4 C 2.807986 2.427199 1.403627 0.000000 5 C 2.416185 2.786468 2.429129 1.408165 0.000000 6 C 1.401448 2.418243 2.812238 2.434677 1.392222 7 H 4.252359 3.000912 2.138564 3.060233 4.300100 8 H 1.088838 2.155505 3.421951 3.896820 3.402469 9 H 2.150589 1.088844 2.164462 3.412609 3.875285 10 C 3.779874 2.490013 1.489636 2.535405 3.814207 11 C 4.310449 3.840641 2.569442 1.505359 2.477051 12 H 3.402928 3.876223 3.415165 2.164801 1.089772 13 H 2.161734 3.403867 3.900446 3.421075 2.156332 14 H 4.779321 4.441444 3.266322 2.160957 2.797151 15 O 5.235854 4.267966 3.194754 3.385779 4.552802 16 S 5.144411 4.027690 2.761737 3.064938 4.440935 17 O 5.141428 4.317384 2.908834 2.479651 3.745643 18 H 4.822215 4.499949 3.317339 2.177387 2.791752 19 H 4.007480 2.632041 2.156460 3.410338 4.559038 6 7 8 9 10 6 C 0.000000 7 H 4.781120 0.000000 8 H 2.161290 5.070692 0.000000 9 H 3.404022 3.091104 2.478648 0.000000 10 C 4.300890 1.109252 4.645000 2.678488 0.000000 11 C 3.776136 3.448438 5.398953 4.727745 3.044548 12 H 2.150776 5.143540 4.300901 4.965023 4.696094 13 H 1.088212 5.845623 2.488321 4.301456 5.388972 14 H 4.107742 4.363237 5.841598 5.347558 3.771184 15 O 5.357775 3.576199 6.150069 4.630240 2.666487 16 S 5.314621 2.403848 6.108960 4.368787 1.825607 17 O 4.912255 2.876810 6.208287 4.968465 2.623427 18 H 4.122621 3.953011 5.889177 5.419092 3.818548 19 H 4.800368 1.772538 4.691923 2.395837 1.107443 11 12 13 14 15 11 C 0.000000 12 H 2.646897 0.000000 13 H 4.633294 2.479436 0.000000 14 H 1.112032 2.719722 4.850441 0.000000 15 O 3.121189 5.092105 6.334433 3.033871 0.000000 16 S 2.691117 5.032847 6.361908 3.089614 1.461671 17 O 1.428035 4.058992 5.868380 2.052011 2.588649 18 H 1.111109 2.678328 4.853170 1.814268 4.164274 19 H 4.055256 5.517023 5.865879 4.655164 2.927272 16 17 18 19 16 S 0.000000 17 O 1.686326 0.000000 18 H 3.548552 1.988254 0.000000 19 H 2.426629 3.614957 4.895963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930916 -0.871833 -0.143638 2 6 0 1.696708 -1.442857 0.153131 3 6 0 0.547012 -0.640396 0.298052 4 6 0 0.654268 0.748961 0.129665 5 6 0 1.906996 1.316473 -0.172879 6 6 0 3.038522 0.516149 -0.304831 7 1 0 -0.844891 -1.372680 1.747129 8 1 0 3.812738 -1.501055 -0.253353 9 1 0 1.616084 -2.522225 0.271638 10 6 0 -0.740352 -1.304778 0.644904 11 6 0 -0.508159 1.701110 0.220645 12 1 0 1.991135 2.394663 -0.307156 13 1 0 4.003359 0.963973 -0.534499 14 1 0 -0.683017 2.194231 -0.760615 15 8 0 -2.117065 -0.389630 -1.447301 16 16 0 -2.188551 -0.390569 0.012620 17 8 0 -1.747364 1.117594 0.624581 18 1 0 -0.345423 2.476709 0.999444 19 1 0 -0.773199 -2.345211 0.266949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1069278 0.7467560 0.6245160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3667914654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000687 -0.000685 0.000629 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779388042271E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638641 0.000520669 -0.000410327 2 6 -0.000822278 -0.000051852 0.000352366 3 6 -0.000075588 -0.000484856 -0.000077806 4 6 0.000769108 0.001137961 -0.000198855 5 6 -0.000915872 -0.000009466 0.000346112 6 6 0.000252288 -0.000679698 0.000279441 7 1 0.000060060 -0.000045090 -0.000005308 8 1 -0.000055129 -0.000054812 0.000032186 9 1 0.000126870 -0.000000143 0.000075481 10 6 -0.000134262 0.000051997 -0.000302532 11 6 -0.000877664 -0.001199066 -0.000431413 12 1 0.000068755 -0.000037865 -0.000036351 13 1 -0.000035669 0.000069292 -0.000117559 14 1 0.000014722 0.000065863 0.000045039 15 8 -0.000031617 -0.000340092 -0.000749046 16 16 0.001134305 0.000630832 0.000711607 17 8 0.000076671 0.000202073 0.000447094 18 1 -0.000030320 -0.000223454 0.000149097 19 1 -0.000163022 0.000447706 -0.000109228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199066 RMS 0.000446976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402390 RMS 0.000557037 Search for a local minimum. Step number 38 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 33 32 34 35 36 37 38 DE= -2.77D-05 DEPred=-2.27D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 8.5202D-01 1.8526D-01 Trust test= 1.22D+00 RLast= 6.18D-02 DXMaxT set to 5.07D-01 ITU= 1 1 1 1 0 -1 0 1 1 0 1 1 1 0 -1 1 1 1 0 -1 ITU= 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.01530 0.01753 0.01860 0.01970 Eigenvalues --- 0.02007 0.02093 0.02110 0.02135 0.02240 Eigenvalues --- 0.02493 0.05749 0.05940 0.06715 0.10634 Eigenvalues --- 0.12008 0.13298 0.14987 0.15988 0.16000 Eigenvalues --- 0.16010 0.16387 0.17584 0.20629 0.22004 Eigenvalues --- 0.22634 0.24917 0.25734 0.27731 0.30668 Eigenvalues --- 0.32682 0.34396 0.34801 0.34879 0.34933 Eigenvalues --- 0.34990 0.35072 0.35981 0.37437 0.38269 Eigenvalues --- 0.39326 0.40253 0.41450 0.43201 0.47295 Eigenvalues --- 0.48902 0.55176 0.91467 1.10850 1.19485 Eigenvalues --- 5.72501 RFO step: Lambda=-4.14449018D-05 EMin= 5.72498130D-04 Quartic linear search produced a step of 0.32894. Iteration 1 RMS(Cart)= 0.03644746 RMS(Int)= 0.00069611 Iteration 2 RMS(Cart)= 0.00116949 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63033 0.00065 0.00000 -0.00052 -0.00052 2.62981 R2 2.64835 -0.00018 -0.00002 0.00035 0.00033 2.64869 R3 2.05761 0.00000 0.00001 -0.00001 0.00000 2.05760 R4 2.66361 -0.00031 0.00004 0.00100 0.00105 2.66465 R5 2.05762 0.00001 0.00006 0.00009 0.00015 2.05777 R6 2.65247 -0.00027 0.00002 -0.00058 -0.00056 2.65191 R7 2.81500 -0.00009 0.00007 0.00074 0.00081 2.81581 R8 2.66105 -0.00078 0.00004 0.00019 0.00023 2.66127 R9 2.84472 -0.00082 -0.00003 0.00068 0.00065 2.84536 R10 2.63092 0.00051 0.00001 -0.00054 -0.00053 2.63038 R11 2.05937 -0.00001 -0.00007 -0.00007 -0.00015 2.05922 R12 2.05642 0.00003 -0.00003 -0.00002 -0.00005 2.05637 R13 2.09618 -0.00001 -0.00020 0.00047 0.00027 2.09645 R14 2.09276 -0.00040 0.00048 0.00067 0.00115 2.09392 R15 2.10144 -0.00003 0.00016 0.00033 0.00049 2.10193 R16 2.69859 -0.00095 0.00029 -0.00171 -0.00142 2.69717 R17 2.09969 -0.00012 -0.00031 -0.00053 -0.00084 2.09886 R18 2.76216 0.00081 0.00009 0.00086 0.00095 2.76310 R19 3.18669 -0.00068 -0.00061 0.00189 0.00127 3.18797 A1 2.09314 -0.00003 0.00005 -0.00010 -0.00005 2.09309 A2 2.09732 -0.00007 -0.00014 0.00041 0.00027 2.09758 A3 2.09273 0.00010 0.00009 -0.00030 -0.00022 2.09251 A4 2.10786 -0.00033 0.00016 0.00053 0.00069 2.10855 A5 2.08925 0.00006 -0.00015 -0.00007 -0.00022 2.08903 A6 2.08607 0.00027 -0.00001 -0.00046 -0.00047 2.08560 A7 2.08158 0.00020 -0.00035 -0.00089 -0.00124 2.08035 A8 2.06568 0.00085 -0.00026 -0.00397 -0.00423 2.06145 A9 2.13582 -0.00105 0.00061 0.00479 0.00539 2.14121 A10 2.08595 0.00034 0.00032 0.00050 0.00082 2.08677 A11 2.16496 -0.00209 -0.00039 -0.00044 -0.00084 2.16412 A12 2.03200 0.00174 0.00005 -0.00019 -0.00016 2.03185 A13 2.10798 -0.00024 -0.00013 0.00017 0.00004 2.10803 A14 2.08736 0.00021 0.00005 -0.00056 -0.00051 2.08685 A15 2.08784 0.00004 0.00008 0.00039 0.00046 2.08831 A16 2.08981 0.00006 -0.00006 -0.00021 -0.00027 2.08954 A17 2.09430 0.00007 0.00011 -0.00027 -0.00017 2.09414 A18 2.09907 -0.00013 -0.00005 0.00049 0.00044 2.09950 A19 1.91784 -0.00007 -0.00007 -0.00268 -0.00275 1.91508 A20 1.94463 0.00028 -0.00093 -0.00240 -0.00333 1.94129 A21 1.85336 0.00002 -0.00030 -0.00023 -0.00054 1.85282 A22 1.92684 0.00031 -0.00018 -0.00105 -0.00122 1.92562 A23 2.01388 -0.00184 -0.00112 -0.00458 -0.00569 2.00819 A24 1.95064 0.00051 0.00049 0.00117 0.00166 1.95231 A25 1.86957 0.00088 0.00054 0.00640 0.00694 1.87651 A26 1.90920 -0.00004 0.00032 -0.00022 0.00010 1.90930 A27 1.78653 0.00023 0.00001 -0.00143 -0.00142 1.78511 A28 1.92740 0.00038 -0.00067 -0.00513 -0.00580 1.92160 A29 2.08269 -0.00240 0.00043 -0.00995 -0.00953 2.07316 D1 -0.00275 -0.00001 -0.00007 0.00093 0.00086 -0.00189 D2 3.13513 -0.00002 -0.00024 0.00170 0.00146 3.13659 D3 3.14150 0.00003 -0.00015 0.00052 0.00037 -3.14131 D4 -0.00380 0.00002 -0.00032 0.00129 0.00097 -0.00283 D5 -0.00506 0.00004 0.00007 -0.00045 -0.00037 -0.00543 D6 3.13903 0.00008 -0.00018 -0.00051 -0.00068 3.13835 D7 3.13388 0.00000 0.00015 -0.00003 0.00012 3.13400 D8 -0.00522 0.00004 -0.00010 -0.00009 -0.00019 -0.00541 D9 0.00841 -0.00007 -0.00014 -0.00048 -0.00062 0.00779 D10 -3.11884 -0.00014 0.00009 0.00463 0.00470 -3.11414 D11 -3.12948 -0.00006 0.00003 -0.00125 -0.00122 -3.13069 D12 0.02645 -0.00013 0.00026 0.00386 0.00410 0.03056 D13 -0.00626 0.00013 0.00034 -0.00045 -0.00010 -0.00636 D14 3.10980 0.00002 -0.00061 -0.00703 -0.00764 3.10215 D15 3.12039 0.00022 0.00010 -0.00585 -0.00576 3.11463 D16 -0.04673 0.00011 -0.00086 -0.01243 -0.01331 -0.06004 D17 1.54983 -0.00003 -0.00412 -0.04280 -0.04692 1.50291 D18 -0.49937 -0.00018 -0.00315 -0.03936 -0.04252 -0.54189 D19 -1.57695 -0.00011 -0.00388 -0.03747 -0.04134 -1.61830 D20 2.65703 -0.00027 -0.00290 -0.03403 -0.03694 2.62009 D21 -0.00147 -0.00011 -0.00034 0.00094 0.00059 -0.00088 D22 3.13806 -0.00010 -0.00016 0.00070 0.00053 3.13859 D23 -3.11944 0.00005 0.00055 0.00704 0.00758 -3.11185 D24 0.02009 0.00005 0.00073 0.00679 0.00753 0.02762 D25 -2.02055 0.00045 0.00701 0.05954 0.06655 -1.95399 D26 0.10190 0.00053 0.00677 0.06387 0.07064 0.17254 D27 2.13341 -0.00006 0.00639 0.05976 0.06614 2.19955 D28 1.09624 0.00033 0.00609 0.05315 0.05924 1.15548 D29 -3.06450 0.00041 0.00585 0.05748 0.06333 -3.00117 D30 -1.03299 -0.00018 0.00546 0.05336 0.05882 -0.97417 D31 0.00718 0.00002 0.00013 -0.00049 -0.00035 0.00683 D32 -3.13691 -0.00002 0.00038 -0.00043 -0.00004 -3.13696 D33 -3.13235 0.00002 -0.00005 -0.00025 -0.00029 -3.13264 D34 0.00674 -0.00003 0.00020 -0.00019 0.00001 0.00676 D35 -0.71334 0.00052 -0.00600 -0.06249 -0.06848 -0.78182 D36 1.43967 0.00035 -0.00658 -0.06203 -0.06862 1.37105 D37 -2.83585 0.00074 -0.00600 -0.06044 -0.06645 -2.90230 D38 -0.91803 0.00020 0.00141 0.01852 0.01993 -0.89810 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.139834 0.001800 NO RMS Displacement 0.036931 0.001200 NO Predicted change in Energy=-2.052692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753996 -1.073118 0.026992 2 6 0 1.511296 -1.424544 0.545496 3 6 0 0.455900 -0.490378 0.587659 4 6 0 0.667593 0.804507 0.089864 5 6 0 1.928233 1.149927 -0.434293 6 6 0 2.966014 0.222745 -0.463249 7 1 0 -0.811044 -0.766580 2.286339 8 1 0 3.561744 -1.802732 -0.000834 9 1 0 1.349348 -2.433746 0.921048 10 6 0 -0.838461 -0.919994 1.187947 11 6 0 -0.394851 1.870113 0.036625 12 1 0 2.091854 2.154534 -0.823429 13 1 0 3.938250 0.499496 -0.866129 14 1 0 -0.665851 2.093224 -1.018825 15 8 0 -2.409085 -0.296074 -0.877547 16 16 0 -2.272426 0.020839 0.543310 17 8 0 -1.600819 1.556753 0.732741 18 1 0 -0.068213 2.805201 0.539118 19 1 0 -1.013112 -2.003043 1.032118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391635 0.000000 3 C 2.436222 1.410073 0.000000 4 C 2.807580 2.426541 1.403331 0.000000 5 C 2.415905 2.785987 2.429557 1.408286 0.000000 6 C 1.401624 2.418126 2.813116 2.434568 1.391939 7 H 4.231799 2.976023 2.137042 3.078827 4.310275 8 H 1.088837 2.155420 3.422698 3.896412 3.402123 9 H 2.150275 1.088924 2.164734 3.412028 3.874890 10 C 3.778493 2.487705 1.490063 2.539269 3.817176 11 C 4.310214 3.840197 2.568917 1.505702 2.477327 12 H 3.402850 3.875668 3.415124 2.164532 1.089695 13 H 2.161767 3.403633 3.901295 3.421133 2.156319 14 H 4.776485 4.422868 3.242547 2.160569 2.821481 15 O 5.299000 4.320635 3.223775 3.407801 4.593443 16 S 5.169937 4.050394 2.776162 3.076273 4.458260 17 O 5.136022 4.313752 2.905493 2.474845 3.739209 18 H 4.823743 4.515046 3.337348 2.178536 2.770065 19 H 4.008259 2.635166 2.154924 3.405135 4.554458 6 7 8 9 10 6 C 0.000000 7 H 4.775475 0.000000 8 H 2.161314 5.042424 0.000000 9 H 3.403944 3.051352 2.478455 0.000000 10 C 4.301899 1.109393 4.642653 2.673796 0.000000 11 C 3.776124 3.490928 5.398688 4.727328 3.050742 12 H 2.150743 5.160463 4.300836 4.964557 4.699479 13 H 1.088184 5.839245 2.488121 4.301200 5.389911 14 H 4.122839 4.373062 5.838436 5.321427 3.738866 15 O 5.415949 3.575652 6.220083 4.682991 2.668783 16 S 5.338088 2.407035 6.136696 4.391459 1.832206 17 O 4.905705 2.904357 6.202929 4.966188 2.631099 18 H 4.108571 4.045021 5.890771 5.440764 3.858930 19 H 4.798302 1.772779 4.694296 2.403967 1.108052 11 12 13 14 15 11 C 0.000000 12 H 2.646563 0.000000 13 H 4.633500 2.479950 0.000000 14 H 1.112292 2.765299 4.874529 0.000000 15 O 3.096000 5.125121 6.397009 2.961009 0.000000 16 S 2.683622 5.046541 6.386558 3.052234 1.462172 17 O 1.427281 4.051524 5.861353 2.056684 2.584433 18 H 1.110667 2.635488 4.831433 1.814185 4.135762 19 H 4.046552 5.510836 5.863619 4.594166 2.917071 16 17 18 19 16 S 0.000000 17 O 1.687001 0.000000 18 H 3.551231 1.986200 0.000000 19 H 2.433290 3.620383 4.924946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944573 -0.867276 -0.140594 2 6 0 1.708603 -1.444265 0.135289 3 6 0 0.553773 -0.646872 0.272536 4 6 0 0.659912 0.743898 0.118154 5 6 0 1.914827 1.318071 -0.162528 6 6 0 3.050241 0.522625 -0.287419 7 1 0 -0.821162 -1.441186 1.702769 8 1 0 3.829697 -1.492792 -0.244762 9 1 0 1.630007 -2.524897 0.243972 10 6 0 -0.731732 -1.323933 0.603221 11 6 0 -0.508332 1.690853 0.193120 12 1 0 1.996828 2.397728 -0.285206 13 1 0 4.016754 0.975108 -0.500156 14 1 0 -0.706839 2.139443 -0.805157 15 8 0 -2.170826 -0.358259 -1.426282 16 16 0 -2.199953 -0.386489 0.035326 17 8 0 -1.728326 1.110598 0.653608 18 1 0 -0.337464 2.500530 0.933936 19 1 0 -0.766550 -2.347431 0.180113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1263280 0.7409047 0.6192718 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1602979387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004145 -0.002177 0.000317 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779405221949E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705352 0.000590384 -0.000454779 2 6 -0.000956333 -0.000050934 0.000423544 3 6 -0.000268881 -0.000489794 0.000087845 4 6 0.000517737 0.001093877 -0.000556755 5 6 -0.001020858 -0.000002334 0.000366711 6 6 0.000348434 -0.000794445 0.000291944 7 1 -0.000052560 -0.000011815 -0.000181060 8 1 -0.000064320 -0.000061790 0.000032870 9 1 0.000132906 0.000017680 0.000045085 10 6 -0.001628422 0.001052850 -0.000713997 11 6 -0.000438961 -0.001197827 -0.000376734 12 1 0.000111814 -0.000008032 -0.000052338 13 1 -0.000032499 0.000083648 -0.000120644 14 1 -0.000034326 0.000047745 0.000157204 15 8 -0.000207935 -0.000310656 -0.000604130 16 16 0.003651556 -0.001007206 0.001214019 17 8 -0.000342349 0.000114347 0.000497762 18 1 0.000022490 -0.000012580 0.000203426 19 1 -0.000442845 0.000946882 -0.000259974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651556 RMS 0.000729526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011380651 RMS 0.002404306 Search for a local minimum. Step number 39 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 DE= -1.72D-06 DEPred=-2.05D-05 R= 8.37D-02 Trust test= 8.37D-02 RLast= 2.16D-01 DXMaxT set to 2.53D-01 ITU= -1 1 1 1 1 0 -1 0 1 1 0 1 1 1 0 -1 1 1 1 0 ITU= -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.01618 0.01763 0.01868 0.01967 Eigenvalues --- 0.02038 0.02094 0.02118 0.02137 0.02227 Eigenvalues --- 0.02628 0.05729 0.05876 0.06786 0.10588 Eigenvalues --- 0.12051 0.13450 0.15039 0.15990 0.16000 Eigenvalues --- 0.16010 0.16384 0.17504 0.20554 0.22002 Eigenvalues --- 0.22641 0.24936 0.25494 0.27646 0.30283 Eigenvalues --- 0.32944 0.34403 0.34801 0.34879 0.34926 Eigenvalues --- 0.34972 0.35071 0.35754 0.37426 0.38135 Eigenvalues --- 0.39471 0.40205 0.41564 0.42278 0.47298 Eigenvalues --- 0.49036 0.51249 0.89191 1.12899 1.18313 Eigenvalues --- 8.81704 RFO step: Lambda=-4.57256346D-05 EMin= 1.33251208D-03 Quartic linear search produced a step of -0.42400. Iteration 1 RMS(Cart)= 0.00282505 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62981 0.00127 0.00022 0.00061 0.00083 2.63064 R2 2.64869 0.00059 -0.00014 -0.00062 -0.00076 2.64793 R3 2.05760 -0.00001 0.00000 0.00000 0.00000 2.05760 R4 2.66465 -0.00064 -0.00044 -0.00030 -0.00074 2.66391 R5 2.05777 -0.00002 -0.00006 0.00008 0.00001 2.05778 R6 2.65191 -0.00240 0.00024 0.00050 0.00074 2.65265 R7 2.81581 0.00081 -0.00034 0.00025 -0.00009 2.81572 R8 2.66127 -0.00129 -0.00010 -0.00088 -0.00098 2.66029 R9 2.84536 -0.00358 -0.00028 0.00018 -0.00010 2.84527 R10 2.63038 0.00088 0.00023 0.00059 0.00081 2.63120 R11 2.05922 0.00003 0.00006 -0.00012 -0.00006 2.05917 R12 2.05637 0.00004 0.00002 0.00000 0.00002 2.05639 R13 2.09645 -0.00018 -0.00011 -0.00020 -0.00031 2.09614 R14 2.09392 -0.00082 -0.00049 0.00064 0.00015 2.09407 R15 2.10193 -0.00013 -0.00021 0.00033 0.00012 2.10204 R16 2.69717 -0.00182 0.00060 -0.00067 -0.00006 2.69711 R17 2.09886 0.00009 0.00035 -0.00052 -0.00017 2.09869 R18 2.76310 0.00067 -0.00040 0.00102 0.00062 2.76372 R19 3.18797 -0.00024 -0.00054 -0.00094 -0.00149 3.18648 A1 2.09309 0.00026 0.00002 -0.00002 0.00000 2.09308 A2 2.09758 -0.00023 -0.00011 -0.00049 -0.00060 2.09698 A3 2.09251 -0.00003 0.00009 0.00052 0.00061 2.09312 A4 2.10855 -0.00114 -0.00029 0.00014 -0.00015 2.10840 A5 2.08903 0.00045 0.00009 -0.00059 -0.00049 2.08853 A6 2.08560 0.00068 0.00020 0.00045 0.00065 2.08625 A7 2.08035 0.00030 0.00052 -0.00042 0.00010 2.08045 A8 2.06145 0.00423 0.00180 -0.00143 0.00037 2.06182 A9 2.14121 -0.00453 -0.00228 0.00181 -0.00047 2.14074 A10 2.08677 0.00215 -0.00035 0.00041 0.00007 2.08684 A11 2.16412 -0.00961 0.00036 -0.00216 -0.00180 2.16232 A12 2.03185 0.00745 0.00007 0.00170 0.00177 2.03362 A13 2.10803 -0.00162 -0.00002 -0.00008 -0.00010 2.10793 A14 2.08685 0.00093 0.00022 0.00031 0.00053 2.08737 A15 2.08831 0.00068 -0.00020 -0.00022 -0.00042 2.08789 A16 2.08954 0.00004 0.00011 -0.00001 0.00010 2.08964 A17 2.09414 0.00009 0.00007 0.00049 0.00056 2.09469 A18 2.09950 -0.00013 -0.00018 -0.00047 -0.00066 2.09885 A19 1.91508 0.00012 0.00117 -0.00048 0.00069 1.91577 A20 1.94129 0.00071 0.00141 -0.00160 -0.00019 1.94110 A21 1.85282 0.00006 0.00023 -0.00015 0.00009 1.85291 A22 1.92562 0.00150 0.00052 -0.00091 -0.00039 1.92523 A23 2.00819 -0.01138 0.00241 -0.00262 -0.00020 2.00798 A24 1.95231 0.00379 -0.00071 0.00055 -0.00015 1.95216 A25 1.87651 0.00435 -0.00294 0.00274 -0.00021 1.87630 A26 1.90930 -0.00066 -0.00004 0.00041 0.00037 1.90967 A27 1.78511 0.00270 0.00060 0.00008 0.00068 1.78579 A28 1.92160 0.00059 0.00246 -0.00239 0.00007 1.92167 A29 2.07316 -0.00761 0.00404 -0.00495 -0.00091 2.07225 D1 -0.00189 -0.00010 -0.00036 0.00080 0.00044 -0.00145 D2 3.13659 -0.00020 -0.00062 0.00079 0.00018 3.13677 D3 -3.14131 0.00004 -0.00016 0.00062 0.00046 -3.14085 D4 -0.00283 -0.00005 -0.00041 0.00061 0.00020 -0.00263 D5 -0.00543 0.00009 0.00016 0.00049 0.00064 -0.00479 D6 3.13835 0.00017 0.00029 0.00045 0.00074 3.13909 D7 3.13400 -0.00005 -0.00005 0.00067 0.00062 3.13462 D8 -0.00541 0.00003 0.00008 0.00064 0.00072 -0.00469 D9 0.00779 -0.00011 0.00026 -0.00185 -0.00159 0.00621 D10 -3.11414 -0.00048 -0.00199 0.00007 -0.00192 -3.11606 D11 -3.13069 -0.00001 0.00052 -0.00184 -0.00132 -3.13202 D12 0.03056 -0.00039 -0.00174 0.00008 -0.00166 0.02890 D13 -0.00636 0.00032 0.00004 0.00160 0.00164 -0.00472 D14 3.10215 0.00009 0.00324 -0.00012 0.00312 3.10527 D15 3.11463 0.00082 0.00244 -0.00045 0.00200 3.11663 D16 -0.06004 0.00059 0.00564 -0.00217 0.00348 -0.05656 D17 1.50291 0.00023 0.01990 -0.02507 -0.00517 1.49773 D18 -0.54189 -0.00035 0.01803 -0.02363 -0.00559 -0.54749 D19 -1.61830 -0.00022 0.01753 -0.02305 -0.00553 -1.62382 D20 2.62009 -0.00081 0.01566 -0.02161 -0.00595 2.61414 D21 -0.00088 -0.00034 -0.00025 -0.00034 -0.00058 -0.00146 D22 3.13859 -0.00026 -0.00023 -0.00022 -0.00045 3.13815 D23 -3.11185 0.00019 -0.00321 0.00133 -0.00189 -3.11374 D24 0.02762 0.00026 -0.00319 0.00144 -0.00175 0.02587 D25 -1.95399 0.00237 -0.02822 0.02664 -0.00157 -1.95557 D26 0.17254 0.00103 -0.02995 0.02765 -0.00230 0.17024 D27 2.19955 -0.00046 -0.02804 0.02638 -0.00166 2.19789 D28 1.15548 0.00207 -0.02512 0.02495 -0.00016 1.15531 D29 -3.00117 0.00073 -0.02685 0.02596 -0.00089 -3.00207 D30 -0.97417 -0.00076 -0.02494 0.02469 -0.00025 -0.97442 D31 0.00683 0.00013 0.00015 -0.00072 -0.00057 0.00626 D32 -3.13696 0.00005 0.00002 -0.00068 -0.00067 -3.13762 D33 -3.13264 0.00005 0.00012 -0.00083 -0.00071 -3.13335 D34 0.00676 -0.00002 -0.00001 -0.00080 -0.00081 0.00595 D35 -0.78182 0.00361 0.02904 -0.02734 0.00169 -0.78013 D36 1.37105 0.00110 0.02909 -0.02821 0.00088 1.37193 D37 -2.90230 0.00327 0.02817 -0.02666 0.00152 -2.90078 D38 -0.89810 -0.00017 -0.00845 0.00697 -0.00148 -0.89958 Item Value Threshold Converged? Maximum Force 0.011381 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.011208 0.001800 NO RMS Displacement 0.002825 0.001200 NO Predicted change in Energy=-3.264849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753990 -1.072700 0.027968 2 6 0 1.510984 -1.423348 0.547448 3 6 0 0.455867 -0.489371 0.587631 4 6 0 0.668034 0.805433 0.088732 5 6 0 1.928087 1.149812 -0.436127 6 6 0 2.965868 0.221961 -0.464357 7 1 0 -0.812225 -0.769007 2.285313 8 1 0 3.561323 -1.802821 0.001490 9 1 0 1.349649 -2.431996 0.924765 10 6 0 -0.839432 -0.918009 1.186474 11 6 0 -0.395144 1.870361 0.038120 12 1 0 2.092372 2.153800 -0.826498 13 1 0 3.937633 0.498377 -0.868629 14 1 0 -0.667409 2.094219 -1.016911 15 8 0 -2.406006 -0.297335 -0.877054 16 16 0 -2.267861 0.018121 0.544321 17 8 0 -1.600196 1.554768 0.734745 18 1 0 -0.068374 2.804912 0.541332 19 1 0 -1.016792 -2.000047 1.026187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392076 0.000000 3 C 2.436158 1.409681 0.000000 4 C 2.807541 2.426613 1.403721 0.000000 5 C 2.416001 2.786135 2.429493 1.407767 0.000000 6 C 1.401222 2.418155 2.812966 2.434418 1.392370 7 H 4.231516 2.974162 2.137377 3.081395 4.312472 8 H 1.088836 2.155448 3.422363 3.896373 3.402500 9 H 2.150373 1.088931 2.164786 3.412404 3.875045 10 C 3.778722 2.487605 1.490014 2.539240 3.816789 11 C 4.310308 3.839435 2.567979 1.505650 2.478206 12 H 3.402668 3.875787 3.415298 2.164365 1.089665 13 H 2.161754 3.403957 3.901158 3.420687 2.156316 14 H 4.777773 4.423335 3.242104 2.160283 2.822377 15 O 5.295830 4.317398 3.220636 3.405666 4.590535 16 S 5.164833 4.044442 2.770941 3.073581 4.455107 17 O 5.134399 4.310881 2.903023 2.474611 3.739480 18 H 4.823396 4.513600 3.336056 2.178316 2.771396 19 H 4.009390 2.636556 2.154808 3.404141 4.553272 6 7 8 9 10 6 C 0.000000 7 H 4.776682 0.000000 8 H 2.161323 5.041085 0.000000 9 H 3.403721 3.048004 2.477862 0.000000 10 C 4.301753 1.109229 4.642598 2.674458 0.000000 11 C 3.777051 3.491431 5.398818 4.726597 3.048133 12 H 2.150847 5.163608 4.300957 4.964684 4.699312 13 H 1.088195 5.840785 2.488821 4.301280 5.389800 14 H 4.124484 4.373067 5.840054 5.322147 3.736042 15 O 5.412672 3.572559 6.216699 4.680628 2.664121 16 S 5.333939 2.401978 6.131058 4.385680 1.824585 17 O 4.905422 2.902600 6.200995 4.963062 2.626299 18 H 4.109705 4.045699 5.890444 5.439028 3.856278 19 H 4.797981 1.772768 4.695533 2.407677 1.108132 11 12 13 14 15 11 C 0.000000 12 H 2.648705 0.000000 13 H 4.634382 2.479352 0.000000 14 H 1.112354 2.766983 4.875972 0.000000 15 O 3.095160 5.123087 6.393355 2.960035 0.000000 16 S 2.682182 5.044987 6.382416 3.051078 1.462499 17 O 1.427247 4.053563 5.861256 2.056550 2.584088 18 H 1.110579 2.638887 4.832823 1.814400 4.135248 19 H 4.042620 5.509427 5.863341 4.589045 2.907141 16 17 18 19 16 S 0.000000 17 O 1.686215 0.000000 18 H 3.550205 1.986642 0.000000 19 H 2.422885 3.614140 4.921607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942996 -0.868306 -0.138985 2 6 0 1.706136 -1.444157 0.137510 3 6 0 0.552178 -0.645818 0.272543 4 6 0 0.659715 0.745145 0.117327 5 6 0 1.914642 1.317771 -0.163860 6 6 0 3.049668 0.520889 -0.287921 7 1 0 -0.824324 -1.442713 1.700331 8 1 0 3.827335 -1.495153 -0.241797 9 1 0 1.627292 -2.524601 0.247944 10 6 0 -0.734718 -1.320993 0.601448 11 6 0 -0.508917 1.691376 0.194310 12 1 0 1.998118 2.397159 -0.287645 13 1 0 4.016199 0.972837 -0.501763 14 1 0 -0.708220 2.140697 -0.803547 15 8 0 -2.168407 -0.357543 -1.426812 16 16 0 -2.196445 -0.387328 0.035115 17 8 0 -1.728269 1.109541 0.654402 18 1 0 -0.337720 2.500190 0.935861 19 1 0 -0.772352 -2.342600 0.173828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1272093 0.7418592 0.6200478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2498753421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000123 0.000110 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779802832321E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537699 0.000447070 -0.000345651 2 6 -0.000761336 -0.000067883 0.000316378 3 6 0.000140353 -0.000411102 0.000077457 4 6 0.000306934 0.000866512 -0.000299306 5 6 -0.000806364 -0.000041445 0.000319703 6 6 0.000257900 -0.000591966 0.000230996 7 1 0.000098482 -0.000009086 0.000096809 8 1 -0.000043876 -0.000038992 0.000022034 9 1 0.000104093 0.000034689 0.000041057 10 6 -0.000216870 -0.000266357 -0.000286455 11 6 -0.000331459 -0.001051390 -0.000568493 12 1 0.000084389 0.000011936 -0.000054899 13 1 -0.000016646 0.000058638 -0.000101095 14 1 -0.000038284 0.000099848 0.000173117 15 8 -0.000116903 -0.000274974 -0.000606761 16 16 0.000972064 0.000176561 0.000385515 17 8 -0.000103044 0.000594540 0.000455906 18 1 0.000002690 0.000011323 0.000206414 19 1 -0.000069823 0.000452076 -0.000062725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051390 RMS 0.000372227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294434 RMS 0.000411095 Search for a local minimum. Step number 40 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 DE= -3.98D-05 DEPred=-3.26D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 4.2601D-01 4.3741D-02 Trust test= 1.22D+00 RLast= 1.46D-02 DXMaxT set to 2.53D-01 ITU= 1 -1 1 1 1 1 0 -1 0 1 1 0 1 1 1 0 -1 1 1 1 ITU= 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.01556 0.01767 0.01871 0.01969 Eigenvalues --- 0.02036 0.02094 0.02116 0.02138 0.02233 Eigenvalues --- 0.02588 0.05721 0.05910 0.06823 0.10567 Eigenvalues --- 0.12233 0.13476 0.14939 0.15995 0.16000 Eigenvalues --- 0.16018 0.16434 0.17569 0.20690 0.22003 Eigenvalues --- 0.22639 0.25046 0.25443 0.27867 0.30541 Eigenvalues --- 0.33874 0.34590 0.34808 0.34876 0.34899 Eigenvalues --- 0.34960 0.35071 0.35729 0.37703 0.38053 Eigenvalues --- 0.39245 0.40260 0.41612 0.42273 0.47301 Eigenvalues --- 0.48324 0.50458 0.90008 1.14050 1.22829 Eigenvalues --- 8.38779 RFO step: Lambda=-3.21763562D-05 EMin= 7.13067262D-04 Quartic linear search produced a step of 0.27035. Iteration 1 RMS(Cart)= 0.02966652 RMS(Int)= 0.00045736 Iteration 2 RMS(Cart)= 0.00067279 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63064 0.00053 0.00023 0.00125 0.00147 2.63212 R2 2.64793 -0.00022 -0.00021 -0.00125 -0.00146 2.64647 R3 2.05760 -0.00001 0.00000 -0.00002 -0.00002 2.05758 R4 2.66391 -0.00029 -0.00020 -0.00056 -0.00076 2.66315 R5 2.05778 -0.00003 0.00000 -0.00001 -0.00001 2.05777 R6 2.65265 0.00007 0.00020 0.00112 0.00132 2.65397 R7 2.81572 0.00001 -0.00002 0.00030 0.00027 2.81599 R8 2.66029 -0.00058 -0.00027 -0.00170 -0.00197 2.65833 R9 2.84527 -0.00059 -0.00003 -0.00005 -0.00008 2.84519 R10 2.63120 0.00045 0.00022 0.00117 0.00139 2.63258 R11 2.05917 0.00004 -0.00002 0.00004 0.00002 2.05919 R12 2.05639 0.00004 0.00001 0.00008 0.00009 2.05648 R13 2.09614 0.00010 -0.00008 0.00031 0.00022 2.09636 R14 2.09407 -0.00042 0.00004 0.00025 0.00029 2.09435 R15 2.10204 -0.00013 0.00003 0.00011 0.00014 2.10218 R16 2.69711 -0.00063 -0.00002 -0.00074 -0.00076 2.69635 R17 2.09869 0.00010 -0.00004 -0.00025 -0.00029 2.09840 R18 2.76372 0.00066 0.00017 0.00195 0.00212 2.76584 R19 3.18648 -0.00022 -0.00040 0.00031 -0.00009 3.18639 A1 2.09308 -0.00002 0.00000 -0.00024 -0.00024 2.09284 A2 2.09698 -0.00005 -0.00016 -0.00067 -0.00083 2.09615 A3 2.09312 0.00008 0.00016 0.00091 0.00107 2.09419 A4 2.10840 -0.00020 -0.00004 0.00030 0.00026 2.10866 A5 2.08853 0.00002 -0.00013 -0.00106 -0.00120 2.08734 A6 2.08625 0.00018 0.00017 0.00076 0.00094 2.08718 A7 2.08045 0.00015 0.00003 -0.00040 -0.00038 2.08008 A8 2.06182 0.00038 0.00010 -0.00355 -0.00346 2.05836 A9 2.14074 -0.00053 -0.00013 0.00391 0.00378 2.14453 A10 2.08684 0.00013 0.00002 0.00004 0.00006 2.08690 A11 2.16232 -0.00118 -0.00049 -0.00192 -0.00241 2.15991 A12 2.03362 0.00105 0.00048 0.00180 0.00228 2.03590 A13 2.10793 -0.00009 -0.00003 0.00041 0.00039 2.10831 A14 2.08737 0.00014 0.00014 0.00047 0.00061 2.08799 A15 2.08789 -0.00005 -0.00011 -0.00089 -0.00100 2.08688 A16 2.08964 0.00004 0.00003 -0.00010 -0.00008 2.08957 A17 2.09469 0.00006 0.00015 0.00090 0.00105 2.09574 A18 2.09885 -0.00010 -0.00018 -0.00079 -0.00097 2.09787 A19 1.91577 -0.00014 0.00019 -0.00252 -0.00234 1.91343 A20 1.94110 0.00016 -0.00005 -0.00324 -0.00330 1.93781 A21 1.85291 0.00006 0.00002 -0.00006 -0.00005 1.85286 A22 1.92523 0.00034 -0.00011 0.00097 0.00086 1.92609 A23 2.00798 -0.00142 -0.00006 -0.00414 -0.00420 2.00379 A24 1.95216 0.00042 -0.00004 -0.00007 -0.00012 1.95204 A25 1.87630 0.00053 -0.00006 0.00506 0.00501 1.88132 A26 1.90967 -0.00008 0.00010 0.00027 0.00037 1.91004 A27 1.78579 0.00022 0.00018 -0.00198 -0.00180 1.78399 A28 1.92167 0.00041 0.00002 -0.00391 -0.00389 1.91778 A29 2.07225 -0.00229 -0.00025 -0.01052 -0.01076 2.06149 D1 -0.00145 0.00000 0.00012 0.00147 0.00159 0.00014 D2 3.13677 0.00000 0.00005 0.00205 0.00209 3.13886 D3 -3.14085 0.00002 0.00013 0.00109 0.00121 -3.13964 D4 -0.00263 0.00002 0.00005 0.00166 0.00172 -0.00092 D5 -0.00479 0.00002 0.00017 0.00053 0.00070 -0.00409 D6 3.13909 0.00006 0.00020 0.00130 0.00150 3.14059 D7 3.13462 0.00000 0.00017 0.00091 0.00108 3.13569 D8 -0.00469 0.00003 0.00019 0.00168 0.00188 -0.00281 D9 0.00621 -0.00004 -0.00043 -0.00257 -0.00300 0.00321 D10 -3.11606 -0.00009 -0.00052 -0.00003 -0.00055 -3.11661 D11 -3.13202 -0.00004 -0.00036 -0.00314 -0.00350 -3.13551 D12 0.02890 -0.00008 -0.00045 -0.00060 -0.00105 0.02785 D13 -0.00472 0.00006 0.00044 0.00168 0.00212 -0.00260 D14 3.10527 0.00003 0.00084 -0.00133 -0.00048 3.10479 D15 3.11663 0.00012 0.00054 -0.00108 -0.00054 3.11609 D16 -0.05656 0.00009 0.00094 -0.00408 -0.00315 -0.05971 D17 1.49773 -0.00005 -0.00140 -0.04545 -0.04684 1.45089 D18 -0.54749 -0.00012 -0.00151 -0.04185 -0.04336 -0.59085 D19 -1.62382 -0.00010 -0.00149 -0.04276 -0.04425 -1.66807 D20 2.61414 -0.00018 -0.00161 -0.03915 -0.04077 2.57338 D21 -0.00146 -0.00005 -0.00016 0.00029 0.00013 -0.00133 D22 3.13815 -0.00006 -0.00012 -0.00047 -0.00059 3.13756 D23 -3.11374 0.00002 -0.00051 0.00315 0.00264 -3.11111 D24 0.02587 0.00001 -0.00047 0.00239 0.00192 0.02778 D25 -1.95557 0.00030 -0.00043 0.04783 0.04741 -1.90816 D26 0.17024 0.00024 -0.00062 0.05227 0.05165 0.22189 D27 2.19789 -0.00013 -0.00045 0.04686 0.04641 2.24430 D28 1.15531 0.00025 -0.00004 0.04488 0.04484 1.20015 D29 -3.00207 0.00020 -0.00024 0.04932 0.04908 -2.95299 D30 -0.97442 -0.00017 -0.00007 0.04391 0.04384 -0.93058 D31 0.00626 0.00001 -0.00015 -0.00141 -0.00156 0.00470 D32 -3.13762 -0.00003 -0.00018 -0.00218 -0.00236 -3.13998 D33 -3.13335 0.00001 -0.00019 -0.00065 -0.00084 -3.13419 D34 0.00595 -0.00002 -0.00022 -0.00142 -0.00164 0.00431 D35 -0.78013 0.00039 0.00046 -0.05108 -0.05062 -0.83075 D36 1.37193 0.00028 0.00024 -0.04878 -0.04854 1.32339 D37 -2.90078 0.00050 0.00041 -0.04740 -0.04699 -2.94777 D38 -0.89958 0.00001 -0.00040 0.01156 0.01116 -0.88841 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.103539 0.001800 NO RMS Displacement 0.029913 0.001200 NO Predicted change in Energy=-1.880235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760879 -1.068536 0.039293 2 6 0 1.514539 -1.421284 0.551400 3 6 0 0.456620 -0.490704 0.581370 4 6 0 0.669976 0.804850 0.082959 5 6 0 1.932109 1.151133 -0.432782 6 6 0 2.972695 0.225125 -0.453495 7 1 0 -0.800523 -0.820040 2.276404 8 1 0 3.569547 -1.797391 0.020128 9 1 0 1.354764 -2.429364 0.930879 10 6 0 -0.839856 -0.926419 1.172870 11 6 0 -0.398028 1.864370 0.022630 12 1 0 2.097672 2.154895 -0.823225 13 1 0 3.945657 0.503908 -0.853360 14 1 0 -0.697667 2.052179 -1.032093 15 8 0 -2.448030 -0.257187 -0.842392 16 16 0 -2.270503 0.039558 0.579792 17 8 0 -1.579520 1.566441 0.765063 18 1 0 -0.062716 2.815894 0.486541 19 1 0 -1.027247 -2.000298 0.972968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392856 0.000000 3 C 2.436668 1.409281 0.000000 4 C 2.807732 2.426602 1.404419 0.000000 5 C 2.415915 2.785733 2.429238 1.406727 0.000000 6 C 1.400452 2.417994 2.813181 2.434415 1.393104 7 H 4.213076 2.949008 2.135887 3.100619 4.323481 8 H 1.088825 2.155635 3.422388 3.896552 3.402958 9 H 2.150335 1.088925 2.165000 3.412923 3.874643 10 C 3.777631 2.484813 1.490158 2.542595 3.818132 11 C 4.310558 3.838364 2.566902 1.505608 2.479041 12 H 3.402100 3.875396 3.415425 2.163818 1.089676 13 H 2.161737 3.404416 3.901421 3.420139 2.156424 14 H 4.779987 4.412058 3.225197 2.160930 2.843726 15 O 5.344941 4.358869 3.243242 3.421427 4.619173 16 S 5.180234 4.057267 2.778197 3.078788 4.463502 17 O 5.129221 4.306432 2.900251 2.470934 3.733477 18 H 4.823019 4.521683 3.348476 2.178075 2.756068 19 H 4.011213 2.640768 2.152693 3.397284 4.545926 6 7 8 9 10 6 C 0.000000 7 H 4.773038 0.000000 8 H 2.161278 5.014331 0.000000 9 H 3.403014 3.007595 2.476716 0.000000 10 C 4.301937 1.109347 4.640069 2.670911 0.000000 11 C 3.778305 3.528110 5.399088 4.725817 3.050700 12 H 2.150901 5.182420 4.300956 4.964295 4.701910 13 H 1.088241 5.837336 2.490063 4.301200 5.390045 14 H 4.140586 4.382508 5.842557 5.305654 3.708656 15 O 5.456017 3.571831 6.271156 4.724838 2.663715 16 S 5.347265 2.403798 6.147666 4.400160 1.825268 17 O 4.899660 2.930236 6.195416 4.960240 2.632064 18 H 4.099935 4.119221 5.890099 5.451551 3.883284 19 H 4.794459 1.772952 4.698893 2.420712 1.108284 11 12 13 14 15 11 C 0.000000 12 H 2.651111 0.000000 13 H 4.635279 2.478248 0.000000 14 H 1.112428 2.805013 4.897913 0.000000 15 O 3.074375 5.146058 6.438837 2.903951 0.000000 16 S 2.673300 5.052134 6.396108 3.020370 1.463620 17 O 1.426847 4.048540 5.854558 2.059945 2.581442 18 H 1.110425 2.611452 4.817434 1.814572 4.110914 19 H 4.029234 5.500642 5.859719 4.533373 2.890085 16 17 18 19 16 S 0.000000 17 O 1.686166 0.000000 18 H 3.548388 1.984792 0.000000 19 H 2.421010 3.615226 4.935852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953465 -0.863472 -0.134184 2 6 0 1.714711 -1.444237 0.127056 3 6 0 0.557105 -0.650300 0.252294 4 6 0 0.662995 0.742511 0.106491 5 6 0 1.918459 1.319381 -0.157918 6 6 0 3.057530 0.525971 -0.275203 7 1 0 -0.805077 -1.505064 1.657944 8 1 0 3.840032 -1.488182 -0.230490 9 1 0 1.639262 -2.525346 0.233213 10 6 0 -0.728909 -1.335423 0.564293 11 6 0 -0.511254 1.682404 0.174274 12 1 0 2.001155 2.399590 -0.274984 13 1 0 4.024180 0.982655 -0.478412 14 1 0 -0.731397 2.099911 -0.833060 15 8 0 -2.209848 -0.332145 -1.409441 16 16 0 -2.201256 -0.385389 0.053185 17 8 0 -1.713716 1.102797 0.678294 18 1 0 -0.334061 2.514120 0.888343 19 1 0 -0.770093 -2.337687 0.093056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1429776 0.7380860 0.6166393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1463218666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003429 -0.001659 0.000038 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780004365960E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187185 0.000185062 -0.000110659 2 6 -0.000283455 -0.000007609 0.000148147 3 6 0.000256208 -0.000139064 0.000078651 4 6 -0.000218979 0.000210352 -0.000188133 5 6 -0.000279175 -0.000053248 0.000088429 6 6 0.000120461 -0.000233512 0.000062561 7 1 -0.000099611 0.000069713 0.000021523 8 1 -0.000022343 -0.000008631 0.000006027 9 1 0.000042216 0.000037805 -0.000000266 10 6 -0.000472953 0.000011464 -0.000410594 11 6 0.000147467 -0.000459868 -0.000393555 12 1 0.000067182 0.000043309 -0.000033827 13 1 -0.000004216 0.000028205 -0.000025310 14 1 -0.000031023 0.000067050 0.000221270 15 8 0.000021419 -0.000120058 -0.000045012 16 16 0.000726561 -0.000579830 0.000252718 17 8 -0.000105214 0.000405661 0.000257057 18 1 0.000068151 0.000231490 0.000108923 19 1 -0.000119882 0.000311708 -0.000037950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726561 RMS 0.000221511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002826189 RMS 0.000601261 Search for a local minimum. Step number 41 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 36 37 38 39 40 41 DE= -2.02D-05 DEPred=-1.88D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 4.2601D-01 5.0815D-01 Trust test= 1.07D+00 RLast= 1.69D-01 DXMaxT set to 4.26D-01 ITU= 1 1 -1 1 1 1 1 0 -1 0 1 1 0 1 1 1 0 -1 1 1 ITU= 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00087 0.01441 0.01767 0.01873 0.01949 Eigenvalues --- 0.02034 0.02095 0.02116 0.02127 0.02158 Eigenvalues --- 0.02547 0.05459 0.05851 0.06883 0.10520 Eigenvalues --- 0.12004 0.13288 0.14754 0.15988 0.15998 Eigenvalues --- 0.16006 0.16365 0.17583 0.19458 0.22005 Eigenvalues --- 0.22632 0.24131 0.25089 0.27614 0.27934 Eigenvalues --- 0.32863 0.34133 0.34800 0.34855 0.34882 Eigenvalues --- 0.34963 0.35065 0.35716 0.37463 0.37707 Eigenvalues --- 0.38914 0.40107 0.40269 0.42286 0.47212 Eigenvalues --- 0.47313 0.50321 0.89820 1.14361 1.22187 Eigenvalues --- 6.08710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-1.48767726D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05309 -0.05309 Iteration 1 RMS(Cart)= 0.00308506 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00032 0.00008 0.00088 0.00096 2.63307 R2 2.64647 0.00010 -0.00008 -0.00086 -0.00094 2.64553 R3 2.05758 -0.00001 0.00000 -0.00005 -0.00005 2.05753 R4 2.66315 -0.00021 -0.00004 -0.00081 -0.00085 2.66230 R5 2.05777 -0.00004 0.00000 -0.00015 -0.00015 2.05762 R6 2.65397 -0.00056 0.00007 0.00098 0.00105 2.65502 R7 2.81599 0.00032 0.00001 0.00007 0.00009 2.81608 R8 2.65833 -0.00026 -0.00010 -0.00102 -0.00112 2.65720 R9 2.84519 -0.00092 0.00000 -0.00052 -0.00052 2.84466 R10 2.63258 0.00024 0.00007 0.00080 0.00087 2.63346 R11 2.05919 0.00006 0.00000 0.00018 0.00019 2.05938 R12 2.05648 0.00001 0.00000 0.00008 0.00008 2.05656 R13 2.09636 0.00002 0.00001 0.00037 0.00038 2.09675 R14 2.09435 -0.00027 0.00002 -0.00078 -0.00076 2.09359 R15 2.10218 -0.00019 0.00001 -0.00054 -0.00053 2.10165 R16 2.69635 -0.00023 -0.00004 0.00010 0.00006 2.69641 R17 2.09840 0.00026 -0.00002 0.00078 0.00076 2.09916 R18 2.76584 0.00007 0.00011 0.00060 0.00071 2.76656 R19 3.18639 0.00030 0.00000 0.00024 0.00024 3.18663 A1 2.09284 0.00007 -0.00001 -0.00008 -0.00010 2.09275 A2 2.09615 -0.00006 -0.00004 -0.00041 -0.00046 2.09569 A3 2.09419 -0.00001 0.00006 0.00050 0.00055 2.09475 A4 2.10866 -0.00028 0.00001 -0.00024 -0.00023 2.10843 A5 2.08734 0.00011 -0.00006 -0.00040 -0.00046 2.08687 A6 2.08718 0.00017 0.00005 0.00064 0.00069 2.08788 A7 2.08008 0.00012 -0.00002 0.00050 0.00048 2.08055 A8 2.05836 0.00109 -0.00018 0.00022 0.00003 2.05840 A9 2.14453 -0.00121 0.00020 -0.00071 -0.00051 2.14402 A10 2.08690 0.00045 0.00000 -0.00053 -0.00053 2.08637 A11 2.15991 -0.00222 -0.00013 -0.00061 -0.00074 2.15917 A12 2.03590 0.00177 0.00012 0.00122 0.00134 2.03725 A13 2.10831 -0.00036 0.00002 0.00028 0.00030 2.10861 A14 2.08799 0.00024 0.00003 0.00054 0.00057 2.08856 A15 2.08688 0.00012 -0.00005 -0.00081 -0.00087 2.08602 A16 2.08957 0.00000 0.00000 0.00010 0.00009 2.08966 A17 2.09574 0.00003 0.00006 0.00050 0.00056 2.09629 A18 2.09787 -0.00003 -0.00005 -0.00060 -0.00065 2.09723 A19 1.91343 0.00016 -0.00012 0.00028 0.00015 1.91359 A20 1.93781 0.00022 -0.00018 0.00058 0.00041 1.93821 A21 1.85286 0.00001 0.00000 0.00051 0.00051 1.85337 A22 1.92609 0.00038 0.00005 0.00169 0.00174 1.92783 A23 2.00379 -0.00283 -0.00022 0.00031 0.00009 2.00388 A24 1.95204 0.00105 -0.00001 -0.00118 -0.00119 1.95085 A25 1.88132 0.00110 0.00027 -0.00041 -0.00014 1.88118 A26 1.91004 -0.00022 0.00002 -0.00021 -0.00019 1.90985 A27 1.78399 0.00058 -0.00010 -0.00038 -0.00048 1.78351 A28 1.91778 0.00024 -0.00021 0.00091 0.00070 1.91849 A29 2.06149 -0.00174 -0.00057 -0.00109 -0.00166 2.05982 D1 0.00014 -0.00004 0.00008 0.00047 0.00056 0.00070 D2 3.13886 -0.00009 0.00011 0.00069 0.00080 3.13967 D3 -3.13964 0.00002 0.00006 0.00071 0.00078 -3.13886 D4 -0.00092 -0.00003 0.00009 0.00093 0.00102 0.00011 D5 -0.00409 0.00005 0.00004 0.00097 0.00101 -0.00308 D6 3.14059 0.00005 0.00008 0.00119 0.00127 -3.14132 D7 3.13569 -0.00001 0.00006 0.00073 0.00079 3.13649 D8 -0.00281 -0.00001 0.00010 0.00095 0.00105 -0.00176 D9 0.00321 -0.00006 -0.00016 -0.00196 -0.00212 0.00109 D10 -3.11661 -0.00022 -0.00003 -0.00228 -0.00231 -3.11893 D11 -3.13551 0.00000 -0.00019 -0.00218 -0.00237 -3.13788 D12 0.02785 -0.00017 -0.00006 -0.00250 -0.00256 0.02529 D13 -0.00260 0.00014 0.00011 0.00200 0.00211 -0.00049 D14 3.10479 0.00012 -0.00003 0.00470 0.00468 3.10947 D15 3.11609 0.00035 -0.00003 0.00235 0.00232 3.11841 D16 -0.05971 0.00033 -0.00017 0.00506 0.00489 -0.05482 D17 1.45089 0.00019 -0.00249 -0.00239 -0.00487 1.44602 D18 -0.59085 -0.00006 -0.00230 -0.00353 -0.00583 -0.59668 D19 -1.66807 0.00000 -0.00235 -0.00274 -0.00509 -1.67315 D20 2.57338 -0.00025 -0.00216 -0.00388 -0.00604 2.56734 D21 -0.00133 -0.00013 0.00001 -0.00058 -0.00057 -0.00191 D22 3.13756 -0.00007 -0.00003 -0.00048 -0.00051 3.13705 D23 -3.11111 -0.00004 0.00014 -0.00307 -0.00293 -3.11403 D24 0.02778 0.00002 0.00010 -0.00297 -0.00287 0.02492 D25 -1.90816 0.00066 0.00252 -0.00547 -0.00295 -1.91111 D26 0.22189 0.00036 0.00274 -0.00446 -0.00172 0.22017 D27 2.24430 -0.00004 0.00246 -0.00558 -0.00311 2.24118 D28 1.20015 0.00062 0.00238 -0.00286 -0.00048 1.19967 D29 -2.95299 0.00032 0.00261 -0.00186 0.00075 -2.95224 D30 -0.93058 -0.00008 0.00233 -0.00297 -0.00065 -0.93123 D31 0.00470 0.00004 -0.00008 -0.00092 -0.00100 0.00370 D32 -3.13998 0.00004 -0.00013 -0.00113 -0.00126 -3.14124 D33 -3.13419 -0.00003 -0.00004 -0.00102 -0.00106 -3.13526 D34 0.00431 -0.00003 -0.00009 -0.00123 -0.00132 0.00299 D35 -0.83075 0.00112 -0.00269 0.00246 -0.00023 -0.83098 D36 1.32339 0.00051 -0.00258 0.00456 0.00198 1.32537 D37 -2.94777 0.00096 -0.00249 0.00399 0.00149 -2.94627 D38 -0.88841 0.00018 0.00059 0.00038 0.00098 -0.88744 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.011582 0.001800 NO RMS Displacement 0.003085 0.001200 NO Predicted change in Energy=-6.652070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761513 -1.067934 0.040987 2 6 0 1.514882 -1.420306 0.554019 3 6 0 0.456758 -0.490549 0.580916 4 6 0 0.669722 0.805110 0.081050 5 6 0 1.931291 1.150364 -0.435138 6 6 0 2.972417 0.224241 -0.454670 7 1 0 -0.801744 -0.823234 2.274671 8 1 0 3.570227 -1.796746 0.023654 9 1 0 1.356368 -2.427384 0.936447 10 6 0 -0.840624 -0.926196 1.170593 11 6 0 -0.398245 1.864434 0.023584 12 1 0 2.097492 2.153458 -0.827295 13 1 0 3.944700 0.502934 -0.856359 14 1 0 -0.700060 2.055356 -1.029660 15 8 0 -2.446195 -0.257173 -0.842353 16 16 0 -2.268040 0.038493 0.580367 17 8 0 -1.578471 1.565887 0.767838 18 1 0 -0.061370 2.814917 0.489461 19 1 0 -1.030254 -1.998540 0.966839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393362 0.000000 3 C 2.436554 1.408829 0.000000 4 C 2.808112 2.427030 1.404975 0.000000 5 C 2.415949 2.785709 2.428829 1.406132 0.000000 6 C 1.399955 2.417932 2.812811 2.434504 1.393566 7 H 4.212602 2.946844 2.136190 3.103013 4.325232 8 H 1.088800 2.155792 3.422044 3.896907 3.403242 9 H 2.150439 1.088845 2.164955 3.413533 3.874540 10 C 3.777763 2.484495 1.490203 2.542768 3.817589 11 C 4.310819 3.838090 2.566631 1.505331 2.479326 12 H 3.401795 3.875468 3.415530 2.163714 1.089774 13 H 2.161664 3.404708 3.901092 3.419873 2.156481 14 H 4.783693 4.415228 3.227045 2.161734 2.845431 15 O 5.343955 4.358080 3.241496 3.419073 4.616208 16 S 5.177984 4.054539 2.775681 3.076924 4.461153 17 O 5.128429 4.304869 2.899314 2.470795 3.733395 18 H 4.821445 4.519497 3.347077 2.177296 2.756142 19 H 4.012571 2.642441 2.152714 3.396321 4.544435 6 7 8 9 10 6 C 0.000000 7 H 4.773970 0.000000 8 H 2.161148 5.012877 0.000000 9 H 3.402637 3.003595 2.476302 0.000000 10 C 4.301658 1.109550 4.639929 2.671173 0.000000 11 C 3.778931 3.528989 5.399353 4.725642 3.049417 12 H 2.150865 5.185408 4.300834 4.964289 4.701952 13 H 1.088283 5.838733 2.490619 4.301208 5.389831 14 H 4.143752 4.383518 5.846667 5.309373 3.708170 15 O 5.453752 3.569381 6.270374 4.725826 2.660338 16 S 5.344922 2.400680 6.145193 4.398145 1.821128 17 O 4.899501 2.929462 6.194369 4.958621 2.630039 18 H 4.099616 4.119620 5.888371 5.448991 3.881636 19 H 4.794040 1.773129 4.700505 2.425035 1.107880 11 12 13 14 15 11 C 0.000000 12 H 2.652589 0.000000 13 H 4.635640 2.477348 0.000000 14 H 1.112145 2.806577 4.900393 0.000000 15 O 3.073299 5.143585 6.435954 2.903767 0.000000 16 S 2.672116 5.050986 6.393593 3.019683 1.463998 17 O 1.426877 4.049986 5.854341 2.059656 2.582481 18 H 1.110830 2.613821 4.817167 1.814549 4.110822 19 H 4.026380 5.499164 5.859317 4.530906 2.882780 16 17 18 19 16 S 0.000000 17 O 1.686292 0.000000 18 H 3.547701 1.984733 0.000000 19 H 2.414742 3.611825 4.933153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953230 -0.863310 -0.132259 2 6 0 1.713949 -1.443964 0.129430 3 6 0 0.556572 -0.650014 0.251579 4 6 0 0.662358 0.743279 0.104954 5 6 0 1.917535 1.319210 -0.159698 6 6 0 3.056993 0.525385 -0.275906 7 1 0 -0.806812 -1.508267 1.654395 8 1 0 3.839629 -1.488476 -0.226863 9 1 0 1.639232 -2.524768 0.238351 10 6 0 -0.730304 -1.334706 0.561178 11 6 0 -0.512025 1.682351 0.175605 12 1 0 2.001225 2.399303 -0.278032 13 1 0 4.023237 0.982373 -0.480585 14 1 0 -0.734574 2.102734 -0.829690 15 8 0 -2.208361 -0.331011 -1.409950 16 16 0 -2.199377 -0.385984 0.052988 17 8 0 -1.713490 1.101709 0.680892 18 1 0 -0.333417 2.512398 0.891889 19 1 0 -0.773519 -2.334527 0.085902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1433792 0.7385753 0.6170728 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1914198891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000169 0.000051 -0.000015 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780040769511E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011173 0.000002914 0.000001137 2 6 -0.000029417 0.000047016 0.000028663 3 6 0.000326493 0.000015705 0.000064887 4 6 -0.000321317 -0.000230205 0.000041384 5 6 0.000027439 0.000016705 -0.000047257 6 6 0.000039390 -0.000010899 -0.000028668 7 1 0.000007341 0.000009120 0.000065672 8 1 -0.000002905 -0.000002537 0.000009863 9 1 -0.000000940 0.000008663 -0.000017957 10 6 0.000329109 -0.000413363 0.000047684 11 6 0.000197267 -0.000030554 -0.000194189 12 1 0.000019008 0.000023211 -0.000017711 13 1 -0.000001531 0.000010692 0.000012643 14 1 0.000001583 0.000019871 0.000109891 15 8 0.000046803 0.000023429 0.000093632 16 16 -0.000712240 0.000163370 -0.000306084 17 8 -0.000041755 0.000356079 0.000106927 18 1 0.000024027 0.000161733 0.000008513 19 1 0.000102820 -0.000170947 0.000020970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712240 RMS 0.000162379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630512 RMS 0.000560327 Search for a local minimum. Step number 42 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 36 37 38 39 40 41 42 DE= -3.64D-06 DEPred=-6.65D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 7.1646D-01 5.0214D-02 Trust test= 5.47D-01 RLast= 1.67D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 -1 1 1 1 1 0 -1 0 1 1 0 1 1 1 0 -1 1 ITU= 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00034 0.01363 0.01776 0.01878 0.01945 Eigenvalues --- 0.02051 0.02095 0.02118 0.02125 0.02157 Eigenvalues --- 0.02545 0.05258 0.05841 0.06894 0.10538 Eigenvalues --- 0.11636 0.13329 0.14700 0.15977 0.15995 Eigenvalues --- 0.16001 0.16381 0.17603 0.19702 0.22005 Eigenvalues --- 0.22631 0.23953 0.25238 0.26845 0.27972 Eigenvalues --- 0.33199 0.34188 0.34800 0.34878 0.34901 Eigenvalues --- 0.34989 0.35068 0.36044 0.37693 0.38515 Eigenvalues --- 0.38692 0.39850 0.40278 0.42511 0.47304 Eigenvalues --- 0.47522 0.50617 0.89896 1.16791 1.23351 Eigenvalues --- 9.35941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-9.36942402D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66461 0.58456 -0.24917 Iteration 1 RMS(Cart)= 0.00937511 RMS(Int)= 0.00004294 Iteration 2 RMS(Cart)= 0.00006307 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00017 0.00005 0.00012 0.00017 2.63324 R2 2.64553 -0.00026 -0.00005 -0.00017 -0.00022 2.64531 R3 2.05753 0.00000 0.00001 -0.00002 0.00000 2.05753 R4 2.66230 0.00003 0.00010 -0.00020 -0.00010 2.66220 R5 2.05762 -0.00001 0.00005 -0.00006 -0.00001 2.05761 R6 2.65502 0.00069 -0.00002 0.00009 0.00007 2.65509 R7 2.81608 -0.00016 0.00004 0.00028 0.00032 2.81640 R8 2.65720 0.00027 -0.00011 0.00004 -0.00007 2.65714 R9 2.84466 0.00084 0.00016 -0.00015 0.00000 2.84467 R10 2.63346 -0.00007 0.00005 0.00014 0.00019 2.63365 R11 2.05938 0.00003 -0.00006 0.00011 0.00006 2.05943 R12 2.05656 0.00000 -0.00001 0.00000 -0.00001 2.05655 R13 2.09675 0.00007 -0.00007 0.00021 0.00014 2.09688 R14 2.09359 0.00014 0.00033 -0.00003 0.00030 2.09389 R15 2.10165 -0.00010 0.00021 -0.00037 -0.00015 2.10150 R16 2.69641 0.00042 -0.00021 0.00035 0.00015 2.69655 R17 2.09916 0.00015 -0.00033 0.00052 0.00019 2.09936 R18 2.76656 -0.00010 0.00029 0.00004 0.00032 2.76688 R19 3.18663 0.00013 -0.00010 0.00085 0.00074 3.18737 A1 2.09275 -0.00008 -0.00003 0.00000 -0.00003 2.09272 A2 2.09569 0.00003 -0.00005 -0.00012 -0.00017 2.09552 A3 2.09475 0.00005 0.00008 0.00012 0.00020 2.09495 A4 2.10843 0.00029 0.00014 0.00006 0.00020 2.10863 A5 2.08687 -0.00015 -0.00014 -0.00015 -0.00030 2.08658 A6 2.08788 -0.00014 0.00000 0.00009 0.00009 2.08797 A7 2.08055 -0.00003 -0.00025 0.00006 -0.00019 2.08036 A8 2.05840 -0.00109 -0.00087 -0.00010 -0.00097 2.05743 A9 2.14402 0.00112 0.00111 0.00005 0.00116 2.14519 A10 2.08637 -0.00060 0.00019 -0.00017 0.00002 2.08639 A11 2.15917 0.00249 -0.00035 0.00040 0.00005 2.15922 A12 2.03725 -0.00188 0.00012 -0.00020 -0.00008 2.03717 A13 2.10861 0.00044 0.00000 0.00013 0.00013 2.10873 A14 2.08856 -0.00020 -0.00004 0.00017 0.00013 2.08869 A15 2.08602 -0.00024 0.00004 -0.00030 -0.00025 2.08576 A16 2.08966 -0.00002 -0.00005 -0.00008 -0.00013 2.08953 A17 2.09629 0.00002 0.00007 0.00018 0.00025 2.09655 A18 2.09723 0.00000 -0.00002 -0.00010 -0.00012 2.09710 A19 1.91359 -0.00001 -0.00063 0.00020 -0.00044 1.91315 A20 1.93821 -0.00018 -0.00096 0.00002 -0.00094 1.93727 A21 1.85337 0.00001 -0.00018 0.00022 0.00004 1.85340 A22 1.92783 -0.00030 -0.00037 0.00051 0.00015 1.92797 A23 2.00388 0.00263 -0.00108 -0.00073 -0.00181 2.00207 A24 1.95085 -0.00084 0.00037 0.00037 0.00074 1.95159 A25 1.88118 -0.00098 0.00130 -0.00016 0.00114 1.88231 A26 1.90985 0.00012 0.00016 -0.00034 -0.00018 1.90967 A27 1.78351 -0.00070 -0.00029 0.00030 0.00001 1.78352 A28 1.91849 -0.00005 -0.00120 -0.00043 -0.00163 1.91686 A29 2.05982 0.00118 -0.00212 -0.00058 -0.00270 2.05712 D1 0.00070 0.00001 0.00021 -0.00021 0.00000 0.00069 D2 3.13967 0.00001 0.00025 -0.00047 -0.00022 3.13945 D3 -3.13886 0.00000 0.00004 -0.00001 0.00003 -3.13883 D4 0.00011 -0.00001 0.00008 -0.00027 -0.00018 -0.00008 D5 -0.00308 0.00000 -0.00016 0.00042 0.00025 -0.00282 D6 -3.14132 -0.00002 -0.00005 -0.00003 -0.00008 -3.14140 D7 3.13649 0.00001 0.00000 0.00022 0.00022 3.13670 D8 -0.00176 -0.00001 0.00012 -0.00023 -0.00012 -0.00188 D9 0.00109 0.00000 -0.00004 -0.00032 -0.00035 0.00073 D10 -3.11893 0.00002 0.00064 -0.00105 -0.00041 -3.11933 D11 -3.13788 0.00000 -0.00008 -0.00006 -0.00013 -3.13802 D12 0.02529 0.00002 0.00060 -0.00079 -0.00019 0.02510 D13 -0.00049 -0.00002 -0.00018 0.00063 0.00045 -0.00004 D14 3.10947 0.00004 -0.00169 0.00192 0.00023 3.10969 D15 3.11841 -0.00007 -0.00091 0.00140 0.00048 3.11889 D16 -0.05482 -0.00001 -0.00242 0.00268 0.00026 -0.05456 D17 1.44602 -0.00002 -0.01004 -0.00307 -0.01310 1.43292 D18 -0.59668 0.00009 -0.00885 -0.00347 -0.01232 -0.60900 D19 -1.67315 0.00002 -0.00932 -0.00382 -0.01314 -1.68629 D20 2.56734 0.00013 -0.00813 -0.00423 -0.01236 2.55498 D21 -0.00191 0.00004 0.00023 -0.00043 -0.00021 -0.00211 D22 3.13705 0.00005 0.00003 0.00002 0.00005 3.13710 D23 -3.11403 -0.00010 0.00164 -0.00164 0.00000 -3.11403 D24 0.02492 -0.00009 0.00144 -0.00118 0.00026 0.02517 D25 -1.91111 -0.00051 0.01280 0.00176 0.01456 -1.89655 D26 0.22017 -0.00012 0.01345 0.00141 0.01485 0.23503 D27 2.24118 0.00014 0.01261 0.00157 0.01418 2.25536 D28 1.19967 -0.00042 0.01133 0.00301 0.01434 1.21401 D29 -2.95224 -0.00004 0.01198 0.00266 0.01464 -2.93760 D30 -0.93123 0.00022 0.01114 0.00282 0.01396 -0.91727 D31 0.00370 -0.00002 -0.00005 -0.00010 -0.00015 0.00355 D32 -3.14124 0.00000 -0.00017 0.00035 0.00019 -3.14106 D33 -3.13526 -0.00003 0.00015 -0.00055 -0.00041 -3.13566 D34 0.00299 -0.00001 0.00003 -0.00011 -0.00007 0.00292 D35 -0.83098 -0.00081 -0.01253 -0.00304 -0.01557 -0.84655 D36 1.32537 -0.00014 -0.01276 -0.00300 -0.01576 1.30961 D37 -2.94627 -0.00071 -0.01221 -0.00331 -0.01552 -2.96179 D38 -0.88744 0.00008 0.00245 0.00159 0.00404 -0.88339 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.032946 0.001800 NO RMS Displacement 0.009401 0.001200 NO Predicted change in Energy=-3.530284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763902 -1.066541 0.044668 2 6 0 1.516439 -1.419798 0.555312 3 6 0 0.457193 -0.491322 0.579319 4 6 0 0.670047 0.804335 0.079290 5 6 0 1.932294 1.150457 -0.434553 6 6 0 2.974517 0.225363 -0.451488 7 1 0 -0.799042 -0.839084 2.271581 8 1 0 3.573261 -1.794685 0.029697 9 1 0 1.358361 -2.426870 0.937918 10 6 0 -0.840650 -0.929621 1.166441 11 6 0 -0.398729 1.862685 0.018963 12 1 0 2.098542 2.153535 -0.826815 13 1 0 3.947297 0.505029 -0.851283 14 1 0 -0.709157 2.042216 -1.033696 15 8 0 -2.459896 -0.243387 -0.831601 16 16 0 -2.270295 0.045883 0.591132 17 8 0 -1.571695 1.569802 0.776965 18 1 0 -0.059291 2.818553 0.472027 19 1 0 -1.032733 -1.999419 0.951074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.436726 1.408775 0.000000 4 C 2.808132 2.426879 1.405012 0.000000 5 C 2.415845 2.785495 2.428847 1.406096 0.000000 6 C 1.399837 2.417889 2.813026 2.434649 1.393669 7 H 4.207784 2.940113 2.136075 3.108888 4.329161 8 H 1.088798 2.155766 3.422093 3.896924 3.403258 9 H 2.150334 1.088839 2.164959 3.413459 3.874319 10 C 3.777554 2.483872 1.490374 2.543758 3.818262 11 C 4.310831 3.837999 2.566700 1.505333 2.479237 12 H 3.401629 3.875284 3.415626 2.163785 1.089804 13 H 2.161709 3.404781 3.901302 3.419930 2.156496 14 H 4.784284 4.411776 3.221956 2.161779 2.851574 15 O 5.360363 4.372495 3.249857 3.424030 4.625125 16 S 5.184520 4.060648 2.779914 3.079422 4.464736 17 O 5.126790 4.303884 2.898911 2.469433 3.731162 18 H 4.821516 4.522553 3.351647 2.177901 2.751517 19 H 4.013261 2.644025 2.152310 3.394186 4.542364 6 7 8 9 10 6 C 0.000000 7 H 4.773667 0.000000 8 H 2.161163 5.005622 0.000000 9 H 3.402462 2.992342 2.475945 0.000000 10 C 4.301997 1.109623 4.639303 2.670136 0.000000 11 C 3.779013 3.540352 5.399368 4.725688 3.051061 12 H 2.150826 5.191514 4.300797 4.964097 4.702953 13 H 1.088279 5.838378 2.490927 4.301147 5.390164 14 H 4.148419 4.385752 5.847369 5.304208 3.699960 15 O 5.467820 3.569738 6.288668 4.741085 2.661775 16 S 5.350451 2.402428 6.152239 4.404760 1.823863 17 O 4.897414 2.938299 6.192638 4.958279 2.633104 18 H 4.096524 4.142938 5.888384 5.453555 3.891213 19 H 4.793212 1.773338 4.701705 2.429037 1.108037 11 12 13 14 15 11 C 0.000000 12 H 2.652602 0.000000 13 H 4.635569 2.477108 0.000000 14 H 1.112064 2.817510 4.907014 0.000000 15 O 3.067149 5.150205 6.450785 2.886158 0.000000 16 S 2.670376 5.053663 6.399205 3.010409 1.464169 17 O 1.426954 4.047653 5.851855 2.060495 2.581480 18 H 1.110931 2.604896 4.812098 1.814449 4.103391 19 H 4.023262 5.496617 5.858451 4.514291 2.880689 16 17 18 19 16 S 0.000000 17 O 1.686685 0.000000 18 H 3.548299 1.984876 0.000000 19 H 2.417514 3.613881 4.938616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957067 -0.861327 -0.130770 2 6 0 1.717566 -1.443925 0.125990 3 6 0 0.558692 -0.651847 0.245462 4 6 0 0.663292 0.741860 0.101592 5 6 0 1.918552 1.319737 -0.158191 6 6 0 3.059533 0.527584 -0.272083 7 1 0 -0.801062 -1.528086 1.640486 8 1 0 3.844439 -1.485416 -0.223315 9 1 0 1.644113 -2.525013 0.232875 10 6 0 -0.727767 -1.340250 0.549336 11 6 0 -0.512397 1.679466 0.169984 12 1 0 2.001458 2.400156 -0.274355 13 1 0 4.025760 0.986340 -0.472828 14 1 0 -0.741621 2.089788 -0.837874 15 8 0 -2.221848 -0.322276 -1.404250 16 16 0 -2.202088 -0.385336 0.058427 17 8 0 -1.708594 1.099393 0.688468 18 1 0 -0.332073 2.516868 0.877380 19 1 0 -0.771301 -2.333981 0.061126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1480132 0.7370883 0.6157928 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1298172964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001183 -0.000543 -0.000022 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780068155067E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060747 -0.000051837 0.000028440 2 6 0.000056832 0.000012843 -0.000004900 3 6 0.000076385 0.000073549 0.000059940 4 6 -0.000254210 -0.000201463 0.000018753 5 6 0.000090027 -0.000006812 -0.000039631 6 6 -0.000001406 0.000071287 -0.000030566 7 1 -0.000049143 0.000025372 -0.000050629 8 1 0.000004668 0.000005104 0.000006461 9 1 -0.000009809 0.000006665 -0.000004618 10 6 -0.000235662 0.000049404 -0.000124290 11 6 0.000174636 -0.000026518 -0.000096315 12 1 0.000002249 0.000010991 -0.000013478 13 1 -0.000002910 -0.000003197 0.000008916 14 1 0.000001354 0.000035676 0.000062082 15 8 0.000032765 0.000022836 0.000215879 16 16 0.000255163 -0.000359520 -0.000095995 17 8 -0.000088999 0.000237980 0.000081613 18 1 0.000000362 0.000082780 -0.000003739 19 1 0.000008447 0.000014862 -0.000017923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359520 RMS 0.000102814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076532 RMS 0.000215321 Search for a local minimum. Step number 43 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 37 38 39 40 41 42 43 DE= -2.74D-06 DEPred=-3.53D-06 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 7.1646D-01 1.5493D-01 Trust test= 7.76D-01 RLast= 5.16D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 1 -1 1 1 1 1 0 -1 0 1 1 0 1 1 1 0 -1 ITU= 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00066 0.01227 0.01774 0.01891 0.01914 Eigenvalues --- 0.02039 0.02093 0.02099 0.02140 0.02146 Eigenvalues --- 0.02545 0.05333 0.05840 0.06904 0.10604 Eigenvalues --- 0.10955 0.13121 0.14670 0.15904 0.15995 Eigenvalues --- 0.16000 0.16339 0.17491 0.19125 0.21990 Eigenvalues --- 0.22629 0.22903 0.25207 0.26051 0.28067 Eigenvalues --- 0.32302 0.34255 0.34801 0.34876 0.34894 Eigenvalues --- 0.34959 0.35067 0.35687 0.37666 0.38127 Eigenvalues --- 0.39108 0.39751 0.40306 0.42057 0.47304 Eigenvalues --- 0.47790 0.50411 0.89635 1.14131 1.24825 Eigenvalues --- 9.61791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-1.60008216D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10966 0.11142 -0.28264 0.06156 Iteration 1 RMS(Cart)= 0.00127139 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00001 0.00014 -0.00002 0.00012 2.63336 R2 2.64531 0.00012 -0.00014 0.00005 -0.00010 2.64521 R3 2.05753 0.00000 -0.00001 0.00001 0.00000 2.05753 R4 2.66220 -0.00002 -0.00015 -0.00001 -0.00016 2.66204 R5 2.05761 -0.00001 -0.00003 0.00002 -0.00002 2.05759 R6 2.65509 -0.00025 0.00016 -0.00013 0.00003 2.65512 R7 2.81640 0.00014 0.00004 0.00002 0.00005 2.81645 R8 2.65714 0.00004 -0.00013 0.00014 0.00001 2.65714 R9 2.84467 -0.00028 -0.00011 -0.00004 -0.00015 2.84452 R10 2.63365 -0.00001 0.00013 -0.00002 0.00011 2.63377 R11 2.05943 0.00002 0.00005 0.00001 0.00006 2.05949 R12 2.05655 -0.00001 0.00001 -0.00002 -0.00001 2.05654 R13 2.09688 -0.00005 0.00009 -0.00007 0.00001 2.09690 R14 2.09389 -0.00001 -0.00015 0.00017 0.00001 2.09390 R15 2.10150 -0.00005 -0.00014 -0.00006 -0.00021 2.10129 R16 2.69655 -0.00004 0.00008 0.00021 0.00029 2.69684 R17 2.09936 0.00007 0.00021 -0.00001 0.00020 2.09956 R18 2.76688 -0.00022 0.00006 -0.00012 -0.00006 2.76682 R19 3.18737 0.00017 0.00014 0.00030 0.00044 3.18782 A1 2.09272 0.00004 -0.00001 -0.00001 -0.00002 2.09270 A2 2.09552 -0.00001 -0.00007 -0.00005 -0.00012 2.09540 A3 2.09495 -0.00002 0.00008 0.00006 0.00013 2.09508 A4 2.10863 -0.00006 -0.00004 0.00009 0.00005 2.10868 A5 2.08658 0.00004 -0.00006 -0.00005 -0.00011 2.08647 A6 2.08797 0.00002 0.00011 -0.00005 0.00006 2.08803 A7 2.08036 0.00001 0.00011 -0.00006 0.00005 2.08041 A8 2.05743 0.00032 0.00011 -0.00019 -0.00007 2.05735 A9 2.14519 -0.00032 -0.00022 0.00026 0.00004 2.14523 A10 2.08639 0.00017 -0.00012 0.00001 -0.00011 2.08628 A11 2.15922 -0.00066 -0.00001 0.00041 0.00040 2.15961 A12 2.03717 0.00049 0.00015 -0.00041 -0.00026 2.03690 A13 2.10873 -0.00013 0.00006 0.00004 0.00010 2.10883 A14 2.08869 0.00007 0.00010 0.00000 0.00010 2.08879 A15 2.08576 0.00006 -0.00016 -0.00004 -0.00020 2.08556 A16 2.08953 -0.00001 0.00001 -0.00008 -0.00007 2.08946 A17 2.09655 0.00000 0.00009 0.00008 0.00017 2.09671 A18 2.09710 0.00001 -0.00010 0.00000 -0.00010 2.09701 A19 1.91315 0.00008 0.00013 -0.00019 -0.00006 1.91308 A20 1.93727 -0.00003 0.00019 -0.00074 -0.00055 1.93672 A21 1.85340 0.00001 0.00012 -0.00012 0.00000 1.85341 A22 1.92797 0.00010 0.00035 0.00026 0.00061 1.92858 A23 2.00207 -0.00108 0.00008 -0.00026 -0.00018 2.00189 A24 1.95159 0.00045 -0.00017 0.00022 0.00005 1.95164 A25 1.88231 0.00045 -0.00021 0.00004 -0.00017 1.88214 A26 1.90967 -0.00010 -0.00008 -0.00023 -0.00031 1.90936 A27 1.78352 0.00020 0.00001 -0.00008 -0.00007 1.78345 A28 1.91686 0.00005 0.00022 -0.00034 -0.00012 1.91673 A29 2.05712 -0.00064 0.00000 -0.00027 -0.00027 2.05685 D1 0.00069 -0.00002 0.00003 -0.00025 -0.00022 0.00047 D2 3.13945 -0.00005 0.00002 -0.00031 -0.00029 3.13916 D3 -3.13883 0.00000 0.00010 -0.00033 -0.00023 -3.13906 D4 -0.00008 -0.00003 0.00010 -0.00040 -0.00030 -0.00038 D5 -0.00282 0.00002 0.00021 0.00015 0.00035 -0.00247 D6 -3.14140 0.00002 0.00018 0.00009 0.00027 -3.14113 D7 3.13670 0.00000 0.00013 0.00023 0.00036 3.13706 D8 -0.00188 -0.00001 0.00010 0.00017 0.00028 -0.00160 D9 0.00073 -0.00002 -0.00032 0.00009 -0.00024 0.00050 D10 -3.11933 -0.00012 -0.00052 -0.00076 -0.00128 -3.12062 D11 -3.13802 0.00001 -0.00032 0.00016 -0.00017 -3.13818 D12 0.02510 -0.00008 -0.00052 -0.00069 -0.00121 0.02389 D13 -0.00004 0.00007 0.00039 0.00017 0.00055 0.00052 D14 3.10969 0.00006 0.00109 0.00038 0.00146 3.11116 D15 3.11889 0.00017 0.00060 0.00105 0.00165 3.12055 D16 -0.05456 0.00017 0.00130 0.00126 0.00256 -0.05200 D17 1.43292 0.00009 0.00037 -0.00212 -0.00175 1.43117 D18 -0.60900 0.00004 0.00003 -0.00141 -0.00138 -0.61038 D19 -1.68629 -0.00001 0.00016 -0.00299 -0.00284 -1.68913 D20 2.55498 -0.00006 -0.00018 -0.00229 -0.00247 2.55251 D21 -0.00211 -0.00006 -0.00016 -0.00027 -0.00043 -0.00254 D22 3.13710 -0.00003 -0.00007 -0.00041 -0.00048 3.13662 D23 -3.11403 -0.00004 -0.00081 -0.00048 -0.00129 -3.11532 D24 0.02517 0.00000 -0.00072 -0.00061 -0.00134 0.02384 D25 -1.89655 0.00026 -0.00197 0.00059 -0.00139 -1.89794 D26 0.23503 0.00016 -0.00193 0.00065 -0.00128 0.23375 D27 2.25536 0.00001 -0.00199 0.00054 -0.00145 2.25391 D28 1.21401 0.00025 -0.00129 0.00079 -0.00050 1.21351 D29 -2.93760 0.00015 -0.00125 0.00086 -0.00039 -2.93799 D30 -0.91727 0.00000 -0.00131 0.00075 -0.00057 -0.91783 D31 0.00355 0.00002 -0.00014 0.00011 -0.00003 0.00352 D32 -3.14106 0.00003 -0.00011 0.00017 0.00005 -3.14100 D33 -3.13566 -0.00001 -0.00023 0.00025 0.00002 -3.13564 D34 0.00292 -0.00001 -0.00020 0.00030 0.00010 0.00302 D35 -0.84655 0.00049 0.00136 -0.00036 0.00100 -0.84556 D36 1.30961 0.00023 0.00170 -0.00017 0.00153 1.31114 D37 -2.96179 0.00038 0.00152 -0.00044 0.00108 -2.96071 D38 -0.88339 0.00003 -0.00003 -0.00120 -0.00122 -0.88462 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.005157 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-6.596639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764118 -1.066260 0.045514 2 6 0 1.516655 -1.419400 0.556413 3 6 0 0.457222 -0.491246 0.579646 4 6 0 0.669763 0.804188 0.078861 5 6 0 1.931851 1.150045 -0.435563 6 6 0 2.974355 0.225167 -0.451900 7 1 0 -0.799674 -0.841413 2.270902 8 1 0 3.573629 -1.794255 0.031417 9 1 0 1.358881 -2.426236 0.939741 10 6 0 -0.841008 -0.930070 1.165592 11 6 0 -0.398411 1.863067 0.019149 12 1 0 2.097945 2.152769 -0.828877 13 1 0 3.946941 0.504834 -0.852148 14 1 0 -0.709242 2.043734 -1.033081 15 8 0 -2.460450 -0.242903 -0.830913 16 16 0 -2.269580 0.045819 0.591730 17 8 0 -1.571432 1.570229 0.777369 18 1 0 -0.058480 2.818626 0.472755 19 1 0 -1.032715 -1.999563 0.948345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393517 0.000000 3 C 2.436741 1.408691 0.000000 4 C 2.808204 2.426856 1.405030 0.000000 5 C 2.415805 2.785400 2.428789 1.406099 0.000000 6 C 1.399787 2.417888 2.813057 2.434772 1.393729 7 H 4.207556 2.939205 2.136060 3.110032 4.330369 8 H 1.088799 2.155755 3.422044 3.896998 3.403293 9 H 2.150318 1.088830 2.164912 3.413450 3.874215 10 C 3.777573 2.483771 1.490403 2.543829 3.818288 11 C 4.310829 3.838063 2.566915 1.505253 2.478969 12 H 3.401543 3.875218 3.415658 2.163876 1.089834 13 H 2.161760 3.404851 3.901326 3.419983 2.156484 14 H 4.785359 4.412982 3.222988 2.162069 2.851505 15 O 5.361171 4.373350 3.250255 3.423788 4.624816 16 S 5.183935 4.060011 2.779214 3.078619 4.463930 17 O 5.126761 4.303834 2.899002 2.469350 3.731053 18 H 4.820989 4.522048 3.351511 2.177946 2.751476 19 H 4.012742 2.643764 2.151946 3.393443 4.541353 6 7 8 9 10 6 C 0.000000 7 H 4.774362 0.000000 8 H 2.161201 5.004896 0.000000 9 H 3.402404 2.990487 2.475796 0.000000 10 C 4.302074 1.109630 4.639202 2.670025 0.000000 11 C 3.778909 3.541980 5.399376 4.725853 3.051531 12 H 2.150780 5.193260 4.300784 4.964021 4.703110 13 H 1.088272 5.839194 2.491156 4.301174 5.390239 14 H 4.148957 4.387318 5.848615 5.305638 3.700681 15 O 5.468075 3.568984 6.289707 4.742304 2.660982 16 S 5.349783 2.401546 6.151659 4.404304 1.822771 17 O 4.897395 2.939774 6.192564 4.958309 2.633578 18 H 4.096230 4.144707 5.887755 5.453033 3.891670 19 H 4.792360 1.773352 4.701204 2.429373 1.108045 11 12 13 14 15 11 C 0.000000 12 H 2.652332 0.000000 13 H 4.635303 2.476896 0.000000 14 H 1.111955 2.816715 4.907238 0.000000 15 O 3.067527 5.149584 6.450908 2.887267 0.000000 16 S 2.670489 5.052982 6.398485 3.011035 1.464140 17 O 1.427106 4.047679 5.851738 2.060415 2.581545 18 H 1.111038 2.605336 4.811693 1.814247 4.103898 19 H 4.023140 5.495581 5.857538 4.514304 2.879243 16 17 18 19 16 S 0.000000 17 O 1.686919 0.000000 18 H 3.548461 1.985022 0.000000 19 H 2.416733 3.614258 4.938650 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957156 -0.861134 -0.130143 2 6 0 1.717618 -1.443805 0.126624 3 6 0 0.558638 -0.651934 0.245433 4 6 0 0.662992 0.741772 0.101199 5 6 0 1.918178 1.319647 -0.158960 6 6 0 3.059387 0.527650 -0.272374 7 1 0 -0.801452 -1.530789 1.638459 8 1 0 3.844603 -1.485228 -0.221938 9 1 0 1.644397 -2.524857 0.233943 10 6 0 -0.728030 -1.340718 0.547697 11 6 0 -0.512256 1.679727 0.170611 12 1 0 2.001046 2.400017 -0.275887 13 1 0 4.025463 0.986599 -0.473370 14 1 0 -0.742002 2.091317 -0.836491 15 8 0 -2.222467 -0.321668 -1.403974 16 16 0 -2.201470 -0.385589 0.058620 17 8 0 -1.708548 1.099432 0.689047 18 1 0 -0.331530 2.516516 0.878797 19 1 0 -0.770990 -2.333491 0.057472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1479597 0.7371840 0.6158257 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1327870764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000021 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780077889335E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087045 -0.000075435 0.000054530 2 6 0.000131486 -0.000006228 -0.000019667 3 6 0.000051763 0.000109341 -0.000016355 4 6 -0.000160177 -0.000166933 0.000028205 5 6 0.000129497 -0.000021449 -0.000047948 6 6 -0.000040172 0.000104342 -0.000028792 7 1 -0.000038076 0.000009427 -0.000013008 8 1 0.000007437 0.000010026 -0.000001981 9 1 -0.000012270 0.000000984 0.000000234 10 6 0.000062289 -0.000042918 -0.000007067 11 6 0.000046157 0.000005040 0.000013473 12 1 -0.000010526 0.000004531 0.000000200 13 1 0.000001243 -0.000012560 0.000008864 14 1 0.000007932 0.000011493 0.000017688 15 8 0.000043886 0.000019110 0.000154327 16 16 -0.000115878 -0.000086545 -0.000146979 17 8 -0.000002074 0.000138283 0.000026116 18 1 -0.000000606 0.000034951 -0.000014397 19 1 -0.000014865 -0.000035461 -0.000007444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166933 RMS 0.000064677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261251 RMS 0.000061427 Search for a local minimum. Step number 44 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 37 38 39 40 41 42 43 44 DE= -9.73D-07 DEPred=-6.60D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.27D-03 DXMaxT set to 4.26D-01 ITU= 0 1 1 1 1 -1 1 1 1 1 0 -1 0 1 1 0 1 1 1 0 ITU= -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00068 0.00948 0.01772 0.01853 0.01939 Eigenvalues --- 0.02051 0.02095 0.02114 0.02126 0.02158 Eigenvalues --- 0.02701 0.05395 0.05845 0.06995 0.10390 Eigenvalues --- 0.11176 0.13319 0.15062 0.15946 0.16000 Eigenvalues --- 0.16005 0.16343 0.17790 0.19151 0.21959 Eigenvalues --- 0.22648 0.23163 0.24696 0.25759 0.28023 Eigenvalues --- 0.30591 0.34234 0.34669 0.34803 0.34879 Eigenvalues --- 0.34925 0.35061 0.35188 0.37345 0.37703 Eigenvalues --- 0.39258 0.40076 0.41220 0.42140 0.47307 Eigenvalues --- 0.47643 0.50550 0.88284 1.04135 1.28923 Eigenvalues --- 9.51795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.78480662D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37201 0.05614 -0.29166 -0.22726 0.09076 Iteration 1 RMS(Cart)= 0.00232670 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00009 0.00012 -0.00020 -0.00009 2.63328 R2 2.64521 0.00003 -0.00013 0.00017 0.00004 2.64525 R3 2.05753 0.00000 -0.00001 0.00000 -0.00001 2.05752 R4 2.66204 0.00006 -0.00015 0.00019 0.00004 2.66208 R5 2.05759 0.00000 -0.00003 0.00002 -0.00001 2.05758 R6 2.65512 -0.00002 0.00007 -0.00020 -0.00013 2.65499 R7 2.81645 0.00000 0.00015 0.00001 0.00015 2.81661 R8 2.65714 0.00010 0.00000 0.00018 0.00017 2.65732 R9 2.84452 0.00010 -0.00012 0.00006 -0.00006 2.84445 R10 2.63377 -0.00007 0.00012 -0.00018 -0.00006 2.63370 R11 2.05949 0.00000 0.00007 -0.00002 0.00004 2.05953 R12 2.05654 -0.00001 0.00000 -0.00002 -0.00002 2.05651 R13 2.09690 -0.00001 0.00010 -0.00007 0.00003 2.09692 R14 2.09390 0.00004 0.00000 0.00009 0.00009 2.09399 R15 2.10129 -0.00002 -0.00023 0.00004 -0.00018 2.10111 R16 2.69684 0.00006 0.00025 -0.00007 0.00017 2.69701 R17 2.09956 0.00002 0.00029 -0.00008 0.00020 2.09976 R18 2.76682 -0.00016 0.00002 -0.00015 -0.00013 2.76670 R19 3.18782 0.00009 0.00052 0.00016 0.00068 3.18850 A1 2.09270 0.00000 -0.00001 0.00001 0.00000 2.09269 A2 2.09540 0.00001 -0.00010 0.00010 0.00000 2.09540 A3 2.09508 -0.00001 0.00011 -0.00011 0.00000 2.09509 A4 2.10868 0.00002 0.00005 -0.00001 0.00004 2.10872 A5 2.08647 0.00000 -0.00012 0.00011 -0.00001 2.08646 A6 2.08803 -0.00002 0.00007 -0.00010 -0.00002 2.08800 A7 2.08041 0.00001 0.00003 0.00000 0.00003 2.08044 A8 2.05735 -0.00007 -0.00012 -0.00004 -0.00016 2.05719 A9 2.14523 0.00006 0.00010 0.00003 0.00014 2.14537 A10 2.08628 -0.00006 -0.00011 0.00002 -0.00009 2.08620 A11 2.15961 0.00026 0.00029 0.00008 0.00037 2.15998 A12 2.03690 -0.00020 -0.00016 -0.00010 -0.00025 2.03665 A13 2.10883 0.00004 0.00010 -0.00003 0.00007 2.10890 A14 2.08879 -0.00003 0.00011 -0.00012 -0.00001 2.08878 A15 2.08556 -0.00001 -0.00021 0.00015 -0.00006 2.08550 A16 2.08946 0.00000 -0.00006 0.00001 -0.00005 2.08941 A17 2.09671 -0.00001 0.00015 -0.00013 0.00002 2.09673 A18 2.09701 0.00001 -0.00009 0.00012 0.00003 2.09703 A19 1.91308 0.00006 0.00002 0.00023 0.00026 1.91334 A20 1.93672 0.00001 -0.00025 0.00008 -0.00018 1.93654 A21 1.85341 -0.00001 0.00009 0.00007 0.00016 1.85357 A22 1.92858 -0.00006 0.00045 -0.00006 0.00039 1.92897 A23 2.00189 0.00025 -0.00045 0.00000 -0.00044 2.00145 A24 1.95164 -0.00004 0.00018 0.00005 0.00023 1.95187 A25 1.88214 -0.00006 -0.00005 0.00017 0.00011 1.88225 A26 1.90936 0.00000 -0.00025 -0.00015 -0.00040 1.90896 A27 1.78345 -0.00009 0.00007 -0.00002 0.00006 1.78351 A28 1.91673 0.00000 -0.00030 -0.00007 -0.00036 1.91637 A29 2.05685 0.00011 -0.00051 -0.00032 -0.00083 2.05602 D1 0.00047 0.00000 -0.00015 -0.00007 -0.00022 0.00025 D2 3.13916 -0.00001 -0.00028 -0.00004 -0.00032 3.13884 D3 -3.13906 0.00000 -0.00007 -0.00009 -0.00016 -3.13922 D4 -0.00038 -0.00001 -0.00021 -0.00005 -0.00026 -0.00063 D5 -0.00247 0.00001 0.00031 0.00016 0.00047 -0.00200 D6 -3.14113 0.00000 0.00010 0.00010 0.00021 -3.14093 D7 3.13706 0.00000 0.00024 0.00017 0.00041 3.13747 D8 -0.00160 0.00000 0.00003 0.00012 0.00014 -0.00146 D9 0.00050 -0.00001 -0.00026 -0.00017 -0.00043 0.00007 D10 -3.12062 -0.00003 -0.00092 -0.00010 -0.00102 -3.12164 D11 -3.13818 0.00000 -0.00012 -0.00020 -0.00033 -3.13851 D12 0.02389 -0.00002 -0.00079 -0.00014 -0.00092 0.02297 D13 0.00052 0.00002 0.00050 0.00032 0.00082 0.00133 D14 3.11116 0.00003 0.00132 0.00044 0.00177 3.11292 D15 3.12055 0.00004 0.00119 0.00025 0.00144 3.12199 D16 -0.05200 0.00005 0.00202 0.00037 0.00239 -0.04961 D17 1.43117 0.00004 -0.00267 -0.00110 -0.00378 1.42739 D18 -0.61038 0.00000 -0.00265 -0.00138 -0.00403 -0.61441 D19 -1.68913 0.00002 -0.00336 -0.00103 -0.00439 -1.69352 D20 2.55251 -0.00002 -0.00334 -0.00131 -0.00464 2.54786 D21 -0.00254 -0.00002 -0.00034 -0.00024 -0.00058 -0.00312 D22 3.13662 0.00000 -0.00017 -0.00021 -0.00038 3.13624 D23 -3.11532 -0.00003 -0.00112 -0.00036 -0.00147 -3.11679 D24 0.02384 -0.00002 -0.00095 -0.00033 -0.00128 0.02256 D25 -1.89794 -0.00003 0.00101 0.00029 0.00130 -1.89664 D26 0.23375 0.00003 0.00096 0.00047 0.00143 0.23518 D27 2.25391 0.00005 0.00089 0.00048 0.00137 2.25528 D28 1.21351 -0.00001 0.00182 0.00041 0.00222 1.21573 D29 -2.93799 0.00004 0.00177 0.00059 0.00236 -2.93563 D30 -0.91783 0.00006 0.00170 0.00060 0.00230 -0.91553 D31 0.00352 0.00000 -0.00007 0.00000 -0.00007 0.00345 D32 -3.14100 0.00001 0.00014 0.00005 0.00019 -3.14081 D33 -3.13564 -0.00001 -0.00024 -0.00003 -0.00027 -3.13591 D34 0.00302 0.00000 -0.00002 0.00002 0.00000 0.00302 D35 -0.84556 0.00000 -0.00173 -0.00052 -0.00225 -0.84781 D36 1.31114 0.00004 -0.00150 -0.00046 -0.00196 1.30918 D37 -2.96071 -0.00003 -0.00177 -0.00057 -0.00234 -2.96305 D38 -0.88462 0.00007 0.00040 -0.00002 0.00038 -0.88423 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy=-2.960925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764844 -1.065749 0.046978 2 6 0 1.517369 -1.419038 0.557621 3 6 0 0.457391 -0.491437 0.579485 4 6 0 0.669533 0.803741 0.078068 5 6 0 1.931630 1.149612 -0.436574 6 6 0 2.974557 0.225244 -0.451838 7 1 0 -0.800058 -0.846045 2.269742 8 1 0 3.574783 -1.793284 0.034098 9 1 0 1.359929 -2.425611 0.941760 10 6 0 -0.841238 -0.931092 1.164129 11 6 0 -0.398258 1.862980 0.018720 12 1 0 2.097407 2.152074 -0.830753 13 1 0 3.947107 0.504995 -0.852082 14 1 0 -0.711058 2.042621 -1.032999 15 8 0 -2.463044 -0.239726 -0.828631 16 16 0 -2.269593 0.047133 0.593972 17 8 0 -1.569865 1.571207 0.779707 18 1 0 -0.057308 2.819236 0.470354 19 1 0 -1.033765 -1.999731 0.943196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393472 0.000000 3 C 2.436747 1.408713 0.000000 4 C 2.808254 2.426838 1.404959 0.000000 5 C 2.415759 2.785319 2.428745 1.406191 0.000000 6 C 1.399807 2.417864 2.813074 2.434871 1.393695 7 H 4.206837 2.937711 2.136327 3.112062 4.332311 8 H 1.088795 2.155711 3.422044 3.897044 3.403252 9 H 2.150266 1.088825 2.164912 3.413404 3.874128 10 C 3.777563 2.483741 1.490484 2.543934 3.818426 11 C 4.310854 3.838187 2.567075 1.505219 2.478824 12 H 3.401510 3.875160 3.415637 2.163973 1.089857 13 H 2.161780 3.404819 3.901330 3.420077 2.156462 14 H 4.786461 4.413507 3.222861 2.162249 2.852541 15 O 5.364683 4.376775 3.251937 3.424027 4.625704 16 S 5.184907 4.061041 2.779696 3.078485 4.464052 17 O 5.126415 4.303708 2.899027 2.469049 3.730623 18 H 4.820466 4.522188 3.352220 2.178165 2.750643 19 H 4.013099 2.644647 2.151926 3.392511 4.540452 6 7 8 9 10 6 C 0.000000 7 H 4.775184 0.000000 8 H 2.161217 5.003459 0.000000 9 H 3.402377 2.987325 2.475735 0.000000 10 C 4.302180 1.109644 4.639136 2.669863 0.000000 11 C 3.778821 3.545047 5.399404 4.726017 3.052053 12 H 2.150731 5.195872 4.300751 4.963957 4.703307 13 H 1.088260 5.840092 2.491190 4.301141 5.390334 14 H 4.150225 4.388669 5.849897 5.306012 3.699634 15 O 5.470437 3.568341 6.293902 4.746315 2.660702 16 S 5.350379 2.401146 6.152831 4.405548 1.822691 17 O 4.896947 2.942094 6.192184 4.958277 2.634422 18 H 4.095295 4.150152 5.887083 5.453366 3.893691 19 H 4.792002 1.773508 4.701893 2.431285 1.108092 11 12 13 14 15 11 C 0.000000 12 H 2.652079 0.000000 13 H 4.635151 2.476836 0.000000 14 H 1.111858 2.817864 4.908720 0.000000 15 O 3.066385 5.149604 6.453309 2.884499 0.000000 16 S 2.670226 5.052851 6.399068 3.009658 1.464074 17 O 1.427198 4.047205 5.851199 2.060506 2.581472 18 H 1.111146 2.603993 4.810394 1.813998 4.102704 19 H 4.022320 5.494417 5.857113 4.511109 2.877469 16 17 18 19 16 S 0.000000 17 O 1.687281 0.000000 18 H 3.548808 1.985221 0.000000 19 H 2.416378 3.614655 4.939584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958027 -0.860502 -0.129195 2 6 0 1.718587 -1.443697 0.126612 3 6 0 0.559063 -0.652396 0.244167 4 6 0 0.662838 0.741306 0.100174 5 6 0 1.917985 1.319702 -0.159514 6 6 0 3.059652 0.528290 -0.271989 7 1 0 -0.801084 -1.536558 1.634187 8 1 0 3.845887 -1.484166 -0.219869 9 1 0 1.645803 -2.524758 0.234073 10 6 0 -0.727697 -1.342172 0.544169 11 6 0 -0.512330 1.679246 0.170429 12 1 0 2.000442 2.400106 -0.276631 13 1 0 4.025628 0.987661 -0.472434 14 1 0 -0.743807 2.090165 -0.836443 15 8 0 -2.225095 -0.319260 -1.402825 16 16 0 -2.201645 -0.385707 0.059552 17 8 0 -1.707602 1.098795 0.691290 18 1 0 -0.330841 2.516863 0.877610 19 1 0 -0.770891 -2.332944 0.049829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487866 0.7369596 0.6156225 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234260738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000346 -0.000106 -0.000029 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081181479E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073353 -0.000079079 0.000046614 2 6 0.000115270 -0.000021100 -0.000022254 3 6 -0.000044354 0.000090836 -0.000016042 4 6 -0.000043400 -0.000088517 0.000025977 5 6 0.000112050 -0.000017529 -0.000030652 6 6 -0.000048889 0.000107354 -0.000018188 7 1 -0.000003018 -0.000005830 -0.000021325 8 1 0.000010809 0.000008941 -0.000004910 9 1 -0.000015190 -0.000001960 0.000005468 10 6 0.000079961 -0.000010232 0.000017032 11 6 -0.000030827 0.000021790 0.000078473 12 1 -0.000018649 -0.000004114 0.000005459 13 1 0.000004991 -0.000014632 0.000001557 14 1 0.000006475 -0.000002726 -0.000029050 15 8 0.000026383 0.000009576 0.000072790 16 16 -0.000098485 0.000048112 -0.000079872 17 8 0.000017150 0.000023723 -0.000018024 18 1 -0.000007957 -0.000029466 -0.000014749 19 1 0.000011034 -0.000035149 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115270 RMS 0.000046265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363490 RMS 0.000071372 Search for a local minimum. Step number 45 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 37 38 39 40 41 42 43 44 45 DE= -3.29D-07 DEPred=-2.96D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.13D-02 DXMaxT set to 4.26D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 1 0 -1 0 1 1 0 1 1 1 ITU= 0 -1 1 1 1 0 -1 1 1 1 1 -1 0 -1 1 0 0 1 0 -1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00859 0.01775 0.01848 0.01931 Eigenvalues --- 0.02051 0.02097 0.02112 0.02123 0.02157 Eigenvalues --- 0.02671 0.05326 0.05858 0.07130 0.10356 Eigenvalues --- 0.11243 0.13298 0.15008 0.15966 0.15999 Eigenvalues --- 0.16033 0.16304 0.17991 0.19029 0.21980 Eigenvalues --- 0.22558 0.23307 0.24809 0.25539 0.28059 Eigenvalues --- 0.30014 0.34177 0.34746 0.34822 0.34882 Eigenvalues --- 0.34920 0.35059 0.35125 0.37125 0.37723 Eigenvalues --- 0.39275 0.40068 0.41128 0.43773 0.47296 Eigenvalues --- 0.47327 0.53086 0.87541 0.98809 1.29156 Eigenvalues --- 9.54526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.00971962D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35429 -0.45529 0.05136 -0.02682 0.07647 Iteration 1 RMS(Cart)= 0.00036677 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00008 -0.00012 -0.00009 -0.00021 2.63307 R2 2.64525 0.00003 0.00011 0.00012 0.00023 2.64548 R3 2.05752 0.00000 0.00000 0.00000 0.00001 2.05753 R4 2.66208 0.00007 0.00010 0.00011 0.00021 2.66230 R5 2.05758 0.00001 0.00001 0.00000 0.00001 2.05759 R6 2.65499 0.00001 -0.00013 -0.00010 -0.00023 2.65476 R7 2.81661 -0.00006 0.00003 -0.00008 -0.00005 2.81655 R8 2.65732 0.00007 0.00015 0.00007 0.00022 2.65754 R9 2.84445 0.00011 0.00003 -0.00002 0.00001 2.84446 R10 2.63370 -0.00007 -0.00011 -0.00010 -0.00021 2.63349 R11 2.05953 -0.00001 -0.00001 -0.00001 -0.00001 2.05952 R12 2.05651 0.00000 -0.00001 0.00001 0.00000 2.05651 R13 2.09692 -0.00002 -0.00003 -0.00003 -0.00006 2.09686 R14 2.09399 0.00003 0.00007 -0.00005 0.00003 2.09402 R15 2.10111 0.00003 0.00000 0.00003 0.00003 2.10114 R16 2.69701 0.00002 0.00002 -0.00009 -0.00007 2.69695 R17 2.09976 -0.00003 -0.00002 -0.00003 -0.00004 2.09972 R18 2.76670 -0.00008 -0.00011 -0.00004 -0.00015 2.76655 R19 3.18850 -0.00002 0.00014 0.00001 0.00016 3.18866 A1 2.09269 -0.00001 0.00001 -0.00001 0.00000 2.09270 A2 2.09540 0.00002 0.00006 0.00010 0.00016 2.09556 A3 2.09509 -0.00001 -0.00006 -0.00010 -0.00016 2.09492 A4 2.10872 0.00002 0.00002 -0.00003 -0.00002 2.10870 A5 2.08646 0.00000 0.00006 0.00011 0.00017 2.08663 A6 2.08800 -0.00003 -0.00007 -0.00008 -0.00015 2.08785 A7 2.08044 0.00000 -0.00002 0.00003 0.00001 2.08045 A8 2.05719 -0.00013 0.00000 -0.00008 -0.00008 2.05711 A9 2.14537 0.00012 0.00003 0.00004 0.00007 2.14544 A10 2.08620 -0.00006 0.00002 0.00000 0.00002 2.08621 A11 2.15998 0.00027 0.00014 -0.00004 0.00010 2.16008 A12 2.03665 -0.00021 -0.00016 0.00004 -0.00012 2.03653 A13 2.10890 0.00004 -0.00001 -0.00001 -0.00003 2.10888 A14 2.08878 -0.00004 -0.00006 -0.00008 -0.00014 2.08864 A15 2.08550 0.00000 0.00008 0.00009 0.00017 2.08567 A16 2.08941 0.00000 -0.00001 0.00002 0.00001 2.08942 A17 2.09673 -0.00002 -0.00006 -0.00010 -0.00017 2.09657 A18 2.09703 0.00001 0.00008 0.00008 0.00016 2.09719 A19 1.91334 0.00001 0.00011 -0.00010 0.00001 1.91335 A20 1.93654 -0.00002 0.00001 -0.00012 -0.00011 1.93643 A21 1.85357 0.00000 0.00002 -0.00004 -0.00003 1.85354 A22 1.92897 -0.00007 -0.00006 0.00001 -0.00005 1.92892 A23 2.00145 0.00036 -0.00006 0.00008 0.00002 2.00147 A24 1.95187 -0.00011 0.00013 -0.00012 0.00001 1.95188 A25 1.88225 -0.00011 0.00001 0.00008 0.00009 1.88234 A26 1.90896 0.00003 -0.00009 -0.00001 -0.00010 1.90886 A27 1.78351 -0.00010 0.00006 -0.00004 0.00002 1.78353 A28 1.91637 -0.00001 -0.00009 0.00010 0.00001 1.91639 A29 2.05602 0.00018 0.00000 -0.00015 -0.00015 2.05587 D1 0.00025 0.00000 -0.00010 0.00008 -0.00002 0.00023 D2 3.13884 0.00000 -0.00013 0.00007 -0.00007 3.13877 D3 -3.13922 0.00000 -0.00009 0.00008 -0.00002 -3.13923 D4 -0.00063 0.00000 -0.00013 0.00006 -0.00007 -0.00070 D5 -0.00200 0.00000 0.00004 0.00004 0.00009 -0.00191 D6 -3.14093 0.00000 -0.00005 0.00015 0.00010 -3.14082 D7 3.13747 0.00000 0.00004 0.00005 0.00009 3.13756 D8 -0.00146 0.00000 -0.00005 0.00015 0.00010 -0.00136 D9 0.00007 0.00000 0.00005 -0.00018 -0.00013 -0.00005 D10 -3.12164 0.00000 -0.00003 -0.00023 -0.00026 -3.12190 D11 -3.13851 0.00000 0.00009 -0.00016 -0.00007 -3.13858 D12 0.02297 0.00000 0.00000 -0.00021 -0.00021 0.02275 D13 0.00133 0.00000 0.00005 0.00015 0.00020 0.00153 D14 3.11292 0.00001 0.00011 0.00022 0.00033 3.11325 D15 3.12199 0.00000 0.00014 0.00020 0.00034 3.12233 D16 -0.04961 0.00000 0.00020 0.00027 0.00047 -0.04914 D17 1.42739 0.00000 -0.00014 -0.00042 -0.00056 1.42683 D18 -0.61441 0.00001 -0.00023 -0.00023 -0.00046 -0.61487 D19 -1.69352 0.00000 -0.00023 -0.00047 -0.00070 -1.69422 D20 2.54786 0.00002 -0.00032 -0.00029 -0.00061 2.54725 D21 -0.00312 0.00000 -0.00011 -0.00003 -0.00013 -0.00325 D22 3.13624 0.00000 -0.00005 -0.00009 -0.00014 3.13609 D23 -3.11679 -0.00001 -0.00017 -0.00009 -0.00026 -3.11705 D24 0.02256 -0.00001 -0.00011 -0.00016 -0.00027 0.02229 D25 -1.89664 -0.00006 0.00010 -0.00010 0.00000 -1.89664 D26 0.23518 0.00000 0.00003 0.00007 0.00010 0.23528 D27 2.25528 0.00003 0.00017 -0.00001 0.00015 2.25543 D28 1.21573 -0.00006 0.00016 -0.00004 0.00013 1.21586 D29 -2.93563 0.00001 0.00009 0.00013 0.00022 -2.93541 D30 -0.91553 0.00004 0.00023 0.00005 0.00028 -0.91525 D31 0.00345 0.00000 0.00006 -0.00007 -0.00001 0.00344 D32 -3.14081 0.00000 0.00015 -0.00018 -0.00003 -3.14084 D33 -3.13591 0.00000 0.00000 0.00000 0.00000 -3.13591 D34 0.00302 0.00000 0.00009 -0.00011 -0.00001 0.00300 D35 -0.84781 -0.00008 -0.00011 -0.00015 -0.00026 -0.84807 D36 1.30918 -0.00001 -0.00022 -0.00002 -0.00024 1.30893 D37 -2.96305 -0.00007 -0.00028 -0.00002 -0.00031 -2.96336 D38 -0.88423 0.00004 -0.00002 0.00020 0.00018 -0.88405 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-8.230959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3998 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.405 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4062 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3937 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4272 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4641 -DE/DX = -0.0001 ! ! R19 R(16,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9026 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0577 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0396 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8207 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5453 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6338 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2005 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8685 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 122.9205 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.5302 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 123.7576 -DE/DX = 0.0003 ! ! A12 A(5,4,11) 116.6913 -DE/DX = -0.0002 ! ! A13 A(4,5,6) 120.8312 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6783 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7146 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.134 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1512 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6264 -DE/DX = 0.0 ! ! A20 A(3,10,19) 110.9558 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.2016 -DE/DX = 0.0 ! ! A22 A(4,11,14) 110.522 -DE/DX = -0.0001 ! ! A23 A(4,11,17) 114.6745 -DE/DX = 0.0004 ! ! A24 A(4,11,18) 111.8338 -DE/DX = -0.0001 ! ! A25 A(14,11,17) 107.8452 -DE/DX = -0.0001 ! ! A26 A(14,11,18) 109.3751 -DE/DX = 0.0 ! ! A27 A(17,11,18) 102.1873 -DE/DX = -0.0001 ! ! A28 A(15,16,17) 109.8 -DE/DX = 0.0 ! ! A29 A(11,17,16) 117.8013 -DE/DX = 0.0002 ! ! D1 D(6,1,2,3) 0.0144 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.842 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8639 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0362 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1143 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9618 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7639 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0835 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8566 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8233 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.316 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0764 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3574 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8766 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8424 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7835 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -35.203 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -97.0317 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 145.9817 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1785 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6931 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.5789 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2927 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -108.6696 -DE/DX = -0.0001 ! ! D26 D(3,4,11,17) 13.4748 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 129.2181 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 69.6563 -DE/DX = -0.0001 ! ! D29 D(5,4,11,17) -168.1992 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -52.456 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1974 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9552 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.6744 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D35 D(4,11,17,16) -48.5759 -DE/DX = -0.0001 ! ! D36 D(14,11,17,16) 75.0103 -DE/DX = 0.0 ! ! D37 D(18,11,17,16) -169.7703 -DE/DX = -0.0001 ! ! D38 D(15,16,17,11) -50.6629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764844 -1.065749 0.046978 2 6 0 1.517369 -1.419038 0.557621 3 6 0 0.457391 -0.491437 0.579485 4 6 0 0.669533 0.803741 0.078068 5 6 0 1.931630 1.149612 -0.436574 6 6 0 2.974557 0.225244 -0.451838 7 1 0 -0.800058 -0.846045 2.269742 8 1 0 3.574783 -1.793284 0.034098 9 1 0 1.359929 -2.425611 0.941760 10 6 0 -0.841238 -0.931092 1.164129 11 6 0 -0.398258 1.862980 0.018720 12 1 0 2.097407 2.152074 -0.830753 13 1 0 3.947107 0.504995 -0.852082 14 1 0 -0.711058 2.042621 -1.032999 15 8 0 -2.463044 -0.239726 -0.828631 16 16 0 -2.269593 0.047133 0.593972 17 8 0 -1.569865 1.571207 0.779707 18 1 0 -0.057308 2.819236 0.470354 19 1 0 -1.033765 -1.999731 0.943196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393472 0.000000 3 C 2.436747 1.408713 0.000000 4 C 2.808254 2.426838 1.404959 0.000000 5 C 2.415759 2.785319 2.428745 1.406191 0.000000 6 C 1.399807 2.417864 2.813074 2.434871 1.393695 7 H 4.206837 2.937711 2.136327 3.112062 4.332311 8 H 1.088795 2.155711 3.422044 3.897044 3.403252 9 H 2.150266 1.088825 2.164912 3.413404 3.874128 10 C 3.777563 2.483741 1.490484 2.543934 3.818426 11 C 4.310854 3.838187 2.567075 1.505219 2.478824 12 H 3.401510 3.875160 3.415637 2.163973 1.089857 13 H 2.161780 3.404819 3.901330 3.420077 2.156462 14 H 4.786461 4.413507 3.222861 2.162249 2.852541 15 O 5.364683 4.376775 3.251937 3.424027 4.625704 16 S 5.184907 4.061041 2.779696 3.078485 4.464052 17 O 5.126415 4.303708 2.899027 2.469049 3.730623 18 H 4.820466 4.522188 3.352220 2.178165 2.750643 19 H 4.013099 2.644647 2.151926 3.392511 4.540452 6 7 8 9 10 6 C 0.000000 7 H 4.775184 0.000000 8 H 2.161217 5.003459 0.000000 9 H 3.402377 2.987325 2.475735 0.000000 10 C 4.302180 1.109644 4.639136 2.669863 0.000000 11 C 3.778821 3.545047 5.399404 4.726017 3.052053 12 H 2.150731 5.195872 4.300751 4.963957 4.703307 13 H 1.088260 5.840092 2.491190 4.301141 5.390334 14 H 4.150225 4.388669 5.849897 5.306012 3.699634 15 O 5.470437 3.568341 6.293902 4.746315 2.660702 16 S 5.350379 2.401146 6.152831 4.405548 1.822691 17 O 4.896947 2.942094 6.192184 4.958277 2.634422 18 H 4.095295 4.150152 5.887083 5.453366 3.893691 19 H 4.792002 1.773508 4.701893 2.431285 1.108092 11 12 13 14 15 11 C 0.000000 12 H 2.652079 0.000000 13 H 4.635151 2.476836 0.000000 14 H 1.111858 2.817864 4.908720 0.000000 15 O 3.066385 5.149604 6.453309 2.884499 0.000000 16 S 2.670226 5.052851 6.399068 3.009658 1.464074 17 O 1.427198 4.047205 5.851199 2.060506 2.581472 18 H 1.111146 2.603993 4.810394 1.813998 4.102704 19 H 4.022320 5.494417 5.857113 4.511109 2.877469 16 17 18 19 16 S 0.000000 17 O 1.687281 0.000000 18 H 3.548808 1.985221 0.000000 19 H 2.416378 3.614655 4.939584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958027 -0.860502 -0.129195 2 6 0 1.718587 -1.443697 0.126612 3 6 0 0.559063 -0.652396 0.244167 4 6 0 0.662838 0.741306 0.100174 5 6 0 1.917985 1.319702 -0.159514 6 6 0 3.059652 0.528290 -0.271989 7 1 0 -0.801084 -1.536558 1.634187 8 1 0 3.845887 -1.484166 -0.219869 9 1 0 1.645803 -2.524758 0.234073 10 6 0 -0.727697 -1.342172 0.544169 11 6 0 -0.512330 1.679246 0.170429 12 1 0 2.000442 2.400106 -0.276631 13 1 0 4.025628 0.987661 -0.472434 14 1 0 -0.743807 2.090165 -0.836443 15 8 0 -2.225095 -0.319260 -1.402825 16 16 0 -2.201645 -0.385707 0.059552 17 8 0 -1.707602 1.098795 0.691290 18 1 0 -0.330841 2.516863 0.877610 19 1 0 -0.770891 -2.332944 0.049829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487866 0.7369596 0.6156225 ********************************************************************** 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 -- -1.16457 -1.10358 -1.06581 -1.00320 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86111 -0.81016 -0.78517 -0.70606 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57239 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46801 -0.45090 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34803 -0.32887 Alpha virt. eigenvalues -- 0.00404 0.00548 0.01027 0.02676 0.04950 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12329 0.13720 0.16162 Alpha virt. eigenvalues -- 0.17056 0.17443 0.17826 0.18007 0.18552 Alpha virt. eigenvalues -- 0.19295 0.20041 0.20222 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896906 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092767 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158009 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 0.805101 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847923 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607048 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852355 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 0.850816 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852891 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691620 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784058 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844769 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 0.807115 Mulliken charges: 1 1 C -0.119024 2 C -0.201285 3 C 0.103094 4 C -0.092767 5 C -0.142192 6 C -0.158009 7 H 0.194899 8 H 0.145599 9 H 0.152077 10 C -0.607048 11 C -0.019425 12 H 0.147645 13 H 0.149184 14 H 0.147109 15 O -0.691620 16 S 1.215942 17 O -0.572294 18 H 0.155231 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026575 2 C -0.049209 3 C 0.103094 4 C -0.092767 5 C 0.005453 6 C -0.008826 10 C -0.219263 11 C 0.282915 15 O -0.691620 16 S 1.215942 17 O -0.572294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4437 Y= -0.9226 Z= 2.6677 Tot= 3.1705 N-N= 3.431234260738D+02 E-N=-6.145775124495D+02 KE=-3.440776797240D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|LCL114|25-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.7648440879,-1.0657488755,0.0469781773|C,1.51736 90235,-1.4190376543,0.5576209936|C,0.4573913856,-0.4914373208,0.579484 9582|C,0.6695326523,0.8037412059,0.0780675161|C,1.9316303654,1.1496123 213,-0.4365742969|C,2.9745574267,0.2252439151,-0.451837974|H,-0.800058 2046,-0.8460452634,2.2697416173|H,3.5747834421,-1.7932840084,0.0340981 365|H,1.3599293,-2.4256110109,0.941759844|C,-0.841237504,-0.9310919672 ,1.1641285684|C,-0.3982580223,1.8629797361,0.0187202766|H,2.0974068374 ,2.1520739964,-0.8307527341|H,3.9471073615,0.5049945882,-0.8520824715| H,-0.71105755,2.0426212822,-1.0329994174|O,-2.4630441418,-0.2397259485 ,-0.8286311963|S,-2.2695926413,0.0471330574,0.5939719408|O,-1.56986479 02,1.5712073425,0.7797065744|H,-0.0573079525,2.8192358217,0.4703540256 |H,-1.0337650758,-1.9997312176,0.9431964615||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0780081|RMSD=3.236e-009|RMSF=4.627e-005|Dipole=0.65497 67,-0.1629242,1.048991|PG=C01 [X(C8H8O2S1)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 5 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:30:43 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7648440879,-1.0657488755,0.0469781773 C,0,1.5173690235,-1.4190376543,0.5576209936 C,0,0.4573913856,-0.4914373208,0.5794849582 C,0,0.6695326523,0.8037412059,0.0780675161 C,0,1.9316303654,1.1496123213,-0.4365742969 C,0,2.9745574267,0.2252439151,-0.451837974 H,0,-0.8000582046,-0.8460452634,2.2697416173 H,0,3.5747834421,-1.7932840084,0.0340981365 H,0,1.3599293,-2.4256110109,0.941759844 C,0,-0.841237504,-0.9310919672,1.1641285684 C,0,-0.3982580223,1.8629797361,0.0187202766 H,0,2.0974068374,2.1520739964,-0.8307527341 H,0,3.9471073615,0.5049945882,-0.8520824715 H,0,-0.71105755,2.0426212822,-1.0329994174 O,0,-2.4630441418,-0.2397259485,-0.8286311963 S,0,-2.2695926413,0.0471330574,0.5939719408 O,0,-1.5698647902,1.5712073425,0.7797065744 H,0,-0.0573079525,2.8192358217,0.4703540256 H,0,-1.0337650758,-1.9997312176,0.9431964615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3998 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4087 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.405 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4062 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3937 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.1081 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.4272 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4641 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.6873 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9026 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0577 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0396 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8207 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5453 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6338 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2005 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8685 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9205 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5302 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7576 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6913 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8312 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6783 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.4904 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7146 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.134 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1512 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6264 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 110.9558 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.2016 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 110.522 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 114.6745 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 111.8338 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 107.8452 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 109.3751 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 102.1873 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 109.8 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 117.8013 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0144 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.842 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8639 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0362 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1143 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9618 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7639 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0835 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0041 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8566 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8233 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.316 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0764 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3574 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8766 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8424 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7835 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -35.203 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -97.0317 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 145.9817 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.1785 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.6931 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -178.5789 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 1.2927 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -108.6696 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 13.4748 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 129.2181 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 69.6563 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -168.1992 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -52.456 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.1974 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.9552 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.6744 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.173 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,16) -48.5759 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,16) 75.0103 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,16) -169.7703 calculate D2E/DX2 analytically ! ! D38 D(15,16,17,11) -50.6629 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764844 -1.065749 0.046978 2 6 0 1.517369 -1.419038 0.557621 3 6 0 0.457391 -0.491437 0.579485 4 6 0 0.669533 0.803741 0.078068 5 6 0 1.931630 1.149612 -0.436574 6 6 0 2.974557 0.225244 -0.451838 7 1 0 -0.800058 -0.846045 2.269742 8 1 0 3.574783 -1.793284 0.034098 9 1 0 1.359929 -2.425611 0.941760 10 6 0 -0.841238 -0.931092 1.164129 11 6 0 -0.398258 1.862980 0.018720 12 1 0 2.097407 2.152074 -0.830753 13 1 0 3.947107 0.504995 -0.852082 14 1 0 -0.711058 2.042621 -1.032999 15 8 0 -2.463044 -0.239726 -0.828631 16 16 0 -2.269593 0.047133 0.593972 17 8 0 -1.569865 1.571207 0.779707 18 1 0 -0.057308 2.819236 0.470354 19 1 0 -1.033765 -1.999731 0.943196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393472 0.000000 3 C 2.436747 1.408713 0.000000 4 C 2.808254 2.426838 1.404959 0.000000 5 C 2.415759 2.785319 2.428745 1.406191 0.000000 6 C 1.399807 2.417864 2.813074 2.434871 1.393695 7 H 4.206837 2.937711 2.136327 3.112062 4.332311 8 H 1.088795 2.155711 3.422044 3.897044 3.403252 9 H 2.150266 1.088825 2.164912 3.413404 3.874128 10 C 3.777563 2.483741 1.490484 2.543934 3.818426 11 C 4.310854 3.838187 2.567075 1.505219 2.478824 12 H 3.401510 3.875160 3.415637 2.163973 1.089857 13 H 2.161780 3.404819 3.901330 3.420077 2.156462 14 H 4.786461 4.413507 3.222861 2.162249 2.852541 15 O 5.364683 4.376775 3.251937 3.424027 4.625704 16 S 5.184907 4.061041 2.779696 3.078485 4.464052 17 O 5.126415 4.303708 2.899027 2.469049 3.730623 18 H 4.820466 4.522188 3.352220 2.178165 2.750643 19 H 4.013099 2.644647 2.151926 3.392511 4.540452 6 7 8 9 10 6 C 0.000000 7 H 4.775184 0.000000 8 H 2.161217 5.003459 0.000000 9 H 3.402377 2.987325 2.475735 0.000000 10 C 4.302180 1.109644 4.639136 2.669863 0.000000 11 C 3.778821 3.545047 5.399404 4.726017 3.052053 12 H 2.150731 5.195872 4.300751 4.963957 4.703307 13 H 1.088260 5.840092 2.491190 4.301141 5.390334 14 H 4.150225 4.388669 5.849897 5.306012 3.699634 15 O 5.470437 3.568341 6.293902 4.746315 2.660702 16 S 5.350379 2.401146 6.152831 4.405548 1.822691 17 O 4.896947 2.942094 6.192184 4.958277 2.634422 18 H 4.095295 4.150152 5.887083 5.453366 3.893691 19 H 4.792002 1.773508 4.701893 2.431285 1.108092 11 12 13 14 15 11 C 0.000000 12 H 2.652079 0.000000 13 H 4.635151 2.476836 0.000000 14 H 1.111858 2.817864 4.908720 0.000000 15 O 3.066385 5.149604 6.453309 2.884499 0.000000 16 S 2.670226 5.052851 6.399068 3.009658 1.464074 17 O 1.427198 4.047205 5.851199 2.060506 2.581472 18 H 1.111146 2.603993 4.810394 1.813998 4.102704 19 H 4.022320 5.494417 5.857113 4.511109 2.877469 16 17 18 19 16 S 0.000000 17 O 1.687281 0.000000 18 H 3.548808 1.985221 0.000000 19 H 2.416378 3.614655 4.939584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958027 -0.860502 -0.129195 2 6 0 1.718587 -1.443697 0.126612 3 6 0 0.559063 -0.652396 0.244167 4 6 0 0.662838 0.741306 0.100174 5 6 0 1.917985 1.319702 -0.159514 6 6 0 3.059652 0.528290 -0.271989 7 1 0 -0.801084 -1.536558 1.634187 8 1 0 3.845887 -1.484166 -0.219869 9 1 0 1.645803 -2.524758 0.234073 10 6 0 -0.727697 -1.342172 0.544169 11 6 0 -0.512330 1.679246 0.170429 12 1 0 2.000442 2.400106 -0.276631 13 1 0 4.025628 0.987661 -0.472434 14 1 0 -0.743807 2.090165 -0.836443 15 8 0 -2.225095 -0.319260 -1.402825 16 16 0 -2.201645 -0.385707 0.059552 17 8 0 -1.707602 1.098795 0.691290 18 1 0 -0.330841 2.516863 0.877610 19 1 0 -0.770891 -2.332944 0.049829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487866 0.7369596 0.6156225 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234260738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081181495E-01 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16457 -1.10358 -1.06581 -1.00320 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86111 -0.81016 -0.78517 -0.70606 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57239 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46801 -0.45090 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34803 -0.32887 Alpha virt. eigenvalues -- 0.00404 0.00548 0.01027 0.02676 0.04950 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12329 0.13720 0.16162 Alpha virt. eigenvalues -- 0.17056 0.17443 0.17826 0.18007 0.18552 Alpha virt. eigenvalues -- 0.19295 0.20041 0.20222 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896906 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092767 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158009 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 0.805101 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847923 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607048 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852355 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 0.850816 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852891 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691620 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784058 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844769 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 0.807115 Mulliken charges: 1 1 C -0.119024 2 C -0.201285 3 C 0.103094 4 C -0.092767 5 C -0.142192 6 C -0.158009 7 H 0.194899 8 H 0.145599 9 H 0.152077 10 C -0.607048 11 C -0.019425 12 H 0.147645 13 H 0.149184 14 H 0.147109 15 O -0.691620 16 S 1.215942 17 O -0.572294 18 H 0.155231 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026575 2 C -0.049209 3 C 0.103094 4 C -0.092767 5 C 0.005453 6 C -0.008826 10 C -0.219263 11 C 0.282915 15 O -0.691620 16 S 1.215942 17 O -0.572294 APT charges: 1 1 C -0.133432 2 C -0.242813 3 C 0.192439 4 C -0.109716 5 C -0.124519 6 C -0.241816 7 H 0.200839 8 H 0.180706 9 H 0.178515 10 C -0.813998 11 C 0.083888 12 H 0.170488 13 H 0.188379 14 H 0.113381 15 O -0.775281 16 S 1.564522 17 O -0.781192 18 H 0.131725 19 H 0.217896 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047273 2 C -0.064298 3 C 0.192439 4 C -0.109716 5 C 0.045970 6 C -0.053437 10 C -0.395263 11 C 0.328993 15 O -0.775281 16 S 1.564522 17 O -0.781192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4437 Y= -0.9226 Z= 2.6677 Tot= 3.1705 N-N= 3.431234260738D+02 E-N=-6.145775124538D+02 KE=-3.440776797199D+01 Exact polarizability: 119.839 -0.591 102.528 -1.172 -0.669 50.094 Approx polarizability: 87.923 0.845 93.850 -2.992 -0.599 44.295 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7649 -0.6459 -0.1053 0.1237 0.3950 2.9603 Low frequencies --- 27.9327 97.2606 141.3908 Diagonal vibrational polarizability: 184.3465552 48.8290538 58.8146155 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9308 97.2605 141.3908 Red. masses -- 4.1159 5.3551 2.9737 Frc consts -- 0.0019 0.0298 0.0350 IR Inten -- 5.6976 9.0313 11.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.11 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 8 1 0.09 0.04 0.22 0.05 0.05 0.29 0.05 0.01 0.14 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.20 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 12 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 15 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 16 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 17 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 18 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 -0.19 0.50 19 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 4 5 6 A A A Frequencies -- 225.6171 254.8433 294.4320 Red. masses -- 3.1026 3.3819 7.3311 Frc consts -- 0.0931 0.1294 0.3744 IR Inten -- 5.3625 3.3185 19.6076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 0.11 0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 0.16 -0.08 -0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 0.08 -0.19 0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 -0.06 -0.19 0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 -0.12 -0.07 -0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 -0.02 0.07 0.02 7 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 0.04 0.01 0.10 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 0.19 0.16 0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 0.27 -0.09 -0.12 10 6 0.00 -0.03 -0.04 0.02 0.13 0.16 0.04 -0.08 0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 -0.07 0.02 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 -0.24 -0.06 -0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 -0.07 0.19 0.06 14 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 0.29 0.16 0.05 15 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 -0.03 0.28 0.09 16 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 0.03 -0.03 0.07 17 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 -0.23 0.18 -0.32 18 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 0.08 -0.23 0.21 19 1 0.07 0.05 -0.22 0.05 -0.08 0.61 -0.06 -0.11 0.17 7 8 9 A A A Frequencies -- 339.0100 393.0444 410.0327 Red. masses -- 5.8824 9.0011 2.4858 Frc consts -- 0.3983 0.8193 0.2462 IR Inten -- 20.3293 26.2866 12.0890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 0.05 0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 0.22 -0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 0.01 0.21 -0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 0.11 0.02 -0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 0.02 -0.14 0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 0.18 -0.19 -0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 8 1 -0.16 -0.24 0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 0.06 0.03 -0.10 -0.06 -0.09 -0.09 -0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 0.01 0.09 0.17 -0.05 -0.01 -0.03 0.00 12 1 0.28 0.01 -0.05 -0.25 0.03 -0.11 -0.06 -0.05 -0.54 13 1 0.08 -0.26 0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 14 1 -0.04 0.26 0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 15 8 0.02 0.16 0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 16 16 0.07 -0.19 0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.10 -0.02 -0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 18 1 -0.20 0.02 0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 19 1 0.26 0.04 -0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 10 11 12 A A A Frequencies -- 437.0542 454.8697 568.7250 Red. masses -- 6.2613 2.6985 6.2529 Frc consts -- 0.7047 0.3290 1.1916 IR Inten -- 21.7688 1.4233 1.5821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 12 1 -0.05 0.07 -0.12 0.00 0.06 0.23 0.06 -0.26 0.17 13 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 1 0.28 0.24 0.09 0.14 -0.09 -0.07 -0.14 0.18 0.01 15 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 16 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 17 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 18 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 19 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 13 14 15 A A A Frequencies -- 613.9233 639.2279 663.2140 Red. masses -- 6.2139 3.4223 5.8192 Frc consts -- 1.3799 0.8239 1.5081 IR Inten -- 36.0464 26.2909 68.1608 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 5 6 -0.18 -0.07 0.07 0.05 0.05 0.07 -0.02 -0.07 -0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 0.05 0.07 -0.02 -0.11 -0.34 0.00 0.13 0.21 0.04 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 13 1 -0.30 0.09 -0.10 0.02 -0.06 -0.20 0.04 0.04 0.13 14 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 15 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 16 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 17 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 18 1 -0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 19 1 0.12 0.12 -0.07 0.06 0.15 -0.23 -0.17 -0.10 0.20 16 17 18 A A A Frequencies -- 747.1622 792.7688 828.0848 Red. masses -- 4.9233 1.2676 4.5982 Frc consts -- 1.6193 0.4694 1.8578 IR Inten -- 22.7080 47.8827 13.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.11 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.10 0.08 7 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 15 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 16 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 17 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 18 1 0.11 -0.15 0.08 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 1 -0.22 0.31 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 19 20 21 A A A Frequencies -- 854.8321 873.4867 897.5167 Red. masses -- 1.9709 2.7118 1.4066 Frc consts -- 0.8486 1.2190 0.6676 IR Inten -- 41.2314 16.6774 10.1490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 12 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 -0.09 -0.05 -0.53 13 1 -0.03 0.03 -0.31 0.03 0.08 0.26 -0.03 -0.02 -0.18 14 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 15 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 16 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 17 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 18 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 19 1 0.02 0.33 -0.40 0.43 -0.17 0.22 0.12 -0.10 0.11 22 23 24 A A A Frequencies -- 943.8506 971.1731 984.4299 Red. masses -- 1.6090 1.7346 1.7164 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2832 8.7370 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 14 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 15 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 18 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 19 1 0.15 -0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1057.9557 1070.2134 1092.8536 Red. masses -- 2.3509 5.3119 1.7015 Frc consts -- 1.5503 3.5846 1.1973 IR Inten -- 96.4268 124.1947 39.2621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 -0.02 -0.01 -0.05 0.01 2 6 0.08 -0.04 0.02 -0.17 0.05 0.03 0.04 0.00 -0.03 3 6 -0.06 0.07 -0.09 0.11 -0.17 -0.02 -0.02 0.04 0.07 4 6 -0.05 -0.05 0.03 0.12 0.16 -0.03 -0.04 -0.05 0.00 5 6 0.07 -0.01 -0.01 -0.17 0.00 0.03 0.05 0.02 -0.01 6 6 -0.01 0.08 -0.01 0.04 -0.19 0.01 0.00 0.05 0.00 7 1 -0.66 -0.13 -0.05 -0.13 -0.10 -0.02 0.71 0.06 0.04 8 1 0.12 0.14 -0.03 -0.27 -0.29 0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 -0.10 0.38 0.00 -0.10 -0.16 0.03 0.10 10 6 0.00 0.01 0.06 0.06 0.00 0.03 -0.01 -0.01 -0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 0.02 -0.01 0.01 0.01 12 1 -0.15 0.01 -0.01 0.40 -0.05 -0.06 -0.13 0.04 0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.03 0.01 -0.01 -0.06 0.06 0.06 -0.02 -0.01 0.00 15 8 0.01 -0.01 0.19 0.01 -0.01 0.27 0.00 0.00 0.13 16 16 0.00 0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 -0.08 17 8 0.01 0.00 0.00 0.06 0.05 -0.02 0.00 -0.01 0.00 18 1 0.06 -0.01 -0.01 -0.08 -0.04 0.03 0.07 0.04 -0.05 19 1 0.58 0.05 -0.09 -0.17 0.09 -0.13 -0.59 0.01 0.02 28 29 30 A A A Frequencies -- 1114.4163 1151.4786 1155.3467 Red. masses -- 5.7629 1.2205 1.3554 Frc consts -- 4.2168 0.9535 1.0659 IR Inten -- 37.0844 4.8183 4.0770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.05 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 -0.01 0.00 8 1 -0.08 -0.06 0.02 -0.18 -0.29 0.06 0.17 0.40 -0.06 9 1 0.24 0.07 -0.05 0.03 0.03 -0.02 0.49 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 0.39 -0.09 -0.07 13 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 0.15 -0.52 0.02 14 1 -0.26 0.10 0.00 0.59 0.07 -0.14 0.18 0.01 -0.04 15 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 18 1 0.61 0.10 -0.18 -0.58 0.00 0.17 -0.15 -0.01 0.04 19 1 0.04 0.10 -0.12 -0.01 0.04 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4713 1204.4628 1235.0131 Red. masses -- 1.3674 1.1581 1.1521 Frc consts -- 1.0887 0.9899 1.0354 IR Inten -- 22.2034 39.4762 44.0726 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 4 6 0.02 0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 8 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 9 1 -0.27 -0.03 0.05 -0.26 0.04 0.02 0.35 -0.05 -0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 11 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.27 -0.01 -0.04 13 1 -0.24 0.47 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 15 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 19 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 34 35 36 A A A Frequencies -- 1242.6843 1245.3140 1275.6944 Red. masses -- 1.1681 1.2171 1.4384 Frc consts -- 1.0628 1.1121 1.3792 IR Inten -- 19.0686 4.1677 45.9681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.05 0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 7 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 8 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 0.02 0.06 -0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.31 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 12 1 -0.28 0.02 0.05 0.28 -0.03 -0.05 -0.20 -0.01 0.04 13 1 0.04 -0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 14 1 -0.14 0.48 0.25 0.18 0.48 0.19 -0.48 -0.03 0.10 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 -0.01 0.00 17 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 18 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.42 -0.01 0.14 19 1 0.26 0.04 -0.11 -0.27 -0.08 0.20 -0.35 -0.03 0.12 37 38 39 A A A Frequencies -- 1282.1193 1304.2727 1347.6839 Red. masses -- 2.0702 1.3131 4.2088 Frc consts -- 2.0050 1.3161 4.5039 IR Inten -- 32.6731 16.5755 1.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 0.00 0.10 0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 12 1 -0.65 0.02 0.11 -0.33 0.04 0.05 -0.45 -0.09 0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 14 1 -0.06 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 15 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.09 -0.04 0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 19 1 -0.09 0.01 -0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 40 41 42 A A A Frequencies -- 1477.9403 1535.5506 1644.9110 Red. masses -- 4.6865 4.9078 10.4004 Frc consts -- 6.0314 6.8182 16.5801 IR Inten -- 18.4033 35.6412 1.0153 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 -0.04 0.00 0.23 -0.02 -0.07 0.20 -0.01 2 6 0.00 -0.18 0.02 0.20 -0.08 -0.03 0.25 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.16 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.10 -0.33 0.02 5 6 -0.06 -0.18 0.03 0.20 0.04 -0.04 -0.33 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.41 0.00 7 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.02 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.17 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.03 0.14 -0.01 14 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 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 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 19 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 0.00 0.04 43 44 45 A A A Frequencies -- 1647.4773 2648.0339 2663.5408 Red. masses -- 10.6919 1.0841 1.0861 Frc consts -- 17.0979 4.4787 4.5397 IR Inten -- 16.5706 51.2956 102.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.42 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.35 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.36 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.16 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.01 0.02 0.16 -0.34 0.73 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.02 0.02 0.09 0.46 0.33 0.00 0.00 0.00 19 1 -0.07 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 46 47 48 A A A Frequencies -- 2711.5443 2732.1247 2747.7437 Red. masses -- 1.0453 1.0481 1.0695 Frc consts -- 4.5284 4.6095 4.7578 IR Inten -- 65.5174 102.8186 26.4754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.00 0.03 -0.05 -0.11 0.66 0.00 0.00 -0.03 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.03 10 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 11 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.05 0.62 -0.07 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 14 1 0.12 -0.20 0.53 -0.01 0.01 -0.02 0.00 0.01 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.62 -0.51 0.01 0.03 0.02 0.00 0.02 0.02 19 1 0.00 -0.03 -0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 49 50 51 A A A Frequencies -- 2752.4756 2757.7779 2767.3001 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0368 205.7935 130.6934 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.62 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.09 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 19 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 ------------------- - 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 -- 839.888512448.901242931.57143 X 0.99998 -0.00115 -0.00654 Y 0.00098 0.99966 -0.02609 Z 0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14879 0.73696 0.61562 Zero-point vibrational energy 355783.0 (Joules/Mol) 85.03419 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.19 139.94 203.43 324.61 366.66 (Kelvin) 423.62 487.76 565.50 589.94 628.82 654.46 818.27 883.30 919.71 954.22 1075.00 1140.62 1191.43 1229.91 1256.75 1291.32 1357.99 1397.30 1416.37 1522.16 1539.80 1572.37 1603.39 1656.72 1662.28 1672.53 1732.95 1776.91 1787.94 1791.73 1835.44 1844.68 1876.56 1939.01 2126.42 2209.31 2366.66 2370.35 3809.93 3832.24 3901.30 3930.91 3953.39 3960.19 3967.82 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145010 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099708 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.591 97.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.890 Vibration 1 0.593 1.984 5.971 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.927 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137248D-45 -45.862495 -105.602297 Total V=0 0.293714D+17 16.467924 37.918797 Vib (Bot) 0.182389D-59 -59.739002 -137.554136 Vib (Bot) 1 0.741362D+01 0.870030 2.003319 Vib (Bot) 2 0.211119D+01 0.324526 0.747250 Vib (Bot) 3 0.143757D+01 0.157629 0.362954 Vib (Bot) 4 0.874636D+00 -0.058172 -0.133947 Vib (Bot) 5 0.764078D+00 -0.116862 -0.269085 Vib (Bot) 6 0.647920D+00 -0.188478 -0.433988 Vib (Bot) 7 0.548070D+00 -0.261164 -0.601353 Vib (Bot) 8 0.455773D+00 -0.341251 -0.785760 Vib (Bot) 9 0.431473D+00 -0.365047 -0.840551 Vib (Bot) 10 0.396463D+00 -0.401798 -0.925173 Vib (Bot) 11 0.375509D+00 -0.425379 -0.979472 Vib (Bot) 12 0.270956D+00 -0.567102 -1.305800 Vib (Bot) 13 0.239733D+00 -0.620272 -1.428229 Vib (V=0) 0.390316D+03 2.591417 5.966958 Vib (V=0) 1 0.793046D+01 0.899298 2.070711 Vib (V=0) 2 0.266959D+01 0.426444 0.981923 Vib (V=0) 3 0.202204D+01 0.305790 0.704107 Vib (V=0) 4 0.150747D+01 0.178248 0.410430 Vib (V=0) 5 0.141314D+01 0.150184 0.345811 Vib (V=0) 6 0.131841D+01 0.120052 0.276429 Vib (V=0) 7 0.124188D+01 0.094078 0.216623 Vib (V=0) 8 0.117656D+01 0.070613 0.162592 Vib (V=0) 9 0.116043D+01 0.064619 0.148791 Vib (V=0) 10 0.113811D+01 0.056184 0.129368 Vib (V=0) 11 0.112531D+01 0.051271 0.118055 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105450D+01 0.023047 0.053068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073353 -0.000079080 0.000046615 2 6 0.000115271 -0.000021100 -0.000022254 3 6 -0.000044355 0.000090837 -0.000016042 4 6 -0.000043401 -0.000088518 0.000025977 5 6 0.000112051 -0.000017529 -0.000030652 6 6 -0.000048889 0.000107355 -0.000018188 7 1 -0.000003018 -0.000005830 -0.000021325 8 1 0.000010809 0.000008941 -0.000004910 9 1 -0.000015190 -0.000001960 0.000005468 10 6 0.000079960 -0.000010232 0.000017032 11 6 -0.000030827 0.000021791 0.000078473 12 1 -0.000018649 -0.000004114 0.000005460 13 1 0.000004991 -0.000014632 0.000001557 14 1 0.000006475 -0.000002726 -0.000029050 15 8 0.000026383 0.000009576 0.000072791 16 16 -0.000098485 0.000048112 -0.000079872 17 8 0.000017150 0.000023723 -0.000018024 18 1 -0.000007957 -0.000029466 -0.000014749 19 1 0.000011034 -0.000035149 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115271 RMS 0.000046265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363489 RMS 0.000071372 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00045 0.00452 0.01148 0.01225 0.01364 Eigenvalues --- 0.01895 0.02213 0.02455 0.02701 0.02789 Eigenvalues --- 0.03001 0.04373 0.05044 0.05331 0.08810 Eigenvalues --- 0.09011 0.09126 0.10316 0.10920 0.11156 Eigenvalues --- 0.11239 0.12278 0.14647 0.15214 0.15746 Eigenvalues --- 0.15866 0.16806 0.16936 0.20059 0.21134 Eigenvalues --- 0.24361 0.25167 0.25393 0.25625 0.25916 Eigenvalues --- 0.26462 0.26511 0.27724 0.28138 0.35462 Eigenvalues --- 0.38148 0.39300 0.46256 0.49253 0.52654 Eigenvalues --- 0.53159 0.53964 0.68020 0.73119 1.08401 Eigenvalues --- 7.90691 Angle between quadratic step and forces= 78.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039382 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00008 0.00000 -0.00038 -0.00038 2.63290 R2 2.64525 0.00003 0.00000 0.00040 0.00040 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66208 0.00007 0.00000 0.00040 0.00040 2.66248 R5 2.05758 0.00001 0.00000 0.00002 0.00002 2.05760 R6 2.65499 0.00001 0.00000 -0.00041 -0.00041 2.65458 R7 2.81661 -0.00006 0.00000 -0.00009 -0.00009 2.81652 R8 2.65732 0.00007 0.00000 0.00037 0.00037 2.65769 R9 2.84445 0.00011 0.00000 0.00006 0.00006 2.84451 R10 2.63370 -0.00007 0.00000 -0.00038 -0.00038 2.63332 R11 2.05953 -0.00001 0.00000 -0.00004 -0.00004 2.05949 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09692 -0.00002 0.00000 -0.00013 -0.00013 2.09679 R14 2.09399 0.00003 0.00000 0.00010 0.00010 2.09409 R15 2.10111 0.00003 0.00000 0.00013 0.00013 2.10124 R16 2.69701 0.00002 0.00000 -0.00011 -0.00011 2.69690 R17 2.09976 -0.00003 0.00000 -0.00014 -0.00014 2.09963 R18 2.76670 -0.00008 0.00000 -0.00016 -0.00016 2.76654 R19 3.18850 -0.00002 0.00000 -0.00002 -0.00002 3.18848 A1 2.09269 -0.00001 0.00000 0.00001 0.00001 2.09271 A2 2.09540 0.00002 0.00000 0.00029 0.00029 2.09569 A3 2.09509 -0.00001 0.00000 -0.00030 -0.00030 2.09479 A4 2.10872 0.00002 0.00000 -0.00004 -0.00004 2.10868 A5 2.08646 0.00000 0.00000 0.00030 0.00030 2.08676 A6 2.08800 -0.00003 0.00000 -0.00026 -0.00026 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05719 -0.00013 0.00000 -0.00012 -0.00012 2.05707 A9 2.14537 0.00012 0.00000 0.00011 0.00011 2.14548 A10 2.08620 -0.00006 0.00000 0.00006 0.00006 2.08626 A11 2.15998 0.00027 0.00000 0.00009 0.00009 2.16006 A12 2.03665 -0.00021 0.00000 -0.00014 -0.00014 2.03651 A13 2.10890 0.00004 0.00000 -0.00007 -0.00007 2.10883 A14 2.08878 -0.00004 0.00000 -0.00026 -0.00026 2.08852 A15 2.08550 0.00000 0.00000 0.00034 0.00034 2.08584 A16 2.08941 0.00000 0.00000 0.00004 0.00004 2.08945 A17 2.09673 -0.00002 0.00000 -0.00032 -0.00032 2.09642 A18 2.09703 0.00001 0.00000 0.00028 0.00028 2.09731 A19 1.91334 0.00001 0.00000 0.00014 0.00014 1.91348 A20 1.93654 -0.00002 0.00000 -0.00010 -0.00010 1.93645 A21 1.85357 0.00000 0.00000 -0.00005 -0.00005 1.85352 A22 1.92897 -0.00007 0.00000 -0.00022 -0.00022 1.92875 A23 2.00145 0.00036 0.00000 0.00013 0.00013 2.00158 A24 1.95187 -0.00011 0.00000 -0.00004 -0.00004 1.95183 A25 1.88225 -0.00011 0.00000 0.00008 0.00008 1.88234 A26 1.90896 0.00003 0.00000 0.00001 0.00001 1.90897 A27 1.78351 -0.00010 0.00000 0.00006 0.00006 1.78357 A28 1.91637 -0.00001 0.00000 0.00002 0.00002 1.91639 A29 2.05602 0.00018 0.00000 0.00001 0.00001 2.05603 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.13884 0.00000 0.00000 -0.00006 -0.00006 3.13877 D3 -3.13922 0.00000 0.00000 -0.00002 -0.00002 -3.13924 D4 -0.00063 0.00000 0.00000 -0.00007 -0.00007 -0.00070 D5 -0.00200 0.00000 0.00000 0.00014 0.00014 -0.00185 D6 -3.14093 0.00000 0.00000 0.00014 0.00014 -3.14078 D7 3.13747 0.00000 0.00000 0.00015 0.00015 3.13762 D8 -0.00146 0.00000 0.00000 0.00015 0.00015 -0.00131 D9 0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00014 D10 -3.12164 0.00000 0.00000 -0.00032 -0.00032 -3.12195 D11 -3.13851 0.00000 0.00000 -0.00016 -0.00016 -3.13867 D12 0.02297 0.00000 0.00000 -0.00027 -0.00027 0.02270 D13 0.00133 0.00000 0.00000 0.00031 0.00031 0.00164 D14 3.11292 0.00001 0.00000 0.00048 0.00048 3.11341 D15 3.12199 0.00000 0.00000 0.00042 0.00042 3.12240 D16 -0.04961 0.00000 0.00000 0.00059 0.00059 -0.04902 D17 1.42739 0.00000 0.00000 -0.00059 -0.00059 1.42680 D18 -0.61441 0.00001 0.00000 -0.00056 -0.00056 -0.61496 D19 -1.69352 0.00000 0.00000 -0.00070 -0.00070 -1.69422 D20 2.54786 0.00002 0.00000 -0.00067 -0.00067 2.54720 D21 -0.00312 0.00000 0.00000 -0.00018 -0.00018 -0.00330 D22 3.13624 0.00000 0.00000 -0.00018 -0.00018 3.13606 D23 -3.11679 -0.00001 0.00000 -0.00035 -0.00035 -3.11714 D24 0.02256 -0.00001 0.00000 -0.00034 -0.00034 0.02222 D25 -1.89664 -0.00006 0.00000 -0.00038 -0.00038 -1.89703 D26 0.23518 0.00000 0.00000 -0.00035 -0.00035 0.23483 D27 2.25528 0.00003 0.00000 -0.00022 -0.00022 2.25506 D28 1.21573 -0.00006 0.00000 -0.00021 -0.00021 1.21552 D29 -2.93563 0.00001 0.00000 -0.00018 -0.00018 -2.93581 D30 -0.91553 0.00004 0.00000 -0.00005 -0.00005 -0.91558 D31 0.00345 0.00000 0.00000 -0.00004 -0.00004 0.00340 D32 -3.14081 0.00000 0.00000 -0.00005 -0.00005 -3.14086 D33 -3.13591 0.00000 0.00000 -0.00005 -0.00005 -3.13596 D34 0.00302 0.00000 0.00000 -0.00005 -0.00005 0.00297 D35 -0.84781 -0.00008 0.00000 0.00025 0.00025 -0.84756 D36 1.30918 -0.00001 0.00000 0.00011 0.00011 1.30929 D37 -2.96305 -0.00007 0.00000 0.00019 0.00019 -2.96286 D38 -0.88423 0.00004 0.00000 -0.00012 -0.00012 -0.88436 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.528138D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3998 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.405 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4062 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3937 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4272 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4641 -DE/DX = -0.0001 ! ! R19 R(16,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9026 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0577 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0396 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8207 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5453 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6338 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2005 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8685 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 122.9205 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.5302 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 123.7576 -DE/DX = 0.0003 ! ! A12 A(5,4,11) 116.6913 -DE/DX = -0.0002 ! ! A13 A(4,5,6) 120.8312 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6783 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.4904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7146 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.134 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1512 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6264 -DE/DX = 0.0 ! ! A20 A(3,10,19) 110.9558 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.2016 -DE/DX = 0.0 ! ! A22 A(4,11,14) 110.522 -DE/DX = -0.0001 ! ! A23 A(4,11,17) 114.6745 -DE/DX = 0.0004 ! ! A24 A(4,11,18) 111.8338 -DE/DX = -0.0001 ! ! A25 A(14,11,17) 107.8452 -DE/DX = -0.0001 ! ! A26 A(14,11,18) 109.3751 -DE/DX = 0.0 ! ! A27 A(17,11,18) 102.1873 -DE/DX = -0.0001 ! ! A28 A(15,16,17) 109.8 -DE/DX = 0.0 ! ! A29 A(11,17,16) 117.8013 -DE/DX = 0.0002 ! ! D1 D(6,1,2,3) 0.0144 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.842 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8639 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0362 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1143 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9618 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7639 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0835 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8566 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8233 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.316 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0764 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3574 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8766 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8424 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7835 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -35.203 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -97.0317 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 145.9817 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1785 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6931 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.5789 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2927 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -108.6696 -DE/DX = -0.0001 ! ! D26 D(3,4,11,17) 13.4748 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 129.2181 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 69.6563 -DE/DX = -0.0001 ! ! D29 D(5,4,11,17) -168.1992 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -52.456 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1974 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9552 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.6744 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D35 D(4,11,17,16) -48.5759 -DE/DX = -0.0001 ! ! D36 D(14,11,17,16) 75.0103 -DE/DX = 0.0 ! ! D37 D(18,11,17,16) -169.7703 -DE/DX = -0.0001 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:30:54 2016.