Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7992. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 -3.01667 -1.19834 0.14697 C -1.69079 -1.61782 0.14701 C -0.6277 -0.68513 0.14728 C -0.93201 0.68245 0.1475 C -2.27853 1.09908 0.14746 C -3.31495 0.17121 0.14721 H -3.82262 -1.93031 0.14676 H -1.46477 -2.68351 0.14685 C 0.74414 -1.24565 0.14749 C 0.10007 1.76852 0.14778 H -2.51068 2.16375 0.14765 H -4.35074 0.50391 0.14719 S -1.64026 0.04054 -1.90975 O -2.56214 1.29746 -2.1336 O -1.19759 -1.32222 -1.84876 H 1.14034 1.518 0.14772 H -0.2031 2.79467 0.14805 H 1.58989 -0.5902 0.14725 H 0.88891 -2.30581 0.14787 Add virtual bond connecting atoms O15 and C2 Dist= 3.92D+00. Add virtual bond connecting atoms O15 and C3 Dist= 4.10D+00. The following ModRedundant input section has been read: B 2 15 F B 5 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4142 estimate D2E/DX2 ! ! R5 R(2,8) 1.0894 estimate D2E/DX2 ! ! R6 R(2,15) 2.077 Frozen ! ! R7 R(3,4) 1.401 estimate D2E/DX2 ! ! R8 R(3,9) 1.4819 estimate D2E/DX2 ! ! R9 R(3,15) 2.1714 estimate D2E/DX2 ! ! R10 R(4,5) 1.4095 estimate D2E/DX2 ! ! R11 R(4,10) 1.4983 estimate D2E/DX2 ! ! R12 R(5,6) 1.3911 estimate D2E/DX2 ! ! R13 R(5,11) 1.0897 estimate D2E/DX2 ! ! R14 R(5,13) 2.4 Frozen ! ! R15 R(6,12) 1.0879 estimate D2E/DX2 ! ! R16 R(9,18) 1.07 estimate D2E/DX2 ! ! R17 R(9,19) 1.07 estimate D2E/DX2 ! ! R18 R(10,16) 1.07 estimate D2E/DX2 ! ! R19 R(10,17) 1.07 estimate D2E/DX2 ! ! R20 R(13,14) 1.5747 estimate D2E/DX2 ! ! R21 R(13,15) 1.4342 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8435 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1978 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9587 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.182 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.531 estimate D2E/DX2 ! ! A6 A(1,2,15) 100.5705 estimate D2E/DX2 ! ! A7 A(3,2,8) 119.287 estimate D2E/DX2 ! ! A8 A(8,2,15) 95.1529 estimate D2E/DX2 ! ! A9 A(2,3,4) 118.7163 estimate D2E/DX2 ! ! A10 A(2,3,9) 116.5141 estimate D2E/DX2 ! ! A11 A(4,3,9) 124.7696 estimate D2E/DX2 ! ! A12 A(4,3,15) 103.2696 estimate D2E/DX2 ! ! A13 A(9,3,15) 97.5915 estimate D2E/DX2 ! ! A14 A(3,4,5) 119.7381 estimate D2E/DX2 ! ! A15 A(3,4,10) 123.9147 estimate D2E/DX2 ! ! A16 A(5,4,10) 116.3472 estimate D2E/DX2 ! ! A17 A(4,5,6) 120.9703 estimate D2E/DX2 ! ! A18 A(4,5,11) 119.4939 estimate D2E/DX2 ! ! A19 A(6,5,11) 119.5358 estimate D2E/DX2 ! ! A20 A(1,6,5) 119.5498 estimate D2E/DX2 ! ! A21 A(1,6,12) 120.0945 estimate D2E/DX2 ! ! A22 A(5,6,12) 120.3557 estimate D2E/DX2 ! ! A23 A(3,9,18) 120.0 estimate D2E/DX2 ! ! A24 A(3,9,19) 120.0 estimate D2E/DX2 ! ! A25 A(18,9,19) 120.0 estimate D2E/DX2 ! ! A26 A(4,10,16) 120.0 estimate D2E/DX2 ! ! A27 A(4,10,17) 120.0 estimate D2E/DX2 ! ! A28 A(16,10,17) 120.0 estimate D2E/DX2 ! ! A29 A(14,13,15) 160.9409 estimate D2E/DX2 ! ! A30 A(2,15,13) 95.9006 estimate D2E/DX2 ! ! A31 A(3,15,13) 80.8686 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9985 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -77.837 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9996 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.0007 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 102.1638 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.001 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.9988 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9998 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0007 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.9921 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -179.9996 estimate D2E/DX2 ! ! D14 D(8,2,3,9) -0.0068 estimate D2E/DX2 ! ! D15 D(1,2,15,13) 52.1657 estimate D2E/DX2 ! ! D16 D(8,2,15,13) 173.5159 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0013 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -179.9996 estimate D2E/DX2 ! ! D19 D(9,3,4,5) -179.9908 estimate D2E/DX2 ! ! D20 D(9,3,4,10) 0.0083 estimate D2E/DX2 ! ! D21 D(15,3,4,5) 70.8038 estimate D2E/DX2 ! ! D22 D(15,3,4,10) -109.1971 estimate D2E/DX2 ! ! D23 D(2,3,9,18) 179.9723 estimate D2E/DX2 ! ! D24 D(2,3,9,19) -0.0277 estimate D2E/DX2 ! ! D25 D(4,3,9,18) -0.0354 estimate D2E/DX2 ! ! D26 D(4,3,9,19) 179.9646 estimate D2E/DX2 ! ! D27 D(15,3,9,18) 111.953 estimate D2E/DX2 ! ! D28 D(15,3,9,19) -68.047 estimate D2E/DX2 ! ! D29 D(4,3,15,13) -4.3913 estimate D2E/DX2 ! ! D30 D(9,3,15,13) -132.8926 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -0.0008 estimate D2E/DX2 ! ! D32 D(3,4,5,11) 179.999 estimate D2E/DX2 ! ! D33 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D34 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D35 D(3,4,10,16) 0.0073 estimate D2E/DX2 ! ! D36 D(3,4,10,17) -179.9927 estimate D2E/DX2 ! ! D37 D(5,4,10,16) -179.9936 estimate D2E/DX2 ! ! D38 D(5,4,10,17) 0.0064 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -0.0004 estimate D2E/DX2 ! ! D40 D(4,5,6,12) 179.9994 estimate D2E/DX2 ! ! D41 D(11,5,6,1) 179.9998 estimate D2E/DX2 ! ! D42 D(11,5,6,12) -0.0004 estimate D2E/DX2 ! ! D43 D(14,13,15,2) -92.4716 estimate D2E/DX2 ! ! D44 D(14,13,15,3) -128.37 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016665 -1.198338 0.146968 2 6 0 -1.690794 -1.617820 0.147011 3 6 0 -0.627696 -0.685129 0.147283 4 6 0 -0.932013 0.682448 0.147496 5 6 0 -2.278525 1.099080 0.147464 6 6 0 -3.314950 0.171211 0.147207 7 1 0 -3.822624 -1.930310 0.146763 8 1 0 -1.464770 -2.683505 0.146850 9 6 0 0.744144 -1.245647 0.147487 10 6 0 0.100075 1.768519 0.147783 11 1 0 -2.510681 2.163752 0.147646 12 1 0 -4.350736 0.503915 0.147194 13 16 0 -1.640258 0.040543 -1.909747 14 8 0 -2.562135 1.297456 -2.133596 15 8 0 -1.197586 -1.322223 -1.848759 16 1 0 1.140336 1.518004 0.147717 17 1 0 -0.203104 2.794668 0.148054 18 1 0 1.589888 -0.590196 0.147249 19 1 0 0.888909 -2.305809 0.147873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390647 0.000000 3 C 2.443472 1.414245 0.000000 4 C 2.807691 2.422185 1.401027 0.000000 5 C 2.413085 2.779743 2.430769 1.409495 0.000000 6 C 1.401656 2.416302 2.820399 2.437161 1.391085 7 H 1.088739 2.154611 3.429000 3.896426 3.400213 8 H 2.148045 1.089390 2.166610 3.407854 3.869127 9 C 3.761107 2.463217 1.481933 2.554810 3.825477 10 C 4.303058 3.830732 2.559304 1.498251 2.471009 11 H 3.399951 3.869432 3.414931 2.164822 1.089689 12 H 2.162732 3.402507 3.908306 3.423382 2.155987 13 S 2.767562 2.642532 2.404840 2.268458 2.400000 14 O 3.411241 3.802531 3.588190 2.870351 2.307168 15 O 2.703206 2.076952 2.171369 2.841526 3.319043 16 H 4.965800 4.224771 2.824842 2.234454 3.444431 17 H 4.884693 4.656531 3.505605 2.234454 2.679999 18 H 4.646523 3.437861 2.219616 2.824820 4.221170 19 H 4.059557 2.669868 2.219616 3.499348 4.650366 6 7 8 9 10 6 C 0.000000 7 H 2.161972 0.000000 8 H 3.401848 2.475233 0.000000 9 C 4.299271 4.617806 2.635666 0.000000 10 C 3.770118 5.391559 4.719032 3.082211 0.000000 11 H 2.148736 4.299132 4.958813 4.713585 2.640503 12 H 1.087908 2.490854 4.299819 5.386907 4.626980 13 S 2.655697 3.588344 3.417722 3.401745 3.201263 14 O 2.652777 4.148174 4.717277 4.754177 3.537507 15 O 3.270697 3.353014 2.430418 2.785888 3.901639 16 H 4.654398 6.043331 4.943608 2.791906 1.070000 17 H 4.070150 5.952004 5.621582 4.149871 1.070000 18 H 4.963586 5.575948 3.703091 1.070000 2.789817 19 H 4.879350 4.726473 2.383791 1.070000 4.149989 11 12 13 14 15 11 H 0.000000 12 H 2.478076 0.000000 13 S 3.081966 3.434008 0.000000 14 O 2.440734 3.005130 1.574737 0.000000 15 O 4.226331 4.154632 1.434158 2.967465 0.000000 16 H 3.707683 5.583928 3.761350 4.354460 4.185533 17 H 2.392273 4.738186 3.726280 3.607298 4.682419 18 H 4.939524 6.040538 3.881096 5.099489 3.505698 19 H 5.615531 5.945454 4.016946 5.486194 3.050809 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 2.155599 3.830422 0.000000 19 H 3.832070 5.216067 1.853294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597573 -1.650077 -1.049918 2 6 0 -0.699734 -1.479897 -0.578821 3 6 0 -1.238243 -0.189562 -0.366373 4 6 0 -0.437897 0.927316 -0.640062 5 6 0 0.875894 0.745957 -1.117284 6 6 0 1.393543 -0.528896 -1.321993 7 1 0 0.995992 -2.650929 -1.207745 8 1 0 -1.313921 -2.354849 -0.369046 9 6 0 -2.630597 -0.128494 0.137359 10 6 0 -0.889303 2.344211 -0.457321 11 1 0 1.494906 1.617437 -1.328874 12 1 0 2.408984 -0.657296 -1.690688 13 16 0 0.611713 0.021780 1.155551 14 8 0 1.971433 0.778150 0.912934 15 8 0 -0.325593 -1.032353 1.414531 16 1 0 -1.876039 2.549204 -0.097835 17 1 0 -0.224946 3.151118 -0.686299 18 1 0 -3.093072 0.819327 0.318056 19 1 0 -3.173443 -1.032222 0.320371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3915734 1.1938320 1.0681860 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 355.5605063504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137030681919 A.U. after 23 cycles NFock= 22 Conv=0.34D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.18341 -1.09812 -1.02898 -0.99781 -0.97506 Alpha occ. eigenvalues -- -0.87849 -0.85372 -0.79280 -0.74471 -0.72828 Alpha occ. eigenvalues -- -0.63151 -0.60836 -0.59222 -0.58091 -0.55037 Alpha occ. eigenvalues -- -0.53615 -0.52552 -0.52206 -0.51696 -0.50750 Alpha occ. eigenvalues -- -0.45418 -0.45081 -0.44292 -0.42332 -0.40544 Alpha occ. eigenvalues -- -0.38996 -0.34692 -0.33736 -0.29158 Alpha virt. eigenvalues -- -0.05626 -0.03424 -0.02471 0.02122 0.02652 Alpha virt. eigenvalues -- 0.08339 0.12513 0.12816 0.14139 0.15614 Alpha virt. eigenvalues -- 0.16633 0.16796 0.17181 0.17689 0.19701 Alpha virt. eigenvalues -- 0.21070 0.21338 0.21842 0.22180 0.22322 Alpha virt. eigenvalues -- 0.22380 0.22666 0.22774 0.28465 0.30244 Alpha virt. eigenvalues -- 0.30278 0.32665 0.33075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.273654 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.049874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.042244 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145587 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137909 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.836132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841162 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.287663 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.291447 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.824170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839426 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.837391 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.650817 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.541650 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851812 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845123 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854450 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.846146 Mulliken charges: 1 1 C -0.273654 2 C -0.049874 3 C -0.003343 4 C -0.042244 5 C -0.145587 6 C -0.137909 7 H 0.163868 8 H 0.158838 9 C -0.287663 10 C -0.291447 11 H 0.175830 12 H 0.160574 13 S 1.162609 14 O -0.650817 15 O -0.541650 16 H 0.148188 17 H 0.154877 18 H 0.145550 19 H 0.153854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.109786 2 C 0.108964 3 C -0.003343 4 C -0.042244 5 C 0.030243 6 C 0.022665 9 C 0.011740 10 C 0.011619 13 S 1.162609 14 O -0.650817 15 O -0.541650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6107 Y= -0.3459 Z= -0.2769 Tot= 1.6706 N-N= 3.555605063504D+02 E-N=-6.395855885592D+02 KE=-3.447052562942D+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 0.019897877 -0.040615290 0.009836759 2 6 -0.061361659 -0.032460807 0.020113715 3 6 0.161959643 -0.071808058 0.041555757 4 6 0.119494367 0.134806726 0.020409047 5 6 -0.062571901 -0.001835140 0.024476837 6 6 0.004688374 0.039066678 0.012174019 7 1 0.000128280 0.000348961 0.000686090 8 1 0.000636976 -0.002138380 0.000836950 9 6 -0.095961372 0.048110737 0.005331172 10 6 -0.073005674 -0.086526529 0.000812981 11 1 -0.000686745 0.002678425 -0.000815476 12 1 -0.000891041 0.000550244 -0.000066187 13 16 -0.055083478 0.091190157 -0.077741719 14 8 0.062238445 -0.095345402 -0.013030385 15 8 -0.020111854 0.014685041 -0.044474392 16 1 -0.001616974 0.001681424 0.000307889 17 1 0.001214302 -0.001598603 0.000209754 18 1 -0.000028273 -0.002580232 -0.000108464 19 1 0.001060706 0.001790050 -0.000514348 ------------------------------------------------------------------- Cartesian Forces: Max 0.161959643 RMS 0.049042382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113230360 RMS 0.026949374 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00789 0.00789 0.01005 0.01005 0.01432 Eigenvalues --- 0.01799 0.02066 0.02128 0.02134 0.02171 Eigenvalues --- 0.02550 0.03198 0.03781 0.04240 0.04813 Eigenvalues --- 0.07314 0.12053 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18599 Eigenvalues --- 0.20433 0.21927 0.22420 0.23660 0.25000 Eigenvalues --- 0.25000 0.32562 0.34349 0.34849 0.34883 Eigenvalues --- 0.34959 0.35055 0.36780 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41072 0.43097 0.44902 Eigenvalues --- 0.45713 0.46828 0.56431 1.007421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.37619582D-01 EMin= 7.89083884D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.06840116 RMS(Int)= 0.00257866 Iteration 2 RMS(Cart)= 0.00313584 RMS(Int)= 0.00034739 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00034725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034725 Iteration 1 RMS(Cart)= 0.00007885 RMS(Int)= 0.00002980 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00003252 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00003412 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003463 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 -0.02641 0.00000 -0.02466 -0.02482 2.60313 R2 2.64875 0.02575 0.00000 0.02239 0.02213 2.67087 R3 2.05742 -0.00033 0.00000 -0.00038 -0.00038 2.05704 R4 2.67254 0.03967 0.00000 0.04410 0.04365 2.71619 R5 2.05865 0.00222 0.00000 0.00258 0.00258 2.06123 R6 3.92487 0.03420 0.00000 0.00000 0.00000 3.92487 R7 2.64756 0.02636 0.00000 0.02495 0.02499 2.67255 R8 2.80045 -0.10577 0.00000 -0.12411 -0.12411 2.67634 R9 4.10329 0.03964 0.00000 0.07089 0.07140 4.17469 R10 2.66356 0.03456 0.00000 0.03201 0.03201 2.69557 R11 2.83128 -0.11323 0.00000 -0.13798 -0.13798 2.69330 R12 2.62877 -0.00854 0.00000 -0.00984 -0.00994 2.61883 R13 2.05921 0.00276 0.00000 0.00321 0.00321 2.06242 R14 4.53534 0.07687 0.00000 0.00000 0.00000 4.53534 R15 2.05585 0.00102 0.00000 0.00118 0.00118 2.05702 R16 2.02201 -0.00160 0.00000 -0.00177 -0.00177 2.02023 R17 2.02201 -0.00163 0.00000 -0.00180 -0.00180 2.02020 R18 2.02201 -0.00197 0.00000 -0.00218 -0.00218 2.01983 R19 2.02201 -0.00188 0.00000 -0.00208 -0.00208 2.01993 R20 2.97582 -0.11069 0.00000 -0.08901 -0.08901 2.88681 R21 2.71017 0.03343 0.00000 0.01725 0.01743 2.72760 A1 2.09166 -0.01199 0.00000 -0.01953 -0.02010 2.07157 A2 2.09785 0.00617 0.00000 0.01010 0.01029 2.10814 A3 2.09367 0.00582 0.00000 0.00943 0.00962 2.10329 A4 2.11503 0.01743 0.00000 0.02292 0.02303 2.13806 A5 2.08621 -0.00009 0.00000 -0.00087 -0.00082 2.08539 A6 1.75529 -0.01337 0.00000 -0.03372 -0.03432 1.72097 A7 2.08195 -0.01733 0.00000 -0.02205 -0.02233 2.05962 A8 1.66073 0.01538 0.00000 0.02581 0.02687 1.68760 A9 2.07199 0.00038 0.00000 0.00255 0.00234 2.07433 A10 2.03355 0.00268 0.00000 0.00556 0.00540 2.03895 A11 2.17764 -0.00306 0.00000 -0.00811 -0.00796 2.16968 A12 1.80239 -0.02093 0.00000 -0.04211 -0.04185 1.76055 A13 1.70329 0.02241 0.00000 0.04971 0.04949 1.75278 A14 2.08982 -0.03103 0.00000 -0.04268 -0.04266 2.04716 A15 2.16272 0.00710 0.00000 0.00908 0.00895 2.17167 A16 2.03064 0.02393 0.00000 0.03360 0.03345 2.06409 A17 2.11133 0.02065 0.00000 0.03311 0.03295 2.14428 A18 2.08556 -0.01022 0.00000 -0.01636 -0.01650 2.06906 A19 2.08629 -0.01043 0.00000 -0.01675 -0.01687 2.06942 A20 2.08654 0.00456 0.00000 0.00362 0.00312 2.08966 A21 2.09604 -0.00202 0.00000 -0.00132 -0.00115 2.09490 A22 2.10060 -0.00254 0.00000 -0.00230 -0.00212 2.09849 A23 2.09440 0.00185 0.00000 0.00352 0.00352 2.09791 A24 2.09440 0.00038 0.00000 0.00072 0.00072 2.09512 A25 2.09440 -0.00223 0.00000 -0.00424 -0.00424 2.09016 A26 2.09440 0.00121 0.00000 0.00230 0.00230 2.09670 A27 2.09440 0.00011 0.00000 0.00021 0.00021 2.09461 A28 2.09440 -0.00133 0.00000 -0.00252 -0.00252 2.09188 A29 2.80895 -0.04227 0.00000 -0.06155 -0.06155 2.74740 A30 1.67378 0.06902 0.00000 0.09398 0.09349 1.76727 A31 1.41142 0.07514 0.00000 0.11026 0.10941 1.52084 D1 -0.00001 0.00634 0.00000 0.03712 0.03694 0.03693 D2 3.14157 0.00421 0.00000 0.02016 0.02036 -3.12126 D3 -1.35851 0.01422 0.00000 0.02973 0.03084 -1.32767 D4 -3.14159 0.00126 0.00000 0.01689 0.01637 -3.12522 D5 -0.00001 -0.00087 0.00000 -0.00007 -0.00021 -0.00022 D6 1.78310 0.00914 0.00000 0.00950 0.01028 1.79337 D7 0.00002 0.00190 0.00000 -0.00021 -0.00035 -0.00034 D8 -3.14157 -0.00370 0.00000 -0.01788 -0.01827 3.12334 D9 -3.14159 0.00697 0.00000 0.01997 0.02015 -3.12144 D10 0.00001 0.00137 0.00000 0.00230 0.00224 0.00224 D11 -0.00001 -0.00597 0.00000 -0.03242 -0.03228 -0.03230 D12 3.14145 -0.00330 0.00000 -0.01056 -0.01036 3.13109 D13 -3.14159 -0.00385 0.00000 -0.01550 -0.01594 3.12566 D14 -0.00012 -0.00119 0.00000 0.00636 0.00598 0.00586 D15 0.91046 -0.01442 0.00000 -0.02882 -0.02862 0.88184 D16 3.02842 -0.01324 0.00000 -0.03006 -0.03016 2.99826 D17 0.00002 -0.00252 0.00000 -0.00860 -0.00847 -0.00845 D18 -3.14159 0.00343 0.00000 0.01689 0.01655 -3.12503 D19 -3.14143 -0.00543 0.00000 -0.03241 -0.03216 3.10960 D20 0.00014 0.00052 0.00000 -0.00693 -0.00713 -0.00699 D21 1.23576 -0.01624 0.00000 -0.05928 -0.05902 1.17674 D22 -1.90585 -0.01030 0.00000 -0.03379 -0.03400 -1.93985 D23 3.14111 0.00147 0.00000 -0.00986 -0.00978 3.13133 D24 -0.00048 0.00183 0.00000 -0.00847 -0.00839 -0.00888 D25 -0.00062 0.00432 0.00000 0.01348 0.01346 0.01285 D26 3.14098 0.00468 0.00000 0.01487 0.01485 -3.12736 D27 1.95395 -0.00598 0.00000 -0.00435 -0.00441 1.94954 D28 -1.18764 -0.00561 0.00000 -0.00296 -0.00302 -1.19067 D29 -0.07664 0.00374 0.00000 -0.01119 -0.01165 -0.08830 D30 -2.31941 0.00544 0.00000 -0.00754 -0.00715 -2.32657 D31 -0.00001 0.01079 0.00000 0.04541 0.04522 0.04520 D32 3.14158 0.00331 0.00000 0.01385 0.01350 -3.12811 D33 -3.14159 0.00528 0.00000 0.02181 0.02178 -3.11981 D34 0.00000 -0.00220 0.00000 -0.00975 -0.00993 -0.00994 D35 0.00013 -0.00315 0.00000 -0.01339 -0.01367 -0.01354 D36 -3.14147 -0.00270 0.00000 -0.01163 -0.01191 3.12981 D37 -3.14148 0.00261 0.00000 0.01130 0.01158 -3.12990 D38 0.00011 0.00306 0.00000 0.01306 0.01334 0.01345 D39 -0.00001 -0.01047 0.00000 -0.04099 -0.04153 -0.04154 D40 3.14158 -0.00485 0.00000 -0.02328 -0.02358 3.11800 D41 3.14159 -0.00299 0.00000 -0.00942 -0.00981 3.13178 D42 -0.00001 0.00263 0.00000 0.00829 0.00814 0.00814 D43 -1.61393 -0.00996 0.00000 -0.03381 -0.03253 -1.64646 D44 -2.24048 -0.01540 0.00000 -0.04327 -0.04455 -2.28503 Item Value Threshold Converged? Maximum Force 0.113230 0.000450 NO RMS Force 0.025619 0.000300 NO Maximum Displacement 0.349275 0.001800 NO RMS Displacement 0.067112 0.001200 NO Predicted change in Energy=-6.349312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994486 -1.214050 0.162597 2 6 0 -1.676793 -1.615409 0.150548 3 6 0 -0.584655 -0.681363 0.178072 4 6 0 -0.871041 0.703588 0.179104 5 6 0 -2.244308 1.087579 0.141670 6 6 0 -3.282425 0.169665 0.157817 7 1 0 -3.800012 -1.946172 0.156336 8 1 0 -1.439990 -2.680033 0.134753 9 6 0 0.722559 -1.226312 0.175050 10 6 0 0.117015 1.730719 0.185454 11 1 0 -2.488301 2.151266 0.128828 12 1 0 -4.316035 0.510965 0.149919 13 16 0 -1.731681 0.111482 -1.990101 14 8 0 -2.712486 1.235709 -2.318425 15 8 0 -1.257245 -1.244428 -1.849472 16 1 0 1.155069 1.476565 0.202367 17 1 0 -0.179282 2.757678 0.174923 18 1 0 1.574449 -0.580502 0.185241 19 1 0 0.860461 -2.286335 0.161264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377515 0.000000 3 C 2.468051 1.437346 0.000000 4 C 2.861229 2.455158 1.414252 0.000000 5 C 2.420889 2.761938 2.425888 1.426434 0.000000 6 C 1.413365 2.400958 2.828890 2.469878 1.385825 7 H 1.088537 2.148836 3.455247 3.949762 3.409410 8 H 2.136899 1.090756 2.174432 3.431408 3.852516 9 C 3.717086 2.430820 1.416258 2.502817 3.762647 10 C 4.284113 3.796780 2.512078 1.425233 2.447732 11 H 3.403339 3.853162 3.413222 2.171136 1.091387 12 H 2.173093 3.389258 3.917350 3.450499 2.150489 13 S 2.825919 2.750917 2.577837 2.407642 2.400000 14 O 3.498044 3.911184 3.799385 3.148289 2.508625 15 O 2.658449 2.076951 2.209152 2.838845 3.221366 16 H 4.945685 4.193141 2.771983 2.168676 3.422099 17 H 4.868281 4.622448 3.462852 2.167448 2.656063 18 H 4.612707 3.412157 2.161471 2.762127 4.167410 19 H 4.001301 2.624483 2.159763 3.455150 4.585115 6 7 8 9 10 6 C 0.000000 7 H 2.178225 0.000000 8 H 3.393505 2.471583 0.000000 9 C 4.241337 4.579541 2.606060 0.000000 10 C 3.740834 5.372473 4.677774 3.018414 0.000000 11 H 2.134997 4.302364 4.943727 4.660450 2.639647 12 H 1.088530 2.510746 4.295851 5.329746 4.597933 13 S 2.649857 3.622033 3.520319 3.535656 3.282170 14 O 2.755549 4.175107 4.792740 4.906984 3.810580 15 O 3.182801 3.313816 2.455913 2.831720 3.857591 16 H 4.626156 6.022464 4.900634 2.737400 1.068848 17 H 4.040742 5.936012 5.582088 4.084788 1.068900 18 H 4.914542 5.545333 3.673884 1.069061 2.732372 19 H 4.816165 4.672873 2.334047 1.069045 4.085342 11 12 13 14 15 11 H 0.000000 12 H 2.455940 0.000000 13 S 3.036948 3.379076 0.000000 14 O 2.622509 3.031393 1.527632 0.000000 15 O 4.118241 4.054031 1.443384 2.913541 0.000000 16 H 3.706046 5.555908 3.873460 4.622812 4.175297 17 H 2.387767 4.707555 3.754947 3.866562 4.612703 18 H 4.896088 5.990856 4.017643 5.286282 3.549556 19 H 5.559457 5.883972 4.134864 5.596392 3.100534 16 17 18 19 16 H 0.000000 17 H 1.849999 0.000000 18 H 2.099452 3.770826 0.000000 19 H 3.774640 5.150080 1.849384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478820 -1.656454 -1.094937 2 6 0 -0.733504 -1.524569 -0.454292 3 6 0 -1.342878 -0.245913 -0.210026 4 6 0 -0.655803 0.924571 -0.607524 5 6 0 0.619559 0.756892 -1.224007 6 6 0 1.169458 -0.487534 -1.487683 7 1 0 0.907717 -2.639874 -1.278903 8 1 0 -1.268479 -2.417541 -0.128485 9 6 0 -2.597513 -0.250964 0.446976 10 6 0 -1.139201 2.250172 -0.406528 11 1 0 1.173382 1.647093 -1.527238 12 1 0 2.137052 -0.566021 -1.980126 13 16 0 0.862865 0.112581 1.075051 14 8 0 2.189956 0.786999 0.732047 15 8 0 -0.035297 -0.963501 1.419591 16 1 0 -2.086228 2.410614 0.062339 17 1 0 -0.555261 3.086427 -0.726276 18 1 0 -3.094600 0.670268 0.664069 19 1 0 -3.050323 -1.177452 0.728827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4105546 1.1379376 1.0346720 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.1452615207 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997152 0.010188 -0.071222 -0.022607 Ang= 8.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731342115534E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009961105 -0.023252792 0.008781792 2 6 -0.037578394 -0.025541600 0.011173159 3 6 0.105130464 -0.058899532 0.026800324 4 6 0.072803668 0.095312613 0.013884825 5 6 -0.048518805 -0.000701274 0.013482396 6 6 0.006759664 0.026149158 0.009328739 7 1 0.000000495 0.001415555 0.000805826 8 1 0.000869357 -0.001984645 0.000619244 9 6 -0.061477160 0.032108881 0.005026186 10 6 -0.050313415 -0.058311671 0.000730757 11 1 0.000104544 0.002296122 -0.000921434 12 1 -0.001088810 -0.000002091 0.000068270 13 16 -0.043553554 0.064793681 -0.056923154 14 8 0.054662396 -0.074733000 0.000825969 15 8 -0.022863060 0.018864021 -0.033844301 16 1 0.002617332 0.003684959 0.000332222 17 1 0.003362308 0.002715539 0.000336007 18 1 0.004444589 -0.002414649 -0.000197617 19 1 0.004677274 -0.001499276 -0.000309211 ------------------------------------------------------------------- Cartesian Forces: Max 0.105130464 RMS 0.034254443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090271172 RMS 0.017934399 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.39D-02 DEPred=-6.35D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0058D+00 Trust test= 1.01D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00789 0.01005 0.01005 0.01461 Eigenvalues --- 0.01788 0.02067 0.02134 0.02135 0.02172 Eigenvalues --- 0.02636 0.03319 0.03796 0.04319 0.04868 Eigenvalues --- 0.07299 0.11957 0.15532 0.15992 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.18374 Eigenvalues --- 0.20259 0.21750 0.22428 0.23146 0.24962 Eigenvalues --- 0.25716 0.30530 0.33896 0.34852 0.34892 Eigenvalues --- 0.34967 0.35058 0.36900 0.37230 0.37230 Eigenvalues --- 0.37230 0.37612 0.41663 0.43107 0.45426 Eigenvalues --- 0.46206 0.48259 0.52863 1.029381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.59580959D-02 EMin= 7.89080634D-03 Quartic linear search produced a step of 1.63571. Iteration 1 RMS(Cart)= 0.09073504 RMS(Int)= 0.01358269 Iteration 2 RMS(Cart)= 0.01496357 RMS(Int)= 0.00148775 Iteration 3 RMS(Cart)= 0.00023157 RMS(Int)= 0.00148319 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00148319 Iteration 1 RMS(Cart)= 0.00029652 RMS(Int)= 0.00013478 Iteration 2 RMS(Cart)= 0.00008169 RMS(Int)= 0.00014757 Iteration 3 RMS(Cart)= 0.00002254 RMS(Int)= 0.00015503 Iteration 4 RMS(Cart)= 0.00000621 RMS(Int)= 0.00015732 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00015797 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00015815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60313 -0.01177 -0.04059 0.01733 -0.02371 2.57941 R2 2.67087 0.01684 0.03619 0.00813 0.04334 2.71422 R3 2.05704 -0.00096 -0.00062 -0.00532 -0.00595 2.05109 R4 2.71619 0.02712 0.07141 0.02876 0.09926 2.81545 R5 2.06123 0.00212 0.00422 0.00576 0.00999 2.07122 R6 3.92487 0.02435 0.00000 0.00000 0.00000 3.92487 R7 2.67255 0.03376 0.04088 0.10587 0.14756 2.82011 R8 2.67634 -0.05918 -0.20300 0.01518 -0.18783 2.48851 R9 4.17469 0.02685 0.11679 0.03101 0.15149 4.32618 R10 2.69557 0.02975 0.05236 0.05647 0.10905 2.80462 R11 2.69330 -0.06814 -0.22570 -0.01718 -0.24288 2.45043 R12 2.61883 -0.00910 -0.01626 -0.02508 -0.04185 2.57698 R13 2.06242 0.00223 0.00525 0.00435 0.00960 2.07202 R14 4.53534 0.04974 0.00000 0.00000 0.00000 4.53534 R15 2.05702 0.00103 0.00192 0.00307 0.00500 2.06202 R16 2.02023 0.00208 -0.00290 0.01969 0.01679 2.03702 R17 2.02020 0.00209 -0.00295 0.01988 0.01693 2.03713 R18 2.01983 0.00167 -0.00356 0.01838 0.01482 2.03465 R19 2.01993 0.00167 -0.00340 0.01806 0.01466 2.03459 R20 2.88681 -0.09027 -0.14560 -0.12125 -0.26686 2.61995 R21 2.72760 0.01067 0.02852 -0.01989 0.00873 2.73633 A1 2.07157 -0.00373 -0.03287 0.03189 -0.00442 2.06714 A2 2.10814 0.00299 0.01684 -0.00135 0.01648 2.12462 A3 2.10329 0.00066 0.01573 -0.03081 -0.01406 2.08923 A4 2.13806 0.00900 0.03767 -0.01509 0.02120 2.15926 A5 2.08539 0.00050 -0.00134 0.00637 0.00512 2.09051 A6 1.72097 -0.00817 -0.05613 0.01655 -0.04139 1.67958 A7 2.05962 -0.00952 -0.03652 0.00811 -0.02924 2.03038 A8 1.68760 0.01120 0.04395 0.01110 0.05819 1.74579 A9 2.07433 -0.00303 0.00383 -0.02587 -0.02418 2.05015 A10 2.03895 0.00336 0.00883 0.01618 0.02500 2.06395 A11 2.16968 -0.00035 -0.01302 0.00977 -0.00190 2.16777 A12 1.76055 -0.01508 -0.06845 -0.02647 -0.09275 1.66779 A13 1.75278 0.01529 0.08095 0.03691 0.11506 1.86785 A14 2.04716 -0.01831 -0.06978 0.01100 -0.05854 1.98862 A15 2.17167 0.00387 0.01464 -0.00813 0.00602 2.17769 A16 2.06409 0.01436 0.05472 -0.00269 0.05146 2.11555 A17 2.14428 0.01065 0.05390 -0.02000 0.03103 2.17531 A18 2.06906 -0.00603 -0.02699 -0.00005 -0.02764 2.04142 A19 2.06942 -0.00478 -0.02760 0.01911 -0.00884 2.06058 A20 2.08966 0.00498 0.00511 0.01470 0.01637 2.10603 A21 2.09490 -0.00290 -0.00187 -0.01495 -0.01585 2.07905 A22 2.09849 -0.00215 -0.00346 -0.00006 -0.00238 2.09611 A23 2.09791 0.00322 0.00575 0.02943 0.03518 2.13310 A24 2.09512 0.00288 0.00118 0.03717 0.03834 2.13346 A25 2.09016 -0.00610 -0.00693 -0.06660 -0.07354 2.01662 A26 2.09670 0.00297 0.00376 0.03140 0.03510 2.13180 A27 2.09461 0.00254 0.00035 0.03468 0.03496 2.12957 A28 2.09188 -0.00551 -0.00412 -0.06610 -0.07028 2.02160 A29 2.74740 -0.03686 -0.10068 -0.11303 -0.21371 2.53369 A30 1.76727 0.03858 0.15293 0.02721 0.18088 1.94816 A31 1.52084 0.04120 0.17897 -0.05223 0.12481 1.64564 D1 0.03693 0.00522 0.06041 0.05172 0.11246 0.14939 D2 -3.12126 0.00329 0.03330 0.00754 0.04227 -3.07899 D3 -1.32767 0.01167 0.05045 0.03263 0.08693 -1.24074 D4 -3.12522 0.00108 0.02677 0.03656 0.06169 -3.06352 D5 -0.00022 -0.00084 -0.00034 -0.00762 -0.00850 -0.00872 D6 1.79337 0.00754 0.01681 0.01747 0.03616 1.82953 D7 -0.00034 0.00131 -0.00058 0.00317 0.00185 0.00151 D8 3.12334 -0.00307 -0.02988 -0.01645 -0.04791 3.07544 D9 -3.12144 0.00540 0.03296 0.01794 0.05119 -3.07025 D10 0.00224 0.00102 0.00366 -0.00169 0.00143 0.00368 D11 -0.03230 -0.00490 -0.05281 -0.05594 -0.10645 -0.13875 D12 3.13109 -0.00336 -0.01695 -0.05987 -0.07568 3.05541 D13 3.12566 -0.00309 -0.02608 -0.01237 -0.03877 3.08688 D14 0.00586 -0.00155 0.00978 -0.01630 -0.00800 -0.00214 D15 0.88184 -0.00814 -0.04682 0.10510 0.05953 0.94137 D16 2.99826 -0.00672 -0.04933 0.11825 0.06854 3.06681 D17 -0.00845 -0.00151 -0.01386 0.00720 -0.00669 -0.01514 D18 -3.12503 0.00200 0.02708 -0.00133 0.02323 -3.10180 D19 3.10960 -0.00314 -0.05260 0.01148 -0.03913 3.07046 D20 -0.00699 0.00038 -0.01167 0.00295 -0.00921 -0.01620 D21 1.17674 -0.01069 -0.09654 -0.01965 -0.11242 1.06432 D22 -1.93985 -0.00718 -0.05561 -0.02819 -0.08250 -2.02234 D23 3.13133 0.00126 -0.01600 -0.00182 -0.01726 3.11407 D24 -0.00888 0.00154 -0.01373 0.00071 -0.01245 -0.02133 D25 0.01285 0.00293 0.02202 -0.00550 0.01603 0.02887 D26 -3.12736 0.00321 0.02430 -0.00297 0.02083 -3.10652 D27 1.94954 -0.00450 -0.00722 -0.00572 -0.01301 1.93653 D28 -1.19067 -0.00422 -0.00494 -0.00319 -0.00820 -1.19887 D29 -0.08830 0.00489 -0.01906 0.13115 0.10883 0.02053 D30 -2.32657 0.00513 -0.01170 0.11635 0.10698 -2.21959 D31 0.04520 0.00802 0.07396 0.04642 0.11909 0.16429 D32 -3.12811 0.00220 0.02209 0.01140 0.03190 -3.09621 D33 -3.11981 0.00461 0.03563 0.05432 0.08976 -3.03005 D34 -0.00994 -0.00121 -0.01625 0.01930 0.00257 -0.00737 D35 -0.01354 -0.00227 -0.02236 -0.00313 -0.02597 -0.03951 D36 3.12981 -0.00172 -0.01948 0.01543 -0.00453 3.12528 D37 -3.12990 0.00171 0.01894 -0.01192 0.00751 -3.12239 D38 0.01345 0.00226 0.02182 0.00664 0.02894 0.04239 D39 -0.04154 -0.00843 -0.06793 -0.05286 -0.12357 -0.16511 D40 3.11800 -0.00403 -0.03857 -0.03304 -0.07319 3.04481 D41 3.13178 -0.00259 -0.01604 -0.01750 -0.03519 3.09659 D42 0.00814 0.00181 0.01332 0.00232 0.01519 0.02332 D43 -1.64646 -0.00609 -0.05320 -0.04243 -0.09192 -1.73838 D44 -2.28503 -0.01185 -0.07287 -0.01642 -0.09300 -2.37803 Item Value Threshold Converged? Maximum Force 0.090271 0.000450 NO RMS Force 0.017075 0.000300 NO Maximum Displacement 0.466854 0.001800 NO RMS Displacement 0.089023 0.001200 NO Predicted change in Energy=-6.044065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971967 -1.238277 0.221000 2 6 0 -1.670653 -1.640387 0.131441 3 6 0 -0.510252 -0.708902 0.205734 4 6 0 -0.801443 0.754751 0.205391 5 6 0 -2.245942 1.081375 0.108362 6 6 0 -3.255153 0.169779 0.208881 7 1 0 -3.790160 -1.951336 0.234437 8 1 0 -1.433559 -2.709202 0.079246 9 6 0 0.702356 -1.222432 0.206296 10 6 0 0.098789 1.687882 0.222860 11 1 0 -2.513308 2.143631 0.059721 12 1 0 -4.294323 0.502530 0.216903 13 16 0 -1.762887 0.269620 -2.097928 14 8 0 -2.745494 1.128712 -2.565473 15 8 0 -1.408619 -1.114170 -1.860584 16 1 0 1.151368 1.467462 0.275354 17 1 0 -0.161501 2.732483 0.206864 18 1 0 1.587026 -0.607109 0.232880 19 1 0 0.876534 -2.285798 0.174559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364966 0.000000 3 C 2.518037 1.489870 0.000000 4 C 2.946791 2.549055 1.492338 0.000000 5 C 2.433225 2.781992 2.495434 1.484141 0.000000 6 C 1.436302 2.406935 2.882112 2.522478 1.363678 7 H 1.085391 2.144669 3.507458 4.031895 3.405560 8 H 2.133170 1.096040 2.206739 3.523416 3.876763 9 C 3.674386 2.410697 1.316864 2.484082 3.742937 10 C 4.241692 3.770498 2.473014 1.296709 2.424607 11 H 3.416676 3.877370 3.488624 2.209228 1.096466 12 H 2.186104 3.388664 3.973272 3.501994 2.131363 13 S 3.018784 2.937127 2.798831 2.542637 2.400000 14 O 3.663108 4.012049 4.006584 3.405418 2.720512 15 O 2.606233 2.076951 2.289317 2.851277 3.065660 16 H 4.932127 4.200386 2.739049 2.079982 3.423254 17 H 4.864756 4.626577 3.459012 2.078690 2.660969 18 H 4.602492 3.419126 2.099922 2.749582 4.190241 19 H 3.988787 2.628037 2.100178 3.472966 4.592613 6 7 8 9 10 6 C 0.000000 7 H 2.187697 0.000000 8 H 3.409332 2.480325 0.000000 9 C 4.195251 4.551350 2.605525 0.000000 10 C 3.681542 5.326158 4.658655 2.972288 0.000000 11 H 2.113923 4.292974 4.971542 4.657505 2.656571 12 H 1.091175 2.505184 4.303272 5.286058 4.550223 13 S 2.749216 3.805576 3.704311 3.689591 3.295961 14 O 2.979319 4.291564 4.842034 5.009815 4.022116 15 O 3.056288 3.280502 2.511511 2.956336 3.803224 16 H 4.594108 6.009039 4.915774 2.727986 1.076692 17 H 4.017230 5.925039 5.589844 4.048160 1.076660 18 H 4.904164 5.542659 3.683250 1.077947 2.735312 19 H 4.806441 4.679047 2.350508 1.078004 4.049365 11 12 13 14 15 11 H 0.000000 12 H 2.426918 0.000000 13 S 2.954741 3.438147 0.000000 14 O 2.824114 3.245396 1.386418 0.000000 15 O 3.939692 3.906015 1.448003 2.704556 0.000000 16 H 3.732768 5.530829 3.944639 4.834313 4.216704 17 H 2.428867 4.696063 3.733925 4.115210 4.541628 18 H 4.940576 5.985133 4.174114 5.441928 3.689660 19 H 5.578894 5.874890 4.319826 5.682054 3.276651 16 17 18 19 16 H 0.000000 17 H 1.824444 0.000000 18 H 2.120247 3.769734 0.000000 19 H 3.764658 5.124617 1.823786 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201883 -1.843803 -0.946511 2 6 0 -0.852502 -1.579428 -0.120975 3 6 0 -1.476836 -0.233850 0.018096 4 6 0 -0.797841 0.912723 -0.653774 5 6 0 0.448563 0.539904 -1.368027 6 6 0 0.864204 -0.740673 -1.584787 7 1 0 0.586368 -2.850396 -1.076956 8 1 0 -1.336419 -2.398522 0.423281 9 6 0 -2.551516 -0.119995 0.770579 10 6 0 -1.192883 2.146181 -0.590692 11 1 0 1.011525 1.352272 -1.842757 12 1 0 1.746561 -0.933348 -2.197147 13 16 0 1.105750 0.339978 0.931568 14 8 0 2.385759 0.696322 0.535652 15 8 0 0.267283 -0.738102 1.412641 16 1 0 -2.085064 2.435613 -0.062008 17 1 0 -0.659670 2.942138 -1.081948 18 1 0 -3.039888 0.826704 0.935574 19 1 0 -2.998174 -0.966219 1.267061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4183822 1.0805171 0.9885418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3152583442 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995143 0.069174 -0.068631 0.013943 Ang= 11.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224953235866E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004241825 0.000336607 0.005185227 2 6 -0.005617381 -0.004929495 0.009199925 3 6 -0.029223220 0.005037841 0.010252809 4 6 -0.053491491 -0.047791756 0.002817842 5 6 -0.004013791 0.004037447 0.009218752 6 6 0.001499785 0.000065521 0.004158555 7 1 -0.000270674 0.000680020 0.000670736 8 1 0.000933450 0.002045260 -0.000941204 9 6 0.030493292 -0.007660534 0.003804521 10 6 0.041167172 0.040233623 0.003987114 11 1 0.003196919 -0.000141138 -0.000225021 12 1 -0.000719613 -0.001368899 0.000479735 13 16 0.024891162 -0.023587148 -0.007566356 14 8 -0.019948712 0.011106875 -0.018031125 15 8 -0.012166968 0.015913194 -0.023548138 16 1 0.005510209 0.004367004 0.000295682 17 1 0.004177247 0.005617340 0.000067329 18 1 0.004782685 -0.002076427 0.000159845 19 1 0.004558104 -0.001885336 0.000013771 ------------------------------------------------------------------- Cartesian Forces: Max 0.053491491 RMS 0.015670921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071501654 RMS 0.010301248 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.06D-02 DEPred=-6.04D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 8.4853D-01 2.2343D+00 Trust test= 8.38D-01 RLast= 7.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00791 0.01005 0.01005 0.01508 Eigenvalues --- 0.01781 0.02083 0.02138 0.02147 0.02179 Eigenvalues --- 0.02608 0.03228 0.03791 0.04431 0.04774 Eigenvalues --- 0.07085 0.11915 0.14225 0.15910 0.15947 Eigenvalues --- 0.15975 0.16000 0.16001 0.16002 0.17418 Eigenvalues --- 0.19630 0.21270 0.21926 0.23038 0.24925 Eigenvalues --- 0.25514 0.33630 0.34849 0.34887 0.34960 Eigenvalues --- 0.35055 0.37128 0.37175 0.37230 0.37230 Eigenvalues --- 0.37254 0.40900 0.42853 0.44917 0.45918 Eigenvalues --- 0.46787 0.52097 0.56695 1.039541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.63763379D-02 EMin= 7.89092609D-03 Quartic linear search produced a step of -0.09897. Iteration 1 RMS(Cart)= 0.10977282 RMS(Int)= 0.00470774 Iteration 2 RMS(Cart)= 0.00449586 RMS(Int)= 0.00048816 Iteration 3 RMS(Cart)= 0.00001996 RMS(Int)= 0.00048799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048799 Iteration 1 RMS(Cart)= 0.00012075 RMS(Int)= 0.00002872 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00003035 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00003096 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57941 -0.00504 0.00235 -0.01232 -0.01007 2.56934 R2 2.71422 -0.00165 -0.00429 0.00571 0.00131 2.71553 R3 2.05109 -0.00023 0.00059 -0.00175 -0.00117 2.04992 R4 2.81545 -0.00308 -0.00982 0.01785 0.00824 2.82369 R5 2.07122 -0.00175 -0.00099 -0.00194 -0.00292 2.06829 R6 3.92487 0.01364 0.00000 0.00000 0.00000 3.92487 R7 2.82011 -0.00206 -0.01460 0.02736 0.01255 2.83266 R8 2.48851 0.04121 0.01859 0.05577 0.07436 2.56287 R9 4.32618 0.01672 -0.01499 0.17878 0.16308 4.48926 R10 2.80462 -0.00386 -0.01079 0.01463 0.00380 2.80842 R11 2.45043 0.07150 0.02404 0.12273 0.14677 2.59719 R12 2.57698 0.00093 0.00414 -0.00809 -0.00396 2.57302 R13 2.07202 -0.00091 -0.00095 -0.00008 -0.00103 2.07099 R14 4.53534 0.02472 0.00000 0.00000 0.00000 4.53534 R15 2.06202 0.00027 -0.00049 0.00165 0.00116 2.06318 R16 2.03702 0.00274 -0.00166 0.00934 0.00767 2.04470 R17 2.03713 0.00260 -0.00168 0.00904 0.00737 2.04450 R18 2.03465 0.00451 -0.00147 0.01274 0.01127 2.04592 R19 2.03459 0.00444 -0.00145 0.01256 0.01111 2.04570 R20 2.61995 0.02710 0.02641 -0.01387 0.01254 2.63249 R21 2.73633 -0.00346 -0.00086 -0.00199 -0.00271 2.73362 A1 2.06714 -0.00204 0.00044 -0.00778 -0.00859 2.05855 A2 2.12462 0.00177 -0.00163 0.00904 0.00769 2.13232 A3 2.08923 0.00016 0.00139 -0.00419 -0.00252 2.08671 A4 2.15926 0.00239 -0.00210 0.00246 -0.00083 2.15843 A5 2.09051 0.00249 -0.00051 0.01092 0.01028 2.10079 A6 1.67958 -0.00413 0.00410 -0.01894 -0.01594 1.66364 A7 2.03038 -0.00499 0.00289 -0.01842 -0.01570 2.01468 A8 1.74579 0.00246 -0.00576 0.01023 0.00543 1.75122 A9 2.05015 -0.00001 0.00239 -0.00699 -0.00567 2.04448 A10 2.06395 0.00329 -0.00247 0.02114 0.01914 2.08309 A11 2.16777 -0.00324 0.00019 -0.01539 -0.01480 2.15297 A12 1.66779 -0.00473 0.00918 -0.02961 -0.02126 1.64653 A13 1.86785 0.00639 -0.01139 0.06051 0.04979 1.91764 A14 1.98862 -0.00144 0.00579 -0.01865 -0.01425 1.97437 A15 2.17769 -0.00160 -0.00060 -0.00381 -0.00392 2.17377 A16 2.11555 0.00299 -0.00509 0.02074 0.01612 2.13167 A17 2.17531 0.00041 -0.00307 0.00267 -0.00230 2.17301 A18 2.04142 -0.00348 0.00274 -0.02249 -0.02023 2.02119 A19 2.06058 0.00272 0.00087 0.01009 0.01025 2.07083 A20 2.10603 -0.00021 -0.00162 -0.00050 -0.00312 2.10291 A21 2.07905 -0.00157 0.00157 -0.00973 -0.00774 2.07131 A22 2.09611 0.00173 0.00024 0.00841 0.00903 2.10514 A23 2.13310 0.00317 -0.00348 0.02208 0.01860 2.15169 A24 2.13346 0.00269 -0.00379 0.02022 0.01642 2.14988 A25 2.01662 -0.00586 0.00728 -0.04230 -0.03502 1.98160 A26 2.13180 0.00366 -0.00347 0.02417 0.02070 2.15250 A27 2.12957 0.00368 -0.00346 0.02406 0.02060 2.15018 A28 2.02160 -0.00734 0.00696 -0.04832 -0.04136 1.98024 A29 2.53369 -0.01741 0.02115 -0.10017 -0.07902 2.45467 A30 1.94816 0.01392 -0.01790 0.07599 0.05727 2.00543 A31 1.64564 0.01815 -0.01235 0.11377 0.10000 1.74564 D1 0.14939 0.00337 -0.01113 0.11452 0.10345 0.25284 D2 -3.07899 0.00144 -0.00418 0.04168 0.03741 -3.04157 D3 -1.24074 0.00245 -0.00860 0.04493 0.03655 -1.20419 D4 -3.06352 0.00172 -0.00611 0.06668 0.06056 -3.00296 D5 -0.00872 -0.00021 0.00084 -0.00615 -0.00548 -0.01419 D6 1.82953 0.00080 -0.00358 -0.00290 -0.00634 1.82319 D7 0.00151 -0.00052 -0.00018 -0.01633 -0.01654 -0.01503 D8 3.07544 -0.00130 0.00474 -0.04702 -0.04207 3.03337 D9 -3.07025 0.00103 -0.00507 0.02994 0.02475 -3.04549 D10 0.00368 0.00024 -0.00014 -0.00074 -0.00078 0.00290 D11 -0.13875 -0.00220 0.01054 -0.08665 -0.07633 -0.21508 D12 3.05541 -0.00301 0.00749 -0.06121 -0.05341 3.00200 D13 3.08688 -0.00067 0.00384 -0.01742 -0.01441 3.07247 D14 -0.00214 -0.00147 0.00079 0.00802 0.00850 0.00636 D15 0.94137 -0.00629 -0.00589 -0.07493 -0.08070 0.86066 D16 3.06681 -0.00424 -0.00678 -0.06633 -0.07312 2.99369 D17 -0.01514 -0.00191 0.00066 -0.03214 -0.03147 -0.04661 D18 -3.10180 -0.00103 -0.00230 0.00271 0.00046 -3.10134 D19 3.07046 -0.00083 0.00387 -0.05802 -0.05426 3.01620 D20 -0.01620 0.00005 0.00091 -0.02317 -0.02233 -0.03853 D21 1.06432 -0.00388 0.01113 -0.10549 -0.09475 0.96957 D22 -2.02234 -0.00300 0.00816 -0.07064 -0.06282 -2.08516 D23 3.11407 0.00171 0.00171 -0.01726 -0.01555 3.09852 D24 -0.02133 0.00159 0.00123 -0.01811 -0.01687 -0.03820 D25 0.02887 0.00072 -0.00159 0.00965 0.00848 0.03736 D26 -3.10652 0.00060 -0.00206 0.00880 0.00716 -3.09936 D27 1.93653 -0.00213 0.00129 0.01158 0.01244 1.94897 D28 -1.19887 -0.00224 0.00081 0.01073 0.01111 -1.18775 D29 0.02053 -0.00143 -0.01077 -0.03225 -0.04320 -0.02267 D30 -2.21959 0.00204 -0.01059 -0.02352 -0.03469 -2.25428 D31 0.16429 0.00463 -0.01179 0.13020 0.11851 0.28280 D32 -3.09621 0.00129 -0.00316 0.03271 0.03032 -3.06589 D33 -3.03005 0.00363 -0.00888 0.09593 0.08678 -2.94328 D34 -0.00737 0.00029 -0.00025 -0.00156 -0.00141 -0.00878 D35 -0.03951 -0.00061 0.00257 -0.02342 -0.02109 -0.06060 D36 3.12528 -0.00061 0.00045 -0.01820 -0.01799 3.10729 D37 -3.12239 0.00048 -0.00074 0.01506 0.01456 -3.10783 D38 0.04239 0.00047 -0.00286 0.02028 0.01766 0.06005 D39 -0.16511 -0.00369 0.01223 -0.11220 -0.10012 -0.26523 D40 3.04481 -0.00277 0.00724 -0.08051 -0.07343 2.97138 D41 3.09659 0.00007 0.00348 -0.01169 -0.00769 3.08890 D42 0.02332 0.00099 -0.00150 0.02000 0.01900 0.04233 D43 -1.73838 -0.00592 0.00910 -0.09477 -0.08592 -1.82431 D44 -2.37803 -0.00640 0.00920 -0.10855 -0.09910 -2.47712 Item Value Threshold Converged? Maximum Force 0.071502 0.000450 NO RMS Force 0.009939 0.000300 NO Maximum Displacement 0.523675 0.001800 NO RMS Displacement 0.108472 0.001200 NO Predicted change in Energy=-1.635109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968390 -1.232104 0.229417 2 6 0 -1.677173 -1.635678 0.093401 3 6 0 -0.504308 -0.719985 0.229847 4 6 0 -0.784950 0.752358 0.249423 5 6 0 -2.223637 1.074798 0.062702 6 6 0 -3.239333 0.178862 0.202585 7 1 0 -3.794108 -1.935278 0.251068 8 1 0 -1.435637 -2.700246 0.014219 9 6 0 0.747957 -1.240612 0.239703 10 6 0 0.179542 1.728720 0.322758 11 1 0 -2.468830 2.140832 -0.004341 12 1 0 -4.278739 0.512949 0.207416 13 16 0 -1.953288 0.279310 -2.185433 14 8 0 -3.022610 0.957207 -2.766467 15 8 0 -1.505837 -1.065617 -1.896423 16 1 0 1.235639 1.514912 0.428049 17 1 0 -0.046118 2.787318 0.304457 18 1 0 1.642536 -0.634583 0.296248 19 1 0 0.948099 -2.302550 0.187315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359637 0.000000 3 C 2.516737 1.494230 0.000000 4 C 2.950576 2.554040 1.498978 0.000000 5 C 2.429866 2.765184 2.491039 1.486153 0.000000 6 C 1.436995 2.396835 2.879068 2.520930 1.361583 7 H 1.084773 2.143836 3.507160 4.034653 3.400356 8 H 2.133327 1.094493 2.198933 3.521248 3.856715 9 C 3.716370 2.461450 1.356214 2.514324 3.771315 10 C 4.322576 3.849567 2.544099 1.374374 2.504098 11 H 3.417733 3.859832 3.478285 2.197205 1.095922 12 H 2.182363 3.376054 3.970763 3.502234 2.135430 13 S 3.024286 2.989399 2.988597 2.741771 2.400000 14 O 3.710976 4.088044 4.258253 3.760941 2.942173 15 O 2.585725 2.076951 2.375615 2.903337 2.989111 16 H 5.025874 4.303798 2.839272 2.167066 3.506247 17 H 4.970015 4.718875 3.537892 2.165632 2.780784 18 H 4.649960 3.473299 2.149567 2.796155 4.233653 19 H 4.060359 2.710276 2.148443 3.512802 4.634859 6 7 8 9 10 6 C 0.000000 7 H 2.186255 0.000000 8 H 3.402655 2.490715 0.000000 9 C 4.232583 4.594893 2.636182 0.000000 10 C 3.755690 5.405545 4.724377 3.024389 0.000000 11 H 2.117976 4.293748 4.950139 4.673483 2.700130 12 H 1.091789 2.496115 4.294785 5.323879 4.622518 13 S 2.714154 3.772208 3.739543 3.935501 3.597328 14 O 3.077021 4.250552 4.860829 5.299495 4.515786 15 O 2.993254 3.256411 2.515451 3.110184 3.946338 16 H 4.675600 6.101925 5.007447 2.804679 1.082655 17 H 4.124445 6.029361 5.668188 4.105967 1.082537 18 H 4.950061 5.590254 3.717748 1.082008 2.779614 19 H 4.867466 4.756835 2.422875 1.081903 4.106113 11 12 13 14 15 11 H 0.000000 12 H 2.443484 0.000000 13 S 2.913453 3.344853 0.000000 14 O 3.055647 3.258712 1.393053 0.000000 15 O 3.845601 3.821910 1.446571 2.673835 0.000000 16 H 3.781775 5.609008 4.304213 5.352443 4.424702 17 H 2.526427 4.805960 4.015837 4.651815 4.671163 18 H 4.969568 6.032099 4.463618 5.803241 3.860809 19 H 5.608546 5.936942 4.551261 5.925992 3.448734 16 17 18 19 16 H 0.000000 17 H 1.810302 0.000000 18 H 2.191635 3.815891 0.000000 19 H 3.835838 5.187384 1.810034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249944 -1.691791 -1.134379 2 6 0 -0.724188 -1.615524 -0.188936 3 6 0 -1.517311 -0.379243 0.085456 4 6 0 -1.025869 0.898162 -0.525819 5 6 0 0.244602 0.733752 -1.279161 6 6 0 0.750748 -0.463009 -1.685963 7 1 0 0.723609 -2.630480 -1.401281 8 1 0 -1.068390 -2.518500 0.324946 9 6 0 -2.575683 -0.442432 0.931133 10 6 0 -1.609809 2.127868 -0.336767 11 1 0 0.682737 1.653871 -1.682227 12 1 0 1.601767 -0.503619 -2.368694 13 16 0 1.279580 0.344127 0.850866 14 8 0 2.585273 0.682564 0.502698 15 8 0 0.495074 -0.793727 1.277958 16 1 0 -2.518157 2.273623 0.234023 17 1 0 -1.218243 3.041988 -0.764491 18 1 0 -3.169338 0.419776 1.204837 19 1 0 -2.904634 -1.360087 1.400404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4493735 0.9862602 0.9064385 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 347.9687645516 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996925 -0.051529 -0.042157 -0.041339 Ang= -8.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118345608263E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0003 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 -0.003021103 0.005732486 0.003197326 2 6 0.012393823 -0.004546201 0.012111960 3 6 0.014670901 -0.001659313 0.002238577 4 6 0.016808415 0.013481405 -0.003545489 5 6 0.010474426 0.012724739 0.008958972 6 6 -0.002912911 -0.005757540 0.003563243 7 1 -0.000382922 0.000128766 0.000777345 8 1 0.000449516 0.001015386 -0.001855258 9 6 -0.014856890 0.008592037 0.002727581 10 6 -0.027714263 -0.028169744 0.000640936 11 1 0.002011492 0.000125335 -0.000665328 12 1 -0.000434613 -0.000655161 0.000447401 13 16 0.026296219 -0.014849012 0.000846770 14 8 -0.018508961 0.006894007 -0.012324734 15 8 -0.009191857 0.010497448 -0.017369705 16 1 -0.003725869 -0.000461953 -0.000065469 17 1 -0.000399915 -0.003734232 -0.000098003 18 1 -0.001526590 -0.000981259 0.000382001 19 1 -0.000428895 0.001622808 0.000031874 ------------------------------------------------------------------- Cartesian Forces: Max 0.028169744 RMS 0.009678706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045311749 RMS 0.006697926 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.07D-02 DEPred=-1.64D-02 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 1.4270D+00 1.3510D+00 Trust test= 6.52D-01 RLast= 4.50D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00791 0.01005 0.01005 0.01503 Eigenvalues --- 0.01766 0.02112 0.02147 0.02175 0.02189 Eigenvalues --- 0.02656 0.03314 0.03731 0.04492 0.04771 Eigenvalues --- 0.07094 0.11735 0.13493 0.15729 0.15869 Eigenvalues --- 0.15951 0.16000 0.16001 0.16005 0.16971 Eigenvalues --- 0.19652 0.21248 0.21891 0.22986 0.24852 Eigenvalues --- 0.26639 0.34088 0.34849 0.34884 0.34965 Eigenvalues --- 0.35057 0.36289 0.37195 0.37230 0.37230 Eigenvalues --- 0.37283 0.39228 0.43160 0.44438 0.45705 Eigenvalues --- 0.47604 0.51485 0.81876 1.041221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.79763713D-03 EMin= 7.89043779D-03 Quartic linear search produced a step of -0.16142. Iteration 1 RMS(Cart)= 0.04043681 RMS(Int)= 0.00071323 Iteration 2 RMS(Cart)= 0.00101909 RMS(Int)= 0.00020174 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00020174 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56934 0.00580 0.00163 0.00907 0.01059 2.57993 R2 2.71553 -0.00174 -0.00021 -0.00388 -0.00420 2.71132 R3 2.04992 0.00022 0.00019 -0.00005 0.00014 2.05007 R4 2.82369 -0.00958 -0.00133 -0.02062 -0.02184 2.80184 R5 2.06829 -0.00075 0.00047 -0.00329 -0.00281 2.06548 R6 3.92487 0.01178 0.00000 0.00000 0.00000 3.92487 R7 2.83266 -0.01393 -0.00203 -0.02196 -0.02385 2.80881 R8 2.56287 -0.01905 -0.01200 0.00407 -0.00794 2.55494 R9 4.48926 0.00583 -0.02632 0.07522 0.04895 4.53821 R10 2.80842 -0.01068 -0.00061 -0.02138 -0.02197 2.78646 R11 2.59719 -0.04531 -0.02369 -0.02873 -0.05242 2.54477 R12 2.57302 0.00501 0.00064 0.00746 0.00809 2.58111 R13 2.07099 -0.00029 0.00017 -0.00144 -0.00128 2.06971 R14 4.53534 0.01310 0.00000 0.00000 0.00000 4.53534 R15 2.06318 0.00022 -0.00019 0.00093 0.00074 2.06392 R16 2.04470 -0.00179 -0.00124 0.00010 -0.00114 2.04356 R17 2.04450 -0.00167 -0.00119 0.00022 -0.00097 2.04353 R18 2.04592 -0.00355 -0.00182 -0.00205 -0.00387 2.04205 R19 2.04570 -0.00357 -0.00179 -0.00217 -0.00397 2.04173 R20 2.63249 0.02270 -0.00202 0.04527 0.04324 2.67573 R21 2.73362 -0.00547 0.00044 -0.00706 -0.00663 2.72699 A1 2.05855 0.00079 0.00139 0.00609 0.00728 2.06582 A2 2.13232 0.00011 -0.00124 0.00094 -0.00013 2.13219 A3 2.08671 -0.00093 0.00041 -0.00887 -0.00834 2.07837 A4 2.15843 -0.00281 0.00013 -0.01645 -0.01683 2.14160 A5 2.10079 0.00179 -0.00166 0.01290 0.01126 2.11205 A6 1.66364 -0.00100 0.00257 0.00236 0.00538 1.66902 A7 2.01468 0.00091 0.00253 -0.00163 0.00121 2.01589 A8 1.75122 0.00084 -0.00088 -0.00477 -0.00586 1.74536 A9 2.04448 -0.00003 0.00092 -0.00849 -0.00762 2.03686 A10 2.08309 0.00043 -0.00309 0.01456 0.01152 2.09461 A11 2.15297 -0.00030 0.00239 -0.00611 -0.00370 2.14927 A12 1.64653 -0.00307 0.00343 -0.02245 -0.01905 1.62748 A13 1.91764 0.00172 -0.00804 0.04227 0.03429 1.95193 A14 1.97437 0.00909 0.00230 0.02452 0.02670 2.00108 A15 2.17377 -0.00501 0.00063 -0.01547 -0.01496 2.15881 A16 2.13167 -0.00402 -0.00260 -0.00714 -0.00983 2.12184 A17 2.17301 -0.00589 0.00037 -0.02843 -0.02821 2.14480 A18 2.02119 0.00093 0.00327 -0.00825 -0.00501 2.01618 A19 2.07083 0.00460 -0.00165 0.02561 0.02363 2.09446 A20 2.10291 -0.00202 0.00050 -0.00715 -0.00678 2.09613 A21 2.07131 0.00021 0.00125 -0.00519 -0.00382 2.06749 A22 2.10514 0.00179 -0.00146 0.01102 0.00958 2.11472 A23 2.15169 0.00001 -0.00300 0.00828 0.00526 2.15695 A24 2.14988 -0.00013 -0.00265 0.00721 0.00453 2.15442 A25 1.98160 0.00012 0.00565 -0.01544 -0.00981 1.97179 A26 2.15250 -0.00082 -0.00334 0.00531 0.00196 2.15446 A27 2.15018 -0.00080 -0.00333 0.00582 0.00248 2.15265 A28 1.98024 0.00162 0.00668 -0.01134 -0.00468 1.97556 A29 2.45467 -0.01227 0.01275 -0.06825 -0.05550 2.39917 A30 2.00543 0.00416 -0.00924 0.03878 0.02941 2.03484 A31 1.74564 0.00424 -0.01614 0.02495 0.00937 1.75501 D1 0.25284 0.00143 -0.01670 0.06972 0.05294 0.30578 D2 -3.04157 0.00062 -0.00604 0.02721 0.02099 -3.02059 D3 -1.20419 0.00144 -0.00590 0.02635 0.02039 -1.18380 D4 -3.00296 0.00110 -0.00978 0.05046 0.04084 -2.96212 D5 -0.01419 0.00029 0.00088 0.00796 0.00889 -0.00530 D6 1.82319 0.00112 0.00102 0.00710 0.00829 1.83148 D7 -0.01503 0.00047 0.00267 -0.00092 0.00211 -0.01292 D8 3.03337 0.00023 0.00679 -0.01636 -0.00905 3.02432 D9 -3.04549 0.00072 -0.00400 0.01719 0.01331 -3.03219 D10 0.00290 0.00048 0.00013 0.00174 0.00215 0.00506 D11 -0.21508 -0.00162 0.01232 -0.06497 -0.05270 -0.26779 D12 3.00200 -0.00302 0.00862 -0.06416 -0.05556 2.94644 D13 3.07247 -0.00094 0.00233 -0.02563 -0.02331 3.04916 D14 0.00636 -0.00234 -0.00137 -0.02482 -0.02616 -0.01980 D15 0.86066 -0.00133 0.01303 0.00692 0.02010 0.88076 D16 2.99369 0.00045 0.01180 0.01992 0.03196 3.02565 D17 -0.04661 -0.00068 0.00508 -0.00506 0.00014 -0.04647 D18 -3.10134 -0.00140 -0.00007 -0.02958 -0.02948 -3.13083 D19 3.01620 0.00081 0.00876 -0.00494 0.00379 3.02000 D20 -0.03853 0.00009 0.00360 -0.02946 -0.02583 -0.06435 D21 0.96957 0.00115 0.01530 -0.03854 -0.02332 0.94624 D22 -2.08516 0.00043 0.01014 -0.06306 -0.05294 -2.13811 D23 3.09852 0.00224 0.00251 0.01342 0.01588 3.11440 D24 -0.03820 0.00200 0.00272 -0.00070 0.00197 -0.03623 D25 0.03736 0.00073 -0.00137 0.01432 0.01296 0.05031 D26 -3.09936 0.00049 -0.00116 0.00019 -0.00096 -3.10032 D27 1.94897 -0.00217 -0.00201 0.01525 0.01328 1.96225 D28 -1.18775 -0.00241 -0.00179 0.00112 -0.00063 -1.18838 D29 -0.02267 0.00186 0.00697 0.02998 0.03675 0.01409 D30 -2.25428 0.00314 0.00560 0.03253 0.03810 -2.21618 D31 0.28280 0.00234 -0.01913 0.07061 0.05148 0.33428 D32 -3.06589 0.00094 -0.00489 0.01152 0.00711 -3.05878 D33 -2.94328 0.00296 -0.01401 0.09393 0.08006 -2.86321 D34 -0.00878 0.00156 0.00023 0.03484 0.03569 0.02691 D35 -0.06060 0.00044 0.00340 -0.00037 0.00277 -0.05782 D36 3.10729 0.00065 0.00290 0.01041 0.01305 3.12033 D37 -3.10783 -0.00095 -0.00235 -0.02843 -0.03052 -3.13835 D38 0.06005 -0.00074 -0.00285 -0.01766 -0.02024 0.03981 D39 -0.26523 -0.00124 0.01616 -0.06859 -0.05197 -0.31719 D40 2.97138 -0.00091 0.01185 -0.05195 -0.03976 2.93162 D41 3.08890 0.00064 0.00124 -0.00403 -0.00221 3.08669 D42 0.04233 0.00098 -0.00307 0.01262 0.01000 0.05233 D43 -1.82431 -0.00346 0.01387 -0.06310 -0.04941 -1.87371 D44 -2.47712 -0.00021 0.01600 -0.04690 -0.03072 -2.50784 Item Value Threshold Converged? Maximum Force 0.045312 0.000450 NO RMS Force 0.006477 0.000300 NO Maximum Displacement 0.165208 0.001800 NO RMS Displacement 0.040835 0.001200 NO Predicted change in Energy=-4.273821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951348 -1.218639 0.257319 2 6 0 -1.663178 -1.631115 0.071943 3 6 0 -0.501810 -0.720907 0.217074 4 6 0 -0.792886 0.736624 0.228903 5 6 0 -2.212627 1.081932 0.030566 6 6 0 -3.227455 0.188974 0.226373 7 1 0 -3.779479 -1.917378 0.310794 8 1 0 -1.420119 -2.692328 -0.025044 9 6 0 0.752601 -1.224460 0.245880 10 6 0 0.154803 1.686738 0.341129 11 1 0 -2.431855 2.152399 -0.044277 12 1 0 -4.268902 0.515977 0.262636 13 16 0 -1.959215 0.298074 -2.223619 14 8 0 -3.053684 0.938206 -2.853891 15 8 0 -1.548173 -1.051276 -1.919109 16 1 0 1.203352 1.468022 0.484038 17 1 0 -0.061373 2.745271 0.330005 18 1 0 1.640992 -0.612954 0.324979 19 1 0 0.971169 -2.282548 0.200246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365241 0.000000 3 C 2.499919 1.482672 0.000000 4 C 2.912528 2.527495 1.486359 0.000000 5 C 2.426882 2.768435 2.492370 1.474530 0.000000 6 C 1.434771 2.404899 2.873519 2.495407 1.365866 7 H 1.084848 2.148889 3.490478 3.996269 3.395499 8 H 2.143864 1.093004 2.188244 3.495086 3.856968 9 C 3.703972 2.455933 1.352014 2.496932 3.762762 10 C 4.253989 3.792844 2.498657 1.346635 2.463121 11 H 3.424140 3.862557 3.471205 2.182949 1.095245 12 H 2.178272 3.381741 3.965217 3.483176 2.145328 13 S 3.072426 3.013140 3.019823 2.750911 2.400000 14 O 3.787095 4.134662 4.323835 3.828245 3.008011 15 O 2.594948 2.076952 2.401519 2.894996 2.965352 16 H 4.952886 4.241634 2.787518 2.141262 3.467508 17 H 4.906100 4.667454 3.495873 2.140092 2.735736 18 H 4.632604 3.466730 2.148232 2.784665 4.220154 19 H 4.064640 2.716727 2.146782 3.496872 4.635199 6 7 8 9 10 6 C 0.000000 7 H 2.179123 0.000000 8 H 3.410510 2.505976 0.000000 9 C 4.223627 4.585204 2.636048 0.000000 10 C 3.700829 5.335648 4.668050 2.973467 0.000000 11 H 2.135713 4.301773 4.949279 4.650605 2.656346 12 H 1.092180 2.482553 4.300181 5.314593 4.576681 13 S 2.760941 3.826857 3.750582 3.971206 3.602137 14 O 3.174834 4.323930 4.883820 5.364095 4.589428 15 O 2.993544 3.271288 2.509369 3.163974 3.937706 16 H 4.618918 6.026570 4.944722 2.740319 1.080609 17 H 4.070561 5.963637 5.616025 4.053195 1.080438 18 H 4.935037 5.575233 3.717084 1.081404 2.738176 19 H 4.872119 4.765944 2.436582 1.081391 4.054816 11 12 13 14 15 11 H 0.000000 12 H 2.479277 0.000000 13 S 2.900248 3.400529 0.000000 14 O 3.123279 3.371613 1.415936 0.000000 15 O 3.815681 3.823436 1.443062 2.664286 0.000000 16 H 3.736605 5.558864 4.324583 5.435516 4.437664 17 H 2.471996 4.762099 4.013922 4.728277 4.656485 18 H 4.936762 6.017078 4.504089 5.878036 3.924135 19 H 5.595455 5.940874 4.595855 5.991699 3.514937 16 17 18 19 16 H 0.000000 17 H 1.804057 0.000000 18 H 2.132438 3.765070 0.000000 19 H 3.768451 5.134388 1.803265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151616 -1.703718 -1.131573 2 6 0 -0.762206 -1.598394 -0.122751 3 6 0 -1.527928 -0.355827 0.138040 4 6 0 -1.026032 0.885791 -0.506745 5 6 0 0.218514 0.717729 -1.279467 6 6 0 0.659943 -0.497655 -1.719436 7 1 0 0.586408 -2.654854 -1.420002 8 1 0 -1.093628 -2.480410 0.431204 9 6 0 -2.573322 -0.373015 0.995243 10 6 0 -1.604916 2.092279 -0.356061 11 1 0 0.644980 1.637842 -1.693085 12 1 0 1.470651 -0.574938 -2.447199 13 16 0 1.325871 0.358996 0.819359 14 8 0 2.668604 0.633471 0.463545 15 8 0 0.553526 -0.777920 1.259058 16 1 0 -2.514426 2.250417 0.205631 17 1 0 -1.224181 2.994685 -0.812188 18 1 0 -3.155641 0.502995 1.246135 19 1 0 -2.919150 -1.267227 1.495435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4666682 0.9667758 0.8982868 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 347.7563574940 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.008899 -0.013947 0.007643 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.665293371304E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0002 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 -0.000235827 0.002513041 0.001098833 2 6 0.002887585 -0.006190824 0.013007551 3 6 0.014793284 -0.004745550 0.000097051 4 6 0.004039039 0.000702280 -0.002822839 5 6 -0.000776833 0.009081266 0.008174736 6 6 -0.001518273 -0.002417071 0.000804642 7 1 -0.000047006 -0.000495837 0.000437840 8 1 -0.000862493 0.000179045 -0.002192041 9 6 -0.009588556 0.004422233 0.003078425 10 6 -0.004646983 -0.003968198 0.002600218 11 1 -0.000311580 -0.000552414 -0.001163560 12 1 0.000312545 -0.000052666 0.000186048 13 16 0.007049395 -0.000994704 -0.006018819 14 8 -0.002485912 -0.002428289 -0.002034770 15 8 -0.006246431 0.004919816 -0.014469157 16 1 -0.000731701 0.000199583 -0.000307218 17 1 0.000219622 -0.000823642 -0.000280107 18 1 -0.001109555 -0.000275057 -0.000017697 19 1 -0.000740320 0.000926988 -0.000179136 ------------------------------------------------------------------- Cartesian Forces: Max 0.014793284 RMS 0.004590596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012441140 RMS 0.002480885 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.18D-03 DEPred=-4.27D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.2721D+00 7.3630D-01 Trust test= 1.21D+00 RLast= 2.45D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00794 0.01004 0.01007 0.01442 Eigenvalues --- 0.01663 0.02126 0.02156 0.02181 0.02218 Eigenvalues --- 0.02628 0.03234 0.03580 0.04505 0.04772 Eigenvalues --- 0.07057 0.11615 0.12619 0.15650 0.15844 Eigenvalues --- 0.15943 0.16000 0.16001 0.16029 0.16485 Eigenvalues --- 0.19418 0.21136 0.21809 0.23068 0.24857 Eigenvalues --- 0.24968 0.34828 0.34877 0.34954 0.35050 Eigenvalues --- 0.35553 0.36749 0.37195 0.37230 0.37230 Eigenvalues --- 0.37502 0.40893 0.43681 0.44407 0.45598 Eigenvalues --- 0.47337 0.52011 0.74445 1.041451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.16682020D-03 EMin= 7.88970058D-03 Quartic linear search produced a step of 0.41986. Iteration 1 RMS(Cart)= 0.04341266 RMS(Int)= 0.00111994 Iteration 2 RMS(Cart)= 0.00120787 RMS(Int)= 0.00026953 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00026953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026953 Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000798 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57993 0.00154 0.00445 0.00060 0.00490 2.58483 R2 2.71132 0.00008 -0.00176 0.00155 -0.00039 2.71093 R3 2.05007 0.00038 0.00006 0.00100 0.00106 2.05113 R4 2.80184 -0.00104 -0.00917 0.00453 -0.00446 2.79738 R5 2.06548 -0.00017 -0.00118 -0.00044 -0.00162 2.06386 R6 3.92487 0.00945 0.00000 0.00000 0.00000 3.92487 R7 2.80881 -0.00035 -0.01001 0.01058 0.00076 2.80957 R8 2.55494 -0.01244 -0.00333 -0.03461 -0.03794 2.51700 R9 4.53821 0.00580 0.02055 0.05285 0.07319 4.61141 R10 2.78646 0.00134 -0.00922 0.01253 0.00336 2.78982 R11 2.54477 -0.00670 -0.02201 0.00871 -0.01330 2.53147 R12 2.58111 0.00227 0.00340 0.00297 0.00634 2.58745 R13 2.06971 -0.00040 -0.00054 -0.00133 -0.00187 2.06784 R14 4.53534 0.00906 0.00000 0.00000 0.00000 4.53534 R15 2.06392 -0.00031 0.00031 -0.00099 -0.00068 2.06324 R16 2.04356 -0.00107 -0.00048 -0.00140 -0.00188 2.04168 R17 2.04353 -0.00105 -0.00041 -0.00141 -0.00182 2.04171 R18 2.04205 -0.00079 -0.00162 0.00079 -0.00083 2.04123 R19 2.04173 -0.00085 -0.00167 0.00055 -0.00111 2.04062 R20 2.67573 0.00173 0.01816 -0.00918 0.00898 2.68471 R21 2.72699 -0.00156 -0.00278 -0.00146 -0.00424 2.72275 A1 2.06582 0.00133 0.00305 0.00599 0.00848 2.07430 A2 2.13219 -0.00091 -0.00005 -0.00537 -0.00520 2.12699 A3 2.07837 -0.00045 -0.00350 -0.00229 -0.00563 2.07274 A4 2.14160 -0.00120 -0.00707 -0.00835 -0.01619 2.12541 A5 2.11205 0.00006 0.00473 -0.00200 0.00273 2.11478 A6 1.66902 -0.00063 0.00226 -0.01207 -0.00956 1.65946 A7 2.01589 0.00123 0.00051 0.01083 0.01186 2.02774 A8 1.74536 0.00059 -0.00246 -0.01073 -0.01334 1.73202 A9 2.03686 -0.00001 -0.00320 -0.00379 -0.00741 2.02945 A10 2.09461 -0.00034 0.00484 0.00077 0.00601 2.10062 A11 2.14927 0.00045 -0.00155 0.00437 0.00263 2.15190 A12 1.62748 -0.00158 -0.00800 -0.01244 -0.02058 1.60690 A13 1.95193 0.00113 0.01440 0.04107 0.05551 2.00744 A14 2.00108 0.00232 0.01121 0.00599 0.01673 2.01780 A15 2.15881 -0.00087 -0.00628 -0.00171 -0.00847 2.15035 A16 2.12184 -0.00141 -0.00413 -0.00221 -0.00681 2.11503 A17 2.14480 -0.00302 -0.01184 -0.01351 -0.02564 2.11916 A18 2.01618 0.00201 -0.00210 0.01114 0.00901 2.02519 A19 2.09446 0.00093 0.00992 0.00355 0.01323 2.10769 A20 2.09613 0.00029 -0.00285 0.00288 -0.00036 2.09577 A21 2.06749 -0.00012 -0.00160 -0.00193 -0.00331 2.06418 A22 2.11472 -0.00019 0.00402 -0.00078 0.00339 2.11811 A23 2.15695 -0.00018 0.00221 0.00218 0.00437 2.16132 A24 2.15442 -0.00047 0.00190 -0.00021 0.00167 2.15609 A25 1.97179 0.00065 -0.00412 -0.00187 -0.00601 1.96578 A26 2.15446 0.00005 0.00082 0.00592 0.00622 2.16068 A27 2.15265 0.00000 0.00104 0.00561 0.00612 2.15878 A28 1.97556 -0.00004 -0.00196 -0.00963 -0.01212 1.96344 A29 2.39917 -0.00953 -0.02330 -0.06224 -0.08554 2.31363 A30 2.03484 0.00223 0.01235 0.02102 0.03338 2.06822 A31 1.75501 0.00206 0.00393 0.01275 0.01726 1.77228 D1 0.30578 0.00035 0.02223 0.03253 0.05479 0.36057 D2 -3.02059 0.00106 0.00881 0.03683 0.04565 -2.97494 D3 -1.18380 0.00137 0.00856 0.01562 0.02420 -1.15960 D4 -2.96212 0.00000 0.01715 0.01694 0.03422 -2.92791 D5 -0.00530 0.00071 0.00373 0.02124 0.02508 0.01977 D6 1.83148 0.00102 0.00348 0.00003 0.00363 1.83511 D7 -0.01292 0.00017 0.00088 -0.01466 -0.01349 -0.02641 D8 3.02432 -0.00001 -0.00380 -0.01287 -0.01632 3.00800 D9 -3.03219 0.00055 0.00559 0.00070 0.00644 -3.02574 D10 0.00506 0.00037 0.00090 0.00248 0.00362 0.00867 D11 -0.26779 0.00002 -0.02213 -0.02364 -0.04572 -0.31351 D12 2.94644 -0.00154 -0.02333 -0.04386 -0.06704 2.87940 D13 3.04916 -0.00056 -0.00979 -0.02658 -0.03630 3.01287 D14 -0.01980 -0.00212 -0.01098 -0.04681 -0.05762 -0.07741 D15 0.88076 -0.00042 0.00844 0.00678 0.01548 0.89624 D16 3.02565 -0.00040 0.01342 -0.00109 0.01286 3.03851 D17 -0.04647 -0.00063 0.00006 -0.00005 0.00023 -0.04625 D18 -3.13083 -0.00141 -0.01238 -0.04064 -0.05296 3.09940 D19 3.02000 0.00095 0.00159 0.02069 0.02238 3.04237 D20 -0.06435 0.00017 -0.01084 -0.01990 -0.03081 -0.09516 D21 0.94624 0.00055 -0.00979 -0.02356 -0.03327 0.91298 D22 -2.13811 -0.00023 -0.02223 -0.06414 -0.08645 -2.22456 D23 3.11440 0.00143 0.00667 0.00470 0.01120 3.12560 D24 -0.03623 0.00151 0.00083 0.01862 0.01928 -0.01695 D25 0.05031 -0.00021 0.00544 -0.01652 -0.01126 0.03906 D26 -3.10032 -0.00014 -0.00040 -0.00260 -0.00318 -3.10349 D27 1.96225 -0.00112 0.00558 0.00369 0.00961 1.97186 D28 -1.18838 -0.00104 -0.00027 0.01762 0.01769 -1.17069 D29 0.01409 0.00116 0.01543 0.01383 0.02880 0.04289 D30 -2.21618 0.00108 0.01600 -0.00002 0.01566 -2.20052 D31 0.33428 0.00067 0.02161 0.01450 0.03600 0.37028 D32 -3.05878 0.00050 0.00299 0.02054 0.02375 -3.03503 D33 -2.86321 0.00144 0.03362 0.05414 0.08793 -2.77528 D34 0.02691 0.00127 0.01499 0.06018 0.07569 0.10260 D35 -0.05782 0.00065 0.00116 0.05552 0.05631 -0.00152 D36 3.12033 0.00022 0.00548 -0.01282 -0.00771 3.11263 D37 -3.13835 -0.00030 -0.01281 0.01196 -0.00049 -3.13884 D38 0.03981 -0.00072 -0.00850 -0.05637 -0.06450 -0.02469 D39 -0.31719 -0.00023 -0.02182 -0.00781 -0.02934 -0.34654 D40 2.93162 -0.00004 -0.01669 -0.00959 -0.02602 2.90561 D41 3.08669 -0.00017 -0.00093 -0.01501 -0.01558 3.07111 D42 0.05233 0.00002 0.00420 -0.01678 -0.01225 0.04007 D43 -1.87371 -0.00124 -0.02074 -0.02094 -0.04191 -1.91563 D44 -2.50784 -0.00009 -0.01290 -0.01397 -0.02664 -2.53448 Item Value Threshold Converged? Maximum Force 0.012441 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.146065 0.001800 NO RMS Displacement 0.043682 0.001200 NO Predicted change in Energy=-1.710189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925872 -1.207012 0.275757 2 6 0 -1.645847 -1.630331 0.044873 3 6 0 -0.485230 -0.724792 0.200718 4 6 0 -0.783371 0.731736 0.210321 5 6 0 -2.199022 1.094742 0.001404 6 6 0 -3.207688 0.199038 0.236083 7 1 0 -3.754490 -1.903691 0.354159 8 1 0 -1.416061 -2.689814 -0.087321 9 6 0 0.750112 -1.218681 0.264423 10 6 0 0.154377 1.671356 0.389938 11 1 0 -2.411332 2.163732 -0.096472 12 1 0 -4.249802 0.519401 0.294736 13 16 0 -1.996917 0.320174 -2.261160 14 8 0 -3.130979 0.864624 -2.921335 15 8 0 -1.609654 -1.030736 -1.943319 16 1 0 1.201193 1.453869 0.543697 17 1 0 -0.049138 2.731714 0.372661 18 1 0 1.637073 -0.609737 0.363268 19 1 0 0.973462 -2.274978 0.223512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367834 0.000000 3 C 2.488956 1.480311 0.000000 4 C 2.890214 2.520040 1.486760 0.000000 5 C 2.429332 2.780992 2.507492 1.476308 0.000000 6 C 1.434563 2.412986 2.875151 2.482286 1.369222 7 H 1.085410 2.148664 3.478708 3.974130 3.396251 8 H 2.147105 1.092145 2.193337 3.492262 3.865717 9 C 3.676021 2.440959 1.331936 2.481658 3.757459 10 C 4.217342 3.776376 2.487253 1.339597 2.453961 11 H 3.430047 3.873095 3.484504 2.189747 1.094255 12 H 2.175695 3.385906 3.965962 3.473953 2.150061 13 S 3.103418 3.040643 3.072133 2.783935 2.400000 14 O 3.815120 4.150760 4.390153 3.916144 3.076345 15 O 2.586079 2.076952 2.440251 2.902966 2.940571 16 H 4.917799 4.226908 2.776368 2.138016 3.461866 17 H 4.878376 4.656648 3.488148 2.136672 2.727546 18 H 4.602702 3.452616 2.131627 2.771551 4.213291 19 H 4.043277 2.703380 2.128703 3.482380 4.633465 6 7 8 9 10 6 C 0.000000 7 H 2.175868 0.000000 8 H 3.414672 2.506221 0.000000 9 C 4.204154 4.557272 2.642019 0.000000 10 C 3.673537 5.297309 4.659813 2.953467 0.000000 11 H 2.145880 4.307096 4.954550 4.643888 2.657422 12 H 1.091821 2.473912 4.298269 5.293485 4.553334 13 S 2.777925 3.856752 3.758058 4.036436 3.671796 14 O 3.227720 4.333728 4.858664 5.436182 4.733805 15 O 2.969149 3.262020 2.496948 3.236966 3.982109 16 H 4.594285 5.988983 4.941489 2.724699 1.080170 17 H 4.050869 5.934388 5.610083 4.031890 1.079850 18 H 4.913452 5.544669 3.721745 1.080409 2.720751 19 H 4.858284 4.744307 2.445102 1.080427 4.033876 11 12 13 14 15 11 H 0.000000 12 H 2.497367 0.000000 13 S 2.873382 3.412885 0.000000 14 O 3.191461 3.422580 1.420687 0.000000 15 O 3.775997 3.792386 1.440816 2.619796 0.000000 16 H 3.736852 5.536114 4.402317 5.578653 4.501041 17 H 2.474399 4.748261 4.067725 4.882026 4.685617 18 H 4.928801 5.994577 4.578018 5.974669 4.004850 19 H 5.591187 5.924197 4.661712 6.049264 3.593853 16 17 18 19 16 H 0.000000 17 H 1.795960 0.000000 18 H 2.116840 3.742819 0.000000 19 H 3.749491 5.112233 1.798038 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099329 -1.644390 -1.194828 2 6 0 -0.756731 -1.592348 -0.129266 3 6 0 -1.538977 -0.375151 0.183535 4 6 0 -1.062443 0.890411 -0.434302 5 6 0 0.172086 0.783489 -1.236793 6 6 0 0.587348 -0.415512 -1.751304 7 1 0 0.523244 -2.580548 -1.544145 8 1 0 -1.029976 -2.495364 0.420899 9 6 0 -2.570187 -0.435312 1.024393 10 6 0 -1.692011 2.063142 -0.283085 11 1 0 0.586470 1.725605 -1.608411 12 1 0 1.365368 -0.466929 -2.515578 13 16 0 1.379580 0.364262 0.794513 14 8 0 2.740701 0.568644 0.442479 15 8 0 0.640977 -0.807455 1.191373 16 1 0 -2.595114 2.190039 0.295767 17 1 0 -1.338895 2.991537 -0.706723 18 1 0 -3.169768 0.419149 1.303106 19 1 0 -2.898521 -1.347155 1.501954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4923065 0.9430115 0.8795484 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 347.2260745406 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.017180 -0.014306 -0.004100 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.502949900579E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0001 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 0.000048513 0.001078391 -0.000674412 2 6 -0.002417791 -0.004727488 0.012881798 3 6 -0.008028687 0.004654815 -0.002348018 4 6 -0.001754145 -0.000921235 -0.000246739 5 6 -0.002096066 0.003752173 0.006717966 6 6 0.000534880 -0.000312068 0.000437104 7 1 -0.000068255 -0.000539217 0.000269318 8 1 -0.000655608 0.000240639 -0.001679908 9 6 0.012509446 -0.004798477 0.002565827 10 6 0.002466990 0.002905192 -0.001971023 11 1 -0.000398172 -0.001109502 -0.000434337 12 1 0.000336895 0.000241209 -0.000091282 13 16 0.002149489 0.001157312 -0.006384342 14 8 -0.001370751 -0.000064115 -0.000257022 15 8 -0.001164961 -0.000640415 -0.011293518 16 1 -0.000300199 -0.000317828 0.001078633 17 1 -0.000532815 -0.000200088 0.001127633 18 1 0.000556555 0.000281160 0.000238657 19 1 0.000184684 -0.000680456 0.000063664 ------------------------------------------------------------------- Cartesian Forces: Max 0.012881798 RMS 0.003621038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014354263 RMS 0.002043884 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.62D-03 DEPred=-1.71D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.2721D+00 8.6749D-01 Trust test= 9.49D-01 RLast= 2.89D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.00805 0.01004 0.01007 0.01322 Eigenvalues --- 0.01545 0.02114 0.02153 0.02183 0.02230 Eigenvalues --- 0.02530 0.02964 0.03580 0.04513 0.04845 Eigenvalues --- 0.06867 0.11229 0.12670 0.15552 0.15771 Eigenvalues --- 0.15946 0.15997 0.16000 0.16032 0.16130 Eigenvalues --- 0.19167 0.20997 0.21770 0.23017 0.24787 Eigenvalues --- 0.25236 0.34813 0.34881 0.34953 0.35049 Eigenvalues --- 0.36513 0.37174 0.37230 0.37230 0.37328 Eigenvalues --- 0.39786 0.42628 0.44242 0.44611 0.45540 Eigenvalues --- 0.47148 0.51810 0.89705 1.049511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26855370D-03 EMin= 7.88420088D-03 Quartic linear search produced a step of 0.00304. Iteration 1 RMS(Cart)= 0.03860663 RMS(Int)= 0.00189732 Iteration 2 RMS(Cart)= 0.00186669 RMS(Int)= 0.00085537 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00085536 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085536 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58483 -0.00013 0.00001 0.00170 0.00170 2.58653 R2 2.71093 -0.00029 0.00000 -0.00162 -0.00169 2.70924 R3 2.05113 0.00042 0.00000 0.00162 0.00162 2.05275 R4 2.79738 0.00257 -0.00001 0.00399 0.00411 2.80149 R5 2.06386 -0.00017 0.00000 -0.00130 -0.00131 2.06255 R6 3.92487 0.00828 0.00000 0.00000 0.00000 3.92487 R7 2.80957 0.00255 0.00000 0.00198 0.00201 2.81158 R8 2.51700 0.01435 -0.00012 0.02155 0.02143 2.53843 R9 4.61141 0.00444 0.00022 0.04727 0.04736 4.65877 R10 2.78982 0.00129 0.00001 0.00147 0.00146 2.79127 R11 2.53147 0.00285 -0.00004 -0.01125 -0.01129 2.52018 R12 2.58745 -0.00058 0.00002 0.00133 0.00130 2.58875 R13 2.06784 -0.00097 -0.00001 -0.00343 -0.00343 2.06441 R14 4.53534 0.00616 0.00000 0.00000 0.00000 4.53534 R15 2.06324 -0.00026 0.00000 -0.00085 -0.00086 2.06239 R16 2.04168 0.00064 -0.00001 0.00043 0.00042 2.04210 R17 2.04171 0.00070 -0.00001 0.00064 0.00064 2.04235 R18 2.04123 -0.00007 0.00000 -0.00157 -0.00158 2.03965 R19 2.04062 -0.00011 0.00000 -0.00177 -0.00178 2.03884 R20 2.68471 0.00119 0.00003 0.00963 0.00966 2.69437 R21 2.72275 0.00300 -0.00001 0.00144 0.00143 2.72418 A1 2.07430 0.00049 0.00003 0.00284 0.00277 2.07707 A2 2.12699 -0.00056 -0.00002 -0.00370 -0.00366 2.12332 A3 2.07274 0.00007 -0.00002 -0.00003 -0.00002 2.07271 A4 2.12541 0.00001 -0.00005 -0.00569 -0.00585 2.11956 A5 2.11478 -0.00040 0.00001 -0.00172 -0.00179 2.11299 A6 1.65946 0.00089 -0.00003 -0.00594 -0.00600 1.65346 A7 2.02774 0.00055 0.00004 0.00803 0.00826 2.03600 A8 1.73202 -0.00034 -0.00004 -0.01591 -0.01593 1.71609 A9 2.02945 -0.00094 -0.00002 -0.00812 -0.00829 2.02115 A10 2.10062 0.00019 0.00002 0.00449 0.00466 2.10529 A11 2.15190 0.00083 0.00001 0.00471 0.00447 2.15637 A12 1.60690 -0.00055 -0.00006 -0.01066 -0.01094 1.59596 A13 2.00744 -0.00012 0.00017 0.03856 0.03871 2.04615 A14 2.01780 0.00007 0.00005 0.00798 0.00791 2.02571 A15 2.15035 0.00073 -0.00003 -0.00185 -0.00205 2.14830 A16 2.11503 -0.00080 -0.00002 -0.00601 -0.00620 2.10883 A17 2.11916 -0.00018 -0.00008 -0.01172 -0.01184 2.10732 A18 2.02519 0.00075 0.00003 0.00654 0.00656 2.03175 A19 2.10769 -0.00056 0.00004 0.00277 0.00280 2.11049 A20 2.09577 0.00072 0.00000 -0.00092 -0.00105 2.09472 A21 2.06418 -0.00002 -0.00001 0.00042 0.00046 2.06463 A22 2.11811 -0.00072 0.00001 -0.00044 -0.00040 2.11771 A23 2.16132 0.00008 0.00001 0.00187 0.00187 2.16319 A24 2.15609 0.00001 0.00001 0.00026 0.00025 2.15634 A25 1.96578 -0.00009 -0.00002 -0.00215 -0.00218 1.96359 A26 2.16068 -0.00015 0.00002 0.00169 -0.00307 2.15762 A27 2.15878 -0.00027 0.00002 0.00080 -0.00396 2.15482 A28 1.96344 0.00046 -0.00004 0.00155 -0.00332 1.96012 A29 2.31363 -0.00160 -0.00026 -0.04041 -0.04067 2.27296 A30 2.06822 -0.00025 0.00010 0.01976 0.01972 2.08794 A31 1.77228 -0.00020 0.00005 0.00126 0.00152 1.77380 D1 0.36057 -0.00056 0.00017 0.02641 0.02661 0.38718 D2 -2.97494 0.00058 0.00014 0.03120 0.03139 -2.94355 D3 -1.15960 0.00064 0.00007 0.00796 0.00817 -1.15143 D4 -2.92791 -0.00053 0.00010 0.01935 0.01948 -2.90843 D5 0.01977 0.00060 0.00008 0.02414 0.02425 0.04403 D6 1.83511 0.00067 0.00001 0.00091 0.00103 1.83614 D7 -0.02641 0.00020 -0.00004 -0.00059 -0.00055 -0.02696 D8 3.00800 -0.00001 -0.00005 -0.01044 -0.01046 2.99754 D9 -3.02574 0.00023 0.00002 0.00657 0.00670 -3.01905 D10 0.00867 0.00002 0.00001 -0.00329 -0.00321 0.00546 D11 -0.31351 0.00096 -0.00014 -0.02254 -0.02268 -0.33619 D12 2.87940 -0.00064 -0.00020 -0.04531 -0.04545 2.83394 D13 3.01287 -0.00003 -0.00011 -0.02617 -0.02628 2.98658 D14 -0.07741 -0.00162 -0.00018 -0.04894 -0.04905 -0.12647 D15 0.89624 0.00003 0.00005 0.03028 0.03047 0.92671 D16 3.03851 -0.00023 0.00004 0.02367 0.02400 3.06251 D17 -0.04625 -0.00060 0.00000 -0.00351 -0.00349 -0.04973 D18 3.09940 -0.00117 -0.00016 -0.03534 -0.03555 3.06385 D19 3.04237 0.00102 0.00007 0.01997 0.02001 3.06239 D20 -0.09516 0.00045 -0.00009 -0.01185 -0.01205 -0.10721 D21 0.91298 0.00124 -0.00010 -0.02299 -0.02304 0.88994 D22 -2.22456 0.00067 -0.00026 -0.05481 -0.05510 -2.27966 D23 3.12560 0.00129 0.00003 0.02033 0.02034 -3.13725 D24 -0.01695 0.00114 0.00006 0.00810 0.00813 -0.00882 D25 0.03906 -0.00036 -0.00003 -0.00372 -0.00388 0.03518 D26 -3.10349 -0.00051 -0.00001 -0.01595 -0.01608 -3.11958 D27 1.97186 -0.00063 0.00003 0.01865 0.01883 1.99069 D28 -1.17069 -0.00078 0.00005 0.00643 0.00663 -1.16407 D29 0.04289 0.00121 0.00009 0.03425 0.03410 0.07699 D30 -2.20052 0.00063 0.00005 0.01925 0.01904 -2.18148 D31 0.37028 0.00011 0.00011 0.02667 0.02677 0.39705 D32 -3.03503 0.00007 0.00007 0.01722 0.01730 -3.01772 D33 -2.77528 0.00067 0.00027 0.05780 0.05806 -2.71722 D34 0.10260 0.00063 0.00023 0.04836 0.04859 0.15119 D35 -0.00152 -0.00064 0.00017 -0.07997 -0.07958 -0.08110 D36 3.11263 0.00132 -0.00002 0.11654 0.11613 -3.05443 D37 -3.13884 -0.00125 0.00000 -0.11354 -0.11315 3.03120 D38 -0.02469 0.00072 -0.00020 0.08297 0.08255 0.05786 D39 -0.34654 -0.00006 -0.00009 -0.02474 -0.02481 -0.37134 D40 2.90561 0.00010 -0.00008 -0.01463 -0.01464 2.89097 D41 3.07111 -0.00021 -0.00005 -0.01527 -0.01533 3.05578 D42 0.04007 -0.00005 -0.00004 -0.00516 -0.00516 0.03491 D43 -1.91563 0.00032 -0.00013 -0.01508 -0.01539 -1.93101 D44 -2.53448 0.00051 -0.00008 -0.00127 -0.00117 -2.53565 Item Value Threshold Converged? Maximum Force 0.014354 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.168571 0.001800 NO RMS Displacement 0.038865 0.001200 NO Predicted change in Energy=-6.765779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911619 -1.193535 0.294603 2 6 0 -1.639714 -1.625867 0.032343 3 6 0 -0.471645 -0.724166 0.174864 4 6 0 -0.774111 0.732590 0.173791 5 6 0 -2.189175 1.101480 -0.034234 6 6 0 -3.192895 0.211320 0.242922 7 1 0 -3.739511 -1.888712 0.400936 8 1 0 -1.424905 -2.685232 -0.118893 9 6 0 0.772053 -1.224103 0.262482 10 6 0 0.153181 1.668867 0.378886 11 1 0 -2.400923 2.166265 -0.155963 12 1 0 -4.232845 0.533786 0.317787 13 16 0 -2.017773 0.319539 -2.296797 14 8 0 -3.174538 0.834827 -2.951990 15 8 0 -1.665645 -1.036992 -1.959210 16 1 0 1.178835 1.448692 0.632901 17 1 0 -0.071128 2.721325 0.456764 18 1 0 1.659841 -0.617666 0.371255 19 1 0 0.993331 -2.281803 0.243498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368735 0.000000 3 C 2.487593 1.482485 0.000000 4 C 2.879844 2.516266 1.487825 0.000000 5 C 2.428406 2.782941 2.515276 1.477079 0.000000 6 C 1.433668 2.414947 2.878362 2.475282 1.369910 7 H 1.086270 2.148045 3.476525 3.964394 3.396198 8 H 2.146266 1.091453 2.200177 3.491519 3.863995 9 C 3.683939 2.455809 1.343279 2.495423 3.776937 10 C 4.194455 3.766940 2.481661 1.333623 2.445247 11 H 3.428131 3.872359 3.490867 2.193326 1.092439 12 H 2.174813 3.386725 3.968563 3.467434 2.150065 13 S 3.131088 3.058174 3.096601 2.796625 2.400000 14 O 3.837154 4.161363 4.417386 3.942462 3.091171 15 O 2.580045 2.076952 2.465313 2.911349 2.924496 16 H 4.881355 4.214000 2.766802 2.130160 3.450959 17 H 4.839506 4.640978 3.480128 2.128221 2.711292 18 H 4.608227 3.466756 2.143163 2.790395 4.234951 19 H 4.054081 2.721721 2.139416 3.495036 4.653180 6 7 8 9 10 6 C 0.000000 7 H 2.175751 0.000000 8 H 3.412727 2.502412 0.000000 9 C 4.216827 4.562355 2.665890 0.000000 10 C 3.652281 5.273510 4.657931 2.960714 0.000000 11 H 2.146658 4.306367 4.948839 4.662346 2.656486 12 H 1.091368 2.473618 4.293866 5.304925 4.530934 13 S 2.800500 3.888254 3.758112 4.088505 3.700406 14 O 3.255236 4.356486 4.845458 5.490683 4.781639 15 O 2.956376 3.255248 2.482220 3.303528 4.012044 16 H 4.560175 5.948294 4.943074 2.728830 1.079336 17 H 4.011394 5.891740 5.603120 4.039196 1.078910 18 H 4.924707 5.547022 3.745762 1.080632 2.738305 19 H 4.872386 4.751747 2.478296 1.080765 4.041284 11 12 13 14 15 11 H 0.000000 12 H 2.499072 0.000000 13 S 2.853133 3.433438 0.000000 14 O 3.192017 3.449939 1.425799 0.000000 15 O 3.748759 3.773933 1.441575 2.601168 0.000000 16 H 3.735223 5.497511 4.480671 5.672753 4.581346 17 H 2.472139 4.703672 4.140060 4.980926 4.743877 18 H 4.951569 6.004369 4.639149 6.043584 4.082372 19 H 5.609442 5.936831 4.720893 6.107017 3.670372 16 17 18 19 16 H 0.000000 17 H 1.792492 0.000000 18 H 2.137676 3.761971 0.000000 19 H 3.755347 5.119555 1.797195 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064171 -1.600725 -1.247120 2 6 0 -0.759215 -1.584228 -0.153869 3 6 0 -1.542792 -0.378287 0.205958 4 6 0 -1.067145 0.902606 -0.382853 5 6 0 0.162104 0.825211 -1.198157 6 6 0 0.549051 -0.357444 -1.771091 7 1 0 0.471618 -2.527863 -1.640039 8 1 0 -1.000138 -2.503075 0.383667 9 6 0 -2.590602 -0.467318 1.041761 10 6 0 -1.711756 2.059566 -0.226432 11 1 0 0.583548 1.775726 -1.533312 12 1 0 1.309782 -0.387152 -2.553070 13 16 0 1.407431 0.352638 0.798299 14 8 0 2.772897 0.536724 0.431529 15 8 0 0.689254 -0.849500 1.140675 16 1 0 -2.663199 2.150569 0.275008 17 1 0 -1.416301 2.975775 -0.713582 18 1 0 -3.200304 0.374689 1.336811 19 1 0 -2.924001 -1.394952 1.484924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5002776 0.9289494 0.8683935 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 346.6622991139 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.013580 -0.006006 -0.000303 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.521044227150E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0002 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 -0.000090766 0.000241600 -0.000820449 2 6 -0.000525007 -0.002869463 0.012064942 3 6 0.002743713 -0.001399320 -0.002927361 4 6 -0.005624060 -0.006699488 -0.002305178 5 6 -0.001895863 0.001677079 0.005314920 6 6 0.000645795 0.000118921 -0.000494782 7 1 0.000038072 -0.000245875 0.000059023 8 1 0.000027914 0.000251997 -0.001110625 9 6 -0.001765116 0.000614136 0.001947626 10 6 0.005467637 0.007075592 0.011900798 11 1 -0.000255082 -0.000465179 -0.000101306 12 1 0.000087415 0.000261293 0.000000816 13 16 -0.002513861 0.001518851 -0.006601440 14 8 0.001342911 0.000168587 0.001300838 15 8 0.001149317 -0.002119858 -0.010207136 16 1 0.001766364 0.000061590 -0.003656737 17 1 0.000577642 0.001331254 -0.003771749 18 1 -0.000506760 0.000487791 -0.000372993 19 1 -0.000670266 -0.000009507 -0.000219207 ------------------------------------------------------------------- Cartesian Forces: Max 0.012064942 RMS 0.003554881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012064677 RMS 0.001888604 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 1.81D-04 DEPred=-6.77D-04 R=-2.67D-01 Trust test=-2.67D-01 RLast= 2.70D-01 DXMaxT set to 6.75D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56153. Iteration 1 RMS(Cart)= 0.02192117 RMS(Int)= 0.00058282 Iteration 2 RMS(Cart)= 0.00058720 RMS(Int)= 0.00021007 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00021007 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58653 -0.00030 -0.00096 0.00000 -0.00095 2.58558 R2 2.70924 0.00013 0.00095 0.00000 0.00097 2.71021 R3 2.05275 0.00013 -0.00091 0.00000 -0.00091 2.05184 R4 2.80149 0.00019 -0.00231 0.00000 -0.00234 2.79915 R5 2.06255 -0.00009 0.00073 0.00000 0.00073 2.06328 R6 3.92487 0.00748 0.00000 0.00000 0.00000 3.92487 R7 2.81158 0.00136 -0.00113 0.00000 -0.00114 2.81044 R8 2.53843 -0.00304 -0.01204 0.00000 -0.01204 2.52639 R9 4.65877 0.00344 -0.02659 0.00000 -0.02656 4.63220 R10 2.79127 0.00122 -0.00082 0.00000 -0.00081 2.79046 R11 2.52018 0.01206 0.00634 0.00000 0.00634 2.52652 R12 2.58875 -0.00055 -0.00073 0.00000 -0.00072 2.58804 R13 2.06441 -0.00039 0.00193 0.00000 0.00193 2.06634 R14 4.53534 0.00495 0.00000 0.00000 0.00000 4.53534 R15 2.06239 -0.00001 0.00048 0.00000 0.00048 2.06287 R16 2.04210 -0.00018 -0.00024 0.00000 -0.00024 2.04186 R17 2.04235 -0.00012 -0.00036 0.00000 -0.00036 2.04199 R18 2.03965 0.00081 0.00088 0.00000 0.00088 2.04053 R19 2.03884 0.00091 0.00100 0.00000 0.00100 2.03984 R20 2.69437 -0.00163 -0.00543 0.00000 -0.00543 2.68895 R21 2.72418 0.00363 -0.00080 0.00000 -0.00081 2.72337 A1 2.07707 -0.00003 -0.00155 0.00000 -0.00153 2.07554 A2 2.12332 -0.00021 0.00206 0.00000 0.00205 2.12537 A3 2.07271 0.00025 0.00001 0.00000 0.00001 2.07272 A4 2.11956 -0.00002 0.00329 0.00000 0.00331 2.12287 A5 2.11299 0.00010 0.00101 0.00000 0.00103 2.11401 A6 1.65346 0.00082 0.00337 0.00000 0.00337 1.65684 A7 2.03600 0.00008 -0.00464 0.00000 -0.00468 2.03132 A8 1.71609 -0.00066 0.00894 0.00000 0.00894 1.72503 A9 2.02115 0.00073 0.00466 0.00000 0.00469 2.02585 A10 2.10529 -0.00034 -0.00262 0.00000 -0.00266 2.10263 A11 2.15637 -0.00035 -0.00251 0.00000 -0.00245 2.15392 A12 1.59596 0.00072 0.00615 0.00000 0.00620 1.60216 A13 2.04615 -0.00092 -0.02174 0.00000 -0.02173 2.02442 A14 2.02571 -0.00118 -0.00444 0.00000 -0.00442 2.02130 A15 2.14830 0.00078 0.00115 0.00000 0.00119 2.14949 A16 2.10883 0.00041 0.00348 0.00000 0.00352 2.11236 A17 2.10732 0.00026 0.00665 0.00000 0.00666 2.11398 A18 2.03175 0.00024 -0.00369 0.00000 -0.00368 2.02807 A19 2.11049 -0.00046 -0.00157 0.00000 -0.00157 2.10892 A20 2.09472 0.00056 0.00059 0.00000 0.00062 2.09534 A21 2.06463 0.00001 -0.00026 0.00000 -0.00027 2.06437 A22 2.11771 -0.00055 0.00022 0.00000 0.00021 2.11792 A23 2.16319 -0.00048 -0.00105 0.00000 -0.00105 2.16214 A24 2.15634 -0.00045 -0.00014 0.00000 -0.00014 2.15620 A25 1.96359 0.00093 0.00123 0.00000 0.00123 1.96482 A26 2.15762 0.00051 0.00172 0.00000 0.00290 2.16052 A27 2.15482 0.00049 0.00222 0.00000 0.00340 2.15822 A28 1.96012 -0.00014 0.00186 0.00000 0.00305 1.96317 A29 2.27296 0.00203 0.02284 0.00000 0.02284 2.29580 A30 2.08794 -0.00123 -0.01108 0.00000 -0.01104 2.07690 A31 1.77380 -0.00076 -0.00086 0.00000 -0.00091 1.77289 D1 0.38718 -0.00076 -0.01494 0.00000 -0.01495 0.37223 D2 -2.94355 0.00030 -0.01763 0.00000 -0.01764 -2.96119 D3 -1.15143 0.00006 -0.00459 0.00000 -0.00462 -1.15605 D4 -2.90843 -0.00066 -0.01094 0.00000 -0.01094 -2.91937 D5 0.04403 0.00040 -0.01362 0.00000 -0.01363 0.03040 D6 1.83614 0.00016 -0.00058 0.00000 -0.00061 1.83554 D7 -0.02696 -0.00013 0.00031 0.00000 0.00029 -0.02668 D8 2.99754 0.00001 0.00587 0.00000 0.00587 3.00341 D9 -3.01905 -0.00018 -0.00376 0.00000 -0.00379 -3.02283 D10 0.00546 -0.00004 0.00180 0.00000 0.00179 0.00725 D11 -0.33619 0.00130 0.01274 0.00000 0.01274 -0.32345 D12 2.83394 -0.00003 0.02552 0.00000 0.02551 2.85945 D13 2.98658 0.00027 0.01476 0.00000 0.01476 3.00134 D14 -0.12647 -0.00105 0.02755 0.00000 0.02753 -0.09894 D15 0.92671 0.00003 -0.01711 0.00000 -0.01714 0.90956 D16 3.06251 0.00019 -0.01347 0.00000 -0.01354 3.04896 D17 -0.04973 -0.00089 0.00196 0.00000 0.00195 -0.04778 D18 3.06385 -0.00067 0.01996 0.00000 0.01998 3.08383 D19 3.06239 0.00047 -0.01124 0.00000 -0.01123 3.05116 D20 -0.10721 0.00070 0.00677 0.00000 0.00679 -0.10042 D21 0.88994 0.00124 0.01294 0.00000 0.01293 0.90286 D22 -2.27966 0.00147 0.03094 0.00000 0.03095 -2.24871 D23 -3.13725 0.00080 -0.01142 0.00000 -0.01142 3.13452 D24 -0.00882 0.00108 -0.00457 0.00000 -0.00456 -0.01338 D25 0.03518 -0.00065 0.00218 0.00000 0.00221 0.03739 D26 -3.11958 -0.00036 0.00903 0.00000 0.00906 -3.11051 D27 1.99069 -0.00074 -0.01057 0.00000 -0.01061 1.98008 D28 -1.16407 -0.00045 -0.00372 0.00000 -0.00376 -1.16782 D29 0.07699 -0.00050 -0.01915 0.00000 -0.01909 0.05790 D30 -2.18148 -0.00015 -0.01069 0.00000 -0.01063 -2.19211 D31 0.39705 0.00011 -0.01503 0.00000 -0.01503 0.38202 D32 -3.01772 0.00020 -0.00972 0.00000 -0.00972 -3.02744 D33 -2.71722 -0.00012 -0.03260 0.00000 -0.03260 -2.74982 D34 0.15119 -0.00003 -0.02729 0.00000 -0.02729 0.12391 D35 -0.08110 0.00327 0.04469 0.00000 0.04468 -0.03642 D36 -3.05443 -0.00345 -0.06521 0.00000 -0.06516 -3.11959 D37 3.03120 0.00348 0.06354 0.00000 0.06349 3.09469 D38 0.05786 -0.00324 -0.04636 0.00000 -0.04635 0.01151 D39 -0.37134 0.00023 0.01393 0.00000 0.01392 -0.35742 D40 2.89097 0.00004 0.00822 0.00000 0.00820 2.89917 D41 3.05578 0.00002 0.00861 0.00000 0.00861 3.06439 D42 0.03491 -0.00017 0.00290 0.00000 0.00289 0.03780 D43 -1.93101 0.00024 0.00864 0.00000 0.00869 -1.92233 D44 -2.53565 0.00090 0.00066 0.00000 0.00061 -2.53504 Item Value Threshold Converged? Maximum Force 0.012065 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.094230 0.001800 NO RMS Displacement 0.021868 0.001200 NO Predicted change in Energy=-2.809840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919841 -1.201310 0.284106 2 6 0 -1.643244 -1.628494 0.039424 3 6 0 -0.479408 -0.724565 0.189388 4 6 0 -0.779465 0.732066 0.194304 5 6 0 -2.194866 1.097667 -0.014180 6 6 0 -3.201452 0.204230 0.239138 7 1 0 -3.748190 -1.897408 0.374775 8 1 0 -1.419837 -2.687948 -0.101169 9 6 0 0.759623 -1.221188 0.263526 10 6 0 0.153767 1.670251 0.385080 11 1 0 -2.406896 2.164885 -0.122539 12 1 0 -4.242673 0.525435 0.304895 13 16 0 -2.006115 0.319876 -2.276792 14 8 0 -3.149998 0.851619 -2.935202 15 8 0 -1.634333 -1.033725 -1.950525 16 1 0 1.192666 1.452352 0.583036 17 1 0 -0.057999 2.728426 0.409739 18 1 0 1.647002 -0.613402 0.366721 19 1 0 0.982073 -2.278155 0.232220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368231 0.000000 3 C 2.488368 1.481247 0.000000 4 C 2.885692 2.518402 1.487222 0.000000 5 C 2.428963 2.781927 2.510929 1.476649 0.000000 6 C 1.434179 2.413871 2.876570 2.479242 1.369531 7 H 1.085787 2.148388 3.477768 3.969891 3.396259 8 H 2.146751 1.091842 2.196293 3.491973 3.865115 9 C 3.679576 2.447425 1.336910 2.487726 3.766061 10 C 4.207509 3.772327 2.484824 1.336977 2.450171 11 H 3.429248 3.872870 3.487324 2.191322 1.093459 12 H 2.175309 3.386284 3.967116 3.471130 2.150063 13 S 3.115622 3.048389 3.082812 2.789424 2.400000 14 O 3.825106 4.155680 4.402212 3.927790 3.083049 15 O 2.583446 2.076952 2.451257 2.906735 2.933677 16 H 4.903468 4.222501 2.773041 2.135234 3.458011 17 H 4.862999 4.651117 3.485582 2.133631 2.721265 18 H 4.605271 3.458794 2.136685 2.779884 4.222890 19 H 4.048113 2.711368 2.133402 3.487962 4.642179 6 7 8 9 10 6 C 0.000000 7 H 2.175822 0.000000 8 H 3.413891 2.504537 0.000000 9 C 4.209812 4.559608 2.652251 0.000000 10 C 3.664425 5.287113 4.659031 2.956731 0.000000 11 H 2.146229 4.306810 4.952245 4.652029 2.656941 12 H 1.091623 2.473775 4.296408 5.298620 4.543756 13 S 2.787850 3.870656 3.758199 4.059236 3.684313 14 O 3.240092 4.344068 4.853219 5.460177 4.754924 15 O 2.963616 3.259043 2.490498 3.266219 3.995477 16 H 4.580867 5.972966 4.943217 2.727165 1.079804 17 H 4.035092 5.917523 5.608274 4.036004 1.079438 18 H 4.918567 5.545885 3.732046 1.080507 2.728582 19 H 4.864582 4.747702 2.459319 1.080575 4.037247 11 12 13 14 15 11 H 0.000000 12 H 2.498114 0.000000 13 S 2.864523 3.421923 0.000000 14 O 3.191856 3.434904 1.422929 0.000000 15 O 3.764239 3.784355 1.441147 2.611772 0.000000 16 H 3.736628 5.520820 4.437715 5.621176 4.537778 17 H 2.473503 4.730292 4.100453 4.926611 4.712691 18 H 4.938861 5.999088 4.604827 6.005015 4.038993 19 H 5.599247 5.929871 4.687661 6.074707 3.627473 16 17 18 19 16 H 0.000000 17 H 1.795149 0.000000 18 H 2.126159 3.751892 0.000000 19 H 3.752879 5.116553 1.797672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083883 -1.625760 -1.217876 2 6 0 -0.757845 -1.588933 -0.139826 3 6 0 -1.540644 -0.376413 0.193512 4 6 0 -1.064597 0.895867 -0.411891 5 6 0 0.167537 0.801761 -1.220273 6 6 0 0.570455 -0.390527 -1.760386 7 1 0 0.500619 -2.558248 -1.586293 8 1 0 -1.016949 -2.498823 0.405229 9 6 0 -2.579035 -0.449202 1.032424 10 6 0 -1.700797 2.061714 -0.258409 11 1 0 0.584916 1.747725 -1.576081 12 1 0 1.340872 -0.432681 -2.532603 13 16 0 1.391827 0.359349 0.796007 14 8 0 2.754987 0.554890 0.437842 15 8 0 0.662461 -0.826130 1.169598 16 1 0 -2.625933 2.173714 0.287080 17 1 0 -1.373473 2.985857 -0.710079 18 1 0 -3.183103 0.399832 1.318322 19 1 0 -2.909496 -1.368075 1.495148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4956017 0.9367765 0.8745890 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 346.9699487594 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005879 -0.002680 -0.000138 Ang= -0.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007700 0.003326 0.000164 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475144571141E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0001 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 -0.000004370 0.000721115 -0.000745542 2 6 -0.001593743 -0.003904885 0.012505875 3 6 -0.003187161 0.001972705 -0.002663995 4 6 -0.003355565 -0.003358503 -0.001071067 5 6 -0.002006857 0.002820082 0.006088325 6 6 0.000597499 -0.000117949 0.000026562 7 1 -0.000020470 -0.000409112 0.000178435 8 1 -0.000362050 0.000249870 -0.001426365 9 6 0.006139160 -0.002377758 0.002344434 10 6 0.003893984 0.004825014 0.004107125 11 1 -0.000336471 -0.000832939 -0.000285697 12 1 0.000227773 0.000248911 -0.000053073 13 16 0.000118101 0.001340073 -0.006479139 14 8 -0.000188874 0.000001555 0.000451682 15 8 -0.000158176 -0.001275303 -0.010795649 16 1 0.000439084 -0.000193979 -0.001047081 17 1 -0.000088903 0.000302868 -0.001054380 18 1 0.000081048 0.000369603 -0.000026187 19 1 -0.000194008 -0.000381369 -0.000054262 ------------------------------------------------------------------- Cartesian Forces: Max 0.012505875 RMS 0.003084177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007904924 RMS 0.001585256 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00996 0.01005 0.01127 0.01481 Eigenvalues --- 0.02072 0.02148 0.02183 0.02232 0.02443 Eigenvalues --- 0.02638 0.02980 0.03554 0.04506 0.04816 Eigenvalues --- 0.06614 0.11387 0.12935 0.15445 0.15717 Eigenvalues --- 0.15911 0.15983 0.16000 0.16017 0.16068 Eigenvalues --- 0.19382 0.20958 0.21791 0.22998 0.24793 Eigenvalues --- 0.25231 0.34784 0.34881 0.34950 0.35051 Eigenvalues --- 0.36370 0.37181 0.37209 0.37230 0.37232 Eigenvalues --- 0.40068 0.43167 0.44326 0.45485 0.47073 Eigenvalues --- 0.48101 0.52115 0.76684 1.041011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.22554710D-04 EMin= 7.89300989D-03 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.01896493 RMS(Int)= 0.00040090 Iteration 2 RMS(Cart)= 0.00033358 RMS(Int)= 0.00026206 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026206 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58558 -0.00021 0.00000 0.00051 0.00052 2.58610 R2 2.71021 -0.00012 0.00000 -0.00167 -0.00171 2.70850 R3 2.05184 0.00029 0.00000 0.00182 0.00182 2.05366 R4 2.79915 0.00152 0.00000 0.00676 0.00686 2.80601 R5 2.06328 -0.00013 0.00000 -0.00108 -0.00108 2.06221 R6 3.92487 0.00790 0.00000 0.00000 0.00000 3.92487 R7 2.81044 0.00200 0.00000 0.00368 0.00369 2.81413 R8 2.52639 0.00660 0.00000 0.02575 0.02576 2.55215 R9 4.63220 0.00400 0.00001 0.03923 0.03912 4.67132 R10 2.79046 0.00125 0.00000 0.00268 0.00265 2.79311 R11 2.52652 0.00671 0.00000 0.00104 0.00104 2.52756 R12 2.58804 -0.00059 0.00000 -0.00074 -0.00079 2.58725 R13 2.06634 -0.00072 0.00000 -0.00395 -0.00395 2.06239 R14 4.53534 0.00560 0.00000 0.00000 0.00000 4.53534 R15 2.06287 -0.00015 0.00000 -0.00087 -0.00087 2.06199 R16 2.04186 0.00027 0.00000 0.00046 0.00046 2.04232 R17 2.04199 0.00033 0.00000 0.00077 0.00077 2.04276 R18 2.04053 0.00027 0.00000 -0.00106 -0.00106 2.03947 R19 2.03984 0.00029 0.00000 -0.00110 -0.00110 2.03874 R20 2.68895 -0.00006 0.00000 0.00597 0.00597 2.69492 R21 2.72337 0.00327 0.00000 0.00447 0.00448 2.72786 A1 2.07554 0.00026 0.00000 0.00100 0.00099 2.07652 A2 2.12537 -0.00040 0.00000 -0.00363 -0.00362 2.12175 A3 2.07272 0.00015 0.00000 0.00236 0.00235 2.07507 A4 2.12287 -0.00001 0.00000 -0.00182 -0.00183 2.12105 A5 2.11401 -0.00018 0.00000 -0.00282 -0.00296 2.11105 A6 1.65684 0.00086 0.00000 -0.00639 -0.00646 1.65037 A7 2.03132 0.00035 0.00000 0.00680 0.00688 2.03820 A8 1.72503 -0.00048 0.00000 -0.01961 -0.01958 1.70544 A9 2.02585 -0.00021 0.00000 -0.00632 -0.00644 2.01941 A10 2.10263 -0.00004 0.00000 0.00248 0.00256 2.10519 A11 2.15392 0.00031 0.00000 0.00493 0.00459 2.15851 A12 1.60216 0.00000 0.00000 -0.00290 -0.00314 1.59902 A13 2.02442 -0.00047 0.00001 0.03308 0.03304 2.05745 A14 2.02130 -0.00047 0.00000 0.00305 0.00304 2.02434 A15 2.14949 0.00074 0.00000 0.00149 0.00144 2.15093 A16 2.11236 -0.00027 0.00000 -0.00467 -0.00471 2.10764 A17 2.11398 0.00002 0.00000 -0.00605 -0.00609 2.10790 A18 2.02807 0.00053 0.00000 0.00686 0.00688 2.03495 A19 2.10892 -0.00052 0.00000 -0.00163 -0.00162 2.10730 A20 2.09534 0.00065 0.00000 -0.00015 -0.00023 2.09511 A21 2.06437 -0.00001 0.00000 0.00199 0.00201 2.06638 A22 2.11792 -0.00064 0.00000 -0.00281 -0.00279 2.11514 A23 2.16214 -0.00017 0.00000 -0.00082 -0.00082 2.16132 A24 2.15620 -0.00019 0.00000 -0.00191 -0.00191 2.15430 A25 1.96482 0.00036 0.00000 0.00271 0.00271 1.96753 A26 2.16052 -0.00005 0.00000 0.00000 -0.00142 2.15910 A27 2.15822 -0.00013 0.00000 -0.00109 -0.00250 2.15572 A28 1.96317 0.00026 0.00000 0.00575 0.00433 1.96750 A29 2.29580 -0.00005 -0.00001 -0.02073 -0.02074 2.27506 A30 2.07690 -0.00068 0.00000 0.00961 0.00948 2.08638 A31 1.77289 -0.00045 0.00000 -0.00636 -0.00624 1.76665 D1 0.37223 -0.00064 0.00001 0.01339 0.01342 0.38565 D2 -2.96119 0.00046 0.00001 0.02782 0.02785 -2.93334 D3 -1.15605 0.00039 0.00000 -0.00030 -0.00016 -1.15622 D4 -2.91937 -0.00059 0.00000 0.01148 0.01149 -2.90788 D5 0.03040 0.00051 0.00001 0.02592 0.02592 0.05632 D6 1.83554 0.00045 0.00000 -0.00220 -0.00210 1.83344 D7 -0.02668 0.00006 0.00000 0.00165 0.00169 -0.02498 D8 3.00341 0.00000 0.00000 -0.00818 -0.00819 2.99522 D9 -3.02283 0.00005 0.00000 0.00401 0.00409 -3.01875 D10 0.00725 0.00000 0.00000 -0.00582 -0.00580 0.00145 D11 -0.32345 0.00110 -0.00001 -0.00857 -0.00860 -0.33206 D12 2.85945 -0.00036 -0.00001 -0.03729 -0.03722 2.82223 D13 3.00134 0.00011 -0.00001 -0.02140 -0.02147 2.97987 D14 -0.09894 -0.00136 -0.00001 -0.05012 -0.05010 -0.14903 D15 0.90956 0.00003 0.00001 0.03148 0.03154 0.94110 D16 3.04896 -0.00005 0.00001 0.02308 0.02331 3.07227 D17 -0.04778 -0.00072 0.00000 -0.00837 -0.00836 -0.05614 D18 3.08383 -0.00095 -0.00001 -0.02325 -0.02327 3.06056 D19 3.05116 0.00078 0.00000 0.02121 0.02117 3.07233 D20 -0.10042 0.00055 0.00000 0.00633 0.00627 -0.09415 D21 0.90286 0.00125 -0.00001 -0.02129 -0.02128 0.88158 D22 -2.24871 0.00102 -0.00001 -0.03616 -0.03619 -2.28490 D23 3.13452 0.00108 0.00000 0.01532 0.01529 -3.13337 D24 -0.01338 0.00112 0.00000 0.01134 0.01131 -0.00207 D25 0.03739 -0.00049 0.00000 -0.01531 -0.01543 0.02196 D26 -3.11051 -0.00045 0.00000 -0.01929 -0.01941 -3.12992 D27 1.98008 -0.00067 0.00000 0.01410 0.01426 1.99434 D28 -1.16782 -0.00063 0.00000 0.01013 0.01028 -1.15754 D29 0.05790 0.00045 0.00001 0.03050 0.03042 0.08832 D30 -2.19211 0.00029 0.00000 0.01215 0.01191 -2.18020 D31 0.38202 0.00011 0.00001 0.02209 0.02211 0.40413 D32 -3.02744 0.00012 0.00000 0.01861 0.01862 -3.00882 D33 -2.74982 0.00033 0.00001 0.03659 0.03658 -2.71324 D34 0.12391 0.00034 0.00001 0.03311 0.03309 0.15700 D35 -0.03642 0.00106 -0.00002 0.06428 0.06422 0.02780 D36 -3.11959 -0.00076 0.00003 -0.04228 -0.04225 3.12135 D37 3.09469 0.00081 -0.00003 0.04870 0.04867 -3.13983 D38 0.01151 -0.00100 0.00002 -0.05786 -0.05779 -0.04628 D39 -0.35742 0.00007 -0.00001 -0.01900 -0.01901 -0.37643 D40 2.89917 0.00008 0.00000 -0.00917 -0.00916 2.89001 D41 3.06439 -0.00011 0.00000 -0.01660 -0.01662 3.04777 D42 0.03780 -0.00010 0.00000 -0.00678 -0.00677 0.03103 D43 -1.92233 0.00029 0.00000 -0.00054 -0.00066 -1.92299 D44 -2.53504 0.00069 0.00000 0.01234 0.01247 -2.52257 Item Value Threshold Converged? Maximum Force 0.006711 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.071467 0.001800 NO RMS Displacement 0.018963 0.001200 NO Predicted change in Energy=-3.748782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914530 -1.200237 0.288292 2 6 0 -1.641295 -1.629089 0.027971 3 6 0 -0.471870 -0.726629 0.179194 4 6 0 -0.777879 0.730721 0.190492 5 6 0 -2.193744 1.096840 -0.023785 6 6 0 -3.196517 0.204367 0.245308 7 1 0 -3.740929 -1.898898 0.388117 8 1 0 -1.428206 -2.686251 -0.138988 9 6 0 0.777004 -1.230363 0.281773 10 6 0 0.146781 1.672349 0.408014 11 1 0 -2.410560 2.159508 -0.145513 12 1 0 -4.236416 0.527243 0.315955 13 16 0 -2.009340 0.330939 -2.290808 14 8 0 -3.166665 0.865719 -2.929820 15 8 0 -1.669736 -1.032835 -1.961351 16 1 0 1.192520 1.459133 0.568422 17 1 0 -0.066469 2.729882 0.399316 18 1 0 1.662971 -0.622963 0.400698 19 1 0 0.995692 -2.288821 0.262657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368505 0.000000 3 C 2.490541 1.484876 0.000000 4 C 2.881570 2.518055 1.489174 0.000000 5 C 2.427651 2.781828 2.516166 1.478051 0.000000 6 C 1.433275 2.414023 2.880074 2.475856 1.369113 7 H 1.086750 2.147315 3.479167 3.966562 3.396747 8 H 2.144753 1.091272 2.203618 3.493878 3.861489 9 C 3.691662 2.464055 1.350539 2.504365 3.786104 10 C 4.199727 3.773743 2.488008 1.337525 2.448616 11 H 3.424918 3.869797 3.491954 2.195445 1.091371 12 H 2.175393 3.386348 3.970227 3.466789 2.147643 13 S 3.132990 3.058414 3.095670 2.798780 2.400000 14 O 3.832492 4.159248 4.411741 3.932031 3.073277 15 O 2.576515 2.076952 2.471958 2.921637 2.926476 16 H 4.900875 4.226075 2.774752 2.134452 3.456697 17 H 4.854855 4.649581 3.487159 2.132219 2.714985 18 H 4.615127 3.474103 2.148804 2.798999 4.244074 19 H 4.059004 2.728375 2.145029 3.502627 4.660178 6 7 8 9 10 6 C 0.000000 7 H 2.177269 0.000000 8 H 3.410319 2.499290 0.000000 9 C 4.224766 4.568365 2.675743 0.000000 10 C 3.655008 5.279061 4.666603 2.973021 0.000000 11 H 2.143139 4.304103 4.944334 4.672725 2.661524 12 H 1.091160 2.477272 4.291802 5.312695 4.531242 13 S 2.803086 3.891941 3.751197 4.101164 3.705655 14 O 3.243412 4.356787 4.840194 5.500947 4.771867 15 O 2.954839 3.249601 2.472474 3.325231 4.028851 16 H 4.576296 5.970577 4.955082 2.736459 1.079241 17 H 4.024816 5.909940 5.610579 4.050778 1.078855 18 H 4.931860 5.552504 3.755502 1.080748 2.750880 19 H 4.877592 4.754299 2.488886 1.080983 4.053720 11 12 13 14 15 11 H 0.000000 12 H 2.492186 0.000000 13 S 2.847267 3.434183 0.000000 14 O 3.161954 3.434238 1.426089 0.000000 15 O 3.746617 3.769325 1.443520 2.604465 0.000000 16 H 3.739306 5.514118 4.438460 5.620706 4.560939 17 H 2.473243 4.716675 4.094685 4.916246 4.722420 18 H 4.963279 6.011067 4.651882 6.052596 4.105388 19 H 5.617543 5.942055 4.734295 6.121132 3.691642 16 17 18 19 16 H 0.000000 17 H 1.796789 0.000000 18 H 2.141163 3.772603 0.000000 19 H 3.765553 5.131690 1.799833 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065346 -1.613485 -1.232804 2 6 0 -0.762838 -1.584532 -0.143731 3 6 0 -1.545008 -0.371463 0.204880 4 6 0 -1.063452 0.902641 -0.397119 5 6 0 0.171886 0.811650 -1.203527 6 6 0 0.555887 -0.376453 -1.765155 7 1 0 0.469582 -2.546856 -1.615477 8 1 0 -1.000235 -2.497252 0.405322 9 6 0 -2.610393 -0.453781 1.030795 10 6 0 -1.705152 2.067886 -0.257842 11 1 0 0.604797 1.754499 -1.542221 12 1 0 1.321596 -0.413054 -2.541673 13 16 0 1.403996 0.354359 0.804653 14 8 0 2.765157 0.543957 0.423837 15 8 0 0.688868 -0.851593 1.148198 16 1 0 -2.608489 2.188802 0.320191 17 1 0 -1.350864 2.996809 -0.676783 18 1 0 -3.219867 0.392932 1.312988 19 1 0 -2.950312 -1.379307 1.473942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4965108 0.9292945 0.8667063 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 346.5066787085 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004181 -0.001557 0.001537 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472759741098E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0001 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 -0.000177313 0.000150630 -0.000178644 2 6 0.001499085 -0.002009103 0.010822797 3 6 0.008807421 -0.004259692 0.000021004 4 6 -0.002530099 -0.004463224 -0.000116122 5 6 -0.000211432 0.001657562 0.006053096 6 6 -0.000115000 -0.000501248 -0.000505492 7 1 0.000090203 0.000052039 -0.000011053 8 1 0.000444365 0.000224839 -0.000631123 9 6 -0.010373815 0.004202551 0.000598626 10 6 0.004734097 0.003765416 -0.003567086 11 1 0.000054367 0.000209448 0.000110475 12 1 -0.000211434 0.000077900 0.000034832 13 16 -0.002485907 0.000247138 -0.005657834 14 8 0.001565636 -0.000146154 0.001017122 15 8 0.000934427 -0.000374479 -0.010610980 16 1 0.000216976 -0.000162342 0.001631081 17 1 -0.000353260 0.000521552 0.001580231 18 1 -0.001016906 0.000292932 -0.000254706 19 1 -0.000871411 0.000514236 -0.000336223 ------------------------------------------------------------------- Cartesian Forces: Max 0.010822797 RMS 0.003310110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013207044 RMS 0.001905821 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -2.38D-05 DEPred=-3.75D-04 R= 6.36D-02 Trust test= 6.36D-02 RLast= 1.83D-01 DXMaxT set to 3.38D-01 ITU= -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00979 0.01008 0.01133 0.01398 Eigenvalues --- 0.02025 0.02147 0.02185 0.02239 0.02364 Eigenvalues --- 0.02746 0.03549 0.04367 0.04559 0.04869 Eigenvalues --- 0.06446 0.11522 0.13062 0.15363 0.15668 Eigenvalues --- 0.15864 0.15951 0.16000 0.16005 0.16097 Eigenvalues --- 0.19610 0.20895 0.21821 0.22973 0.24699 Eigenvalues --- 0.25195 0.34775 0.34881 0.34952 0.35054 Eigenvalues --- 0.36340 0.37168 0.37228 0.37230 0.37248 Eigenvalues --- 0.40252 0.43384 0.44351 0.45440 0.46994 Eigenvalues --- 0.50711 0.59229 0.76899 1.038781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.72904398D-04 EMin= 7.89056457D-03 Quartic linear search produced a step of -0.48387. Iteration 1 RMS(Cart)= 0.01191669 RMS(Int)= 0.00012536 Iteration 2 RMS(Cart)= 0.00011924 RMS(Int)= 0.00007044 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007044 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58610 0.00005 -0.00025 0.00089 0.00063 2.58673 R2 2.70850 0.00017 0.00083 -0.00090 -0.00006 2.70843 R3 2.05366 -0.00010 -0.00088 0.00096 0.00008 2.05374 R4 2.80601 -0.00199 -0.00332 0.00089 -0.00246 2.80355 R5 2.06221 -0.00003 0.00052 -0.00073 -0.00021 2.06199 R6 3.92487 0.00743 0.00000 0.00000 0.00000 3.92487 R7 2.81413 -0.00107 -0.00178 0.00043 -0.00136 2.81277 R8 2.55215 -0.01321 -0.01246 -0.00800 -0.02046 2.53169 R9 4.67132 0.00303 -0.01893 0.02892 0.01002 4.68135 R10 2.79311 -0.00008 -0.00128 0.00135 0.00008 2.79319 R11 2.52756 0.00602 -0.00050 0.01090 0.01040 2.53796 R12 2.58725 0.00064 0.00038 0.00054 0.00094 2.58819 R13 2.06239 0.00018 0.00191 -0.00218 -0.00027 2.06212 R14 4.53534 0.00505 0.00000 0.00000 0.00000 4.53534 R15 2.06199 0.00023 0.00042 -0.00016 0.00026 2.06225 R16 2.04232 -0.00070 -0.00022 -0.00089 -0.00111 2.04121 R17 2.04276 -0.00067 -0.00037 -0.00064 -0.00101 2.04175 R18 2.03947 0.00048 0.00052 0.00007 0.00059 2.04006 R19 2.03874 0.00057 0.00053 0.00020 0.00073 2.03948 R20 2.69492 -0.00178 -0.00289 0.00236 -0.00053 2.69438 R21 2.72786 0.00190 -0.00217 0.00370 0.00153 2.72939 A1 2.07652 -0.00017 -0.00048 0.00093 0.00045 2.07698 A2 2.12175 0.00005 0.00175 -0.00228 -0.00053 2.12122 A3 2.07507 0.00014 -0.00114 0.00149 0.00035 2.07543 A4 2.12105 -0.00034 0.00088 -0.00278 -0.00188 2.11916 A5 2.11105 0.00051 0.00143 0.00105 0.00253 2.11358 A6 1.65037 0.00062 0.00313 -0.00536 -0.00222 1.64816 A7 2.03820 -0.00008 -0.00333 0.00336 0.00000 2.03820 A8 1.70544 -0.00047 0.00948 -0.01608 -0.00660 1.69885 A9 2.01941 0.00157 0.00311 -0.00003 0.00313 2.02254 A10 2.10519 -0.00057 -0.00124 -0.00048 -0.00174 2.10344 A11 2.15851 -0.00099 -0.00222 0.00078 -0.00131 2.15720 A12 1.59902 0.00080 0.00152 0.00186 0.00347 1.60249 A13 2.05745 -0.00096 -0.01599 0.02299 0.00704 2.06449 A14 2.02434 -0.00067 -0.00147 0.00110 -0.00037 2.02397 A15 2.15093 -0.00003 -0.00070 0.00049 -0.00020 2.15074 A16 2.10764 0.00070 0.00228 -0.00190 0.00039 2.10803 A17 2.10790 -0.00018 0.00294 -0.00348 -0.00052 2.10738 A18 2.03495 0.00006 -0.00333 0.00413 0.00080 2.03575 A19 2.10730 0.00015 0.00078 -0.00009 0.00068 2.10798 A20 2.09511 0.00009 0.00011 0.00099 0.00114 2.09625 A21 2.06638 0.00000 -0.00097 0.00096 -0.00002 2.06635 A22 2.11514 -0.00005 0.00135 -0.00211 -0.00077 2.11437 A23 2.16132 -0.00058 0.00040 -0.00275 -0.00238 2.15894 A24 2.15430 -0.00051 0.00092 -0.00304 -0.00215 2.15215 A25 1.96753 0.00109 -0.00131 0.00589 0.00456 1.97209 A26 2.15910 0.00003 0.00069 -0.00097 0.00007 2.15917 A27 2.15572 0.00011 0.00121 -0.00130 0.00027 2.15599 A28 1.96750 -0.00005 -0.00210 0.00227 0.00053 1.96803 A29 2.27506 0.00147 0.01003 -0.00903 0.00100 2.27606 A30 2.08638 -0.00113 -0.00459 -0.00427 -0.00881 2.07757 A31 1.76665 -0.00043 0.00302 -0.00518 -0.00224 1.76442 D1 0.38565 -0.00066 -0.00649 0.00516 -0.00134 0.38430 D2 -2.93334 -0.00003 -0.01348 0.01662 0.00314 -2.93019 D3 -1.15622 -0.00009 0.00008 -0.00559 -0.00556 -1.16177 D4 -2.90788 -0.00050 -0.00556 0.00637 0.00080 -2.90708 D5 0.05632 0.00013 -0.01254 0.01782 0.00529 0.06161 D6 1.83344 0.00007 0.00101 -0.00438 -0.00341 1.83003 D7 -0.02498 -0.00018 -0.00082 -0.00047 -0.00130 -0.02629 D8 2.99522 0.00018 0.00396 -0.00207 0.00190 2.99712 D9 -3.01875 -0.00033 -0.00198 -0.00131 -0.00332 -3.02206 D10 0.00145 0.00003 0.00280 -0.00291 -0.00011 0.00134 D11 -0.33206 0.00083 0.00416 -0.00429 -0.00012 -0.33217 D12 2.82223 -0.00013 0.01801 -0.02701 -0.00903 2.81320 D13 2.97987 0.00017 0.01039 -0.01510 -0.00468 2.97519 D14 -0.14903 -0.00079 0.02424 -0.03781 -0.01359 -0.16262 D15 0.94110 -0.00021 -0.01526 0.00581 -0.00946 0.93164 D16 3.07227 0.00036 -0.01128 0.00288 -0.00849 3.06378 D17 -0.05614 -0.00051 0.00405 -0.00061 0.00343 -0.05271 D18 3.06056 -0.00081 0.01126 -0.01480 -0.00353 3.05702 D19 3.07233 0.00049 -0.01025 0.02288 0.01265 3.08498 D20 -0.09415 0.00018 -0.00303 0.00868 0.00568 -0.08848 D21 0.88158 0.00157 0.01030 -0.00909 0.00119 0.88277 D22 -2.28490 0.00127 0.01751 -0.02329 -0.00578 -2.29068 D23 -3.13337 0.00081 -0.00740 0.00439 -0.00301 -3.13638 D24 -0.00207 0.00105 -0.00547 0.01697 0.01150 0.00943 D25 0.02196 -0.00025 0.00747 -0.02020 -0.01267 0.00929 D26 -3.12992 -0.00001 0.00939 -0.00762 0.00184 -3.12808 D27 1.99434 -0.00083 -0.00690 0.00502 -0.00194 1.99239 D28 -1.15754 -0.00059 -0.00497 0.01760 0.01256 -1.14498 D29 0.08832 -0.00142 -0.01472 0.00121 -0.01348 0.07483 D30 -2.18020 -0.00031 -0.00576 -0.01212 -0.01781 -2.19801 D31 0.40413 -0.00017 -0.01070 0.00475 -0.00594 0.39818 D32 -3.00882 -0.00006 -0.00901 0.00704 -0.00197 -3.01079 D33 -2.71324 0.00014 -0.01770 0.01853 0.00085 -2.71239 D34 0.15700 0.00025 -0.01601 0.02083 0.00483 0.16183 D35 0.02780 -0.00117 -0.03107 0.00972 -0.02134 0.00646 D36 3.12135 0.00153 0.02044 0.00954 0.02999 -3.13184 D37 -3.13983 -0.00151 -0.02355 -0.00508 -0.02864 3.11472 D38 -0.04628 0.00119 0.02796 -0.00526 0.02269 -0.02359 D39 -0.37643 0.00051 0.00920 -0.00442 0.00477 -0.37166 D40 2.89001 0.00014 0.00443 -0.00300 0.00142 2.89143 D41 3.04777 0.00041 0.00804 -0.00743 0.00062 3.04839 D42 0.03103 0.00004 0.00328 -0.00601 -0.00273 0.02829 D43 -1.92299 -0.00034 0.00032 0.00380 0.00417 -1.91882 D44 -2.52257 0.00074 -0.00603 0.01019 0.00411 -2.51846 Item Value Threshold Converged? Maximum Force 0.013207 0.000450 NO RMS Force 0.001627 0.000300 NO Maximum Displacement 0.049357 0.001800 NO RMS Displacement 0.011918 0.001200 NO Predicted change in Energy=-2.997897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909886 -1.198261 0.283076 2 6 0 -1.636688 -1.628610 0.023293 3 6 0 -0.469286 -0.725534 0.173672 4 6 0 -0.772100 0.731759 0.183129 5 6 0 -2.187994 1.099897 -0.027771 6 6 0 -3.191031 0.206464 0.239671 7 1 0 -3.736352 -1.896646 0.384701 8 1 0 -1.422433 -2.684977 -0.146453 9 6 0 0.768128 -1.226347 0.286909 10 6 0 0.157688 1.675205 0.404793 11 1 0 -2.404404 2.162546 -0.149100 12 1 0 -4.230752 0.530068 0.311731 13 16 0 -2.026919 0.320507 -2.291972 14 8 0 -3.192784 0.847570 -2.921165 15 8 0 -1.672210 -1.041762 -1.968710 16 1 0 1.199241 1.458548 0.588261 17 1 0 -0.058046 2.732537 0.421354 18 1 0 1.652739 -0.617502 0.403181 19 1 0 0.983902 -2.284848 0.267344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368840 0.000000 3 C 2.488368 1.483572 0.000000 4 C 2.881857 2.518809 1.488452 0.000000 5 C 2.428845 2.784115 2.515301 1.478093 0.000000 6 C 1.433241 2.414602 2.877652 2.475956 1.369610 7 H 1.086791 2.147336 3.477033 3.966854 3.398061 8 H 2.146471 1.091160 2.202359 3.493657 3.863346 9 C 3.678124 2.452437 1.339712 2.493442 3.774797 10 C 4.204954 3.778957 2.492000 1.343031 2.453633 11 H 3.425977 3.871947 3.491400 2.195892 1.091227 12 H 2.175460 3.387072 3.967899 3.466913 2.147749 13 S 3.117236 3.051522 3.098358 2.805320 2.400000 14 O 3.812168 4.150029 4.412496 3.938244 3.073272 15 O 2.574272 2.076952 2.477263 2.930185 2.935981 16 H 4.902723 4.229920 2.779582 2.139752 3.461428 17 H 4.858322 4.655123 3.491235 2.137695 2.721011 18 H 4.601006 3.462222 2.137132 2.783662 4.229233 19 H 4.042587 2.712508 2.133539 3.491497 4.648066 6 7 8 9 10 6 C 0.000000 7 H 2.177494 0.000000 8 H 3.411373 2.501562 0.000000 9 C 4.210715 4.555130 2.667201 0.000000 10 C 3.660380 5.284134 4.670315 2.967413 0.000000 11 H 2.143871 4.305354 4.945984 4.662581 2.666198 12 H 1.091297 2.477639 4.293379 5.298529 4.536342 13 S 2.788795 3.873307 3.741870 4.105566 3.725621 14 O 3.225199 4.330697 4.828257 5.502881 4.792978 15 O 2.956660 3.245004 2.466408 3.328234 4.045239 16 H 4.578615 5.971502 4.958001 2.735933 1.079552 17 H 4.028604 5.912750 5.615462 4.046406 1.079244 18 H 4.916073 5.538850 3.746096 1.080161 2.737095 19 H 4.861838 4.737645 2.474223 1.080447 4.047658 11 12 13 14 15 11 H 0.000000 12 H 2.492569 0.000000 13 S 2.850878 3.417611 0.000000 14 O 3.167815 3.410250 1.425806 0.000000 15 O 3.756951 3.770570 1.444331 2.605550 0.000000 16 H 3.745072 5.515738 4.472022 5.655020 4.586380 17 H 2.481068 4.719572 4.129950 4.955009 4.750081 18 H 4.949151 5.995060 4.656565 6.056139 4.106234 19 H 5.606546 5.926072 4.733182 6.117462 3.687836 16 17 18 19 16 H 0.000000 17 H 1.797687 0.000000 18 H 2.133049 3.761633 0.000000 19 H 3.763292 5.126746 1.801620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082305 -1.574262 -1.265890 2 6 0 -0.747689 -1.583288 -0.177427 3 6 0 -1.542058 -0.388294 0.199339 4 6 0 -1.075931 0.906827 -0.367121 5 6 0 0.159209 0.851743 -1.177156 6 6 0 0.558591 -0.318460 -1.766182 7 1 0 0.496590 -2.493052 -1.672469 8 1 0 -0.973809 -2.510651 0.351248 9 6 0 -2.605335 -0.504812 1.005995 10 6 0 -1.737410 2.063690 -0.200256 11 1 0 0.580869 1.807692 -1.492021 12 1 0 1.324404 -0.326367 -2.543613 13 16 0 1.407611 0.339305 0.807510 14 8 0 2.765191 0.543342 0.422452 15 8 0 0.699600 -0.876540 1.133904 16 1 0 -2.655415 2.153455 0.360675 17 1 0 -1.408535 3.003768 -0.616023 18 1 0 -3.221851 0.328736 1.309068 19 1 0 -2.932450 -1.445749 1.424323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5040544 0.9286388 0.8645371 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 346.5644852323 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013229 -0.000716 -0.004324 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.442598871138E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0001 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 -0.000006779 -0.000224758 0.000023085 2 6 -0.000630467 -0.002054220 0.010143709 3 6 -0.002166803 0.001103663 -0.000489260 4 6 0.001164017 0.001520606 0.000742906 5 6 0.000083128 0.001078038 0.005617046 6 6 0.000114937 -0.000166622 -0.000038478 7 1 0.000063127 0.000106981 -0.000062694 8 1 0.000235643 0.000103118 -0.000414244 9 6 0.001751347 -0.000551151 0.000463351 10 6 -0.000702706 -0.000977638 -0.001321334 11 1 0.000075628 0.000201082 0.000090937 12 1 -0.000174405 0.000039439 0.000003131 13 16 -0.001581721 -0.000215794 -0.005948412 14 8 0.001290625 -0.000110578 0.000896967 15 8 0.000541260 0.000495680 -0.010376525 16 1 -0.000077385 -0.000226659 0.000221043 17 1 -0.000268541 -0.000026303 0.000199951 18 1 0.000194952 0.000131319 0.000180224 19 1 0.000094145 -0.000226202 0.000068597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010376525 RMS 0.002320085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007642750 RMS 0.001137187 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 9 10 DE= -3.02D-04 DEPred=-3.00D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 5.6802D-01 2.2213D-01 Trust test= 1.01D+00 RLast= 7.40D-02 DXMaxT set to 3.38D-01 ITU= 1 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00988 0.01021 0.01241 0.01374 Eigenvalues --- 0.01930 0.02144 0.02185 0.02238 0.02296 Eigenvalues --- 0.02671 0.03521 0.04363 0.04565 0.04720 Eigenvalues --- 0.06090 0.11582 0.12862 0.15504 0.15697 Eigenvalues --- 0.15858 0.15946 0.16000 0.16003 0.16100 Eigenvalues --- 0.19272 0.20886 0.21783 0.22976 0.24827 Eigenvalues --- 0.25159 0.34818 0.34881 0.34957 0.35051 Eigenvalues --- 0.36252 0.37194 0.37229 0.37230 0.37285 Eigenvalues --- 0.40258 0.43388 0.44365 0.45458 0.47234 Eigenvalues --- 0.51954 0.74851 0.75945 1.027801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.35393280D-05 EMin= 7.89135869D-03 Quartic linear search produced a step of 0.00221. Iteration 1 RMS(Cart)= 0.00747346 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58673 -0.00026 0.00000 -0.00049 -0.00049 2.58624 R2 2.70843 -0.00009 0.00000 -0.00044 -0.00044 2.70800 R3 2.05374 -0.00012 0.00000 -0.00016 -0.00016 2.05358 R4 2.80355 -0.00014 -0.00001 0.00039 0.00039 2.80393 R5 2.06199 0.00001 0.00000 -0.00003 -0.00003 2.06196 R6 3.92487 0.00764 0.00000 0.00000 0.00000 3.92487 R7 2.81277 -0.00025 0.00000 -0.00061 -0.00061 2.81215 R8 2.53169 0.00219 -0.00005 0.00237 0.00233 2.53402 R9 4.68135 0.00291 0.00002 0.01036 0.01037 4.69172 R10 2.79319 -0.00053 0.00000 -0.00050 -0.00050 2.79269 R11 2.53796 -0.00174 0.00002 -0.00133 -0.00131 2.53665 R12 2.58819 0.00020 0.00000 0.00037 0.00037 2.58856 R13 2.06212 0.00017 0.00000 0.00014 0.00014 2.06226 R14 4.53534 0.00516 0.00000 0.00000 0.00000 4.53534 R15 2.06225 0.00018 0.00000 0.00042 0.00043 2.06268 R16 2.04121 0.00025 0.00000 0.00029 0.00029 2.04149 R17 2.04175 0.00024 0.00000 0.00029 0.00029 2.04204 R18 2.04006 0.00001 0.00000 0.00007 0.00007 2.04013 R19 2.03948 0.00003 0.00000 0.00017 0.00017 2.03965 R20 2.69438 -0.00149 0.00000 -0.00274 -0.00274 2.69164 R21 2.72939 0.00147 0.00000 0.00223 0.00223 2.73162 A1 2.07698 -0.00021 0.00000 -0.00083 -0.00083 2.07615 A2 2.12122 0.00014 0.00000 0.00018 0.00018 2.12140 A3 2.07543 0.00007 0.00000 0.00085 0.00085 2.07628 A4 2.11916 0.00011 0.00000 0.00022 0.00022 2.11938 A5 2.11358 0.00011 0.00001 0.00114 0.00114 2.11472 A6 1.64816 0.00118 0.00000 0.00018 0.00017 1.64832 A7 2.03820 -0.00015 0.00000 -0.00094 -0.00094 2.03726 A8 1.69885 -0.00036 -0.00001 -0.00709 -0.00710 1.69175 A9 2.02254 0.00034 0.00001 0.00129 0.00129 2.02382 A10 2.10344 -0.00021 0.00000 -0.00042 -0.00041 2.10303 A11 2.15720 -0.00012 0.00000 -0.00085 -0.00087 2.15633 A12 1.60249 0.00017 0.00001 0.00271 0.00271 1.60520 A13 2.06449 -0.00103 0.00002 0.00563 0.00565 2.07014 A14 2.02397 -0.00031 0.00000 -0.00163 -0.00163 2.02234 A15 2.15074 0.00010 0.00000 0.00090 0.00090 2.15164 A16 2.10803 0.00021 0.00000 0.00077 0.00077 2.10880 A17 2.10738 0.00021 0.00000 0.00176 0.00175 2.10913 A18 2.03575 -0.00019 0.00000 -0.00046 -0.00046 2.03528 A19 2.10798 -0.00003 0.00000 -0.00057 -0.00057 2.10741 A20 2.09625 0.00006 0.00000 0.00026 0.00026 2.09650 A21 2.06635 -0.00003 0.00000 0.00027 0.00027 2.06662 A22 2.11437 -0.00002 0.00000 -0.00059 -0.00059 2.11378 A23 2.15894 -0.00003 -0.00001 -0.00113 -0.00115 2.15779 A24 2.15215 0.00007 0.00000 -0.00060 -0.00061 2.15154 A25 1.97209 -0.00004 0.00001 0.00175 0.00176 1.97384 A26 2.15917 -0.00014 0.00000 -0.00118 -0.00119 2.15798 A27 2.15599 -0.00016 0.00000 -0.00134 -0.00135 2.15464 A28 1.96803 0.00030 0.00000 0.00250 0.00249 1.97052 A29 2.27606 0.00122 0.00000 0.00552 0.00552 2.28158 A30 2.07757 -0.00087 -0.00002 -0.00896 -0.00898 2.06859 A31 1.76442 -0.00036 0.00000 -0.00488 -0.00489 1.75953 D1 0.38430 -0.00055 0.00000 -0.00145 -0.00146 0.38284 D2 -2.93019 -0.00004 0.00001 0.00140 0.00141 -2.92878 D3 -1.16177 0.00030 -0.00001 -0.00665 -0.00666 -1.16843 D4 -2.90708 -0.00049 0.00000 0.00021 0.00021 -2.90687 D5 0.06161 0.00001 0.00001 0.00307 0.00308 0.06469 D6 1.83003 0.00035 -0.00001 -0.00499 -0.00499 1.82504 D7 -0.02629 -0.00001 0.00000 0.00164 0.00164 -0.02465 D8 2.99712 0.00010 0.00000 0.00095 0.00095 2.99807 D9 -3.02206 -0.00006 -0.00001 0.00008 0.00007 -3.02199 D10 0.00134 0.00004 0.00000 -0.00062 -0.00062 0.00073 D11 -0.33217 0.00070 0.00000 -0.00220 -0.00220 -0.33438 D12 2.81320 -0.00018 -0.00002 -0.00892 -0.00895 2.80425 D13 2.97519 0.00020 -0.00001 -0.00513 -0.00515 2.97004 D14 -0.16262 -0.00068 -0.00003 -0.01186 -0.01189 -0.17451 D15 0.93164 -0.00007 -0.00002 -0.00310 -0.00312 0.92852 D16 3.06378 0.00022 -0.00002 -0.00312 -0.00313 3.06066 D17 -0.05271 -0.00049 0.00001 0.00489 0.00489 -0.04782 D18 3.05702 -0.00061 -0.00001 0.00634 0.00633 3.06335 D19 3.08498 0.00042 0.00003 0.01184 0.01187 3.09684 D20 -0.08848 0.00031 0.00001 0.01329 0.01330 -0.07517 D21 0.88277 0.00169 0.00000 0.00261 0.00261 0.88538 D22 -2.29068 0.00158 -0.00001 0.00406 0.00405 -2.28663 D23 -3.13638 0.00101 -0.00001 0.00820 0.00818 -3.12820 D24 0.00943 0.00088 0.00003 0.00081 0.00083 0.01026 D25 0.00929 0.00005 -0.00003 0.00093 0.00091 0.01020 D26 -3.12808 -0.00007 0.00000 -0.00646 -0.00645 -3.13454 D27 1.99239 -0.00080 0.00000 0.00963 0.00963 2.00203 D28 -1.14498 -0.00092 0.00003 0.00224 0.00228 -1.14271 D29 0.07483 -0.00030 -0.00003 -0.00860 -0.00862 0.06621 D30 -2.19801 0.00025 -0.00004 -0.01233 -0.01239 -2.21040 D31 0.39818 0.00005 -0.00001 -0.00458 -0.00459 0.39359 D32 -3.01079 0.00002 0.00000 -0.00173 -0.00173 -3.01252 D33 -2.71239 0.00016 0.00000 -0.00600 -0.00599 -2.71838 D34 0.16183 0.00013 0.00001 -0.00314 -0.00313 0.15869 D35 0.00646 -0.00014 -0.00005 -0.00393 -0.00397 0.00249 D36 -3.13184 0.00027 0.00007 0.00334 0.00341 -3.12844 D37 3.11472 -0.00027 -0.00006 -0.00245 -0.00251 3.11220 D38 -0.02359 0.00015 0.00005 0.00482 0.00487 -0.01872 D39 -0.37166 0.00016 0.00001 0.00097 0.00099 -0.37067 D40 2.89143 0.00005 0.00000 0.00163 0.00163 2.89306 D41 3.04839 0.00022 0.00000 -0.00203 -0.00203 3.04636 D42 0.02829 0.00010 -0.00001 -0.00138 -0.00138 0.02691 D43 -1.91882 -0.00004 0.00001 0.00626 0.00627 -1.91256 D44 -2.51846 0.00050 0.00001 0.00716 0.00717 -2.51129 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.033070 0.001800 NO RMS Displacement 0.007478 0.001200 NO Predicted change in Energy=-4.176439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909089 -1.198685 0.277472 2 6 0 -1.635688 -1.627650 0.017756 3 6 0 -0.468538 -0.724421 0.171156 4 6 0 -0.769597 0.732901 0.181086 5 6 0 -2.185970 1.100206 -0.026176 6 6 0 -3.189374 0.206111 0.238675 7 1 0 -3.735286 -1.897563 0.376982 8 1 0 -1.419943 -2.682862 -0.157097 9 6 0 0.768781 -1.226378 0.294485 10 6 0 0.160846 1.675782 0.398164 11 1 0 -2.402931 2.163020 -0.145738 12 1 0 -4.229068 0.530408 0.311405 13 16 0 -2.035945 0.317649 -2.290044 14 8 0 -3.204647 0.850057 -2.906050 15 8 0 -1.673405 -1.045899 -1.975702 16 1 0 1.202238 1.457558 0.580920 17 1 0 -0.056513 2.732824 0.417621 18 1 0 1.651863 -0.617022 0.420681 19 1 0 0.983078 -2.285422 0.280349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368580 0.000000 3 C 2.488477 1.483777 0.000000 4 C 2.884049 2.519720 1.488127 0.000000 5 C 2.428992 2.783153 2.513518 1.477830 0.000000 6 C 1.433009 2.413592 2.876351 2.477124 1.369808 7 H 1.086708 2.147139 3.477106 3.969008 3.398461 8 H 2.146902 1.091143 2.201911 3.493530 3.862065 9 C 3.678014 2.453380 1.340944 2.493640 3.774437 10 C 4.207330 3.779538 2.491712 1.342338 2.453344 11 H 3.425837 3.870990 3.489930 2.195412 1.091302 12 H 2.175605 3.386600 3.966844 3.467842 2.147762 13 S 3.107054 3.044722 3.098415 2.807588 2.400000 14 O 3.797303 4.141172 4.408454 3.933650 3.064956 15 O 2.574305 2.076952 2.482750 2.938150 2.944341 16 H 4.904152 4.229596 2.778566 2.138487 3.460667 17 H 4.859382 4.654827 3.490423 2.136383 2.719739 18 H 4.600122 3.462905 2.137733 2.782655 4.228181 19 H 4.041036 2.712851 2.134441 3.491704 4.647505 6 7 8 9 10 6 C 0.000000 7 H 2.177750 0.000000 8 H 3.410819 2.502549 0.000000 9 C 4.209767 4.554549 2.667542 0.000000 10 C 3.661877 5.286690 4.669581 2.966963 0.000000 11 H 2.143772 4.305431 4.944589 4.662786 2.665743 12 H 1.091522 2.478541 4.293691 5.297649 4.537704 13 S 2.781593 3.861081 3.732558 4.114644 3.727851 14 O 3.210015 4.313849 4.819069 5.508461 4.788131 15 O 2.961276 3.242191 2.459921 3.339250 4.050588 16 H 4.579247 5.973070 4.956165 2.733760 1.079591 17 H 4.028786 5.914009 5.614169 4.046178 1.079334 18 H 4.914088 5.537425 3.746667 1.080312 2.735067 19 H 4.859921 4.735265 2.474637 1.080600 4.047355 11 12 13 14 15 11 H 0.000000 12 H 2.491822 0.000000 13 S 2.852738 3.409192 0.000000 14 O 3.160054 3.391700 1.424354 0.000000 15 O 3.765386 3.774521 1.445514 2.608620 0.000000 16 H 3.744723 5.516459 4.475226 5.652313 4.590526 17 H 2.479461 4.719336 4.133118 4.949985 4.756162 18 H 4.948820 5.992820 4.671356 6.066725 4.121165 19 H 5.606714 5.924216 4.743143 6.125472 3.699066 16 17 18 19 16 H 0.000000 17 H 1.799284 0.000000 18 H 2.128784 3.760323 0.000000 19 H 3.761419 5.126635 1.802922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093264 -1.559993 -1.275387 2 6 0 -0.740639 -1.580924 -0.190409 3 6 0 -1.541547 -0.392160 0.192970 4 6 0 -1.078610 0.910397 -0.357989 5 6 0 0.157448 0.865721 -1.166783 6 6 0 0.564163 -0.297917 -1.764196 7 1 0 0.512750 -2.473718 -1.687786 8 1 0 -0.963591 -2.512278 0.332531 9 6 0 -2.614222 -0.521634 0.987159 10 6 0 -1.741521 2.063659 -0.177967 11 1 0 0.576816 1.825833 -1.472160 12 1 0 1.332496 -0.295236 -2.539489 13 16 0 1.407343 0.330570 0.810937 14 8 0 2.760031 0.545565 0.420043 15 8 0 0.701523 -0.888763 1.134285 16 1 0 -2.661505 2.143717 0.381263 17 1 0 -1.414560 3.007828 -0.586137 18 1 0 -3.239544 0.306402 1.287831 19 1 0 -2.942795 -1.468996 1.389953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5072539 0.9289864 0.8637160 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 346.5830319813 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005021 0.000872 -0.001123 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436617862164E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0001 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 -0.000092054 -0.000224064 0.000343873 2 6 -0.000003033 -0.002165578 0.009560273 3 6 -0.000753579 0.000256349 0.000034850 4 6 0.000365257 0.000660091 0.000238092 5 6 -0.000244654 0.001068338 0.005523766 6 6 0.000083148 0.000101143 0.000045813 7 1 0.000018503 0.000113178 -0.000069598 8 1 0.000177919 0.000023875 -0.000243821 9 6 0.000271944 -0.000073779 0.000709591 10 6 -0.000323904 -0.000467218 -0.000671733 11 1 0.000052633 0.000205218 0.000102079 12 1 -0.000089767 -0.000000669 0.000029048 13 16 0.000067656 -0.001362259 -0.005474905 14 8 0.000271107 0.000084871 0.000231189 15 8 -0.000046043 0.001852118 -0.010283651 16 1 0.000009978 -0.000037267 0.000044838 17 1 -0.000049166 0.000014825 0.000059823 18 1 0.000152063 0.000002699 -0.000058030 19 1 0.000131993 -0.000051871 -0.000121497 ------------------------------------------------------------------- Cartesian Forces: Max 0.010283651 RMS 0.002184538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007780644 RMS 0.001091051 Search for a local minimum. Step number 11 out of a maximum of 106 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 5 7 6 8 9 10 11 DE= -5.98D-05 DEPred=-4.18D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 5.6802D-01 1.2763D-01 Trust test= 1.43D+00 RLast= 4.25D-02 DXMaxT set to 3.38D-01 ITU= 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00773 0.00832 0.01039 0.01158 0.01453 Eigenvalues --- 0.01577 0.02135 0.02180 0.02187 0.02269 Eigenvalues --- 0.02546 0.03612 0.04403 0.04496 0.04712 Eigenvalues --- 0.06755 0.11130 0.12089 0.15472 0.15754 Eigenvalues --- 0.15914 0.15992 0.15999 0.16049 0.16118 Eigenvalues --- 0.17761 0.20886 0.21945 0.22995 0.24851 Eigenvalues --- 0.25218 0.34804 0.34883 0.34947 0.35040 Eigenvalues --- 0.36228 0.37194 0.37230 0.37231 0.37288 Eigenvalues --- 0.40355 0.43456 0.44387 0.45594 0.47261 Eigenvalues --- 0.52408 0.72480 0.79722 1.021291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.73248758D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76126 -0.76126 Iteration 1 RMS(Cart)= 0.01457099 RMS(Int)= 0.00009862 Iteration 2 RMS(Cart)= 0.00012963 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002101 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58624 0.00001 -0.00037 0.00002 -0.00036 2.58588 R2 2.70800 -0.00004 -0.00033 -0.00074 -0.00107 2.70693 R3 2.05358 -0.00009 -0.00012 -0.00016 -0.00028 2.05330 R4 2.80393 -0.00039 0.00029 -0.00066 -0.00037 2.80356 R5 2.06196 0.00005 -0.00002 0.00005 0.00002 2.06198 R6 3.92487 0.00778 0.00000 0.00000 0.00000 3.92487 R7 2.81215 -0.00020 -0.00047 -0.00118 -0.00166 2.81050 R8 2.53402 0.00061 0.00177 -0.00041 0.00136 2.53538 R9 4.69172 0.00265 0.00789 0.01646 0.02431 4.71602 R10 2.79269 -0.00030 -0.00038 -0.00037 -0.00074 2.79195 R11 2.53665 -0.00069 -0.00100 0.00175 0.00076 2.53741 R12 2.58856 -0.00001 0.00028 -0.00004 0.00024 2.58880 R13 2.06226 0.00018 0.00011 0.00029 0.00040 2.06266 R14 4.53534 0.00541 0.00000 0.00000 0.00000 4.53534 R15 2.06268 0.00009 0.00032 0.00036 0.00068 2.06336 R16 2.04149 0.00012 0.00022 0.00012 0.00034 2.04183 R17 2.04204 0.00008 0.00022 -0.00001 0.00021 2.04225 R18 2.04013 0.00002 0.00006 0.00014 0.00020 2.04033 R19 2.03965 0.00003 0.00013 0.00019 0.00032 2.03996 R20 2.69164 -0.00029 -0.00209 -0.00025 -0.00234 2.68930 R21 2.73162 0.00049 0.00170 0.00225 0.00396 2.73558 A1 2.07615 -0.00014 -0.00063 -0.00162 -0.00226 2.07390 A2 2.12140 0.00015 0.00014 0.00080 0.00094 2.12234 A3 2.07628 -0.00001 0.00065 0.00075 0.00140 2.07768 A4 2.11938 0.00008 0.00017 -0.00056 -0.00042 2.11897 A5 2.11472 0.00002 0.00087 0.00140 0.00227 2.11699 A6 1.64832 0.00116 0.00013 0.00314 0.00324 1.65157 A7 2.03726 -0.00004 -0.00072 -0.00105 -0.00174 2.03551 A8 1.69175 -0.00012 -0.00540 -0.00926 -0.01464 1.67711 A9 2.02382 0.00026 0.00098 0.00040 0.00133 2.02515 A10 2.10303 -0.00043 -0.00032 0.00009 -0.00019 2.10284 A11 2.15633 0.00017 -0.00066 -0.00049 -0.00120 2.15513 A12 1.60520 -0.00013 0.00206 -0.00219 -0.00016 1.60504 A13 2.07014 -0.00107 0.00430 0.00969 0.01400 2.08414 A14 2.02234 -0.00021 -0.00124 -0.00221 -0.00348 2.01886 A15 2.15164 0.00007 0.00068 0.00115 0.00184 2.15348 A16 2.10880 0.00014 0.00059 0.00114 0.00174 2.11054 A17 2.10913 0.00015 0.00133 0.00157 0.00289 2.11202 A18 2.03528 -0.00014 -0.00035 -0.00122 -0.00156 2.03372 A19 2.10741 -0.00003 -0.00043 -0.00077 -0.00119 2.10622 A20 2.09650 0.00000 0.00020 -0.00106 -0.00088 2.09562 A21 2.06662 -0.00002 0.00020 0.00053 0.00073 2.06735 A22 2.11378 0.00002 -0.00045 -0.00002 -0.00047 2.11331 A23 2.15779 0.00004 -0.00087 -0.00069 -0.00162 2.15618 A24 2.15154 0.00009 -0.00046 -0.00035 -0.00087 2.15067 A25 1.97384 -0.00013 0.00134 0.00110 0.00238 1.97623 A26 2.15798 -0.00002 -0.00090 -0.00063 -0.00155 2.15643 A27 2.15464 -0.00002 -0.00102 -0.00082 -0.00187 2.15278 A28 1.97052 0.00004 0.00190 0.00142 0.00330 1.97382 A29 2.28158 0.00054 0.00420 0.00224 0.00644 2.28802 A30 2.06859 -0.00040 -0.00684 -0.00372 -0.01059 2.05800 A31 1.75953 -0.00004 -0.00372 -0.01036 -0.01408 1.74545 D1 0.38284 -0.00040 -0.00111 0.00533 0.00420 0.38705 D2 -2.92878 -0.00002 0.00108 0.00374 0.00481 -2.92397 D3 -1.16843 0.00058 -0.00507 -0.00498 -0.01006 -1.17850 D4 -2.90687 -0.00044 0.00016 0.00485 0.00501 -2.90187 D5 0.06469 -0.00005 0.00234 0.00327 0.00561 0.07030 D6 1.82504 0.00054 -0.00380 -0.00545 -0.00926 1.81578 D7 -0.02465 0.00005 0.00125 0.00565 0.00690 -0.01775 D8 2.99807 0.00009 0.00073 0.00048 0.00121 2.99928 D9 -3.02199 0.00008 0.00005 0.00610 0.00615 -3.01585 D10 0.00073 0.00011 -0.00047 0.00093 0.00046 0.00118 D11 -0.33438 0.00053 -0.00168 -0.01469 -0.01640 -0.35077 D12 2.80425 -0.00021 -0.00681 -0.01834 -0.02517 2.77908 D13 2.97004 0.00016 -0.00392 -0.01340 -0.01734 2.95270 D14 -0.17451 -0.00058 -0.00905 -0.01705 -0.02611 -0.20062 D15 0.92852 0.00004 -0.00237 0.01731 0.01493 0.94345 D16 3.06066 0.00027 -0.00238 0.01778 0.01542 3.07608 D17 -0.04782 -0.00040 0.00372 0.01260 0.01633 -0.03149 D18 3.06335 -0.00052 0.00482 0.01548 0.02030 3.08365 D19 3.09684 0.00036 0.00903 0.01638 0.02539 3.12223 D20 -0.07517 0.00025 0.01013 0.01925 0.02936 -0.04581 D21 0.88538 0.00178 0.00199 0.00577 0.00774 0.89312 D22 -2.28663 0.00167 0.00308 0.00864 0.01171 -2.27492 D23 -3.12820 0.00085 0.00623 -0.00841 -0.00222 -3.13042 D24 0.01026 0.00097 0.00063 0.01756 0.01815 0.02840 D25 0.01020 0.00005 0.00069 -0.01235 -0.01166 -0.00147 D26 -3.13454 0.00017 -0.00491 0.01362 0.00870 -3.12583 D27 2.00203 -0.00103 0.00733 -0.00666 0.00072 2.00275 D28 -1.14271 -0.00091 0.00173 0.01931 0.02108 -1.12162 D29 0.06621 0.00001 -0.00656 0.00670 0.00019 0.06640 D30 -2.21040 0.00043 -0.00943 0.00400 -0.00547 -2.21587 D31 0.39359 0.00015 -0.00350 -0.00219 -0.00569 0.38790 D32 -3.01252 0.00001 -0.00132 -0.00403 -0.00535 -3.01787 D33 -2.71838 0.00026 -0.00456 -0.00499 -0.00956 -2.72794 D34 0.15869 0.00013 -0.00238 -0.00683 -0.00922 0.14947 D35 0.00249 0.00003 -0.00303 -0.00082 -0.00385 -0.00136 D36 -3.12844 0.00012 0.00259 0.00346 0.00605 -3.12239 D37 3.11220 -0.00010 -0.00191 0.00214 0.00024 3.11244 D38 -0.01872 -0.00001 0.00371 0.00642 0.01014 -0.00859 D39 -0.37067 0.00003 0.00075 -0.00756 -0.00680 -0.37747 D40 2.89306 0.00000 0.00124 -0.00228 -0.00104 2.89202 D41 3.04636 0.00019 -0.00154 -0.00559 -0.00713 3.03923 D42 0.02691 0.00015 -0.00105 -0.00032 -0.00137 0.02554 D43 -1.91256 -0.00018 0.00477 0.00141 0.00621 -1.90635 D44 -2.51129 0.00038 0.00546 0.00984 0.01526 -2.49603 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.053805 0.001800 NO RMS Displacement 0.014576 0.001200 NO Predicted change in Energy=-4.716183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909046 -1.203372 0.274084 2 6 0 -1.635455 -1.627598 0.008579 3 6 0 -0.469926 -0.724257 0.171442 4 6 0 -0.768942 0.732615 0.176566 5 6 0 -2.187079 1.095655 -0.023209 6 6 0 -3.189223 0.201114 0.245536 7 1 0 -3.733928 -1.903931 0.371032 8 1 0 -1.416128 -2.679854 -0.179226 9 6 0 0.765520 -1.226749 0.317188 10 6 0 0.163431 1.677540 0.378425 11 1 0 -2.406163 2.158385 -0.141555 12 1 0 -4.228767 0.525853 0.323653 13 16 0 -2.031251 0.319178 -2.288777 14 8 0 -3.198146 0.876506 -2.882921 15 8 0 -1.679664 -1.052184 -1.986584 16 1 0 1.206002 1.459161 0.554775 17 1 0 -0.057225 2.734049 0.399068 18 1 0 1.646800 -0.615695 0.449154 19 1 0 0.980005 -2.285800 0.298716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368391 0.000000 3 C 2.487849 1.483579 0.000000 4 C 2.887490 2.519855 1.487250 0.000000 5 C 2.427993 2.778743 2.509698 1.477437 0.000000 6 C 1.432444 2.411334 2.873391 2.478913 1.369935 7 H 1.086560 2.147399 3.476374 3.972447 3.397895 8 H 2.148090 1.091154 2.200597 3.491473 3.856576 9 C 3.674893 2.453691 1.341666 2.492681 3.771905 10 C 4.213153 3.781099 2.492511 1.342739 2.454545 11 H 3.424480 3.866549 3.486633 2.194200 1.091512 12 H 2.175854 3.385542 3.964193 3.469117 2.147902 13 S 3.107561 3.037176 3.095024 2.800406 2.400000 14 O 3.791589 4.131986 4.397131 3.909245 3.041091 15 O 2.577762 2.076952 2.495612 2.948583 2.953900 16 H 4.909327 4.230874 2.779028 2.138064 3.461098 17 H 4.863310 4.654810 3.490274 2.135833 2.720096 18 H 4.596928 3.462839 2.137625 2.779938 4.224982 19 H 4.036950 2.712570 2.134693 3.490640 4.644167 6 7 8 9 10 6 C 0.000000 7 H 2.177996 0.000000 8 H 3.409437 2.505401 0.000000 9 C 4.205225 4.550440 2.667870 0.000000 10 C 3.665758 5.293051 4.668283 2.966674 0.000000 11 H 2.143347 4.304430 4.938638 4.661454 2.665408 12 H 1.091884 2.480113 4.294226 5.292878 4.541012 13 S 2.788832 3.862112 3.717899 4.123454 3.711569 14 O 3.200543 4.313479 4.809704 5.511354 4.751656 15 O 2.971849 3.240961 2.446488 3.364040 4.054832 16 H 4.582174 5.978885 4.954369 2.732140 1.079696 17 H 4.030973 5.918596 5.611718 4.046175 1.079503 18 H 4.908743 5.533344 3.746618 1.080490 2.732089 19 H 4.854897 4.729927 2.474906 1.080710 4.047371 11 12 13 14 15 11 H 0.000000 12 H 2.490676 0.000000 13 S 2.851983 3.420027 0.000000 14 O 3.128185 3.386333 1.423118 0.000000 15 O 3.773551 3.784881 1.447607 2.613246 0.000000 16 H 3.744533 5.519167 4.457035 5.617274 4.592650 17 H 2.478138 4.720549 4.117389 4.907881 4.760168 18 H 4.946814 5.986750 4.679564 6.066539 4.145927 19 H 5.604530 5.919233 4.748546 6.130247 3.717290 16 17 18 19 16 H 0.000000 17 H 1.801479 0.000000 18 H 2.123790 3.758589 0.000000 19 H 3.760502 5.126870 1.804578 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090407 -1.577678 -1.256240 2 6 0 -0.741707 -1.579084 -0.169926 3 6 0 -1.542260 -0.383707 0.192284 4 6 0 -1.069517 0.911757 -0.364673 5 6 0 0.163848 0.847863 -1.175567 6 6 0 0.562278 -0.323772 -1.763145 7 1 0 0.506475 -2.498411 -1.655928 8 1 0 -0.964420 -2.499443 0.372249 9 6 0 -2.631002 -0.502930 0.967199 10 6 0 -1.717781 2.073828 -0.184974 11 1 0 0.589766 1.802053 -1.491024 12 1 0 1.328908 -0.332322 -2.540587 13 16 0 1.404057 0.332248 0.813409 14 8 0 2.747492 0.558998 0.402273 15 8 0 0.705646 -0.890047 1.150729 16 1 0 -2.635352 2.164647 0.376773 17 1 0 -1.383305 3.010828 -0.603882 18 1 0 -3.254837 0.331785 1.252752 19 1 0 -2.962840 -1.444363 1.381349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5048396 0.9322445 0.8643635 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 346.6207182802 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004896 0.000844 0.001810 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.432896423251E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0001 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 -0.000106871 -0.000299836 0.000595786 2 6 0.000472997 -0.002788615 0.008943076 3 6 0.000470561 -0.000320127 0.000760625 4 6 0.000242061 0.000907914 -0.000067060 5 6 -0.000182517 0.001773566 0.005742305 6 6 -0.000068949 0.000371641 -0.000462441 7 1 -0.000014532 0.000090305 -0.000111566 8 1 0.000014767 -0.000131624 0.000017365 9 6 -0.000402157 0.000185027 -0.001046457 10 6 -0.000892777 -0.000918049 -0.000021824 11 1 -0.000034797 0.000215903 0.000151644 12 1 0.000083549 -0.000050256 0.000068949 13 16 0.001142540 -0.003051355 -0.004424602 14 8 -0.000532589 0.000086550 -0.000624729 15 8 -0.000627298 0.003942133 -0.010039536 16 1 -0.000018421 0.000175962 -0.000152568 17 1 0.000204663 -0.000046045 -0.000188411 18 1 0.000091140 -0.000185033 0.000406419 19 1 0.000158631 0.000041939 0.000453028 ------------------------------------------------------------------- Cartesian Forces: Max 0.010039536 RMS 0.002208296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007491112 RMS 0.001081018 Search for a local minimum. Step number 12 out of a maximum of 106 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 5 7 6 8 9 10 11 12 DE= -3.72D-05 DEPred=-4.72D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 5.6802D-01 2.7420D-01 Trust test= 7.89D-01 RLast= 9.14D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00558 0.00792 0.01032 0.01212 0.01398 Eigenvalues --- 0.01786 0.02126 0.02170 0.02195 0.02334 Eigenvalues --- 0.02557 0.03609 0.04369 0.04511 0.05252 Eigenvalues --- 0.06584 0.11480 0.12983 0.15429 0.15735 Eigenvalues --- 0.15894 0.15995 0.15999 0.16061 0.16139 Eigenvalues --- 0.17846 0.20839 0.21900 0.22993 0.24866 Eigenvalues --- 0.25205 0.34779 0.34886 0.34949 0.35081 Eigenvalues --- 0.36183 0.37195 0.37229 0.37230 0.37306 Eigenvalues --- 0.40409 0.43436 0.44486 0.45584 0.47417 Eigenvalues --- 0.54085 0.72478 0.80696 1.047651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.43686659D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65834 0.85682 -0.51516 Iteration 1 RMS(Cart)= 0.00737439 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58588 0.00024 -0.00013 0.00049 0.00036 2.58624 R2 2.70693 0.00047 0.00014 0.00015 0.00029 2.70722 R3 2.05330 -0.00006 0.00002 -0.00014 -0.00013 2.05318 R4 2.80356 -0.00035 0.00033 -0.00026 0.00006 2.80362 R5 2.06198 0.00013 -0.00002 0.00021 0.00019 2.06217 R6 3.92487 0.00749 0.00000 0.00000 0.00000 3.92487 R7 2.81050 0.00022 0.00025 0.00001 0.00026 2.81076 R8 2.53538 -0.00018 0.00073 -0.00143 -0.00069 2.53469 R9 4.71602 0.00252 -0.00296 0.01107 0.00810 4.72413 R10 2.79195 -0.00029 0.00000 -0.00021 -0.00021 2.79174 R11 2.53741 -0.00110 -0.00093 0.00031 -0.00062 2.53679 R12 2.58880 0.00006 0.00011 -0.00015 -0.00004 2.58876 R13 2.06266 0.00020 -0.00006 0.00040 0.00034 2.06300 R14 4.53534 0.00559 0.00000 0.00000 0.00000 4.53534 R15 2.06336 -0.00009 -0.00001 -0.00001 -0.00002 2.06334 R16 2.04183 0.00002 0.00003 0.00007 0.00010 2.04193 R17 2.04225 -0.00002 0.00008 -0.00006 0.00002 2.04227 R18 2.04033 -0.00008 -0.00003 0.00004 0.00001 2.04034 R19 2.03996 -0.00009 -0.00002 0.00004 0.00002 2.03998 R20 2.68930 0.00073 -0.00062 0.00085 0.00024 2.68954 R21 2.73558 -0.00120 -0.00020 0.00037 0.00017 2.73575 A1 2.07390 -0.00012 0.00035 -0.00064 -0.00030 2.07360 A2 2.12234 0.00014 -0.00023 0.00047 0.00024 2.12258 A3 2.07768 -0.00003 -0.00004 -0.00012 -0.00016 2.07752 A4 2.11897 -0.00004 0.00026 -0.00139 -0.00113 2.11783 A5 2.11699 0.00008 -0.00019 0.00104 0.00085 2.11784 A6 1.65157 0.00075 -0.00102 0.00178 0.00076 1.65233 A7 2.03551 0.00001 0.00011 0.00001 0.00012 2.03563 A8 1.67711 0.00027 0.00135 -0.00465 -0.00331 1.67380 A9 2.02515 0.00022 0.00021 0.00011 0.00031 2.02546 A10 2.10284 -0.00062 -0.00015 -0.00010 -0.00024 2.10260 A11 2.15513 0.00039 -0.00004 -0.00002 -0.00009 2.15504 A12 1.60504 -0.00043 0.00145 -0.00297 -0.00152 1.60352 A13 2.08414 -0.00085 -0.00187 0.00686 0.00498 2.08911 A14 2.01886 0.00009 0.00035 -0.00044 -0.00009 2.01877 A15 2.15348 -0.00008 -0.00017 0.00013 -0.00004 2.15344 A16 2.11054 -0.00001 -0.00020 0.00034 0.00015 2.11069 A17 2.11202 -0.00015 -0.00009 0.00041 0.00032 2.11234 A18 2.03372 0.00010 0.00030 -0.00047 -0.00018 2.03354 A19 2.10622 0.00004 0.00012 -0.00010 0.00001 2.10623 A20 2.09562 0.00017 0.00043 -0.00012 0.00032 2.09594 A21 2.06735 -0.00009 -0.00011 0.00002 -0.00009 2.06726 A22 2.11331 -0.00006 -0.00015 0.00006 -0.00009 2.11323 A23 2.15618 0.00015 -0.00004 0.00040 0.00033 2.15651 A24 2.15067 0.00016 -0.00002 0.00051 0.00047 2.15114 A25 1.97623 -0.00030 0.00009 -0.00076 -0.00070 1.97553 A26 2.15643 0.00011 -0.00008 0.00037 0.00028 2.15671 A27 2.15278 0.00011 -0.00006 0.00028 0.00022 2.15299 A28 1.97382 -0.00021 0.00016 -0.00059 -0.00044 1.97338 A29 2.28802 -0.00050 0.00064 -0.00215 -0.00150 2.28652 A30 2.05800 0.00019 -0.00101 -0.00211 -0.00309 2.05491 A31 1.74545 0.00057 0.00229 -0.00320 -0.00091 1.74454 D1 0.38705 -0.00040 -0.00219 0.00533 0.00315 0.39019 D2 -2.92397 0.00000 -0.00091 0.00291 0.00199 -2.92198 D3 -1.17850 0.00081 0.00001 -0.00129 -0.00129 -1.17979 D4 -2.90187 -0.00052 -0.00160 0.00305 0.00145 -2.90041 D5 0.07030 -0.00011 -0.00033 0.00063 0.00030 0.07060 D6 1.81578 0.00070 0.00059 -0.00357 -0.00298 1.81279 D7 -0.01775 -0.00002 -0.00151 0.00134 -0.00017 -0.01792 D8 2.99928 0.00012 0.00008 0.00100 0.00108 3.00036 D9 -3.01585 0.00008 -0.00206 0.00351 0.00144 -3.01440 D10 0.00118 0.00021 -0.00047 0.00317 0.00270 0.00388 D11 -0.35077 0.00058 0.00447 -0.01149 -0.00703 -0.35780 D12 2.77908 -0.00006 0.00399 -0.01248 -0.00850 2.77059 D13 2.95270 0.00019 0.00327 -0.00928 -0.00601 2.94670 D14 -0.20062 -0.00045 0.00280 -0.01027 -0.00747 -0.20810 D15 0.94345 -0.00037 -0.00671 0.00373 -0.00298 0.94047 D16 3.07608 -0.00011 -0.00688 0.00435 -0.00252 3.07356 D17 -0.03149 -0.00043 -0.00306 0.01057 0.00751 -0.02397 D18 3.08365 -0.00051 -0.00368 0.01187 0.00819 3.09185 D19 3.12223 0.00024 -0.00256 0.01159 0.00903 3.13126 D20 -0.04581 0.00015 -0.00318 0.01289 0.00971 -0.03611 D21 0.89312 0.00152 -0.00130 0.00511 0.00381 0.89694 D22 -2.27492 0.00143 -0.00192 0.00641 0.00449 -2.27043 D23 -3.13042 0.00106 0.00497 0.00707 0.01203 -3.11839 D24 0.02840 0.00059 -0.00577 -0.00412 -0.00991 0.01849 D25 -0.00147 0.00037 0.00445 0.00600 0.01045 0.00898 D26 -3.12583 -0.00010 -0.00630 -0.00518 -0.01148 -3.13732 D27 2.00275 -0.00076 0.00472 0.00826 0.01300 2.01574 D28 -1.12162 -0.00123 -0.00603 -0.00292 -0.00894 -1.13056 D29 0.06640 -0.00005 -0.00450 -0.00134 -0.00583 0.06057 D30 -2.21587 0.00024 -0.00451 -0.00266 -0.00719 -2.22306 D31 0.38790 0.00005 -0.00042 -0.00446 -0.00488 0.38302 D32 -3.01787 -0.00001 0.00094 -0.00519 -0.00425 -3.02212 D33 -2.72794 0.00013 0.00018 -0.00572 -0.00554 -2.73348 D34 0.14947 0.00007 0.00154 -0.00645 -0.00491 0.14457 D35 -0.00136 0.00018 -0.00073 0.00136 0.00063 -0.00074 D36 -3.12239 -0.00014 -0.00031 -0.00320 -0.00351 -3.12590 D37 3.11244 0.00009 -0.00137 0.00271 0.00133 3.11377 D38 -0.00859 -0.00023 -0.00095 -0.00185 -0.00280 -0.01139 D39 -0.37747 0.00020 0.00283 -0.00188 0.00096 -0.37651 D40 2.89202 0.00006 0.00120 -0.00152 -0.00033 2.89170 D41 3.03923 0.00026 0.00139 -0.00107 0.00033 3.03955 D42 0.02554 0.00012 -0.00024 -0.00072 -0.00096 0.02458 D43 -1.90635 -0.00052 0.00111 -0.00360 -0.00248 -1.90882 D44 -2.49603 -0.00016 -0.00152 -0.00038 -0.00192 -2.49795 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.037663 0.001800 NO RMS Displacement 0.007373 0.001200 NO Predicted change in Energy=-2.171124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907462 -1.204727 0.270878 2 6 0 -1.633947 -1.627704 0.002052 3 6 0 -0.469106 -0.724400 0.170243 4 6 0 -0.767785 0.732684 0.175166 5 6 0 -2.186412 1.095742 -0.020209 6 6 0 -3.187822 0.199970 0.247066 7 1 0 -3.732336 -1.905524 0.365399 8 1 0 -1.413901 -2.678901 -0.191336 9 6 0 0.765086 -1.227127 0.322294 10 6 0 0.165411 1.677309 0.372375 11 1 0 -2.406054 2.158972 -0.134605 12 1 0 -4.227200 0.524318 0.328797 13 16 0 -2.037622 0.322648 -2.287407 14 8 0 -3.206998 0.876583 -2.880143 15 8 0 -1.680904 -1.048983 -1.992092 16 1 0 1.208776 1.459125 0.544257 17 1 0 -0.054150 2.734112 0.389811 18 1 0 1.644698 -0.616954 0.469084 19 1 0 0.978540 -2.286529 0.314311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368582 0.000000 3 C 2.487251 1.483611 0.000000 4 C 2.888068 2.520245 1.487389 0.000000 5 C 2.428332 2.779005 2.509647 1.477324 0.000000 6 C 1.432599 2.411421 2.872591 2.479019 1.369915 7 H 1.086493 2.147659 3.475889 3.973020 3.397965 8 H 2.148850 1.091254 2.200784 3.491518 3.856680 9 C 3.672976 2.453238 1.341299 2.492428 3.771520 10 C 4.214140 3.781262 2.492324 1.342409 2.454265 11 H 3.424952 3.867007 3.486909 2.194125 1.091691 12 H 2.175927 3.385693 3.963294 3.469088 2.147823 13 S 3.103919 3.034542 3.097837 2.800871 2.400000 14 O 3.788206 4.129527 4.400461 3.912210 3.044479 15 O 2.578708 2.076953 2.499900 2.950446 2.956976 16 H 4.910627 4.231262 2.779021 2.137928 3.460921 17 H 4.865180 4.655271 3.490230 2.135664 2.720094 18 H 4.594227 3.462550 2.137527 2.779925 4.224943 19 H 4.034004 2.712313 2.134638 3.490653 4.644198 6 7 8 9 10 6 C 0.000000 7 H 2.177981 0.000000 8 H 3.409822 2.506633 0.000000 9 C 4.203302 4.548503 2.668229 0.000000 10 C 3.666389 5.294258 4.667822 2.966119 0.000000 11 H 2.143484 4.304550 4.938887 4.661604 2.664857 12 H 1.091873 2.479992 4.294858 5.290607 4.541621 13 S 2.785959 3.856706 3.713736 4.131284 3.709838 14 O 3.199627 4.306930 4.804826 5.518936 4.753229 15 O 2.973973 3.240339 2.443490 3.372089 4.053671 16 H 4.582998 5.980589 4.954068 2.731680 1.079703 17 H 4.032636 5.920799 5.611360 4.045629 1.079511 18 H 4.906110 5.530249 3.747373 1.080544 2.731535 19 H 4.852398 4.726534 2.476571 1.080722 4.046796 11 12 13 14 15 11 H 0.000000 12 H 2.490663 0.000000 13 S 2.853487 3.417520 0.000000 14 O 3.134328 3.385587 1.423244 0.000000 15 O 3.777179 3.787535 1.447699 2.612548 0.000000 16 H 3.744014 5.519975 4.455222 5.618268 4.590634 17 H 2.477347 4.722420 4.113005 4.907491 4.757268 18 H 4.947606 5.983425 4.694739 6.081689 4.159767 19 H 5.605309 5.916147 4.761719 6.142357 3.731441 16 17 18 19 16 H 0.000000 17 H 1.801229 0.000000 18 H 2.122683 3.757927 0.000000 19 H 3.759762 5.126303 1.804218 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091396 -1.576698 -1.254004 2 6 0 -0.739654 -1.578303 -0.166636 3 6 0 -1.543771 -0.384157 0.191849 4 6 0 -1.070490 0.912457 -0.362339 5 6 0 0.161392 0.849350 -1.175340 6 6 0 0.560880 -0.322250 -1.762221 7 1 0 0.509596 -2.496865 -1.652589 8 1 0 -0.959663 -2.497804 0.378293 9 6 0 -2.636767 -0.505652 0.959757 10 6 0 -1.716675 2.074538 -0.177746 11 1 0 0.585543 1.804030 -1.492312 12 1 0 1.325944 -0.330227 -2.541196 13 16 0 1.405907 0.332225 0.810551 14 8 0 2.750145 0.555590 0.399753 15 8 0 0.707872 -0.888801 1.153586 16 1 0 -2.632584 2.165248 0.386736 17 1 0 -1.380375 3.013014 -0.591881 18 1 0 -3.269712 0.326131 1.233790 19 1 0 -2.975265 -1.449150 1.363725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5073568 0.9315851 0.8630881 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 346.5916183981 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000407 -0.000053 -0.000006 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430743285062E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0001 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 0.000048647 -0.000242869 0.000380422 2 6 0.000329136 -0.002765359 0.008913044 3 6 0.000125059 -0.000142950 0.000435019 4 6 0.000009355 0.000531979 -0.000221328 5 6 -0.000285720 0.001773445 0.005678234 6 6 -0.000070433 0.000252787 -0.000252829 7 1 -0.000009260 0.000067212 -0.000080454 8 1 -0.000034461 -0.000077699 0.000085909 9 6 -0.000153251 -0.000042306 0.000496491 10 6 -0.000556227 -0.000591563 -0.000209168 11 1 -0.000031211 0.000123638 0.000131197 12 1 0.000069349 -0.000060976 0.000032150 13 16 0.001198210 -0.003024107 -0.004743936 14 8 -0.000489850 0.000115827 -0.000508770 15 8 -0.000657848 0.004062541 -0.009735901 16 1 -0.000014354 0.000153932 -0.000092304 17 1 0.000168221 -0.000039214 -0.000052455 18 1 0.000149104 -0.000140369 -0.000139121 19 1 0.000205533 0.000046052 -0.000116201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009735901 RMS 0.002176887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007509105 RMS 0.001073226 Search for a local minimum. Step number 13 out of a maximum of 106 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 5 7 6 8 9 10 11 12 13 DE= -2.15D-05 DEPred=-2.17D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 5.6802D-01 1.2265D-01 Trust test= 9.92D-01 RLast= 4.09D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00418 0.00792 0.01017 0.01259 0.01499 Eigenvalues --- 0.01996 0.02144 0.02177 0.02207 0.02286 Eigenvalues --- 0.03224 0.03603 0.04319 0.04489 0.04872 Eigenvalues --- 0.06927 0.11662 0.12862 0.15421 0.15686 Eigenvalues --- 0.15892 0.15969 0.16000 0.16014 0.16127 Eigenvalues --- 0.18532 0.20835 0.21956 0.23090 0.24845 Eigenvalues --- 0.25104 0.34714 0.34886 0.34950 0.35071 Eigenvalues --- 0.36213 0.37196 0.37228 0.37230 0.37326 Eigenvalues --- 0.40386 0.43435 0.44401 0.45585 0.47339 Eigenvalues --- 0.54352 0.71776 0.79062 1.050351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.03855114D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32423 -0.22636 -0.08611 -0.01176 Iteration 1 RMS(Cart)= 0.01153041 RMS(Int)= 0.00003587 Iteration 2 RMS(Cart)= 0.00005421 RMS(Int)= 0.00001229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001229 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58624 0.00002 0.00008 0.00008 0.00016 2.58640 R2 2.70722 0.00028 -0.00001 0.00046 0.00046 2.70768 R3 2.05318 -0.00004 -0.00007 -0.00024 -0.00031 2.05286 R4 2.80362 -0.00033 -0.00001 0.00021 0.00019 2.80381 R5 2.06217 0.00005 0.00006 0.00020 0.00026 2.06243 R6 3.92487 0.00751 0.00000 0.00000 0.00000 3.92487 R7 2.81076 0.00015 -0.00008 0.00047 0.00038 2.81114 R8 2.53469 0.00026 -0.00006 0.00013 0.00007 2.53476 R9 4.72413 0.00239 0.00513 0.00931 0.01442 4.73854 R10 2.79174 -0.00016 -0.00015 -0.00029 -0.00044 2.79130 R11 2.53679 -0.00067 -0.00014 -0.00175 -0.00189 2.53489 R12 2.58876 0.00005 0.00002 0.00001 0.00003 2.58879 R13 2.06300 0.00011 0.00015 0.00052 0.00067 2.06367 R14 4.53534 0.00557 0.00000 0.00000 0.00000 4.53534 R15 2.06334 -0.00008 0.00007 -0.00012 -0.00005 2.06329 R16 2.04193 0.00002 0.00007 0.00020 0.00027 2.04220 R17 2.04227 0.00000 0.00003 0.00009 0.00012 2.04239 R18 2.04034 -0.00006 0.00002 -0.00004 -0.00001 2.04033 R19 2.03998 -0.00007 0.00004 -0.00004 -0.00001 2.03997 R20 2.68954 0.00066 -0.00018 0.00038 0.00019 2.68973 R21 2.73575 -0.00115 0.00047 -0.00038 0.00009 2.73585 A1 2.07360 -0.00006 -0.00033 -0.00030 -0.00063 2.07297 A2 2.12258 0.00010 0.00017 0.00037 0.00054 2.12313 A3 2.07752 -0.00005 0.00009 -0.00037 -0.00027 2.07725 A4 2.11783 0.00005 -0.00041 -0.00144 -0.00188 2.11595 A5 2.11784 -0.00003 0.00051 0.00078 0.00130 2.11914 A6 1.65233 0.00077 0.00057 0.00097 0.00153 1.65386 A7 2.03563 0.00003 -0.00014 0.00033 0.00021 2.03584 A8 1.67380 0.00033 -0.00259 -0.00296 -0.00554 1.66826 A9 2.02546 0.00016 0.00025 0.00026 0.00045 2.02591 A10 2.10260 -0.00066 -0.00010 -0.00030 -0.00036 2.10225 A11 2.15504 0.00050 -0.00016 0.00005 -0.00010 2.15494 A12 1.60352 -0.00052 -0.00048 -0.00390 -0.00439 1.59913 A13 2.08911 -0.00088 0.00305 0.00595 0.00901 2.09812 A14 2.01877 0.00003 -0.00039 0.00013 -0.00030 2.01846 A15 2.15344 -0.00005 0.00018 -0.00035 -0.00016 2.15328 A16 2.11069 0.00001 0.00023 0.00026 0.00050 2.11119 A17 2.11234 -0.00011 0.00041 0.00074 0.00113 2.11347 A18 2.03354 0.00009 -0.00022 -0.00027 -0.00048 2.03306 A19 2.10623 0.00001 -0.00012 0.00003 -0.00008 2.10615 A20 2.09594 0.00011 0.00002 0.00053 0.00054 2.09648 A21 2.06726 -0.00008 0.00004 -0.00038 -0.00033 2.06693 A22 2.11323 -0.00003 -0.00008 0.00006 -0.00002 2.11321 A23 2.15651 0.00013 -0.00006 0.00078 0.00070 2.15721 A24 2.15114 0.00013 0.00006 0.00096 0.00101 2.15215 A25 1.97553 -0.00026 0.00003 -0.00171 -0.00170 1.97383 A26 2.15671 0.00009 -0.00007 0.00062 0.00054 2.15724 A27 2.15299 0.00010 -0.00013 0.00062 0.00049 2.15348 A28 1.97338 -0.00019 0.00021 -0.00118 -0.00098 1.97241 A29 2.28652 -0.00035 0.00021 -0.00221 -0.00200 2.28451 A30 2.05491 0.00034 -0.00214 -0.00311 -0.00526 2.04965 A31 1.74454 0.00064 -0.00173 -0.00021 -0.00194 1.74259 D1 0.39019 -0.00041 0.00141 0.00393 0.00533 0.39553 D2 -2.92198 -0.00001 0.00113 0.00157 0.00269 -2.91929 D3 -1.17979 0.00086 -0.00148 -0.00118 -0.00267 -1.18246 D4 -2.90041 -0.00050 0.00096 0.00155 0.00250 -2.89791 D5 0.07060 -0.00010 0.00068 -0.00082 -0.00014 0.07046 D6 1.81279 0.00077 -0.00193 -0.00357 -0.00550 1.80729 D7 -0.01792 0.00005 0.00064 0.00010 0.00074 -0.01718 D8 3.00036 0.00011 0.00048 0.00197 0.00246 3.00282 D9 -3.01440 0.00013 0.00107 0.00235 0.00342 -3.01098 D10 0.00388 0.00019 0.00091 0.00423 0.00514 0.00902 D11 -0.35780 0.00055 -0.00391 -0.01110 -0.01502 -0.37283 D12 2.77059 -0.00004 -0.00532 -0.01017 -0.01549 2.75510 D13 2.94670 0.00018 -0.00370 -0.00890 -0.01262 2.93408 D14 -0.20810 -0.00041 -0.00512 -0.00797 -0.01309 -0.22118 D15 0.94047 -0.00022 0.00046 -0.00457 -0.00411 0.93636 D16 3.07356 -0.00006 0.00066 -0.00408 -0.00342 3.07014 D17 -0.02397 -0.00039 0.00409 0.01348 0.01758 -0.00640 D18 3.09185 -0.00050 0.00472 0.01485 0.01958 3.11142 D19 3.13126 0.00023 0.00555 0.01252 0.01806 -3.13386 D20 -0.03611 0.00012 0.00618 0.01389 0.02006 -0.01604 D21 0.89694 0.00157 0.00202 0.00799 0.01000 0.90694 D22 -2.27043 0.00146 0.00265 0.00936 0.01200 -2.25843 D23 -3.11839 0.00074 0.00378 -0.00379 -0.00003 -3.11842 D24 0.01849 0.00091 -0.00143 0.00480 0.00336 0.02185 D25 0.00898 0.00010 0.00226 -0.00278 -0.00053 0.00846 D26 -3.13732 0.00027 -0.00295 0.00581 0.00286 -3.13446 D27 2.01574 -0.00110 0.00440 -0.00274 0.00168 2.01742 D28 -1.13056 -0.00093 -0.00081 0.00585 0.00507 -1.12549 D29 0.06057 0.00012 -0.00197 -0.00872 -0.01070 0.04987 D30 -2.22306 0.00036 -0.00301 -0.00893 -0.01196 -2.23502 D31 0.38302 0.00004 -0.00219 -0.01015 -0.01235 0.37067 D32 -3.02212 -0.00002 -0.00192 -0.00807 -0.00999 -3.03211 D33 -2.73348 0.00015 -0.00280 -0.01148 -0.01429 -2.74777 D34 0.14457 0.00009 -0.00253 -0.00940 -0.01193 0.13263 D35 -0.00074 0.00014 -0.00022 0.00219 0.00196 0.00123 D36 -3.12590 -0.00001 -0.00051 -0.00174 -0.00225 -3.12814 D37 3.11377 0.00002 0.00043 0.00363 0.00406 3.11783 D38 -0.01139 -0.00013 0.00014 -0.00030 -0.00015 -0.01154 D39 -0.37651 0.00015 -0.00034 0.00299 0.00265 -0.37386 D40 2.89170 0.00009 -0.00019 0.00109 0.00091 2.89261 D41 3.03955 0.00020 -0.00062 0.00086 0.00025 3.03980 D42 0.02458 0.00014 -0.00046 -0.00103 -0.00150 0.02308 D43 -1.90882 -0.00042 -0.00012 -0.00531 -0.00543 -1.91425 D44 -2.49795 -0.00008 0.00096 -0.00507 -0.00412 -2.50206 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.049773 0.001800 NO RMS Displacement 0.011531 0.001200 NO Predicted change in Energy=-1.602777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906206 -1.207508 0.265535 2 6 0 -1.632462 -1.627870 -0.006710 3 6 0 -0.469177 -0.724702 0.173438 4 6 0 -0.766904 0.732788 0.174420 5 6 0 -2.186424 1.095525 -0.013158 6 6 0 -3.186864 0.197494 0.250217 7 1 0 -3.731183 -1.908734 0.353878 8 1 0 -1.410720 -2.677127 -0.209261 9 6 0 0.762968 -1.228117 0.339487 10 6 0 0.167987 1.676789 0.359384 11 1 0 -2.407071 2.159619 -0.120779 12 1 0 -4.226111 0.520890 0.336882 13 16 0 -2.044055 0.329076 -2.283023 14 8 0 -3.215207 0.878800 -2.876421 15 8 0 -1.680161 -1.043124 -1.999078 16 1 0 1.212991 1.459123 0.521657 17 1 0 -0.049762 2.734030 0.372096 18 1 0 1.641865 -0.618932 0.495423 19 1 0 0.977308 -2.287407 0.331956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368665 0.000000 3 C 2.486100 1.483710 0.000000 4 C 2.889578 2.520853 1.487589 0.000000 5 C 2.428934 2.779172 2.509379 1.477091 0.000000 6 C 1.432842 2.411251 2.870917 2.479615 1.369930 7 H 1.086329 2.147916 3.474936 3.974518 3.398025 8 H 2.149811 1.091392 2.201119 3.491307 3.856563 9 C 3.669977 2.453108 1.341335 2.492570 3.771284 10 C 4.216472 3.781059 2.491528 1.341407 2.453550 11 H 3.425773 3.867571 3.487307 2.193887 1.092046 12 H 2.175914 3.385593 3.961410 3.469496 2.147803 13 S 3.098313 3.029957 3.102401 2.798772 2.400000 14 O 3.784184 4.125980 4.406080 3.914478 3.050187 15 O 2.580442 2.076953 2.507529 2.951608 2.962094 16 H 4.913685 4.231465 2.778495 2.137316 3.460383 17 H 4.868917 4.655599 3.489728 2.135027 2.720008 18 H 4.591755 3.462847 2.138073 2.780712 4.225377 19 H 4.031410 2.713039 2.135297 3.491228 4.644624 6 7 8 9 10 6 C 0.000000 7 H 2.177894 0.000000 8 H 3.410169 2.508407 0.000000 9 C 4.200180 4.545421 2.669396 0.000000 10 C 3.668141 5.297125 4.666075 2.965278 0.000000 11 H 2.143747 4.304656 4.939095 4.662376 2.663571 12 H 1.091847 2.479579 4.295580 5.286771 4.543645 13 S 2.782199 3.848043 3.706596 4.145092 3.700240 14 O 3.200132 4.297837 4.797346 5.532363 4.749023 15 O 2.978022 3.239194 2.438444 3.387033 4.046716 16 H 4.585206 5.984603 4.952440 2.730744 1.079696 17 H 4.036122 5.925239 5.609884 4.044775 1.079507 18 H 4.903397 5.527501 3.748469 1.080685 2.731511 19 H 4.849922 4.723745 2.479410 1.080784 4.046060 11 12 13 14 15 11 H 0.000000 12 H 2.490741 0.000000 13 S 2.856216 3.414976 0.000000 14 O 3.144383 3.387527 1.423346 0.000000 15 O 3.783381 3.792718 1.447748 2.611491 0.000000 16 H 3.742762 5.522522 4.444276 5.611830 4.581012 17 H 2.475840 4.726640 4.100082 4.900488 4.748427 18 H 4.949135 5.979755 4.712164 6.099482 4.175922 19 H 5.606696 5.912878 4.776267 6.155951 3.747546 16 17 18 19 16 H 0.000000 17 H 1.800639 0.000000 18 H 2.122012 3.757548 0.000000 19 H 3.758726 5.125555 1.803377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091857 -1.583347 -1.241825 2 6 0 -0.738256 -1.577383 -0.153652 3 6 0 -1.547638 -0.382327 0.190063 4 6 0 -1.069411 0.912756 -0.363995 5 6 0 0.159042 0.843903 -1.181283 6 6 0 0.558884 -0.331721 -1.759853 7 1 0 0.513162 -2.505394 -1.632262 8 1 0 -0.955487 -2.491758 0.401205 9 6 0 -2.649778 -0.501988 0.945144 10 6 0 -1.707244 2.077350 -0.173568 11 1 0 0.581699 1.796879 -1.506493 12 1 0 1.321578 -0.344632 -2.541045 13 16 0 1.407403 0.335434 0.804430 14 8 0 2.753599 0.550803 0.395424 15 8 0 0.708924 -0.880850 1.163254 16 1 0 -2.618635 2.173066 0.397350 17 1 0 -1.366916 3.015311 -0.585565 18 1 0 -3.287391 0.329824 1.208619 19 1 0 -2.991374 -1.443329 1.351697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5107036 0.9311856 0.8614922 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 346.5613031604 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002010 0.000174 0.000694 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.428693910544E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0001 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 0.000130021 -0.000059302 0.000041449 2 6 0.000345896 -0.002855681 0.009106024 3 6 0.000289526 -0.000231664 0.000166116 4 6 -0.000749160 -0.000551534 -0.000281641 5 6 -0.000596990 0.001775097 0.005571930 6 6 -0.000025669 0.000156095 0.000048845 7 1 -0.000032259 0.000005463 -0.000030763 8 1 -0.000091270 -0.000008646 0.000188077 9 6 -0.000087547 -0.000024048 0.000209989 10 6 0.000375066 0.000359685 -0.000256377 11 1 -0.000034046 -0.000050621 0.000116408 12 1 0.000054070 -0.000053106 -0.000012680 13 16 0.001292881 -0.002930196 -0.005314758 14 8 -0.000468045 0.000176516 -0.000332636 15 8 -0.000659118 0.004195627 -0.009217445 16 1 0.000029998 0.000117460 0.000020810 17 1 0.000129268 0.000017329 0.000044187 18 1 0.000028782 -0.000091593 -0.000044824 19 1 0.000068594 0.000053119 -0.000022709 ------------------------------------------------------------------- Cartesian Forces: Max 0.009217445 RMS 0.002173533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007566002 RMS 0.001079749 Search for a local minimum. Step number 14 out of a maximum of 106 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 5 7 6 8 9 10 11 12 13 14 DE= -2.05D-05 DEPred=-1.60D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 5.6802D-01 1.8965D-01 Trust test= 1.28D+00 RLast= 6.32D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00791 0.01002 0.01206 0.01752 Eigenvalues --- 0.01992 0.02149 0.02190 0.02239 0.02331 Eigenvalues --- 0.03229 0.03646 0.04301 0.04543 0.04692 Eigenvalues --- 0.07531 0.11965 0.12517 0.15459 0.15646 Eigenvalues --- 0.15860 0.15944 0.16002 0.16006 0.16124 Eigenvalues --- 0.19165 0.20894 0.22069 0.23481 0.24899 Eigenvalues --- 0.25934 0.34849 0.34948 0.34973 0.35060 Eigenvalues --- 0.36260 0.37197 0.37230 0.37230 0.37361 Eigenvalues --- 0.40401 0.43442 0.44922 0.45664 0.47574 Eigenvalues --- 0.53531 0.72822 0.86706 1.062251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.83975569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35576 0.23901 -0.32212 -0.77825 0.50560 Iteration 1 RMS(Cart)= 0.01502395 RMS(Int)= 0.00005626 Iteration 2 RMS(Cart)= 0.00009006 RMS(Int)= 0.00002531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002531 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58640 -0.00011 0.00042 -0.00073 -0.00030 2.58610 R2 2.70768 0.00003 0.00027 0.00003 0.00032 2.70800 R3 2.05286 0.00002 -0.00018 -0.00011 -0.00029 2.05257 R4 2.80381 -0.00038 -0.00019 0.00033 0.00012 2.80393 R5 2.06243 -0.00005 0.00023 -0.00012 0.00011 2.06254 R6 3.92487 0.00757 0.00000 0.00000 0.00000 3.92487 R7 2.81114 0.00005 0.00015 0.00011 0.00023 2.81137 R8 2.53476 0.00005 -0.00119 0.00087 -0.00032 2.53443 R9 4.73854 0.00218 0.01133 -0.00126 0.01004 4.74858 R10 2.79130 0.00013 -0.00023 0.00008 -0.00016 2.79114 R11 2.53489 0.00069 -0.00018 -0.00010 -0.00028 2.53461 R12 2.58879 -0.00006 -0.00014 -0.00012 -0.00024 2.58856 R13 2.06367 -0.00005 0.00048 0.00009 0.00057 2.06424 R14 4.53534 0.00560 0.00000 0.00000 0.00000 4.53534 R15 2.06329 -0.00007 -0.00006 -0.00010 -0.00016 2.06313 R16 2.04220 -0.00003 0.00010 0.00006 0.00017 2.04237 R17 2.04239 -0.00004 -0.00003 0.00006 0.00002 2.04241 R18 2.04033 0.00001 0.00002 0.00000 0.00002 2.04035 R19 2.03997 -0.00001 0.00001 -0.00001 0.00000 2.03998 R20 2.68973 0.00059 0.00096 -0.00033 0.00063 2.69036 R21 2.73585 -0.00097 0.00008 -0.00064 -0.00056 2.73529 A1 2.07297 0.00001 -0.00060 -0.00011 -0.00074 2.07223 A2 2.12313 0.00004 0.00050 0.00024 0.00075 2.12388 A3 2.07725 -0.00006 -0.00024 -0.00010 -0.00033 2.07692 A4 2.11595 0.00015 -0.00157 0.00044 -0.00120 2.11475 A5 2.11914 -0.00016 0.00101 -0.00049 0.00055 2.11969 A6 1.65386 0.00076 0.00179 0.00007 0.00188 1.65574 A7 2.03584 0.00007 0.00014 -0.00004 0.00014 2.03598 A8 1.66826 0.00044 -0.00435 0.00109 -0.00325 1.66500 A9 2.02591 0.00010 0.00006 -0.00023 -0.00028 2.02563 A10 2.10225 -0.00077 -0.00011 -0.00031 -0.00035 2.10190 A11 2.15494 0.00066 0.00002 0.00055 0.00065 2.15559 A12 1.59913 -0.00063 -0.00388 -0.00373 -0.00761 1.59152 A13 2.09812 -0.00088 0.00712 0.00228 0.00942 2.10754 A14 2.01846 -0.00007 -0.00029 -0.00007 -0.00046 2.01800 A15 2.15328 0.00002 -0.00003 -0.00032 -0.00031 2.15298 A16 2.11119 0.00005 0.00035 0.00046 0.00086 2.11205 A17 2.11347 -0.00005 0.00049 0.00137 0.00182 2.11529 A18 2.03306 0.00010 -0.00047 -0.00034 -0.00078 2.03228 A19 2.10615 -0.00007 -0.00006 -0.00053 -0.00057 2.10558 A20 2.09648 0.00003 0.00001 0.00006 0.00005 2.09653 A21 2.06693 -0.00003 -0.00011 -0.00029 -0.00039 2.06654 A22 2.11321 0.00000 0.00011 0.00022 0.00035 2.11355 A23 2.15721 0.00007 0.00058 0.00040 0.00097 2.15817 A24 2.15215 0.00004 0.00071 0.00043 0.00113 2.15328 A25 1.97383 -0.00011 -0.00126 -0.00084 -0.00211 1.97172 A26 2.15724 0.00007 0.00054 0.00030 0.00083 2.15808 A27 2.15348 0.00010 0.00047 0.00047 0.00095 2.15442 A28 1.97241 -0.00018 -0.00097 -0.00081 -0.00178 1.97063 A29 2.28451 -0.00013 -0.00264 0.00105 -0.00159 2.28293 A30 2.04965 0.00059 -0.00206 0.00080 -0.00127 2.04838 A31 1.74259 0.00078 -0.00260 -0.00017 -0.00276 1.73983 D1 0.39553 -0.00046 0.00565 -0.00124 0.00439 0.39992 D2 -2.91929 -0.00004 0.00274 -0.00184 0.00088 -2.91841 D3 -1.18246 0.00094 -0.00109 -0.00059 -0.00168 -1.18414 D4 -2.89791 -0.00052 0.00301 -0.00103 0.00197 -2.89594 D5 0.07046 -0.00009 0.00010 -0.00163 -0.00154 0.06892 D6 1.80729 0.00089 -0.00373 -0.00038 -0.00411 1.80319 D7 -0.01718 0.00015 0.00121 0.00204 0.00325 -0.01393 D8 3.00282 0.00011 0.00137 0.00195 0.00332 3.00614 D9 -3.01098 0.00019 0.00371 0.00181 0.00551 -3.00547 D10 0.00902 0.00016 0.00387 0.00172 0.00558 0.01460 D11 -0.37283 0.00060 -0.01288 -0.00450 -0.01739 -0.39021 D12 2.75510 -0.00004 -0.01290 -0.00291 -0.01581 2.73929 D13 2.93408 0.00022 -0.01019 -0.00388 -0.01408 2.92000 D14 -0.22118 -0.00042 -0.01021 -0.00229 -0.01250 -0.23369 D15 0.93636 -0.00001 0.00241 0.00179 0.00419 0.94056 D16 3.07014 0.00003 0.00307 0.00148 0.00455 3.07469 D17 -0.00640 -0.00041 0.01270 0.00886 0.02157 0.01517 D18 3.11142 -0.00054 0.01417 0.01204 0.02622 3.13764 D19 -3.13386 0.00027 0.01272 0.00723 0.01995 -3.11392 D20 -0.01604 0.00013 0.01419 0.01041 0.02460 0.00855 D21 0.90694 0.00160 0.00662 0.00714 0.01372 0.92066 D22 -2.25843 0.00147 0.00809 0.01031 0.01837 -2.24006 D23 -3.11842 0.00084 0.00240 0.00144 0.00383 -3.11459 D24 0.02185 0.00089 -0.00017 -0.00130 -0.00149 0.02037 D25 0.00846 0.00015 0.00239 0.00314 0.00552 0.01398 D26 -3.13446 0.00019 -0.00018 0.00040 0.00021 -3.13425 D27 2.01742 -0.00107 0.00365 0.00024 0.00392 2.02134 D28 -1.12549 -0.00102 0.00108 -0.00250 -0.00139 -1.12689 D29 0.04987 0.00038 -0.00286 -0.00092 -0.00380 0.04608 D30 -2.23502 0.00051 -0.00376 0.00010 -0.00364 -2.23867 D31 0.37067 0.00008 -0.00653 -0.00854 -0.01507 0.35560 D32 -3.03211 -0.00001 -0.00667 -0.00654 -0.01320 -3.04531 D33 -2.74777 0.00021 -0.00795 -0.01162 -0.01959 -2.76736 D34 0.13263 0.00012 -0.00809 -0.00962 -0.01772 0.11492 D35 0.00123 0.00006 0.00203 -0.00358 -0.00155 -0.00033 D36 -3.12814 0.00009 -0.00296 0.00089 -0.00207 -3.13021 D37 3.11783 -0.00008 0.00357 -0.00025 0.00332 3.12115 D38 -0.01154 -0.00005 -0.00142 0.00422 0.00280 -0.00873 D39 -0.37386 0.00007 -0.00084 0.00293 0.00210 -0.37176 D40 2.89261 0.00011 -0.00098 0.00305 0.00208 2.89468 D41 3.03980 0.00014 -0.00064 0.00080 0.00016 3.03996 D42 0.02308 0.00017 -0.00078 0.00092 0.00014 0.02322 D43 -1.91425 -0.00026 -0.00488 -0.00304 -0.00793 -1.92217 D44 -2.50206 0.00008 -0.00207 -0.00288 -0.00493 -2.50700 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.063423 0.001800 NO RMS Displacement 0.015032 0.001200 NO Predicted change in Energy=-1.481418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905806 -1.213178 0.261940 2 6 0 -1.631712 -1.629162 -0.014559 3 6 0 -0.470333 -0.725887 0.177478 4 6 0 -0.768174 0.731696 0.172583 5 6 0 -2.189544 1.092595 -0.003518 6 6 0 -3.187922 0.191781 0.257522 7 1 0 -3.730300 -1.915558 0.343448 8 1 0 -1.407864 -2.676211 -0.226319 9 6 0 0.759661 -1.229606 0.356649 10 6 0 0.169347 1.676552 0.337739 11 1 0 -2.412350 2.157378 -0.102609 12 1 0 -4.227169 0.513095 0.350634 13 16 0 -2.040495 0.341183 -2.277976 14 8 0 -3.208527 0.895099 -2.874411 15 8 0 -1.679610 -1.033459 -2.003674 16 1 0 1.216483 1.460525 0.488095 17 1 0 -0.046725 2.734193 0.344565 18 1 0 1.637190 -0.621624 0.525087 19 1 0 0.974663 -2.288797 0.353270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368506 0.000000 3 C 2.485179 1.483774 0.000000 4 C 2.891364 2.520788 1.487711 0.000000 5 C 2.429009 2.778356 2.509049 1.477008 0.000000 6 C 1.433010 2.410736 2.869461 2.480706 1.369805 7 H 1.086173 2.148083 3.474226 3.976347 3.397542 8 H 2.150045 1.091450 2.201313 3.490295 3.855459 9 C 3.666726 2.452774 1.341163 2.492963 3.770961 10 C 4.220527 3.780962 2.491303 1.341259 2.453942 11 H 3.425936 3.867174 3.487563 2.193539 1.092348 12 H 2.175749 3.385118 3.959656 3.470466 2.147826 13 S 3.100964 3.028600 3.103756 2.788645 2.400000 14 O 3.791196 4.127589 4.409006 3.907198 3.052763 15 O 2.582414 2.076953 2.512842 2.946621 2.963235 16 H 4.918648 4.232144 2.778890 2.137663 3.460936 17 H 4.874721 4.656181 3.489917 2.135430 2.721706 18 H 4.588899 3.462957 2.138540 2.782357 4.226329 19 H 4.027821 2.713597 2.135791 3.491921 4.644709 6 7 8 9 10 6 C 0.000000 7 H 2.177713 0.000000 8 H 3.409998 2.509369 0.000000 9 C 4.196853 4.542075 2.670333 0.000000 10 C 3.671816 5.301936 4.663936 2.965566 0.000000 11 H 2.143543 4.304040 4.938409 4.663071 2.662754 12 H 1.091763 2.478968 4.295698 5.282566 4.547873 13 S 2.787052 3.849699 3.703267 4.153252 3.675402 14 O 3.209998 4.304260 4.796774 5.540815 4.726374 15 O 2.981479 3.239198 2.435461 3.399947 4.030510 16 H 4.589298 5.990786 4.950775 2.731808 1.079707 17 H 4.042098 5.932024 5.608126 4.045010 1.079508 18 H 4.900502 5.524237 3.749439 1.080774 2.733363 19 H 4.846602 4.719754 2.482428 1.080797 4.046328 11 12 13 14 15 11 H 0.000000 12 H 2.490515 0.000000 13 S 2.858157 3.423549 0.000000 14 O 3.148036 3.403597 1.423677 0.000000 15 O 3.785814 3.797979 1.447453 2.610576 0.000000 16 H 3.742053 5.527193 4.417237 5.586311 4.562480 17 H 2.475654 4.733859 4.071774 4.872481 4.730300 18 H 4.951325 5.975677 4.723296 6.110483 4.191110 19 H 5.607866 5.908440 4.788678 6.168809 3.765133 16 17 18 19 16 H 0.000000 17 H 1.799590 0.000000 18 H 2.124549 3.758944 0.000000 19 H 3.759531 5.125792 1.802201 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081005 -1.615876 -1.205196 2 6 0 -0.746600 -1.577071 -0.115988 3 6 0 -1.552478 -0.370269 0.193485 4 6 0 -1.058833 0.910239 -0.380879 5 6 0 0.163163 0.811743 -1.204637 6 6 0 0.552996 -0.380036 -1.756051 7 1 0 0.498708 -2.549232 -1.571451 8 1 0 -0.967149 -2.475035 0.463910 9 6 0 -2.663336 -0.467969 0.938583 10 6 0 -1.675670 2.087057 -0.197613 11 1 0 0.590288 1.753806 -1.555787 12 1 0 1.311598 -0.417151 -2.540329 13 16 0 1.406409 0.348197 0.795228 14 8 0 2.755233 0.549352 0.386489 15 8 0 0.705385 -0.857330 1.183029 16 1 0 -2.580131 2.204863 0.380175 17 1 0 -1.324319 3.015323 -0.622130 18 1 0 -3.301512 0.371535 1.175301 19 1 0 -3.016457 -1.398338 1.360295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5098279 0.9328448 0.8613966 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 346.5603288873 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010511 0.000319 0.003304 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.426609919612E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0001 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 0.000051136 0.000179224 -0.000241522 2 6 0.000462201 -0.003150076 0.009310607 3 6 0.000274543 -0.000185815 -0.000284874 4 6 -0.000767871 -0.000776199 -0.000230540 5 6 -0.000588231 0.002033112 0.005637932 6 6 0.000014341 0.000052438 0.000048222 7 1 -0.000050574 -0.000070126 0.000019327 8 1 -0.000097223 0.000010124 0.000201478 9 6 0.000107684 -0.000070037 0.000608302 10 6 0.000573467 0.000589017 -0.000140689 11 1 -0.000035367 -0.000168975 0.000090896 12 1 0.000040731 -0.000006758 -0.000029090 13 16 0.000757225 -0.002607751 -0.005748964 14 8 -0.000200574 0.000120021 -0.000111450 15 8 -0.000483434 0.003999411 -0.008906523 16 1 0.000010039 0.000013989 0.000022436 17 1 0.000020334 0.000003866 0.000056712 18 1 -0.000045930 0.000008793 -0.000166379 19 1 -0.000042497 0.000025742 -0.000135881 ------------------------------------------------------------------- Cartesian Forces: Max 0.009310607 RMS 0.002184101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007435308 RMS 0.001064356 Search for a local minimum. Step number 15 out of a maximum of 106 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 5 7 6 8 9 10 11 12 13 14 15 DE= -2.08D-05 DEPred=-1.48D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.6802D-01 2.1972D-01 Trust test= 1.41D+00 RLast= 7.32D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00792 0.00978 0.01154 0.01775 Eigenvalues --- 0.01988 0.02149 0.02200 0.02274 0.02377 Eigenvalues --- 0.03176 0.03778 0.04237 0.04401 0.04692 Eigenvalues --- 0.07015 0.11485 0.12289 0.15541 0.15755 Eigenvalues --- 0.15912 0.15984 0.16001 0.16059 0.16120 Eigenvalues --- 0.18490 0.20853 0.21975 0.23211 0.24917 Eigenvalues --- 0.26891 0.34881 0.34949 0.35036 0.35242 Eigenvalues --- 0.36327 0.37196 0.37230 0.37236 0.37331 Eigenvalues --- 0.40433 0.43427 0.44851 0.45703 0.47566 Eigenvalues --- 0.52585 0.75150 0.94314 1.034111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.95510154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74821 -0.69811 -0.41239 0.24150 0.12079 Iteration 1 RMS(Cart)= 0.01183818 RMS(Int)= 0.00003394 Iteration 2 RMS(Cart)= 0.00005746 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58610 -0.00002 -0.00030 0.00035 0.00006 2.58616 R2 2.70800 0.00005 0.00028 0.00004 0.00033 2.70833 R3 2.05257 0.00009 -0.00016 0.00023 0.00008 2.05265 R4 2.80393 -0.00042 0.00012 0.00013 0.00025 2.80418 R5 2.06254 -0.00007 0.00002 -0.00010 -0.00007 2.06247 R6 3.92487 0.00744 0.00000 0.00000 0.00000 3.92487 R7 2.81137 0.00001 0.00030 -0.00004 0.00024 2.81161 R8 2.53443 0.00007 -0.00015 0.00011 -0.00004 2.53439 R9 4.74858 0.00225 0.00236 0.00075 0.00312 4.75171 R10 2.79114 0.00013 0.00003 0.00000 0.00002 2.79116 R11 2.53461 0.00084 -0.00017 0.00053 0.00036 2.53497 R12 2.58856 -0.00001 -0.00019 -0.00032 -0.00050 2.58805 R13 2.06424 -0.00017 0.00029 -0.00036 -0.00007 2.06417 R14 4.53534 0.00562 0.00000 0.00000 0.00000 4.53534 R15 2.06313 -0.00004 -0.00020 -0.00002 -0.00021 2.06292 R16 2.04237 -0.00006 0.00006 -0.00007 -0.00001 2.04235 R17 2.04241 -0.00003 -0.00001 -0.00001 -0.00002 2.04239 R18 2.04035 0.00001 -0.00001 -0.00002 -0.00003 2.04032 R19 2.03998 0.00000 -0.00004 -0.00002 -0.00007 2.03991 R20 2.69036 0.00026 0.00067 -0.00011 0.00056 2.69092 R21 2.73529 -0.00064 -0.00095 -0.00016 -0.00111 2.73418 A1 2.07223 0.00001 -0.00020 0.00037 0.00016 2.07239 A2 2.12388 0.00000 0.00039 -0.00016 0.00023 2.12410 A3 2.07692 -0.00001 -0.00037 -0.00001 -0.00037 2.07654 A4 2.11475 0.00011 -0.00053 -0.00016 -0.00070 2.11405 A5 2.11969 -0.00009 -0.00010 0.00007 -0.00002 2.11967 A6 1.65574 0.00057 0.00082 -0.00146 -0.00063 1.65511 A7 2.03598 0.00006 0.00028 0.00021 0.00049 2.03647 A8 1.66500 0.00048 0.00026 0.00049 0.00073 1.66574 A9 2.02563 0.00018 -0.00046 -0.00019 -0.00067 2.02496 A10 2.10190 -0.00075 -0.00017 -0.00016 -0.00034 2.10156 A11 2.15559 0.00056 0.00066 0.00032 0.00101 2.15660 A12 1.59152 -0.00059 -0.00535 -0.00215 -0.00749 1.58403 A13 2.10754 -0.00075 0.00400 0.00448 0.00849 2.11603 A14 2.01800 -0.00004 0.00009 0.00059 0.00065 2.01865 A15 2.15298 0.00003 -0.00045 -0.00035 -0.00078 2.15220 A16 2.11205 0.00001 0.00040 -0.00024 0.00018 2.11223 A17 2.11529 -0.00010 0.00095 0.00032 0.00125 2.11654 A18 2.03228 0.00016 -0.00036 0.00019 -0.00015 2.03213 A19 2.10558 -0.00007 -0.00029 -0.00037 -0.00065 2.10493 A20 2.09653 0.00007 0.00006 0.00011 0.00016 2.09669 A21 2.06654 -0.00001 -0.00036 0.00015 -0.00021 2.06633 A22 2.11355 -0.00006 0.00034 -0.00023 0.00012 2.11367 A23 2.15817 -0.00002 0.00084 -0.00027 0.00058 2.15875 A24 2.15328 -0.00005 0.00083 -0.00032 0.00052 2.15380 A25 1.97172 0.00007 -0.00170 0.00059 -0.00109 1.97062 A26 2.15808 0.00000 0.00074 -0.00022 0.00052 2.15860 A27 2.15442 0.00003 0.00088 -0.00014 0.00074 2.15516 A28 1.97063 -0.00003 -0.00162 0.00035 -0.00126 1.96937 A29 2.28293 0.00006 -0.00152 0.00042 -0.00110 2.28182 A30 2.04838 0.00067 0.00118 0.00054 0.00172 2.05010 A31 1.73983 0.00089 -0.00013 0.00087 0.00073 1.74056 D1 0.39992 -0.00056 0.00191 -0.00168 0.00023 0.40015 D2 -2.91841 -0.00005 -0.00051 -0.00079 -0.00129 -2.91970 D3 -1.18414 0.00087 0.00029 -0.00112 -0.00083 -1.18497 D4 -2.89594 -0.00055 0.00047 -0.00017 0.00030 -2.89564 D5 0.06892 -0.00005 -0.00195 0.00072 -0.00122 0.06770 D6 1.80319 0.00087 -0.00115 0.00039 -0.00076 1.80243 D7 -0.01393 0.00014 0.00170 0.00166 0.00336 -0.01056 D8 3.00614 0.00013 0.00207 0.00195 0.00402 3.01016 D9 -3.00547 0.00013 0.00303 0.00021 0.00324 -3.00223 D10 0.01460 0.00013 0.00340 0.00050 0.00390 0.01850 D11 -0.39021 0.00073 -0.00923 -0.00150 -0.01072 -0.40094 D12 2.73929 0.00002 -0.00649 -0.00417 -0.01065 2.72864 D13 2.92000 0.00026 -0.00690 -0.00234 -0.00922 2.91077 D14 -0.23369 -0.00045 -0.00415 -0.00501 -0.00915 -0.24284 D15 0.94056 -0.00013 0.00221 -0.00092 0.00127 0.94183 D16 3.07469 -0.00005 0.00228 -0.00100 0.00127 3.07596 D17 0.01517 -0.00048 0.01233 0.00455 0.01688 0.03205 D18 3.13764 -0.00063 0.01518 0.00524 0.02041 -3.12513 D19 -3.11392 0.00026 0.00949 0.00731 0.01681 -3.09710 D20 0.00855 0.00012 0.01234 0.00800 0.02035 0.02890 D21 0.92066 0.00145 0.00845 0.00306 0.01150 0.93216 D22 -2.24006 0.00130 0.01130 0.00375 0.01504 -2.22502 D23 -3.11459 0.00080 -0.00123 0.00068 -0.00053 -3.11513 D24 0.02037 0.00096 0.00045 0.00112 0.00158 0.02195 D25 0.01398 0.00003 0.00173 -0.00220 -0.00047 0.01351 D26 -3.13425 0.00019 0.00341 -0.00176 0.00165 -3.13260 D27 2.02134 -0.00109 -0.00178 -0.00068 -0.00247 2.01887 D28 -1.12689 -0.00093 -0.00010 -0.00024 -0.00035 -1.12724 D29 0.04608 0.00030 -0.00129 -0.00181 -0.00310 0.04298 D30 -2.23867 0.00046 -0.00006 -0.00292 -0.00294 -2.24161 D31 0.35560 0.00007 -0.00944 -0.00475 -0.01420 0.34140 D32 -3.04531 0.00002 -0.00819 -0.00421 -0.01241 -3.05772 D33 -2.76736 0.00021 -0.01221 -0.00542 -0.01764 -2.78499 D34 0.11492 0.00016 -0.01096 -0.00488 -0.01584 0.09907 D35 -0.00033 0.00006 -0.00083 0.00020 -0.00062 -0.00095 D36 -3.13021 0.00012 -0.00112 0.00121 0.00010 -3.13011 D37 3.12115 -0.00009 0.00217 0.00093 0.00310 3.12425 D38 -0.00873 -0.00003 0.00188 0.00195 0.00382 -0.00491 D39 -0.37176 0.00014 0.00217 0.00167 0.00385 -0.36791 D40 2.89468 0.00014 0.00184 0.00135 0.00319 2.89788 D41 3.03996 0.00016 0.00088 0.00102 0.00189 3.04186 D42 0.02322 0.00015 0.00054 0.00070 0.00124 0.02446 D43 -1.92217 -0.00016 -0.00606 0.00006 -0.00600 -1.92817 D44 -2.50700 0.00015 -0.00505 -0.00018 -0.00521 -2.51221 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.053168 0.001800 NO RMS Displacement 0.011844 0.001200 NO Predicted change in Energy=-8.034956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905614 -1.217464 0.257916 2 6 0 -1.630763 -1.630721 -0.019331 3 6 0 -0.470852 -0.727138 0.180984 4 6 0 -0.769511 0.730383 0.171112 5 6 0 -2.192238 1.090629 0.004820 6 6 0 -3.189016 0.187415 0.262252 7 1 0 -3.729886 -1.920808 0.333701 8 1 0 -1.405657 -2.676378 -0.236368 9 6 0 0.757383 -1.231067 0.371122 10 6 0 0.170240 1.675998 0.319997 11 1 0 -2.416742 2.155778 -0.085711 12 1 0 -4.228278 0.507004 0.359716 13 16 0 -2.038066 0.352091 -2.273511 14 8 0 -3.203530 0.907106 -2.874643 15 8 0 -1.677885 -1.023239 -2.004897 16 1 0 1.219017 1.461035 0.459960 17 1 0 -0.044701 2.733849 0.323519 18 1 0 1.634154 -0.623681 0.545509 19 1 0 0.972757 -2.290176 0.369797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368537 0.000000 3 C 2.484835 1.483907 0.000000 4 C 2.892159 2.520484 1.487838 0.000000 5 C 2.429044 2.778774 2.509677 1.477018 0.000000 6 C 1.433185 2.411029 2.869046 2.481356 1.369538 7 H 1.086214 2.148279 3.474115 3.977320 3.397246 8 H 2.150028 1.091410 2.201722 3.489520 3.855804 9 C 3.664771 2.452634 1.341140 2.493731 3.771566 10 C 4.223370 3.780627 2.491061 1.341449 2.454240 11 H 3.425760 3.867783 3.488383 2.193417 1.092310 12 H 2.175682 3.385356 3.958952 3.471101 2.147564 13 S 3.102300 3.029648 3.105711 2.780021 2.400000 14 O 3.796771 4.131218 4.413064 3.902858 3.057401 15 O 2.581737 2.076952 2.514495 2.938597 2.961749 16 H 4.922170 4.232011 2.778774 2.138113 3.461360 17 H 4.878730 4.656459 3.490037 2.135990 2.722803 18 H 4.587460 3.463071 2.138840 2.784110 4.227585 19 H 4.025542 2.713782 2.136058 3.492671 4.645454 6 7 8 9 10 6 C 0.000000 7 H 2.177671 0.000000 8 H 3.410323 2.509563 0.000000 9 C 4.194998 4.540124 2.671462 0.000000 10 C 3.674754 5.305486 4.662207 2.966205 0.000000 11 H 2.142881 4.303348 4.939101 4.664170 2.662191 12 H 1.091651 2.478577 4.296095 5.279946 4.551383 13 S 2.789605 3.850440 3.704257 4.161130 3.654535 14 O 3.218427 4.309016 4.799395 5.549378 4.709484 15 O 2.981470 3.238114 2.436119 3.408693 4.013300 16 H 4.592598 5.995369 4.948937 2.732839 1.079691 17 H 4.046579 5.936879 5.606803 4.045512 1.079473 18 H 4.899090 5.522710 3.750381 1.080767 2.735402 19 H 4.844623 4.717264 2.484641 1.080787 4.046857 11 12 13 14 15 11 H 0.000000 12 H 2.489684 0.000000 13 S 2.860620 3.428544 0.000000 14 O 3.155370 3.416324 1.423976 0.000000 15 O 3.786203 3.799677 1.446864 2.609651 0.000000 16 H 3.741546 5.531117 4.394338 5.566447 4.543036 17 H 2.475523 4.739459 4.048560 4.852158 4.712168 18 H 4.953139 5.973364 4.731195 6.119145 4.199265 19 H 5.609162 5.905513 4.799344 6.179836 3.777592 16 17 18 19 16 H 0.000000 17 H 1.798793 0.000000 18 H 2.127368 3.760431 0.000000 19 H 3.760367 5.126226 1.801535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072206 -1.642227 -1.173030 2 6 0 -0.755678 -1.576470 -0.085290 3 6 0 -1.557097 -0.359742 0.196278 4 6 0 -1.049464 0.907571 -0.395236 5 6 0 0.166987 0.784434 -1.223888 6 6 0 0.549155 -0.420497 -1.750882 7 1 0 0.486668 -2.584859 -1.518757 8 1 0 -0.980696 -2.460889 0.513330 9 6 0 -2.675337 -0.438704 0.932460 10 6 0 -1.648447 2.094812 -0.218701 11 1 0 0.597192 1.716349 -1.597518 12 1 0 1.305042 -0.478192 -2.536381 13 16 0 1.406086 0.358675 0.786924 14 8 0 2.758200 0.545335 0.381150 15 8 0 0.699787 -0.835391 1.197734 16 1 0 -2.546733 2.231377 0.364535 17 1 0 -1.288355 3.014214 -0.654928 18 1 0 -3.310905 0.407947 1.149927 19 1 0 -3.037431 -1.359348 1.367665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5099880 0.9340520 0.8611040 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 346.5687861406 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008871 0.000436 0.002989 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.425209399430E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0001 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 0.000093866 0.000223721 -0.000305759 2 6 0.000316209 -0.003136863 0.009462189 3 6 0.000170594 -0.000222214 -0.000417321 4 6 -0.000420654 -0.000611628 -0.000112077 5 6 -0.000423135 0.002086037 0.005694332 6 6 -0.000036420 -0.000178852 0.000093895 7 1 -0.000013353 -0.000072609 0.000025592 8 1 -0.000065278 0.000028513 0.000170972 9 6 0.000140559 0.000011155 0.000442255 10 6 0.000480479 0.000510269 -0.000015008 11 1 -0.000008777 -0.000127206 0.000022234 12 1 -0.000006687 0.000013623 -0.000026896 13 16 0.000265837 -0.002123403 -0.006179539 14 8 0.000048801 0.000071032 0.000122330 15 8 -0.000258109 0.003523371 -0.008835955 16 1 -0.000003997 -0.000066607 0.000020004 17 1 -0.000061766 -0.000005018 0.000016481 18 1 -0.000098613 0.000071938 -0.000090260 19 1 -0.000119556 0.000004740 -0.000087468 ------------------------------------------------------------------- Cartesian Forces: Max 0.009462189 RMS 0.002182877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007417800 RMS 0.001060600 Search for a local minimum. Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 DE= -1.40D-05 DEPred=-8.03D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.6802D-01 1.7586D-01 Trust test= 1.74D+00 RLast= 5.86D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00792 0.00959 0.01167 0.01777 Eigenvalues --- 0.02012 0.02146 0.02198 0.02287 0.02407 Eigenvalues --- 0.03038 0.03657 0.04199 0.04380 0.04987 Eigenvalues --- 0.06695 0.09975 0.12200 0.15505 0.15746 Eigenvalues --- 0.15925 0.15997 0.16000 0.16096 0.16511 Eigenvalues --- 0.17324 0.20777 0.22072 0.22863 0.24927 Eigenvalues --- 0.27095 0.34872 0.34931 0.34952 0.35126 Eigenvalues --- 0.36316 0.37198 0.37230 0.37232 0.37356 Eigenvalues --- 0.40440 0.43429 0.44827 0.45799 0.47706 Eigenvalues --- 0.54350 0.75575 0.91094 1.006751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.32279306D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03740 -1.40641 0.20156 0.24034 -0.07288 Iteration 1 RMS(Cart)= 0.00835541 RMS(Int)= 0.00001724 Iteration 2 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58616 -0.00015 0.00017 -0.00048 -0.00031 2.58585 R2 2.70833 -0.00001 0.00017 -0.00026 -0.00009 2.70823 R3 2.05265 0.00006 0.00023 -0.00005 0.00019 2.05283 R4 2.80418 -0.00049 0.00019 -0.00014 0.00006 2.80424 R5 2.06247 -0.00007 -0.00015 -0.00014 -0.00028 2.06218 R6 3.92487 0.00742 0.00000 0.00000 0.00000 3.92487 R7 2.81161 -0.00010 0.00012 -0.00014 -0.00001 2.81160 R8 2.53439 -0.00007 0.00001 -0.00005 -0.00004 2.53435 R9 4.75171 0.00236 -0.00229 0.00214 -0.00014 4.75157 R10 2.79116 0.00007 0.00014 -0.00003 0.00010 2.79126 R11 2.53497 0.00060 0.00075 0.00007 0.00081 2.53578 R12 2.58805 0.00020 -0.00044 0.00049 0.00004 2.58810 R13 2.06417 -0.00012 -0.00037 0.00003 -0.00034 2.06382 R14 4.53534 0.00568 0.00000 0.00000 0.00000 4.53534 R15 2.06292 0.00001 -0.00015 0.00010 -0.00006 2.06286 R16 2.04235 -0.00005 -0.00011 -0.00001 -0.00012 2.04224 R17 2.04239 -0.00003 -0.00005 0.00000 -0.00005 2.04234 R18 2.04032 0.00001 -0.00004 0.00001 -0.00002 2.04030 R19 2.03991 0.00001 -0.00007 0.00000 -0.00006 2.03984 R20 2.69092 -0.00006 0.00034 -0.00026 0.00008 2.69101 R21 2.73418 -0.00015 -0.00095 0.00010 -0.00085 2.73333 A1 2.07239 -0.00001 0.00052 0.00008 0.00061 2.07300 A2 2.12410 -0.00002 -0.00012 -0.00022 -0.00034 2.12376 A3 2.07654 0.00003 -0.00023 0.00017 -0.00007 2.07648 A4 2.11405 0.00011 -0.00005 -0.00018 -0.00021 2.11384 A5 2.11967 -0.00005 -0.00038 0.00001 -0.00037 2.11930 A6 1.65511 0.00055 -0.00155 -0.00081 -0.00236 1.65275 A7 2.03647 0.00001 0.00043 0.00009 0.00051 2.03697 A8 1.66574 0.00042 0.00265 0.00037 0.00301 1.66875 A9 2.02496 0.00032 -0.00064 0.00009 -0.00052 2.02444 A10 2.10156 -0.00071 -0.00018 0.00017 -0.00003 2.10153 A11 2.15660 0.00038 0.00082 -0.00028 0.00052 2.15712 A12 1.58403 -0.00045 -0.00434 -0.00176 -0.00609 1.57794 A13 2.11603 -0.00071 0.00419 0.00412 0.00831 2.12434 A14 2.01865 -0.00013 0.00089 -0.00010 0.00081 2.01946 A15 2.15220 0.00009 -0.00067 0.00005 -0.00063 2.15157 A16 2.11223 0.00004 -0.00020 0.00005 -0.00016 2.11207 A17 2.11654 -0.00012 0.00046 0.00013 0.00059 2.11713 A18 2.03213 0.00014 0.00020 -0.00006 0.00013 2.03226 A19 2.10493 -0.00002 -0.00045 0.00021 -0.00024 2.10468 A20 2.09669 0.00008 0.00008 -0.00001 0.00007 2.09676 A21 2.06633 -0.00001 -0.00002 -0.00007 -0.00010 2.06623 A22 2.11367 -0.00007 0.00000 0.00004 0.00003 2.11370 A23 2.15875 -0.00008 0.00015 -0.00029 -0.00015 2.15861 A24 2.15380 -0.00009 -0.00001 -0.00026 -0.00027 2.15353 A25 1.97062 0.00017 -0.00012 0.00055 0.00043 1.97105 A26 2.15860 -0.00005 0.00016 -0.00023 -0.00008 2.15852 A27 2.15516 -0.00004 0.00035 -0.00022 0.00013 2.15530 A28 1.96937 0.00008 -0.00052 0.00046 -0.00006 1.96930 A29 2.28182 0.00026 -0.00033 0.00055 0.00022 2.28204 A30 2.05010 0.00061 0.00291 0.00081 0.00372 2.05382 A31 1.74056 0.00089 0.00203 0.00087 0.00290 1.74347 D1 0.40015 -0.00057 -0.00204 0.00014 -0.00190 0.39826 D2 -2.91970 -0.00006 -0.00197 -0.00041 -0.00238 -2.92207 D3 -1.18497 0.00078 0.00012 -0.00048 -0.00036 -1.18533 D4 -2.89564 -0.00055 -0.00073 0.00035 -0.00037 -2.89601 D5 0.06770 -0.00004 -0.00066 -0.00020 -0.00085 0.06685 D6 1.80243 0.00081 0.00143 -0.00027 0.00116 1.80359 D7 -0.01056 0.00010 0.00215 0.00096 0.00311 -0.00746 D8 3.01016 0.00012 0.00261 0.00054 0.00315 3.01331 D9 -3.00223 0.00008 0.00086 0.00078 0.00165 -3.00058 D10 0.01850 0.00010 0.00132 0.00037 0.00169 0.02019 D11 -0.40094 0.00077 -0.00271 -0.00267 -0.00537 -0.40631 D12 2.72864 0.00001 -0.00324 -0.00455 -0.00779 2.72085 D13 2.91077 0.00029 -0.00270 -0.00214 -0.00483 2.90594 D14 -0.24284 -0.00047 -0.00323 -0.00402 -0.00725 -0.25009 D15 0.94183 -0.00018 0.00024 -0.00013 0.00012 0.94195 D16 3.07596 -0.00007 0.00002 -0.00019 -0.00017 3.07578 D17 0.03205 -0.00056 0.00715 0.00384 0.01099 0.04304 D18 -3.12513 -0.00069 0.00882 0.00379 0.01261 -3.11251 D19 -3.09710 0.00023 0.00771 0.00578 0.01350 -3.08361 D20 0.02890 0.00010 0.00938 0.00573 0.01512 0.04402 D21 0.93216 0.00136 0.00547 0.00200 0.00748 0.93964 D22 -2.22502 0.00122 0.00714 0.00196 0.00911 -2.21591 D23 -3.11513 0.00085 -0.00109 0.00167 0.00059 -3.11454 D24 0.02195 0.00093 0.00091 0.00202 0.00293 0.02488 D25 0.01351 0.00004 -0.00167 -0.00035 -0.00203 0.01148 D26 -3.13260 0.00012 0.00032 0.00000 0.00032 -3.13229 D27 2.01887 -0.00102 -0.00334 0.00082 -0.00252 2.01635 D28 -1.12724 -0.00094 -0.00135 0.00117 -0.00017 -1.12741 D29 0.04298 0.00016 -0.00044 -0.00136 -0.00181 0.04117 D30 -2.24161 0.00043 -0.00023 -0.00180 -0.00202 -2.24362 D31 0.34140 0.00010 -0.00745 -0.00300 -0.01045 0.33095 D32 -3.05772 0.00007 -0.00663 -0.00181 -0.00845 -3.06617 D33 -2.78499 0.00023 -0.00908 -0.00295 -0.01203 -2.79702 D34 0.09907 0.00020 -0.00826 -0.00177 -0.01003 0.08904 D35 -0.00095 0.00005 -0.00035 -0.00097 -0.00132 -0.00227 D36 -3.13011 0.00009 0.00099 -0.00177 -0.00078 -3.13089 D37 3.12425 -0.00009 0.00141 -0.00101 0.00040 3.12465 D38 -0.00491 -0.00005 0.00275 -0.00182 0.00093 -0.00398 D39 -0.36791 0.00015 0.00284 0.00049 0.00332 -0.36459 D40 2.89788 0.00012 0.00237 0.00092 0.00329 2.90117 D41 3.04186 0.00016 0.00189 -0.00070 0.00118 3.04303 D42 0.02446 0.00013 0.00141 -0.00027 0.00115 0.02561 D43 -1.92817 -0.00007 -0.00257 0.00151 -0.00106 -1.92923 D44 -2.51221 0.00026 -0.00304 0.00172 -0.00132 -2.51353 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.034596 0.001800 NO RMS Displacement 0.008356 0.001200 NO Predicted change in Energy=-4.410984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904940 -1.220468 0.254143 2 6 0 -1.629602 -1.632168 -0.022381 3 6 0 -0.470651 -0.728320 0.182466 4 6 0 -0.770005 0.729028 0.169271 5 6 0 -2.193611 1.089269 0.010178 6 6 0 -3.189396 0.184114 0.264744 7 1 0 -3.728849 -1.924782 0.326197 8 1 0 -1.403963 -2.677083 -0.241674 9 6 0 0.756153 -1.232083 0.381907 10 6 0 0.171322 1.675286 0.307602 11 1 0 -2.419147 2.154501 -0.074427 12 1 0 -4.228802 0.502378 0.364642 13 16 0 -2.038145 0.360785 -2.271300 14 8 0 -3.202849 0.916403 -2.873449 15 8 0 -1.677559 -1.014364 -2.004739 16 1 0 1.220899 1.460519 0.441652 17 1 0 -0.043149 2.733204 0.308105 18 1 0 1.631799 -0.624393 0.560451 19 1 0 0.971308 -2.291212 0.382553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368374 0.000000 3 C 2.484574 1.483937 0.000000 4 C 2.892349 2.520096 1.487834 0.000000 5 C 2.429072 2.779457 2.510359 1.477071 0.000000 6 C 1.433136 2.411281 2.868951 2.481834 1.369561 7 H 1.086313 2.148015 3.473907 3.977699 3.397252 8 H 2.149533 1.091260 2.201963 3.488892 3.856472 9 C 3.663340 2.452620 1.341120 2.494059 3.771998 10 C 4.225120 3.780406 2.491006 1.341879 2.454544 11 H 3.425547 3.868456 3.489024 2.193406 1.092129 12 H 2.175550 3.385545 3.958725 3.471717 2.147577 13 S 3.103153 3.032558 3.108722 2.774918 2.400000 14 O 3.799579 4.135083 4.416858 3.900254 3.060024 15 O 2.579049 2.076951 2.514421 2.930766 2.958289 16 H 4.923961 4.231477 2.778405 2.138450 3.461629 17 H 4.881012 4.656450 3.490085 2.136426 2.723191 18 H 4.585971 3.462953 2.138685 2.784499 4.227671 19 H 4.023465 2.713492 2.135863 3.492779 4.645753 6 7 8 9 10 6 C 0.000000 7 H 2.177665 0.000000 8 H 3.410378 2.508691 0.000000 9 C 4.193650 4.538522 2.672635 0.000000 10 C 3.676936 5.307746 4.661152 2.966538 0.000000 11 H 2.142603 4.303065 4.939916 4.664732 2.661977 12 H 1.091621 2.478413 4.296080 5.278109 4.554126 13 S 2.790719 3.850881 3.708128 4.169513 3.641482 14 O 3.222527 4.311234 4.803683 5.557611 4.698938 15 O 2.978684 3.235725 2.438829 3.415616 3.999938 16 H 4.594694 5.997799 4.947381 2.733069 1.079679 17 H 4.049520 5.939827 5.605825 4.045718 1.079439 18 H 4.897454 5.521090 3.751372 1.080704 2.735955 19 H 4.842785 4.714755 2.486054 1.080761 4.047061 11 12 13 14 15 11 H 0.000000 12 H 2.489407 0.000000 13 S 2.861614 3.430338 0.000000 14 O 3.159367 3.421875 1.424019 0.000000 15 O 3.783883 3.797804 1.446414 2.609412 0.000000 16 H 3.741374 5.533824 4.380741 5.554773 4.528900 17 H 2.475195 4.743361 4.032581 4.838053 4.697319 18 H 4.953331 5.971147 4.738975 6.126953 4.205250 19 H 5.609668 5.903016 4.809660 6.189824 3.787611 16 17 18 19 16 H 0.000000 17 H 1.798716 0.000000 18 H 2.128335 3.760663 0.000000 19 H 3.760488 5.126346 1.801716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065713 -1.660131 -1.148986 2 6 0 -0.763638 -1.575741 -0.063857 3 6 0 -1.560798 -0.351945 0.198687 4 6 0 -1.042704 0.905579 -0.404522 5 6 0 0.169970 0.765140 -1.236048 6 6 0 0.546800 -0.449049 -1.745402 7 1 0 0.477305 -2.609371 -1.480063 8 1 0 -0.993095 -2.450871 0.546346 9 6 0 -2.685389 -0.417485 0.926425 10 6 0 -1.629345 2.100284 -0.233729 11 1 0 0.602721 1.689429 -1.624843 12 1 0 1.301556 -0.521488 -2.530725 13 16 0 1.407337 0.365683 0.781216 14 8 0 2.761205 0.541055 0.376104 15 8 0 0.694950 -0.819122 1.206488 16 1 0 -2.524231 2.249584 0.351587 17 1 0 -1.261927 3.013126 -0.677476 18 1 0 -3.318320 0.434620 1.129495 19 1 0 -3.054300 -1.331334 1.370079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5113493 0.9346535 0.8603635 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 346.5835406128 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006243 0.000362 0.002272 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.424304917385E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0001 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 -0.000067278 0.000149109 -0.000126459 2 6 0.000358106 -0.003087020 0.009405425 3 6 0.000026441 -0.000216514 -0.000248083 4 6 0.000008123 -0.000149735 0.000024704 5 6 -0.000396061 0.001882274 0.005689775 6 6 0.000015713 -0.000063553 0.000046477 7 1 -0.000009032 -0.000040818 0.000015470 8 1 0.000000840 -0.000006477 0.000095848 9 6 0.000109044 0.000048923 0.000209685 10 6 0.000148474 0.000179880 0.000021260 11 1 -0.000003340 -0.000043611 0.000003168 12 1 -0.000009402 0.000032226 -0.000001160 13 16 0.000062975 -0.001857319 -0.006280768 14 8 0.000116755 0.000058747 0.000194613 15 8 -0.000092884 0.003145980 -0.008999477 16 1 -0.000016165 -0.000077748 -0.000017527 17 1 -0.000081175 -0.000019959 0.000021290 18 1 -0.000074202 0.000066755 -0.000025248 19 1 -0.000096933 -0.000001141 -0.000028994 ------------------------------------------------------------------- Cartesian Forces: Max 0.009405425 RMS 0.002169930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007431770 RMS 0.001062142 Search for a local minimum. Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 DE= -9.04D-06 DEPred=-4.41D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 5.6802D-01 1.2236D-01 Trust test= 2.05D+00 RLast= 4.08D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00815 0.00961 0.01179 0.01774 Eigenvalues --- 0.02058 0.02143 0.02193 0.02283 0.02383 Eigenvalues --- 0.03086 0.03315 0.04159 0.04427 0.05171 Eigenvalues --- 0.06070 0.08590 0.12209 0.15276 0.15670 Eigenvalues --- 0.15912 0.15959 0.15999 0.16013 0.16161 Eigenvalues --- 0.17163 0.20683 0.21905 0.22418 0.24927 Eigenvalues --- 0.25376 0.34694 0.34889 0.34957 0.35067 Eigenvalues --- 0.36015 0.37198 0.37230 0.37230 0.37362 Eigenvalues --- 0.40445 0.43425 0.44670 0.45890 0.47586 Eigenvalues --- 0.54821 0.75125 0.86539 1.038191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.02227379D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70054 -0.67954 -0.23366 0.21786 -0.00519 Iteration 1 RMS(Cart)= 0.00558568 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58585 0.00002 -0.00015 0.00037 0.00022 2.58607 R2 2.70823 0.00008 -0.00012 0.00002 -0.00011 2.70813 R3 2.05283 0.00003 0.00019 0.00003 0.00023 2.05306 R4 2.80424 -0.00050 0.00002 -0.00012 -0.00010 2.80413 R5 2.06218 -0.00001 -0.00022 0.00005 -0.00017 2.06201 R6 3.92487 0.00743 0.00000 0.00000 0.00000 3.92487 R7 2.81160 -0.00010 -0.00005 0.00004 0.00000 2.81160 R8 2.53435 -0.00008 0.00004 -0.00007 -0.00003 2.53432 R9 4.75157 0.00246 -0.00209 0.00178 -0.00030 4.75126 R10 2.79126 0.00000 0.00010 0.00001 0.00011 2.79137 R11 2.53578 0.00010 0.00063 -0.00006 0.00057 2.53635 R12 2.58810 0.00016 0.00007 -0.00018 -0.00011 2.58798 R13 2.06382 -0.00004 -0.00036 0.00004 -0.00031 2.06351 R14 4.53534 0.00575 0.00000 0.00000 0.00000 4.53534 R15 2.06286 0.00002 -0.00001 0.00002 0.00001 2.06287 R16 2.04224 -0.00003 -0.00012 0.00000 -0.00011 2.04212 R17 2.04234 -0.00002 -0.00004 -0.00002 -0.00006 2.04228 R18 2.04030 0.00000 -0.00002 0.00001 -0.00002 2.04028 R19 2.03984 0.00000 -0.00005 0.00000 -0.00005 2.03979 R20 2.69101 -0.00015 -0.00006 -0.00016 -0.00022 2.69078 R21 2.73333 0.00011 -0.00050 0.00007 -0.00043 2.73290 A1 2.07300 -0.00009 0.00058 -0.00006 0.00052 2.07352 A2 2.12376 0.00004 -0.00039 0.00006 -0.00034 2.12343 A3 2.07648 0.00006 0.00001 0.00002 0.00004 2.07651 A4 2.11384 0.00006 0.00008 -0.00040 -0.00030 2.11354 A5 2.11930 0.00003 -0.00037 0.00027 -0.00011 2.11919 A6 1.65275 0.00063 -0.00206 -0.00023 -0.00229 1.65046 A7 2.03697 -0.00002 0.00034 -0.00004 0.00029 2.03726 A8 1.66875 0.00031 0.00279 0.00039 0.00318 1.67193 A9 2.02444 0.00040 -0.00032 0.00002 -0.00028 2.02417 A10 2.10153 -0.00068 0.00004 0.00020 0.00022 2.10175 A11 2.15712 0.00027 0.00025 -0.00023 0.00001 2.15712 A12 1.57794 -0.00032 -0.00283 -0.00135 -0.00418 1.57376 A13 2.12434 -0.00078 0.00405 0.00301 0.00706 2.13140 A14 2.01946 -0.00017 0.00068 -0.00013 0.00057 2.02003 A15 2.15157 0.00011 -0.00039 0.00013 -0.00027 2.15130 A16 2.11207 0.00005 -0.00029 0.00000 -0.00030 2.11177 A17 2.11713 -0.00008 0.00006 0.00013 0.00020 2.11733 A18 2.03226 0.00009 0.00025 -0.00012 0.00013 2.03239 A19 2.10468 -0.00002 -0.00006 -0.00016 -0.00023 2.10445 A20 2.09676 0.00012 0.00005 -0.00005 0.00000 2.09676 A21 2.06623 -0.00001 0.00001 0.00017 0.00018 2.06641 A22 2.11370 -0.00010 -0.00005 -0.00013 -0.00018 2.11352 A23 2.15861 -0.00007 -0.00029 -0.00017 -0.00047 2.15814 A24 2.15353 -0.00007 -0.00042 -0.00012 -0.00054 2.15299 A25 1.97105 0.00013 0.00072 0.00029 0.00101 1.97206 A26 2.15852 -0.00005 -0.00022 -0.00015 -0.00037 2.15816 A27 2.15530 -0.00005 -0.00009 -0.00015 -0.00024 2.15505 A28 1.96930 0.00011 0.00030 0.00030 0.00061 1.96991 A29 2.28204 0.00033 0.00046 0.00090 0.00136 2.28341 A30 2.05382 0.00044 0.00289 0.00063 0.00351 2.05733 A31 1.74347 0.00078 0.00263 0.00108 0.00371 1.74717 D1 0.39826 -0.00053 -0.00223 0.00057 -0.00165 0.39660 D2 -2.92207 -0.00004 -0.00186 -0.00056 -0.00242 -2.92449 D3 -1.18533 0.00073 0.00007 -0.00019 -0.00012 -1.18545 D4 -2.89601 -0.00053 -0.00066 0.00070 0.00005 -2.89596 D5 0.06685 -0.00004 -0.00029 -0.00043 -0.00072 0.06612 D6 1.80359 0.00073 0.00164 -0.00006 0.00158 1.80517 D7 -0.00746 0.00005 0.00156 0.00101 0.00257 -0.00489 D8 3.01331 0.00010 0.00160 0.00092 0.00251 3.01582 D9 -3.00058 0.00005 0.00007 0.00088 0.00095 -2.99963 D10 0.02019 0.00010 0.00011 0.00079 0.00090 0.02109 D11 -0.40631 0.00075 -0.00037 -0.00253 -0.00290 -0.40921 D12 2.72085 0.00001 -0.00240 -0.00374 -0.00613 2.71472 D13 2.90594 0.00028 -0.00065 -0.00149 -0.00213 2.90381 D14 -0.25009 -0.00046 -0.00268 -0.00269 -0.00536 -0.25545 D15 0.94195 -0.00025 -0.00080 -0.00116 -0.00195 0.93999 D16 3.07578 -0.00006 -0.00108 -0.00086 -0.00195 3.07384 D17 0.04304 -0.00059 0.00356 0.00283 0.00639 0.04943 D18 -3.11251 -0.00071 0.00379 0.00313 0.00693 -3.10559 D19 -3.08361 0.00019 0.00566 0.00407 0.00973 -3.07388 D20 0.04402 0.00007 0.00589 0.00438 0.01027 0.05430 D21 0.93964 0.00135 0.00262 0.00139 0.00401 0.94365 D22 -2.21591 0.00123 0.00285 0.00169 0.00455 -2.21137 D23 -3.11454 0.00087 -0.00041 0.00162 0.00121 -3.11333 D24 0.02488 0.00089 0.00242 0.00016 0.00258 0.02746 D25 0.01148 0.00007 -0.00261 0.00032 -0.00229 0.00919 D26 -3.13229 0.00008 0.00023 -0.00114 -0.00091 -3.13320 D27 2.01635 -0.00096 -0.00264 0.00106 -0.00158 2.01477 D28 -1.12741 -0.00095 0.00019 -0.00040 -0.00021 -1.12762 D29 0.04117 0.00006 -0.00058 -0.00162 -0.00220 0.03898 D30 -2.24362 0.00040 -0.00076 -0.00184 -0.00260 -2.24623 D31 0.33095 0.00017 -0.00448 -0.00134 -0.00581 0.32514 D32 -3.06617 0.00010 -0.00342 -0.00200 -0.00543 -3.07160 D33 -2.79702 0.00029 -0.00471 -0.00163 -0.00634 -2.80336 D34 0.08904 0.00022 -0.00365 -0.00230 -0.00595 0.08309 D35 -0.00227 0.00008 -0.00059 0.00393 0.00334 0.00107 D36 -3.13089 0.00009 -0.00012 0.00371 0.00359 -3.12730 D37 3.12465 -0.00006 -0.00034 0.00425 0.00391 3.12856 D38 -0.00398 -0.00004 0.00014 0.00403 0.00416 0.00019 D39 -0.36459 0.00013 0.00198 -0.00065 0.00132 -0.36327 D40 2.90117 0.00007 0.00194 -0.00058 0.00135 2.90252 D41 3.04303 0.00018 0.00083 0.00004 0.00087 3.04390 D42 0.02561 0.00012 0.00079 0.00011 0.00090 0.02650 D43 -1.92923 -0.00004 0.00079 0.00231 0.00311 -1.92613 D44 -2.51353 0.00030 0.00000 0.00222 0.00221 -2.51132 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.026289 0.001800 NO RMS Displacement 0.005585 0.001200 NO Predicted change in Energy=-3.117839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904125 -1.222073 0.250833 2 6 0 -1.628336 -1.633263 -0.024929 3 6 0 -0.470019 -0.729321 0.182690 4 6 0 -0.769696 0.727939 0.167477 5 6 0 -2.193740 1.088418 0.012342 6 6 0 -3.188977 0.182335 0.265427 7 1 0 -3.727895 -1.926934 0.320896 8 1 0 -1.402372 -2.677887 -0.244819 9 6 0 0.755640 -1.232720 0.389845 10 6 0 0.172437 1.674620 0.300229 11 1 0 -2.419751 2.153682 -0.068368 12 1 0 -4.228337 0.500210 0.367084 13 16 0 -2.040619 0.366207 -2.271288 14 8 0 -3.206486 0.921589 -2.871119 15 8 0 -1.677517 -1.008082 -2.004944 16 1 0 1.222790 1.459708 0.427741 17 1 0 -0.042573 2.732398 0.302471 18 1 0 1.630025 -0.624312 0.571732 19 1 0 0.970366 -2.291900 0.392646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368488 0.000000 3 C 2.484415 1.483884 0.000000 4 C 2.892280 2.519832 1.487832 0.000000 5 C 2.428969 2.780039 2.510858 1.477131 0.000000 6 C 1.433078 2.411701 2.868919 2.481975 1.369502 7 H 1.086433 2.148020 3.473778 3.977792 3.397232 8 H 2.149495 1.091170 2.202034 3.488541 3.857130 9 C 3.662420 2.452716 1.341106 2.494049 3.772139 10 C 4.225932 3.780290 2.491084 1.342178 2.454649 11 H 3.425233 3.869002 3.489440 2.193411 1.091962 12 H 2.175617 3.386057 3.958623 3.471873 2.147421 13 S 3.103122 3.035455 3.112711 2.773746 2.400000 14 O 3.799117 4.137466 4.420351 3.899809 3.060692 15 O 2.576604 2.076952 2.514260 2.925290 2.954868 16 H 4.924903 4.230874 2.778039 2.138509 3.461660 17 H 4.881494 4.656268 3.490066 2.136537 2.722933 18 H 4.584628 3.462788 2.138356 2.784001 4.227001 19 H 4.021979 2.713194 2.135519 3.492555 4.645723 6 7 8 9 10 6 C 0.000000 7 H 2.177734 0.000000 8 H 3.410745 2.508391 0.000000 9 C 4.192597 4.537486 2.673635 0.000000 10 C 3.677938 5.308880 4.660624 2.966611 0.000000 11 H 2.142274 4.302812 4.940674 4.664846 2.661729 12 H 1.091626 2.478629 4.296604 5.276703 4.555274 13 S 2.790601 3.850300 3.712202 4.178188 3.636242 14 O 3.222533 4.309861 4.807131 5.565373 4.694850 15 O 2.975935 3.233863 2.441719 3.421364 3.991621 16 H 4.595837 5.999170 4.946059 2.732916 1.079670 17 H 4.050192 5.940650 5.605334 4.045607 1.079412 18 H 4.895639 5.519697 3.752247 1.080644 2.735574 19 H 4.841297 4.712961 2.487012 1.080730 4.047038 11 12 13 14 15 11 H 0.000000 12 H 2.488889 0.000000 13 S 2.862108 3.430025 0.000000 14 O 3.161078 3.421651 1.423901 0.000000 15 O 3.781268 3.795806 1.446186 2.609911 0.000000 16 H 3.741100 5.535260 4.373823 5.548921 4.518819 17 H 2.474553 4.744203 4.026820 4.833327 4.689179 18 H 4.952541 5.968822 4.747369 6.134727 4.210270 19 H 5.609690 5.901105 4.819554 6.198771 3.795775 16 17 18 19 16 H 0.000000 17 H 1.799049 0.000000 18 H 2.128312 3.759999 0.000000 19 H 3.760254 5.126183 1.802241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062516 -1.668395 -1.135932 2 6 0 -0.768504 -1.575129 -0.052665 3 6 0 -1.563556 -0.347944 0.199963 4 6 0 -1.039423 0.904766 -0.408022 5 6 0 0.171516 0.755864 -1.240711 6 6 0 0.545592 -0.462693 -1.741434 7 1 0 0.472672 -2.620898 -1.459732 8 1 0 -1.001092 -2.445838 0.562494 9 6 0 -2.693298 -0.407015 0.920212 10 6 0 -1.619450 2.103388 -0.239750 11 1 0 0.605316 1.676208 -1.637153 12 1 0 1.299731 -0.542148 -2.526679 13 16 0 1.409807 0.368662 0.778375 14 8 0 2.763932 0.536884 0.371510 15 8 0 0.691826 -0.809975 1.210548 16 1 0 -2.510837 2.259335 0.349146 17 1 0 -1.249534 3.012228 -0.689528 18 1 0 -3.324981 0.447971 1.114550 19 1 0 -3.066597 -1.317771 1.366474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5134881 0.9344959 0.8593178 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 346.5881433790 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002998 0.000207 0.001293 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423840143333E-02 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0001 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 -0.000018766 -0.000003956 0.000028164 2 6 0.000184029 -0.002954356 0.009360257 3 6 -0.000081399 -0.000140905 -0.000099429 4 6 0.000249472 0.000181524 0.000039829 5 6 -0.000282176 0.001803539 0.005777593 6 6 -0.000042286 -0.000093276 0.000016980 7 1 0.000021023 0.000005357 -0.000005341 8 1 0.000015633 -0.000004252 0.000016129 9 6 0.000046960 0.000049624 0.000031426 10 6 -0.000095704 -0.000092795 0.000022554 11 1 0.000005717 0.000040314 -0.000027804 12 1 -0.000015994 0.000013245 0.000005832 13 16 0.000115849 -0.001769877 -0.006150229 14 8 0.000075294 0.000043760 0.000161314 15 8 -0.000048733 0.002959751 -0.009186127 16 1 -0.000028591 -0.000045881 0.000042035 17 1 -0.000044012 -0.000021133 -0.000053974 18 1 -0.000022814 0.000029068 0.000011381 19 1 -0.000033506 0.000000248 0.000009410 ------------------------------------------------------------------- Cartesian Forces: Max 0.009360257 RMS 0.002166035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007445911 RMS 0.001063746 Search for a local minimum. Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 18 DE= -4.65D-06 DEPred=-3.12D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.6802D-01 8.4711D-02 Trust test= 1.49D+00 RLast= 2.82D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00929 0.00996 0.01193 0.01659 Eigenvalues --- 0.02009 0.02150 0.02180 0.02241 0.02355 Eigenvalues --- 0.02974 0.03338 0.04014 0.04396 0.04682 Eigenvalues --- 0.05971 0.08531 0.12169 0.14731 0.15604 Eigenvalues --- 0.15815 0.15934 0.15998 0.16003 0.16118 Eigenvalues --- 0.17209 0.20229 0.21115 0.22245 0.23930 Eigenvalues --- 0.24943 0.34844 0.34891 0.34957 0.35052 Eigenvalues --- 0.35965 0.37198 0.37230 0.37233 0.37376 Eigenvalues --- 0.40481 0.43425 0.44704 0.46150 0.47627 Eigenvalues --- 0.53548 0.75108 0.89195 1.049281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.20696886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02754 0.66797 -1.25042 0.59650 -0.04159 Iteration 1 RMS(Cart)= 0.00222199 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58607 -0.00007 -0.00025 0.00039 0.00013 2.58620 R2 2.70813 0.00010 -0.00024 0.00013 -0.00012 2.70801 R3 2.05306 -0.00002 0.00008 -0.00001 0.00007 2.05313 R4 2.80413 -0.00046 -0.00010 -0.00004 -0.00014 2.80400 R5 2.06201 0.00000 -0.00016 0.00009 -0.00007 2.06195 R6 3.92487 0.00745 0.00000 0.00000 0.00000 3.92487 R7 2.81160 -0.00008 -0.00013 0.00013 0.00001 2.81161 R8 2.53432 -0.00003 -0.00002 0.00007 0.00005 2.53438 R9 4.75126 0.00247 -0.00142 0.00110 -0.00032 4.75094 R10 2.79137 -0.00005 0.00006 0.00000 0.00006 2.79143 R11 2.53635 -0.00023 0.00037 -0.00028 0.00009 2.53644 R12 2.58798 0.00027 0.00030 -0.00019 0.00011 2.58809 R13 2.06351 0.00004 -0.00018 0.00011 -0.00008 2.06343 R14 4.53534 0.00577 0.00000 0.00000 0.00000 4.53534 R15 2.06287 0.00002 0.00007 -0.00002 0.00005 2.06293 R16 2.04212 0.00000 -0.00007 0.00003 -0.00005 2.04207 R17 2.04228 -0.00001 -0.00002 -0.00001 -0.00003 2.04225 R18 2.04028 -0.00001 0.00000 -0.00001 -0.00001 2.04027 R19 2.03979 -0.00001 -0.00001 -0.00002 -0.00002 2.03977 R20 2.69078 -0.00011 -0.00024 -0.00005 -0.00029 2.69049 R21 2.73290 0.00015 -0.00001 -0.00003 -0.00004 2.73286 A1 2.07352 -0.00012 0.00032 -0.00014 0.00018 2.07370 A2 2.12343 0.00006 -0.00034 0.00014 -0.00020 2.12322 A3 2.07651 0.00006 0.00015 -0.00004 0.00010 2.07662 A4 2.11354 0.00007 0.00018 -0.00035 -0.00016 2.11339 A5 2.11919 0.00003 -0.00023 0.00023 0.00000 2.11919 A6 1.65046 0.00076 -0.00128 0.00022 -0.00106 1.64941 A7 2.03726 -0.00003 0.00010 -0.00004 0.00005 2.03732 A8 1.67193 0.00019 0.00164 0.00017 0.00182 1.67375 A9 2.02417 0.00043 -0.00001 0.00002 0.00003 2.02420 A10 2.10175 -0.00068 0.00016 0.00015 0.00029 2.10204 A11 2.15712 0.00024 -0.00017 -0.00017 -0.00035 2.15677 A12 1.57376 -0.00023 -0.00051 -0.00097 -0.00148 1.57228 A13 2.13140 -0.00088 0.00166 0.00163 0.00329 2.13469 A14 2.02003 -0.00021 0.00020 -0.00016 0.00008 2.02011 A15 2.15130 0.00012 -0.00003 0.00011 0.00007 2.15137 A16 2.11177 0.00009 -0.00019 0.00005 -0.00015 2.11162 A17 2.11733 -0.00008 -0.00020 0.00016 -0.00002 2.11730 A18 2.03239 0.00006 0.00015 -0.00011 0.00003 2.03242 A19 2.10445 0.00000 0.00016 -0.00016 -0.00001 2.10445 A20 2.09676 0.00013 -0.00004 0.00000 -0.00003 2.09673 A21 2.06641 -0.00004 0.00004 0.00012 0.00015 2.06656 A22 2.11352 -0.00008 -0.00004 -0.00010 -0.00014 2.11338 A23 2.15814 -0.00003 -0.00040 0.00001 -0.00039 2.15775 A24 2.15299 -0.00002 -0.00045 0.00008 -0.00036 2.15263 A25 1.97206 0.00005 0.00084 -0.00009 0.00075 1.97281 A26 2.15816 -0.00003 -0.00031 -0.00001 -0.00032 2.15783 A27 2.15505 -0.00004 -0.00028 -0.00004 -0.00032 2.15473 A28 1.96991 0.00007 0.00060 0.00005 0.00065 1.97055 A29 2.28341 0.00024 0.00074 0.00075 0.00149 2.28490 A30 2.05733 0.00028 0.00168 0.00022 0.00189 2.05922 A31 1.74717 0.00064 0.00160 0.00114 0.00274 1.74991 D1 0.39660 -0.00049 -0.00131 0.00081 -0.00050 0.39611 D2 -2.92449 -0.00002 -0.00096 -0.00024 -0.00121 -2.92570 D3 -1.18545 0.00070 0.00013 0.00015 0.00028 -1.18517 D4 -2.89596 -0.00051 -0.00034 0.00050 0.00016 -2.89580 D5 0.06612 -0.00004 0.00000 -0.00055 -0.00055 0.06557 D6 1.80517 0.00068 0.00110 -0.00017 0.00093 1.80610 D7 -0.00489 0.00002 0.00050 0.00043 0.00093 -0.00396 D8 3.01582 0.00008 0.00017 0.00057 0.00074 3.01656 D9 -2.99963 0.00004 -0.00040 0.00071 0.00032 -2.99931 D10 0.02109 0.00010 -0.00073 0.00086 0.00013 0.02122 D11 -0.40921 0.00071 0.00141 -0.00218 -0.00077 -0.40997 D12 2.71472 0.00000 -0.00033 -0.00243 -0.00276 2.71196 D13 2.90381 0.00026 0.00112 -0.00120 -0.00008 2.90373 D14 -0.25545 -0.00046 -0.00063 -0.00145 -0.00208 -0.25753 D15 0.93999 -0.00024 -0.00050 -0.00208 -0.00257 0.93742 D16 3.07384 -0.00005 -0.00069 -0.00178 -0.00247 3.07137 D17 0.04943 -0.00060 -0.00065 0.00222 0.00157 0.05099 D18 -3.10559 -0.00072 -0.00127 0.00242 0.00115 -3.10444 D19 -3.07388 0.00015 0.00115 0.00247 0.00362 -3.07025 D20 0.05430 0.00003 0.00053 0.00268 0.00320 0.05750 D21 0.94365 0.00139 -0.00050 0.00124 0.00075 0.94439 D22 -2.21137 0.00127 -0.00112 0.00145 0.00033 -2.21104 D23 -3.11333 0.00086 0.00090 -0.00046 0.00044 -3.11290 D24 0.02746 0.00085 0.00117 0.00034 0.00152 0.02898 D25 0.00919 0.00009 -0.00098 -0.00073 -0.00171 0.00748 D26 -3.13320 0.00008 -0.00071 0.00008 -0.00063 -3.13383 D27 2.01477 -0.00093 -0.00026 -0.00074 -0.00100 2.01377 D28 -1.12762 -0.00095 0.00001 0.00007 0.00008 -1.12754 D29 0.03898 0.00000 0.00024 -0.00215 -0.00191 0.03706 D30 -2.24623 0.00037 0.00001 -0.00203 -0.00203 -2.24825 D31 0.32514 0.00018 -0.00018 -0.00103 -0.00121 0.32393 D32 -3.07160 0.00011 0.00031 -0.00151 -0.00120 -3.07280 D33 -2.80336 0.00030 0.00043 -0.00123 -0.00080 -2.80416 D34 0.08309 0.00023 0.00091 -0.00171 -0.00080 0.08229 D35 0.00107 0.00003 -0.00054 -0.00193 -0.00247 -0.00140 D36 -3.12730 0.00002 -0.00059 -0.00185 -0.00244 -3.12974 D37 3.12856 -0.00010 -0.00120 -0.00171 -0.00291 3.12565 D38 0.00019 -0.00011 -0.00124 -0.00164 -0.00288 -0.00269 D39 -0.36327 0.00012 0.00030 -0.00035 -0.00005 -0.36332 D40 2.90252 0.00005 0.00064 -0.00052 0.00012 2.90264 D41 3.04390 0.00018 -0.00020 0.00014 -0.00006 3.04384 D42 0.02650 0.00011 0.00014 -0.00003 0.00011 0.02662 D43 -1.92613 -0.00006 0.00235 0.00224 0.00460 -1.92153 D44 -2.51132 0.00029 0.00183 0.00177 0.00359 -2.50773 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009537 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-1.629464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903518 -1.222426 0.249276 2 6 0 -1.627615 -1.633649 -0.026263 3 6 0 -0.469471 -0.729803 0.182212 4 6 0 -0.768995 0.727490 0.166558 5 6 0 -2.193110 1.088178 0.012241 6 6 0 -3.188322 0.181913 0.265074 7 1 0 -3.727251 -1.927435 0.318849 8 1 0 -1.401599 -2.678279 -0.245899 9 6 0 0.755751 -1.232926 0.392778 10 6 0 0.173245 1.674215 0.298707 11 1 0 -2.419112 2.153468 -0.067609 12 1 0 -4.227628 0.499894 0.367242 13 16 0 -2.043674 0.367935 -2.272255 14 8 0 -3.211533 0.922618 -2.868485 15 8 0 -1.677570 -1.005416 -2.005292 16 1 0 1.223274 1.458931 0.428201 17 1 0 -0.041802 2.731974 0.298398 18 1 0 1.629473 -0.623940 0.575765 19 1 0 0.970268 -2.292128 0.396445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368559 0.000000 3 C 2.484303 1.483812 0.000000 4 C 2.892266 2.519799 1.487838 0.000000 5 C 2.428942 2.780218 2.510951 1.477164 0.000000 6 C 1.433015 2.411835 2.868840 2.482036 1.369558 7 H 1.086468 2.147995 3.473633 3.977826 3.397281 8 H 2.149527 1.091135 2.201977 3.488491 3.857373 9 C 3.662097 2.452878 1.341134 2.493844 3.772017 10 C 4.226044 3.780300 2.491175 1.342225 2.454616 11 H 3.425161 3.869164 3.489521 2.193430 1.091923 12 H 2.175677 3.386284 3.958552 3.471919 2.147411 13 S 3.102692 3.037091 3.115694 2.775229 2.400000 14 O 3.796909 4.137816 4.422234 3.900712 3.059931 15 O 2.575484 2.076952 2.514088 2.923252 2.952855 16 H 4.924643 4.230622 2.777850 2.138364 3.461526 17 H 4.881507 4.656058 3.490028 2.136387 2.722513 18 H 4.583971 3.462741 2.138143 2.783246 4.226233 19 H 4.021460 2.713166 2.135323 3.492273 4.645540 6 7 8 9 10 6 C 0.000000 7 H 2.177771 0.000000 8 H 3.410890 2.508259 0.000000 9 C 4.192110 4.537082 2.674157 0.000000 10 C 3.678074 5.309064 4.660572 2.966417 0.000000 11 H 2.142286 4.302830 4.940941 4.664695 2.661614 12 H 1.091654 2.478839 4.296879 5.276115 4.555372 13 S 2.789777 3.849282 3.714538 4.183532 3.637437 14 O 3.219996 4.306724 4.808355 5.569700 4.696034 15 O 2.974337 3.233101 2.443378 3.423968 3.989280 16 H 4.595603 5.998928 4.945794 2.732385 1.079665 17 H 4.050248 5.940795 5.605011 4.045421 1.079398 18 H 4.894596 5.519021 3.752711 1.080619 2.734753 19 H 4.840661 4.712293 2.487463 1.080712 4.046810 11 12 13 14 15 11 H 0.000000 12 H 2.488802 0.000000 13 S 2.861738 3.428413 0.000000 14 O 3.160353 3.417759 1.423748 0.000000 15 O 3.779292 3.794427 1.446165 2.610643 0.000000 16 H 3.741014 5.534963 4.376721 5.551873 4.517720 17 H 2.473910 4.744267 4.025472 4.832195 4.685169 18 H 4.951663 5.967589 4.752582 6.139221 4.212352 19 H 5.609506 5.900370 4.825115 6.203372 3.799344 16 17 18 19 16 H 0.000000 17 H 1.799418 0.000000 18 H 2.127234 3.759289 0.000000 19 H 3.759716 5.125963 1.802653 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062509 -1.668678 -1.133694 2 6 0 -0.769529 -1.574963 -0.051158 3 6 0 -1.564713 -0.347653 0.200024 4 6 0 -1.039408 0.904901 -0.407284 5 6 0 0.171658 0.755491 -1.239755 6 6 0 0.545712 -0.463410 -1.739808 7 1 0 0.472774 -2.621461 -1.456650 8 1 0 -1.003154 -2.445522 0.563758 9 6 0 -2.696885 -0.406417 0.916526 10 6 0 -1.618736 2.103923 -0.239077 11 1 0 0.605580 1.675552 -1.636612 12 1 0 1.300061 -0.543199 -2.524856 13 16 0 1.411904 0.368604 0.778191 14 8 0 2.765358 0.534501 0.368679 15 8 0 0.690702 -0.807818 1.210961 16 1 0 -2.511641 2.259646 0.347564 17 1 0 -1.246403 3.012788 -0.686775 18 1 0 -3.328475 0.449048 1.108905 19 1 0 -3.071324 -1.317150 1.361834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5152439 0.9340041 0.8585267 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 346.5870780131 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 0.000068 0.000225 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423633879245E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0001 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 0.000016433 -0.000086626 0.000092996 2 6 0.000119898 -0.002894389 0.009337813 3 6 -0.000072040 -0.000075361 0.000096682 4 6 0.000220409 0.000224815 0.000023662 5 6 -0.000282493 0.001759176 0.005721896 6 6 -0.000032278 -0.000036333 -0.000005135 7 1 0.000024689 0.000025013 -0.000010368 8 1 0.000013458 0.000000951 -0.000031480 9 6 -0.000024910 0.000036598 -0.000102624 10 6 -0.000159565 -0.000161891 0.000009723 11 1 0.000003595 0.000057580 -0.000019834 12 1 -0.000005605 0.000000055 0.000015399 13 16 0.000284209 -0.001814512 -0.005955210 14 8 -0.000003104 0.000029310 0.000083808 15 8 -0.000098150 0.002955998 -0.009313461 16 1 -0.000012485 -0.000006012 -0.000021502 17 1 -0.000010448 -0.000013674 0.000008193 18 1 0.000006963 -0.000006659 0.000039156 19 1 0.000011424 0.000005960 0.000030286 ------------------------------------------------------------------- Cartesian Forces: Max 0.009337813 RMS 0.002160442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007454952 RMS 0.001063962 Search for a local minimum. Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.06D-06 DEPred=-1.63D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.6802D-01 3.9357D-02 Trust test= 1.27D+00 RLast= 1.31D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00966 0.01124 0.01224 0.01447 Eigenvalues --- 0.01948 0.02146 0.02179 0.02252 0.02357 Eigenvalues --- 0.02757 0.03528 0.03901 0.04284 0.04554 Eigenvalues --- 0.05618 0.09116 0.12127 0.15078 0.15580 Eigenvalues --- 0.15774 0.15934 0.15998 0.16003 0.16110 Eigenvalues --- 0.17072 0.18986 0.20865 0.22145 0.23302 Eigenvalues --- 0.24943 0.34889 0.34919 0.34970 0.35082 Eigenvalues --- 0.35914 0.37197 0.37230 0.37235 0.37339 Eigenvalues --- 0.40488 0.43426 0.44719 0.46238 0.47662 Eigenvalues --- 0.53140 0.75463 0.92489 1.012601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.75656467D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31310 0.01730 -0.69223 0.37728 -0.01544 Iteration 1 RMS(Cart)= 0.00143068 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 -0.00011 0.00023 -0.00033 -0.00011 2.58609 R2 2.70801 0.00012 -0.00003 -0.00004 -0.00008 2.70792 R3 2.05313 -0.00004 0.00003 -0.00012 -0.00009 2.05304 R4 2.80400 -0.00043 -0.00009 -0.00003 -0.00012 2.80388 R5 2.06195 0.00001 0.00002 -0.00004 -0.00002 2.06193 R6 3.92487 0.00745 0.00000 0.00000 0.00000 3.92487 R7 2.81161 -0.00005 0.00001 0.00001 0.00002 2.81163 R8 2.53438 -0.00002 0.00002 -0.00003 -0.00001 2.53437 R9 4.75094 0.00244 -0.00010 0.00041 0.00031 4.75125 R10 2.79143 -0.00006 0.00002 -0.00003 -0.00001 2.79143 R11 2.53644 -0.00026 -0.00007 -0.00012 -0.00019 2.53625 R12 2.58809 0.00023 -0.00003 0.00026 0.00023 2.58832 R13 2.06343 0.00006 0.00000 0.00013 0.00012 2.06356 R14 4.53534 0.00578 0.00000 0.00000 0.00000 4.53534 R15 2.06293 0.00001 0.00004 0.00000 0.00004 2.06297 R16 2.04207 0.00001 -0.00001 0.00002 0.00001 2.04208 R17 2.04225 0.00000 -0.00001 -0.00001 -0.00002 2.04223 R18 2.04027 -0.00001 0.00000 -0.00001 -0.00001 2.04026 R19 2.03977 -0.00001 0.00000 -0.00001 -0.00001 2.03976 R20 2.69049 -0.00002 -0.00018 0.00002 -0.00017 2.69033 R21 2.73286 0.00004 0.00014 -0.00006 0.00008 2.73293 A1 2.07370 -0.00012 0.00001 -0.00014 -0.00012 2.07358 A2 2.12322 0.00007 -0.00005 0.00003 -0.00002 2.12321 A3 2.07662 0.00004 0.00006 0.00004 0.00011 2.07672 A4 2.11339 0.00007 -0.00008 -0.00006 -0.00014 2.11324 A5 2.11919 0.00002 0.00010 -0.00004 0.00006 2.11924 A6 1.64941 0.00085 -0.00024 0.00040 0.00015 1.64956 A7 2.03732 -0.00002 -0.00006 0.00004 -0.00003 2.03729 A8 1.67375 0.00013 0.00054 -0.00025 0.00030 1.67404 A9 2.02420 0.00041 0.00010 0.00000 0.00010 2.02430 A10 2.10204 -0.00071 0.00017 0.00008 0.00025 2.10228 A11 2.15677 0.00029 -0.00028 -0.00008 -0.00036 2.15641 A12 1.57228 -0.00021 0.00025 -0.00073 -0.00049 1.57179 A13 2.13469 -0.00097 0.00049 0.00079 0.00127 2.13597 A14 2.02011 -0.00020 -0.00007 -0.00018 -0.00024 2.01987 A15 2.15137 0.00011 0.00015 0.00006 0.00020 2.15157 A16 2.11162 0.00009 -0.00008 0.00012 0.00003 2.11166 A17 2.11730 -0.00008 -0.00014 0.00005 -0.00007 2.11723 A18 2.03242 0.00006 0.00000 -0.00006 -0.00006 2.03236 A19 2.10445 0.00000 0.00000 0.00009 0.00009 2.10454 A20 2.09673 0.00013 -0.00003 0.00001 -0.00002 2.09671 A21 2.06656 -0.00005 0.00014 -0.00010 0.00004 2.06660 A22 2.11338 -0.00007 -0.00011 0.00008 -0.00003 2.11335 A23 2.15775 0.00000 -0.00021 0.00008 -0.00014 2.15761 A24 2.15263 0.00002 -0.00018 0.00013 -0.00005 2.15257 A25 1.97281 -0.00002 0.00040 -0.00021 0.00019 1.97300 A26 2.15783 0.00000 -0.00019 0.00005 -0.00014 2.15769 A27 2.15473 -0.00001 -0.00022 0.00005 -0.00017 2.15457 A28 1.97055 0.00001 0.00041 -0.00010 0.00030 1.97086 A29 2.28490 0.00010 0.00082 0.00023 0.00105 2.28594 A30 2.05922 0.00019 0.00043 0.00022 0.00065 2.05988 A31 1.74991 0.00055 0.00104 0.00061 0.00166 1.75157 D1 0.39611 -0.00046 -0.00001 0.00072 0.00071 0.39682 D2 -2.92570 0.00000 -0.00034 0.00032 -0.00002 -2.92572 D3 -1.18517 0.00070 0.00017 0.00027 0.00044 -1.18473 D4 -2.89580 -0.00050 0.00020 0.00025 0.00045 -2.89535 D5 0.06557 -0.00003 -0.00012 -0.00016 -0.00028 0.06529 D6 1.80610 0.00067 0.00038 -0.00020 0.00018 1.80628 D7 -0.00396 0.00001 0.00007 0.00015 0.00022 -0.00375 D8 3.01656 0.00008 -0.00002 0.00008 0.00006 3.01662 D9 -2.99931 0.00005 -0.00014 0.00062 0.00048 -2.99883 D10 0.02122 0.00011 -0.00022 0.00054 0.00033 0.02154 D11 -0.40997 0.00069 0.00058 -0.00171 -0.00113 -0.41111 D12 2.71196 0.00001 -0.00024 -0.00149 -0.00173 2.71023 D13 2.90373 0.00024 0.00087 -0.00132 -0.00045 2.90328 D14 -0.25753 -0.00044 0.00006 -0.00110 -0.00104 -0.25857 D15 0.93742 -0.00023 -0.00147 -0.00084 -0.00231 0.93511 D16 3.07137 -0.00003 -0.00133 -0.00085 -0.00218 3.06919 D17 0.05099 -0.00059 -0.00111 0.00168 0.00056 0.05156 D18 -3.10444 -0.00071 -0.00160 0.00165 0.00005 -3.10439 D19 -3.07025 0.00013 -0.00027 0.00145 0.00117 -3.06908 D20 0.05750 0.00001 -0.00076 0.00142 0.00066 0.05816 D21 0.94439 0.00143 -0.00097 0.00108 0.00011 0.94450 D22 -2.21104 0.00131 -0.00146 0.00106 -0.00040 -2.21144 D23 -3.11290 0.00086 0.00031 0.00073 0.00104 -3.11185 D24 0.02898 0.00082 0.00029 -0.00010 0.00019 0.02917 D25 0.00748 0.00012 -0.00056 0.00097 0.00041 0.00789 D26 -3.13383 0.00008 -0.00059 0.00014 -0.00045 -3.13428 D27 2.01377 -0.00091 0.00004 0.00055 0.00058 2.01435 D28 -1.12754 -0.00095 0.00001 -0.00028 -0.00027 -1.12782 D29 0.03706 0.00002 -0.00072 -0.00112 -0.00184 0.03522 D30 -2.24825 0.00036 -0.00081 -0.00084 -0.00166 -2.24991 D31 0.32393 0.00019 0.00126 -0.00095 0.00032 0.32425 D32 -3.07280 0.00011 0.00070 -0.00057 0.00012 -3.07268 D33 -2.80416 0.00031 0.00174 -0.00092 0.00081 -2.80335 D34 0.08229 0.00022 0.00117 -0.00055 0.00062 0.08291 D35 -0.00140 0.00008 0.00080 0.00050 0.00129 -0.00011 D36 -3.12974 0.00007 0.00071 0.00040 0.00111 -3.12863 D37 3.12565 -0.00005 0.00028 0.00047 0.00075 3.12640 D38 -0.00269 -0.00006 0.00020 0.00037 0.00057 -0.00212 D39 -0.36332 0.00010 -0.00072 -0.00005 -0.00077 -0.36409 D40 2.90264 0.00004 -0.00066 0.00004 -0.00062 2.90202 D41 3.04384 0.00018 -0.00013 -0.00042 -0.00055 3.04329 D42 0.02662 0.00011 -0.00006 -0.00033 -0.00039 0.02622 D43 -1.92153 -0.00010 0.00276 0.00164 0.00440 -1.91713 D44 -2.50773 0.00026 0.00225 0.00141 0.00366 -2.50407 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007927 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-6.662520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903109 -1.222434 0.248675 2 6 0 -1.627331 -1.633600 -0.027243 3 6 0 -0.469230 -0.729970 0.181952 4 6 0 -0.768353 0.727415 0.166003 5 6 0 -2.192430 1.088117 0.011415 6 6 0 -3.187736 0.181895 0.264690 7 1 0 -3.726818 -1.927413 0.318129 8 1 0 -1.401307 -2.678178 -0.247063 9 6 0 0.755763 -1.232977 0.394102 10 6 0 0.173796 1.674018 0.298657 11 1 0 -2.418321 2.153469 -0.068799 12 1 0 -4.226982 0.500034 0.367220 13 16 0 -2.045866 0.368224 -2.273377 14 8 0 -3.215728 0.922096 -2.866214 15 8 0 -1.677192 -1.004394 -2.005965 16 1 0 1.223839 1.458550 0.427686 17 1 0 -0.041471 2.731729 0.299078 18 1 0 1.629044 -0.623795 0.578565 19 1 0 0.970242 -2.292172 0.398435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368502 0.000000 3 C 2.484098 1.483748 0.000000 4 C 2.892391 2.519837 1.487851 0.000000 5 C 2.428993 2.780032 2.510766 1.477159 0.000000 6 C 1.432972 2.411662 2.868557 2.482085 1.369679 7 H 1.086423 2.147895 3.473369 3.977910 3.397329 8 H 2.149502 1.091124 2.201894 3.488455 3.857158 9 C 3.661776 2.452991 1.341131 2.493611 3.771707 10 C 4.226024 3.780292 2.491237 1.342125 2.454549 11 H 3.425279 3.869017 3.489420 2.193435 1.091987 12 H 2.175682 3.386176 3.958275 3.471931 2.147520 13 S 3.102548 3.037695 3.117764 2.776982 2.400000 14 O 3.794637 4.136949 4.423109 3.901524 3.058668 15 O 2.575619 2.076951 2.514251 2.922772 2.951931 16 H 4.924573 4.230546 2.777857 2.138192 3.461415 17 H 4.881283 4.655914 3.489994 2.136198 2.722285 18 H 4.583405 3.462757 2.138066 2.782712 4.225632 19 H 4.021146 2.713356 2.135280 3.492083 4.645281 6 7 8 9 10 6 C 0.000000 7 H 2.177761 0.000000 8 H 3.410754 2.508205 0.000000 9 C 4.191634 4.536689 2.674444 0.000000 10 C 3.677973 5.308999 4.660512 2.966213 0.000000 11 H 2.142504 4.302962 4.940741 4.664452 2.661572 12 H 1.091676 2.478926 4.296838 5.275586 4.555193 13 S 2.789331 3.848565 3.715101 4.186695 3.639691 14 O 3.217335 4.303598 4.807708 5.571960 4.697943 15 O 2.974037 3.233318 2.443645 3.425177 3.988901 16 H 4.595477 5.998812 4.945624 2.732132 1.079660 17 H 4.049917 5.940518 5.604866 4.045184 1.079394 18 H 4.893774 5.518378 3.753022 1.080624 2.734235 19 H 4.840215 4.711886 2.487953 1.080701 4.046598 11 12 13 14 15 11 H 0.000000 12 H 2.489019 0.000000 13 S 2.861116 3.427447 0.000000 14 O 3.158745 3.414069 1.423660 0.000000 15 O 3.778093 3.794304 1.446205 2.611223 0.000000 16 H 3.740954 5.534786 4.378986 5.554036 4.517159 17 H 2.473688 4.743797 4.027565 4.834227 4.684808 18 H 4.951105 5.966632 4.756326 6.142320 4.213768 19 H 5.609313 5.899876 4.828374 6.205788 3.801107 16 17 18 19 16 H 0.000000 17 H 1.799593 0.000000 18 H 2.126762 3.758760 0.000000 19 H 3.759400 5.125722 1.802761 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063182 -1.667145 -1.134612 2 6 0 -0.768962 -1.574859 -0.052106 3 6 0 -1.565191 -0.348409 0.199584 4 6 0 -1.040204 0.905251 -0.405745 5 6 0 0.171394 0.757246 -1.237684 6 6 0 0.545892 -0.461013 -1.739299 7 1 0 0.474000 -2.619377 -1.458336 8 1 0 -1.002372 -2.446097 0.561909 9 6 0 -2.698465 -0.408502 0.914224 10 6 0 -1.620340 2.103677 -0.236871 11 1 0 0.605293 1.678030 -1.633063 12 1 0 1.300328 -0.539541 -2.524421 13 16 0 1.413358 0.368010 0.778755 14 8 0 2.765981 0.533060 0.366472 15 8 0 0.690416 -0.807611 1.210935 16 1 0 -2.513276 2.258312 0.350001 17 1 0 -1.248505 3.012967 -0.684109 18 1 0 -3.331060 0.446397 1.105850 19 1 0 -3.073140 -1.319928 1.357885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5163751 0.9335752 0.8580501 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 346.5850156962 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000498 -0.000005 -0.000107 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423537525614E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0001 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 -0.000044190 -0.000051348 0.000089027 2 6 0.000216200 -0.002940589 0.009323110 3 6 -0.000009419 -0.000013879 0.000077594 4 6 0.000065172 0.000118326 0.000005329 5 6 -0.000367314 0.001748963 0.005738921 6 6 0.000012094 0.000057274 -0.000016113 7 1 0.000000044 0.000015289 -0.000001367 8 1 0.000012995 -0.000004070 -0.000051551 9 6 -0.000046519 0.000003899 -0.000059621 10 6 -0.000091058 -0.000101070 -0.000005758 11 1 -0.000003373 0.000019532 -0.000000537 12 1 0.000006469 -0.000000588 0.000007253 13 16 0.000408958 -0.001855625 -0.005794393 14 8 -0.000047353 0.000007936 0.000020668 15 8 -0.000167893 0.002997364 -0.009353923 16 1 -0.000004193 0.000014356 0.000000819 17 1 0.000013806 -0.000002907 -0.000006889 18 1 0.000019545 -0.000018541 0.000011014 19 1 0.000026029 0.000005678 0.000016416 ------------------------------------------------------------------- Cartesian Forces: Max 0.009353923 RMS 0.002158259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007438217 RMS 0.001060806 Search for a local minimum. Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -9.64D-07 DEPred=-6.66D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.58D-03 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00956 0.01035 0.01185 0.01420 Eigenvalues --- 0.01930 0.02145 0.02179 0.02263 0.02315 Eigenvalues --- 0.02625 0.03433 0.03669 0.04232 0.04438 Eigenvalues --- 0.05590 0.08869 0.12095 0.15385 0.15722 Eigenvalues --- 0.15903 0.15990 0.15999 0.16030 0.16103 Eigenvalues --- 0.17086 0.20224 0.20736 0.22337 0.23360 Eigenvalues --- 0.24944 0.34749 0.34899 0.34963 0.35072 Eigenvalues --- 0.36059 0.37199 0.37229 0.37231 0.37420 Eigenvalues --- 0.40567 0.43428 0.44740 0.46473 0.48236 Eigenvalues --- 0.54382 0.75710 0.87803 1.011961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.52275655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41667 -0.32957 -0.20032 0.09805 0.01516 Iteration 1 RMS(Cart)= 0.00094788 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58609 0.00000 -0.00005 0.00020 0.00014 2.58624 R2 2.70792 0.00014 -0.00003 0.00007 0.00004 2.70796 R3 2.05304 -0.00001 -0.00006 0.00001 -0.00005 2.05299 R4 2.80388 -0.00041 -0.00005 0.00002 -0.00003 2.80385 R5 2.06193 0.00002 0.00001 0.00004 0.00005 2.06197 R6 3.92487 0.00744 0.00000 0.00000 0.00000 3.92487 R7 2.81163 -0.00002 0.00001 0.00005 0.00006 2.81169 R8 2.53437 0.00000 0.00001 -0.00003 -0.00003 2.53434 R9 4.75125 0.00241 0.00014 0.00006 0.00020 4.75145 R10 2.79143 -0.00003 -0.00001 -0.00001 -0.00002 2.79141 R11 2.53625 -0.00012 -0.00015 -0.00005 -0.00020 2.53605 R12 2.58832 0.00013 0.00012 -0.00015 -0.00003 2.58829 R13 2.06356 0.00002 0.00009 0.00000 0.00008 2.06364 R14 4.53534 0.00576 0.00000 0.00000 0.00000 4.53534 R15 2.06297 -0.00001 0.00002 -0.00002 0.00000 2.06297 R16 2.04208 0.00001 0.00001 0.00001 0.00002 2.04211 R17 2.04223 0.00000 0.00000 0.00000 -0.00001 2.04222 R18 2.04026 -0.00001 0.00000 0.00000 -0.00001 2.04026 R19 2.03976 -0.00001 0.00000 0.00000 0.00000 2.03976 R20 2.69033 0.00003 -0.00007 0.00003 -0.00004 2.69029 R21 2.73293 -0.00006 0.00009 -0.00007 0.00002 2.73295 A1 2.07358 -0.00011 -0.00010 -0.00007 -0.00017 2.07341 A2 2.12321 0.00008 0.00002 0.00011 0.00013 2.12333 A3 2.07672 0.00003 0.00005 -0.00006 -0.00001 2.07672 A4 2.11324 0.00005 -0.00004 -0.00014 -0.00017 2.11307 A5 2.11924 0.00003 0.00004 0.00013 0.00017 2.11942 A6 1.64956 0.00087 0.00027 0.00036 0.00062 1.65018 A7 2.03729 -0.00001 -0.00005 0.00000 -0.00004 2.03725 A8 1.67404 0.00012 -0.00012 -0.00037 -0.00050 1.67355 A9 2.02430 0.00037 0.00008 -0.00009 0.00000 2.02430 A10 2.10228 -0.00073 0.00010 -0.00001 0.00010 2.10238 A11 2.15641 0.00035 -0.00019 0.00010 -0.00009 2.15632 A12 1.57179 -0.00022 0.00023 -0.00051 -0.00027 1.57152 A13 2.13597 -0.00100 -0.00011 0.00046 0.00035 2.13632 A14 2.01987 -0.00016 -0.00017 0.00001 -0.00016 2.01971 A15 2.15157 0.00008 0.00013 -0.00004 0.00009 2.15166 A16 2.11166 0.00008 0.00004 0.00003 0.00007 2.11173 A17 2.11723 -0.00008 -0.00006 0.00005 -0.00001 2.11722 A18 2.03236 0.00007 -0.00004 -0.00001 -0.00005 2.03231 A19 2.10454 -0.00002 0.00007 -0.00010 -0.00004 2.10450 A20 2.09671 0.00014 -0.00001 -0.00001 -0.00002 2.09669 A21 2.06660 -0.00005 0.00001 0.00003 0.00004 2.06664 A22 2.11335 -0.00008 -0.00001 -0.00003 -0.00003 2.11332 A23 2.15761 0.00002 -0.00004 0.00008 0.00005 2.15766 A24 2.15257 0.00002 0.00001 0.00010 0.00011 2.15268 A25 1.97300 -0.00004 0.00002 -0.00018 -0.00016 1.97284 A26 2.15769 0.00001 -0.00004 0.00006 0.00002 2.15771 A27 2.15457 0.00001 -0.00007 0.00006 -0.00001 2.15456 A28 1.97086 -0.00002 0.00012 -0.00012 -0.00001 1.97085 A29 2.28594 -0.00002 0.00041 -0.00006 0.00035 2.28629 A30 2.05988 0.00015 -0.00002 0.00003 0.00001 2.05989 A31 1.75157 0.00050 0.00046 0.00046 0.00092 1.75249 D1 0.39682 -0.00047 0.00047 0.00036 0.00083 0.39765 D2 -2.92572 0.00001 0.00020 0.00033 0.00052 -2.92519 D3 -1.18473 0.00070 0.00023 0.00013 0.00036 -1.18437 D4 -2.89535 -0.00050 0.00020 0.00025 0.00045 -2.89490 D5 0.06529 -0.00002 -0.00007 0.00022 0.00014 0.06544 D6 1.80628 0.00067 -0.00004 0.00002 -0.00002 1.80626 D7 -0.00375 0.00002 -0.00017 0.00030 0.00014 -0.00361 D8 3.01662 0.00008 -0.00024 0.00026 0.00001 3.01664 D9 -2.99883 0.00005 0.00010 0.00040 0.00049 -2.99833 D10 0.02154 0.00011 0.00002 0.00035 0.00037 0.02191 D11 -0.41111 0.00070 -0.00013 -0.00108 -0.00121 -0.41232 D12 2.71023 0.00002 -0.00015 -0.00101 -0.00116 2.70907 D13 2.90328 0.00024 0.00012 -0.00106 -0.00094 2.90234 D14 -0.25857 -0.00044 0.00010 -0.00099 -0.00089 -0.25945 D15 0.93511 -0.00022 -0.00097 -0.00101 -0.00198 0.93313 D16 3.06919 -0.00002 -0.00090 -0.00088 -0.00178 3.06741 D17 0.05156 -0.00058 -0.00052 0.00112 0.00060 0.05216 D18 -3.10439 -0.00070 -0.00085 0.00133 0.00047 -3.10392 D19 -3.06908 0.00014 -0.00050 0.00105 0.00054 -3.06854 D20 0.05816 0.00001 -0.00084 0.00125 0.00041 0.05857 D21 0.94450 0.00146 -0.00046 0.00082 0.00036 0.94487 D22 -2.21144 0.00133 -0.00079 0.00103 0.00023 -2.21121 D23 -3.11185 0.00083 0.00033 -0.00014 0.00019 -3.11166 D24 0.02917 0.00082 -0.00013 -0.00011 -0.00024 0.02893 D25 0.00789 0.00010 0.00031 -0.00006 0.00025 0.00814 D26 -3.13428 0.00009 -0.00014 -0.00004 -0.00018 -3.13445 D27 2.01435 -0.00092 0.00037 -0.00028 0.00009 2.01444 D28 -1.12782 -0.00093 -0.00008 -0.00026 -0.00034 -1.12815 D29 0.03522 0.00007 -0.00066 -0.00094 -0.00160 0.03363 D30 -2.24991 0.00035 -0.00054 -0.00089 -0.00144 -2.25135 D31 0.32425 0.00018 0.00084 -0.00051 0.00034 0.32458 D32 -3.07268 0.00010 0.00069 -0.00078 -0.00009 -3.07277 D33 -2.80335 0.00030 0.00117 -0.00071 0.00046 -2.80288 D34 0.08291 0.00022 0.00102 -0.00098 0.00004 0.08295 D35 -0.00011 0.00006 -0.00003 -0.00017 -0.00021 -0.00031 D36 -3.12863 0.00006 -0.00015 -0.00018 -0.00032 -3.12895 D37 3.12640 -0.00007 -0.00039 0.00004 -0.00034 3.12606 D38 -0.00212 -0.00007 -0.00050 0.00004 -0.00046 -0.00258 D39 -0.36409 0.00011 -0.00053 -0.00023 -0.00075 -0.36484 D40 2.90202 0.00004 -0.00045 -0.00018 -0.00063 2.90139 D41 3.04329 0.00019 -0.00035 0.00004 -0.00031 3.04298 D42 0.02622 0.00012 -0.00027 0.00009 -0.00019 0.02604 D43 -1.91713 -0.00014 0.00190 0.00114 0.00303 -1.91410 D44 -2.50407 0.00022 0.00161 0.00084 0.00245 -2.50162 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005100 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-2.794432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902964 -1.222386 0.248393 2 6 0 -1.627193 -1.633488 -0.028031 3 6 0 -0.469124 -0.730030 0.181978 4 6 0 -0.768042 0.727426 0.165811 5 6 0 -2.192096 1.088083 0.011002 6 6 0 -3.187407 0.181998 0.264662 7 1 0 -3.726752 -1.927245 0.317699 8 1 0 -1.401097 -2.677922 -0.248586 9 6 0 0.755694 -1.233081 0.394942 10 6 0 0.174049 1.673920 0.298583 11 1 0 -2.417961 2.153480 -0.069304 12 1 0 -4.226563 0.500302 0.367581 13 16 0 -2.047001 0.368355 -2.273936 14 8 0 -3.218427 0.921095 -2.864689 15 8 0 -1.676274 -1.003733 -2.006598 16 1 0 1.224026 1.458427 0.428079 17 1 0 -0.041137 2.731647 0.298545 18 1 0 1.628878 -0.623973 0.580183 19 1 0 0.970205 -2.292263 0.399629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368577 0.000000 3 C 2.484029 1.483733 0.000000 4 C 2.892486 2.519847 1.487882 0.000000 5 C 2.428982 2.779853 2.510657 1.477148 0.000000 6 C 1.432992 2.411623 2.868396 2.482054 1.369664 7 H 1.086396 2.148015 3.473310 3.977978 3.397268 8 H 2.149692 1.091149 2.201872 3.488392 3.856923 9 C 3.661607 2.453036 1.341117 2.493564 3.771561 10 C 4.226005 3.780225 2.491234 1.342019 2.454496 11 H 3.425292 3.868868 3.489374 2.193431 1.092032 12 H 2.175725 3.386192 3.958095 3.471839 2.147485 13 S 3.102462 3.037713 3.118919 2.777955 2.400000 14 O 3.792796 4.135764 4.423467 3.902028 3.057914 15 O 2.576346 2.076952 2.514357 2.922527 2.951691 16 H 4.924539 4.230535 2.777889 2.138103 3.461358 17 H 4.881285 4.655816 3.489981 2.136096 2.722243 18 H 4.583205 3.462809 2.138090 2.782663 4.225511 19 H 4.021063 2.713551 2.135325 3.492091 4.645204 6 7 8 9 10 6 C 0.000000 7 H 2.177753 0.000000 8 H 3.410787 2.508558 0.000000 9 C 4.191356 4.536535 2.674592 0.000000 10 C 3.677822 5.308955 4.660366 2.966185 0.000000 11 H 2.142504 4.302908 4.940505 4.664376 2.661547 12 H 1.091675 2.478968 4.296979 5.275249 4.554945 13 S 2.789218 3.848105 3.714705 4.188389 3.640799 14 O 3.215597 4.301049 4.806204 5.573087 4.699141 15 O 2.974577 3.234145 2.443202 3.425561 3.988407 16 H 4.595293 5.998763 4.945557 2.732151 1.079657 17 H 4.049799 5.940487 5.604665 4.045157 1.079393 18 H 4.893439 5.518169 3.753174 1.080637 2.734253 19 H 4.840034 4.711832 2.488371 1.080696 4.046565 11 12 13 14 15 11 H 0.000000 12 H 2.488957 0.000000 13 S 2.860889 3.427173 0.000000 14 O 3.158116 3.411887 1.423640 0.000000 15 O 3.777725 3.795106 1.446214 2.611421 0.000000 16 H 3.740930 5.534491 4.380498 5.555757 4.516816 17 H 2.473637 4.743570 4.028187 4.835216 4.684061 18 H 4.951059 5.966187 4.758445 6.144163 4.214224 19 H 5.609296 5.899649 4.830152 6.206938 3.801854 16 17 18 19 16 H 0.000000 17 H 1.799585 0.000000 18 H 2.126836 3.758784 0.000000 19 H 3.759377 5.125690 1.802676 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063900 -1.666011 -1.135552 2 6 0 -0.768185 -1.574771 -0.052818 3 6 0 -1.565451 -0.349055 0.199080 4 6 0 -1.040753 0.905431 -0.404864 5 6 0 0.171215 0.758501 -1.236436 6 6 0 0.546042 -0.459140 -1.739263 7 1 0 0.475309 -2.617743 -1.459907 8 1 0 -1.000979 -2.446346 0.560999 9 6 0 -2.699289 -0.410298 0.912700 10 6 0 -1.621408 2.103384 -0.235266 11 1 0 0.604934 1.679811 -1.630909 12 1 0 1.300407 -0.536632 -2.524556 13 16 0 1.414032 0.367753 0.779183 14 8 0 2.766241 0.531795 0.365214 15 8 0 0.690062 -0.807246 1.211361 16 1 0 -2.514801 2.257145 0.351133 17 1 0 -1.249541 3.013249 -0.681306 18 1 0 -3.332684 0.444045 1.104237 19 1 0 -3.074002 -1.322221 1.355297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5169783 0.9333205 0.8578604 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 346.5837292548 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000366 0.000017 -0.000110 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423499666169E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0001 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 0.000022912 -0.000033373 0.000032673 2 6 0.000174387 -0.002947375 0.009341523 3 6 0.000006524 0.000017104 0.000048100 4 6 -0.000033979 0.000000807 -0.000019126 5 6 -0.000356634 0.001815620 0.005739219 6 6 -0.000006293 0.000002903 -0.000009241 7 1 0.000002729 0.000006041 0.000002560 8 1 -0.000003037 0.000008025 -0.000039251 9 6 -0.000032349 -0.000009916 -0.000027952 10 6 -0.000008594 -0.000017143 -0.000005245 11 1 -0.000000743 0.000001998 0.000001475 12 1 0.000001910 -0.000005755 0.000001806 13 16 0.000451609 -0.001845608 -0.005728799 14 8 -0.000055423 -0.000003688 -0.000008133 15 8 -0.000212820 0.003002555 -0.009333678 16 1 0.000003582 0.000015545 -0.000003142 17 1 0.000016018 0.000003602 0.000002806 18 1 0.000012407 -0.000013977 0.000000899 19 1 0.000017794 0.000002636 0.000003508 ------------------------------------------------------------------- Cartesian Forces: Max 0.009341523 RMS 0.002156047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007420609 RMS 0.001057916 Search for a local minimum. Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.79D-07 DEPred=-2.79D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.22D-03 DXMaxT set to 3.38D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00159 0.00852 0.00982 0.01181 0.01494 Eigenvalues --- 0.01922 0.02144 0.02173 0.02247 0.02264 Eigenvalues --- 0.02515 0.03142 0.03507 0.04189 0.04447 Eigenvalues --- 0.05885 0.08293 0.12101 0.14770 0.15631 Eigenvalues --- 0.15832 0.15941 0.15998 0.16003 0.16111 Eigenvalues --- 0.17226 0.20536 0.21212 0.22331 0.23967 Eigenvalues --- 0.24952 0.34756 0.34899 0.34970 0.35057 Eigenvalues --- 0.36044 0.37199 0.37229 0.37231 0.37424 Eigenvalues --- 0.40575 0.43428 0.44775 0.46658 0.49007 Eigenvalues --- 0.53920 0.75703 0.88481 1.031531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.44888675D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55747 -0.58540 -0.09171 0.11700 0.00263 Iteration 1 RMS(Cart)= 0.00048522 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58624 -0.00007 0.00007 -0.00014 -0.00007 2.58616 R2 2.70796 0.00012 0.00004 -0.00002 0.00002 2.70798 R3 2.05299 -0.00001 -0.00003 -0.00002 -0.00005 2.05294 R4 2.80385 -0.00040 0.00000 0.00001 0.00001 2.80386 R5 2.06197 0.00000 0.00004 -0.00003 0.00001 2.06198 R6 3.92487 0.00742 0.00000 0.00000 0.00000 3.92487 R7 2.81169 -0.00002 0.00003 -0.00001 0.00002 2.81171 R8 2.53434 0.00000 -0.00002 -0.00001 -0.00003 2.53432 R9 4.75145 0.00239 0.00014 -0.00047 -0.00033 4.75112 R10 2.79141 -0.00002 -0.00002 -0.00001 -0.00002 2.79138 R11 2.53605 0.00001 -0.00012 0.00003 -0.00009 2.53596 R12 2.58829 0.00017 -0.00004 0.00010 0.00006 2.58835 R13 2.06364 0.00000 0.00005 0.00000 0.00005 2.06369 R14 4.53534 0.00574 0.00000 0.00000 0.00000 4.53534 R15 2.06297 0.00000 -0.00001 0.00000 -0.00001 2.06296 R16 2.04211 0.00000 0.00002 0.00000 0.00002 2.04213 R17 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.04026 0.00000 0.00000 0.00000 0.00000 2.04025 R19 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 R20 2.69029 0.00005 0.00002 0.00006 0.00008 2.69036 R21 2.73295 -0.00008 0.00001 -0.00005 -0.00004 2.73291 A1 2.07341 -0.00008 -0.00011 0.00000 -0.00011 2.07330 A2 2.12333 0.00006 0.00010 -0.00002 0.00008 2.12341 A3 2.07672 0.00002 -0.00002 0.00001 -0.00001 2.07670 A4 2.11307 0.00006 -0.00007 0.00002 -0.00006 2.11302 A5 2.11942 0.00001 0.00009 -0.00003 0.00007 2.11948 A6 1.65018 0.00086 0.00047 0.00016 0.00063 1.65081 A7 2.03725 0.00001 -0.00003 0.00004 0.00001 2.03726 A8 1.67355 0.00012 -0.00051 -0.00012 -0.00063 1.67292 A9 2.02430 0.00036 -0.00001 -0.00003 -0.00004 2.02425 A10 2.10238 -0.00074 0.00001 -0.00003 -0.00001 2.10237 A11 2.15632 0.00037 0.00000 0.00006 0.00006 2.15638 A12 1.57152 -0.00023 0.00005 -0.00025 -0.00020 1.57132 A13 2.13632 -0.00100 -0.00025 0.00001 -0.00024 2.13608 A14 2.01971 -0.00016 -0.00009 0.00003 -0.00006 2.01964 A15 2.15166 0.00007 0.00004 -0.00005 -0.00001 2.15165 A16 2.11173 0.00008 0.00006 0.00002 0.00008 2.11181 A17 2.11722 -0.00010 0.00000 -0.00002 -0.00002 2.11719 A18 2.03231 0.00009 -0.00003 0.00002 -0.00001 2.03230 A19 2.10450 0.00000 -0.00002 0.00004 0.00002 2.10452 A20 2.09669 0.00013 -0.00001 0.00002 0.00001 2.09670 A21 2.06664 -0.00006 0.00000 -0.00005 -0.00005 2.06659 A22 2.11332 -0.00007 0.00000 0.00003 0.00003 2.11335 A23 2.15766 0.00001 0.00008 0.00004 0.00011 2.15777 A24 2.15268 0.00001 0.00011 0.00003 0.00014 2.15282 A25 1.97284 -0.00003 -0.00018 -0.00006 -0.00025 1.97260 A26 2.15771 0.00001 0.00005 0.00003 0.00008 2.15779 A27 2.15456 0.00001 0.00004 0.00005 0.00008 2.15464 A28 1.97085 -0.00002 -0.00009 -0.00007 -0.00016 1.97069 A29 2.28629 -0.00007 -0.00002 -0.00017 -0.00018 2.28611 A30 2.05989 0.00016 -0.00025 0.00017 -0.00008 2.05981 A31 1.75249 0.00049 0.00013 0.00032 0.00045 1.75294 D1 0.39765 -0.00048 0.00051 0.00007 0.00058 0.39823 D2 -2.92519 0.00001 0.00044 0.00026 0.00071 -2.92449 D3 -1.18437 0.00070 0.00016 0.00022 0.00037 -1.18399 D4 -2.89490 -0.00051 0.00022 0.00002 0.00024 -2.89467 D5 0.06544 -0.00002 0.00016 0.00021 0.00037 0.06580 D6 1.80626 0.00068 -0.00013 0.00017 0.00003 1.80630 D7 -0.00361 0.00003 -0.00005 0.00000 -0.00005 -0.00366 D8 3.01664 0.00009 -0.00009 0.00003 -0.00005 3.01658 D9 -2.99833 0.00005 0.00022 0.00005 0.00027 -2.99806 D10 0.02191 0.00011 0.00018 0.00009 0.00027 0.02218 D11 -0.41232 0.00071 -0.00054 -0.00028 -0.00082 -0.41314 D12 2.70907 0.00003 -0.00025 -0.00014 -0.00039 2.70868 D13 2.90234 0.00024 -0.00050 -0.00046 -0.00096 2.90139 D14 -0.25945 -0.00044 -0.00020 -0.00032 -0.00052 -0.25997 D15 0.93313 -0.00020 -0.00073 -0.00045 -0.00118 0.93195 D16 3.06741 -0.00002 -0.00063 -0.00047 -0.00110 3.06631 D17 0.05216 -0.00057 0.00012 0.00039 0.00050 0.05266 D18 -3.10392 -0.00070 0.00011 0.00041 0.00052 -3.10340 D19 -3.06854 0.00014 -0.00019 0.00024 0.00006 -3.06848 D20 0.05857 0.00001 -0.00020 0.00027 0.00007 0.05863 D21 0.94487 0.00146 0.00010 0.00041 0.00051 0.94538 D22 -2.21121 0.00133 0.00009 0.00043 0.00052 -2.21069 D23 -3.11166 0.00083 0.00002 -0.00005 -0.00003 -3.11169 D24 0.02893 0.00083 -0.00033 0.00001 -0.00031 0.02862 D25 0.00814 0.00009 0.00034 0.00010 0.00044 0.00858 D26 -3.13445 0.00009 -0.00001 0.00016 0.00015 -3.13430 D27 2.01444 -0.00092 0.00016 -0.00021 -0.00005 2.01439 D28 -1.12815 -0.00092 -0.00019 -0.00015 -0.00034 -1.12849 D29 0.03363 0.00009 -0.00060 -0.00034 -0.00094 0.03269 D30 -2.25135 0.00035 -0.00051 -0.00022 -0.00072 -2.25207 D31 0.32458 0.00017 0.00034 -0.00037 -0.00004 0.32455 D32 -3.07277 0.00009 0.00010 -0.00022 -0.00011 -3.07288 D33 -2.80288 0.00029 0.00035 -0.00039 -0.00005 -2.80293 D34 0.08295 0.00021 0.00011 -0.00023 -0.00012 0.08283 D35 -0.00031 0.00007 0.00014 -0.00011 0.00003 -0.00028 D36 -3.12895 0.00007 0.00007 -0.00012 -0.00005 -3.12900 D37 3.12606 -0.00006 0.00012 -0.00009 0.00004 3.12610 D38 -0.00258 -0.00007 0.00006 -0.00010 -0.00004 -0.00262 D39 -0.36484 0.00012 -0.00040 0.00017 -0.00023 -0.36507 D40 2.90139 0.00006 -0.00035 0.00014 -0.00022 2.90118 D41 3.04298 0.00018 -0.00015 0.00001 -0.00015 3.04283 D42 0.02604 0.00012 -0.00011 -0.00003 -0.00014 0.02590 D43 -1.91410 -0.00016 0.00101 0.00066 0.00167 -1.91243 D44 -2.50162 0.00020 0.00083 0.00043 0.00126 -2.50036 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.131665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902953 -1.222385 0.248381 2 6 0 -1.627243 -1.633356 -0.028323 3 6 0 -0.469180 -0.729999 0.182205 4 6 0 -0.768006 0.727487 0.165813 5 6 0 -2.192048 1.088117 0.010958 6 6 0 -3.187359 0.182017 0.264746 7 1 0 -3.726759 -1.927198 0.317532 8 1 0 -1.401139 -2.677635 -0.249630 9 6 0 0.755552 -1.233169 0.395288 10 6 0 0.174131 1.673894 0.298413 11 1 0 -2.417914 2.153536 -0.069414 12 1 0 -4.226502 0.500296 0.367837 13 16 0 -2.047116 0.368550 -2.274041 14 8 0 -3.219495 0.920217 -2.864003 15 8 0 -1.675295 -1.003239 -2.006800 16 1 0 1.224112 1.458423 0.427900 17 1 0 -0.040877 2.731657 0.298179 18 1 0 1.628807 -0.624255 0.580885 19 1 0 0.970098 -2.292345 0.400017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368539 0.000000 3 C 2.483964 1.483741 0.000000 4 C 2.892546 2.519833 1.487895 0.000000 5 C 2.429028 2.779742 2.510606 1.477136 0.000000 6 C 1.433004 2.411520 2.868288 2.482054 1.369697 7 H 1.086369 2.148005 3.473243 3.978013 3.397271 8 H 2.149701 1.091154 2.201889 3.488310 3.856726 9 C 3.661470 2.453021 1.341102 2.493605 3.771529 10 C 4.226037 3.780161 2.491196 1.341973 2.454500 11 H 3.425362 3.868773 3.489362 2.193432 1.092059 12 H 2.175703 3.386083 3.957973 3.471833 2.147533 13 S 3.102602 3.037626 3.119268 2.778101 2.400000 14 O 3.791817 4.134862 4.423440 3.902144 3.057652 15 O 2.577016 2.076952 2.514183 2.922128 2.951635 16 H 4.924594 4.230540 2.777912 2.138104 3.461375 17 H 4.881436 4.655803 3.489979 2.136103 2.722362 18 H 4.583139 3.462843 2.138148 2.782841 4.225632 19 H 4.020987 2.713655 2.135390 3.492169 4.645219 6 7 8 9 10 6 C 0.000000 7 H 2.177734 0.000000 8 H 3.410685 2.508653 0.000000 9 C 4.191222 4.536390 2.674643 0.000000 10 C 3.677832 5.308971 4.660218 2.966219 0.000000 11 H 2.142568 4.302928 4.940296 4.664398 2.661588 12 H 1.091672 2.478911 4.296881 5.275085 4.554967 13 S 2.789335 3.848104 3.714130 4.188767 3.640794 14 O 3.214817 4.299681 4.804779 5.573244 4.699532 15 O 2.975078 3.234923 2.442624 3.425188 3.987660 16 H 4.595313 5.998811 4.945499 2.732266 1.079655 17 H 4.049955 5.940625 5.604538 4.045192 1.079394 18 H 4.893410 5.518070 3.753225 1.080646 2.734476 19 H 4.839960 4.711752 2.488625 1.080697 4.046596 11 12 13 14 15 11 H 0.000000 12 H 2.489052 0.000000 13 S 2.860778 3.427331 0.000000 14 O 3.158059 3.411039 1.423680 0.000000 15 O 3.777589 3.795810 1.446192 2.611327 0.000000 16 H 3.740970 5.534510 4.380553 5.556252 4.515983 17 H 2.473793 4.743762 4.028100 4.835734 4.683343 18 H 4.951259 5.966125 4.759062 6.144809 4.213886 19 H 5.609354 5.899537 4.830583 6.207018 3.801667 16 17 18 19 16 H 0.000000 17 H 1.799486 0.000000 18 H 2.127141 3.758978 0.000000 19 H 3.759463 5.125723 1.802536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064254 -1.665940 -1.135570 2 6 0 -0.767702 -1.574744 -0.052781 3 6 0 -1.565526 -0.349304 0.198731 4 6 0 -1.040861 0.905370 -0.404884 5 6 0 0.171229 0.758640 -1.236290 6 6 0 0.546196 -0.458949 -1.739228 7 1 0 0.475958 -2.617544 -1.459836 8 1 0 -0.999914 -2.446159 0.561492 9 6 0 -2.699468 -0.410898 0.912129 10 6 0 -1.621646 2.103183 -0.235106 11 1 0 0.604904 1.680059 -1.630632 12 1 0 1.300526 -0.536330 -2.524560 13 16 0 1.414087 0.368074 0.779340 14 8 0 2.766273 0.530920 0.364687 15 8 0 0.689569 -0.806379 1.212013 16 1 0 -2.515114 2.256810 0.351212 17 1 0 -1.249860 3.013240 -0.680822 18 1 0 -3.333330 0.443152 1.103474 19 1 0 -3.074146 -1.322883 1.354629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171438 0.9332770 0.8578826 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 346.5861162810 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000034 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423482705810E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0001 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 -0.000005703 0.000009720 -0.000000479 2 6 0.000228124 -0.002978077 0.009333057 3 6 0.000013712 0.000018203 0.000001973 4 6 -0.000060193 -0.000047253 -0.000010531 5 6 -0.000386365 0.001815441 0.005741509 6 6 0.000013369 0.000014297 -0.000001748 7 1 -0.000005661 -0.000003933 0.000006297 8 1 -0.000001553 0.000003297 -0.000019176 9 6 -0.000008435 -0.000012556 0.000004595 10 6 0.000031496 0.000029591 -0.000004385 11 1 -0.000001649 -0.000013804 0.000005623 12 1 0.000002061 -0.000000347 -0.000003055 13 16 0.000417519 -0.001802547 -0.005728265 14 8 -0.000029675 -0.000009759 -0.000007069 15 8 -0.000223159 0.002971177 -0.009310909 16 1 0.000004771 0.000005977 -0.000001245 17 1 0.000006729 0.000003997 0.000003644 18 1 0.000001949 -0.000002990 -0.000006259 19 1 0.000002662 -0.000000434 -0.000003578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009333057 RMS 0.002153151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007406806 RMS 0.001055946 Search for a local minimum. Step number 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.70D-07 DEPred=-1.13D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.85D-03 DXMaxT set to 3.38D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00161 0.00744 0.00991 0.01175 0.01539 Eigenvalues --- 0.01901 0.02135 0.02162 0.02246 0.02266 Eigenvalues --- 0.02561 0.02992 0.03532 0.04057 0.04498 Eigenvalues --- 0.05622 0.08017 0.12082 0.13919 0.15595 Eigenvalues --- 0.15793 0.15942 0.15998 0.16003 0.16112 Eigenvalues --- 0.17196 0.19514 0.20762 0.22061 0.23340 Eigenvalues --- 0.24946 0.34894 0.34933 0.34996 0.35097 Eigenvalues --- 0.36080 0.37197 0.37230 0.37236 0.37419 Eigenvalues --- 0.40610 0.43432 0.44820 0.46987 0.49970 Eigenvalues --- 0.52896 0.75830 0.93871 1.016041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.40722002D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57991 -0.61141 -0.08700 0.12673 -0.00822 Iteration 1 RMS(Cart)= 0.00030603 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58616 -0.00003 -0.00003 0.00006 0.00002 2.58619 R2 2.70798 0.00011 0.00002 -0.00001 0.00001 2.70800 R3 2.05294 0.00001 -0.00002 0.00002 0.00001 2.05295 R4 2.80386 -0.00041 0.00002 0.00001 0.00003 2.80389 R5 2.06198 0.00000 0.00001 0.00000 0.00001 2.06199 R6 3.92487 0.00741 0.00000 0.00000 0.00000 3.92487 R7 2.81171 -0.00003 0.00001 0.00000 0.00001 2.81172 R8 2.53432 0.00000 -0.00001 0.00000 -0.00002 2.53430 R9 4.75112 0.00239 -0.00024 -0.00031 -0.00055 4.75057 R10 2.79138 -0.00001 -0.00001 0.00000 -0.00001 2.79137 R11 2.53596 0.00006 -0.00002 0.00004 0.00002 2.53598 R12 2.58835 0.00013 0.00001 -0.00005 -0.00004 2.58831 R13 2.06369 -0.00001 0.00001 -0.00004 -0.00002 2.06367 R14 4.53534 0.00573 0.00000 0.00000 0.00000 4.53534 R15 2.06296 0.00000 -0.00001 0.00000 -0.00001 2.06295 R16 2.04213 0.00000 0.00001 -0.00001 0.00000 2.04213 R17 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.04025 0.00000 0.00000 0.00000 0.00000 2.04025 R19 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 R20 2.69036 0.00002 0.00006 0.00001 0.00007 2.69044 R21 2.73291 -0.00005 -0.00003 0.00001 -0.00003 2.73288 A1 2.07330 -0.00008 -0.00004 0.00002 -0.00002 2.07328 A2 2.12341 0.00005 0.00004 0.00000 0.00004 2.12346 A3 2.07670 0.00002 -0.00002 0.00000 -0.00002 2.07668 A4 2.11302 0.00004 -0.00001 -0.00001 -0.00002 2.11300 A5 2.11948 0.00002 0.00003 0.00002 0.00005 2.11953 A6 1.65081 0.00084 0.00032 0.00002 0.00033 1.65115 A7 2.03726 0.00001 0.00001 0.00001 0.00002 2.03727 A8 1.67292 0.00014 -0.00037 0.00000 -0.00037 1.67255 A9 2.02425 0.00036 -0.00004 -0.00002 -0.00006 2.02420 A10 2.10237 -0.00074 -0.00004 -0.00002 -0.00006 2.10231 A11 2.15638 0.00036 0.00008 0.00004 0.00012 2.15650 A12 1.57132 -0.00023 -0.00006 -0.00010 -0.00016 1.57115 A13 2.13608 -0.00098 -0.00027 0.00007 -0.00020 2.13588 A14 2.01964 -0.00015 0.00000 0.00004 0.00004 2.01968 A15 2.15165 0.00008 -0.00003 -0.00002 -0.00006 2.15159 A16 2.11181 0.00007 0.00004 -0.00001 0.00002 2.11183 A17 2.11719 -0.00009 -0.00001 0.00000 0.00000 2.11719 A18 2.03230 0.00009 0.00000 0.00002 0.00002 2.03232 A19 2.10452 -0.00001 0.00000 -0.00003 -0.00003 2.10449 A20 2.09670 0.00013 0.00001 0.00000 0.00001 2.09671 A21 2.06659 -0.00005 -0.00003 0.00002 -0.00002 2.06657 A22 2.11335 -0.00008 0.00002 -0.00002 0.00000 2.11335 A23 2.15777 0.00000 0.00008 -0.00002 0.00006 2.15783 A24 2.15282 0.00000 0.00008 -0.00003 0.00005 2.15287 A25 1.97260 0.00000 -0.00016 0.00005 -0.00011 1.97249 A26 2.15779 0.00000 0.00006 -0.00001 0.00005 2.15784 A27 2.15464 0.00001 0.00007 0.00000 0.00006 2.15470 A28 1.97069 -0.00001 -0.00013 0.00002 -0.00011 1.97058 A29 2.28611 -0.00006 -0.00023 -0.00010 -0.00033 2.28578 A30 2.05981 0.00017 -0.00011 0.00010 -0.00001 2.05980 A31 1.75294 0.00049 0.00006 0.00019 0.00025 1.75319 D1 0.39823 -0.00049 0.00022 -0.00011 0.00011 0.39834 D2 -2.92449 0.00000 0.00039 0.00003 0.00041 -2.92407 D3 -1.18399 0.00069 0.00015 0.00004 0.00020 -1.18380 D4 -2.89467 -0.00051 0.00007 0.00002 0.00009 -2.89458 D5 0.06580 -0.00002 0.00024 0.00016 0.00039 0.06620 D6 1.80630 0.00068 0.00001 0.00017 0.00018 1.80648 D7 -0.00366 0.00003 -0.00005 0.00011 0.00006 -0.00359 D8 3.01658 0.00009 -0.00003 0.00004 0.00001 3.01659 D9 -2.99806 0.00004 0.00009 -0.00001 0.00008 -2.99798 D10 0.02218 0.00010 0.00011 -0.00008 0.00002 0.02220 D11 -0.41314 0.00072 -0.00031 0.00001 -0.00030 -0.41344 D12 2.70868 0.00004 -0.00001 -0.00006 -0.00007 2.70861 D13 2.90139 0.00025 -0.00047 -0.00012 -0.00059 2.90079 D14 -0.25997 -0.00043 -0.00017 -0.00019 -0.00036 -0.26034 D15 0.93195 -0.00020 -0.00037 -0.00029 -0.00066 0.93130 D16 3.06631 -0.00001 -0.00034 -0.00027 -0.00061 3.06570 D17 0.05266 -0.00057 0.00022 0.00010 0.00032 0.05298 D18 -3.10340 -0.00070 0.00029 0.00016 0.00045 -3.10296 D19 -3.06848 0.00015 -0.00009 0.00018 0.00008 -3.06840 D20 0.05863 0.00002 -0.00003 0.00023 0.00021 0.05884 D21 0.94538 0.00145 0.00028 0.00015 0.00043 0.94580 D22 -2.21069 0.00132 0.00034 0.00021 0.00056 -2.21013 D23 -3.11169 0.00083 -0.00014 -0.00002 -0.00017 -3.11185 D24 0.02862 0.00083 -0.00019 0.00005 -0.00013 0.02848 D25 0.00858 0.00008 0.00018 -0.00010 0.00008 0.00867 D26 -3.13430 0.00009 0.00014 -0.00003 0.00012 -3.13418 D27 2.01439 -0.00092 -0.00011 -0.00015 -0.00026 2.01412 D28 -1.12849 -0.00092 -0.00015 -0.00008 -0.00023 -1.12872 D29 0.03269 0.00009 -0.00029 -0.00016 -0.00045 0.03224 D30 -2.25207 0.00036 -0.00019 -0.00016 -0.00035 -2.25242 D31 0.32455 0.00016 -0.00008 -0.00010 -0.00018 0.32437 D32 -3.07288 0.00009 -0.00009 -0.00014 -0.00023 -3.07311 D33 -2.80293 0.00029 -0.00015 -0.00016 -0.00030 -2.80323 D34 0.08283 0.00021 -0.00015 -0.00020 -0.00035 0.08248 D35 -0.00028 0.00007 -0.00015 0.00022 0.00007 -0.00022 D36 -3.12900 0.00007 -0.00017 0.00024 0.00007 -3.12894 D37 3.12610 -0.00007 -0.00008 0.00028 0.00020 3.12630 D38 -0.00262 -0.00006 -0.00010 0.00030 0.00020 -0.00242 D39 -0.36507 0.00013 -0.00002 0.00000 -0.00002 -0.36510 D40 2.90118 0.00006 -0.00003 0.00007 0.00004 2.90121 D41 3.04283 0.00019 -0.00001 0.00004 0.00003 3.04286 D42 0.02590 0.00012 -0.00003 0.00011 0.00008 0.02598 D43 -1.91243 -0.00018 0.00039 0.00041 0.00080 -1.91163 D44 -2.50036 0.00019 0.00025 0.00027 0.00052 -2.49983 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-4.185644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 -DE/DX = 0.0 ! ! R2 R(1,6) 1.433 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4837 -DE/DX = -0.0004 ! ! R5 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,15) 2.077 -DE/DX = 0.0074 ! ! R7 R(3,4) 1.4879 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3411 -DE/DX = 0.0 ! ! R9 R(3,15) 2.5142 -DE/DX = 0.0024 ! ! R10 R(4,5) 1.4771 -DE/DX = 0.0 ! ! R11 R(4,10) 1.342 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.3697 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(5,13) 2.4 -DE/DX = 0.0057 ! ! R15 R(6,12) 1.0917 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0806 -DE/DX = 0.0 ! ! R17 R(9,19) 1.0807 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0797 -DE/DX = 0.0 ! ! R19 R(10,17) 1.0794 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4237 -DE/DX = 0.0 ! ! R21 R(13,15) 1.4462 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7913 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 121.6627 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 118.9863 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0669 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4374 -DE/DX = 0.0 ! ! A6 A(1,2,15) 94.5845 -DE/DX = 0.0008 ! ! A7 A(3,2,8) 116.7262 -DE/DX = 0.0 ! ! A8 A(8,2,15) 95.8511 -DE/DX = 0.0001 ! ! A9 A(2,3,4) 115.9813 -DE/DX = 0.0004 ! ! A10 A(2,3,9) 120.4569 -DE/DX = -0.0007 ! ! A11 A(4,3,9) 123.5514 -DE/DX = 0.0004 ! ! A12 A(4,3,15) 90.0298 -DE/DX = -0.0002 ! ! A13 A(9,3,15) 122.3886 -DE/DX = -0.001 ! ! A14 A(3,4,5) 115.717 -DE/DX = -0.0002 ! ! A15 A(3,4,10) 123.2803 -DE/DX = 0.0001 ! ! A16 A(5,4,10) 120.9975 -DE/DX = 0.0001 ! ! A17 A(4,5,6) 121.3063 -DE/DX = -0.0001 ! ! A18 A(4,5,11) 116.4421 -DE/DX = 0.0001 ! ! A19 A(6,5,11) 120.5799 -DE/DX = 0.0 ! ! A20 A(1,6,5) 120.132 -DE/DX = 0.0001 ! ! A21 A(1,6,12) 118.4069 -DE/DX = 0.0 ! ! A22 A(5,6,12) 121.086 -DE/DX = -0.0001 ! ! A23 A(3,9,18) 123.6312 -DE/DX = 0.0 ! ! A24 A(3,9,19) 123.3474 -DE/DX = 0.0 ! ! A25 A(18,9,19) 113.0214 -DE/DX = 0.0 ! ! A26 A(4,10,16) 123.6323 -DE/DX = 0.0 ! ! A27 A(4,10,17) 123.4519 -DE/DX = 0.0 ! ! A28 A(16,10,17) 112.9122 -DE/DX = 0.0 ! ! A29 A(14,13,15) 130.9845 -DE/DX = -0.0001 ! ! A30 A(2,15,13) 118.0183 -DE/DX = 0.0002 ! ! A31 A(3,15,13) 100.4361 -DE/DX = 0.0005 ! ! D1 D(6,1,2,3) 22.8167 -DE/DX = -0.0005 ! ! D2 D(6,1,2,8) -167.5607 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -67.8378 -DE/DX = 0.0007 ! ! D4 D(7,1,2,3) -165.8522 -DE/DX = -0.0005 ! ! D5 D(7,1,2,8) 3.7703 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 103.4932 -DE/DX = 0.0007 ! ! D7 D(2,1,6,5) -0.2096 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 172.8373 -DE/DX = 0.0001 ! ! D9 D(7,1,6,5) -171.7761 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 1.2708 -DE/DX = 0.0001 ! ! D11 D(1,2,3,4) -23.6713 -DE/DX = 0.0007 ! ! D12 D(1,2,3,9) 155.1962 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 166.2371 -DE/DX = 0.0003 ! ! D14 D(8,2,3,9) -14.8954 -DE/DX = -0.0004 ! ! D15 D(1,2,15,13) 53.397 -DE/DX = -0.0002 ! ! D16 D(8,2,15,13) 175.6866 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 3.0174 -DE/DX = -0.0006 ! ! D18 D(2,3,4,10) -177.8119 -DE/DX = -0.0007 ! ! D19 D(9,3,4,5) -175.8112 -DE/DX = 0.0001 ! ! D20 D(9,3,4,10) 3.3595 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 54.1661 -DE/DX = 0.0014 ! ! D22 D(15,3,4,10) -126.6632 -DE/DX = 0.0013 ! ! D23 D(2,3,9,18) -178.2866 -DE/DX = 0.0008 ! ! D24 D(2,3,9,19) 1.6396 -DE/DX = 0.0008 ! ! D25 D(4,3,9,18) 0.4918 -DE/DX = 0.0001 ! ! D26 D(4,3,9,19) -179.5821 -DE/DX = 0.0001 ! ! D27 D(15,3,9,18) 115.4159 -DE/DX = -0.0009 ! ! D28 D(15,3,9,19) -64.6579 -DE/DX = -0.0009 ! ! D29 D(4,3,15,13) 1.8727 -DE/DX = 0.0001 ! ! D30 D(9,3,15,13) -129.0343 -DE/DX = 0.0004 ! ! D31 D(3,4,5,6) 18.5951 -DE/DX = 0.0002 ! ! D32 D(3,4,5,11) -176.0629 -DE/DX = 0.0001 ! ! D33 D(10,4,5,6) -160.5961 -DE/DX = 0.0003 ! ! D34 D(10,4,5,11) 4.7458 -DE/DX = 0.0002 ! ! D35 D(3,4,10,16) -0.0162 -DE/DX = 0.0001 ! ! D36 D(3,4,10,17) -179.2788 -DE/DX = 0.0001 ! ! D37 D(5,4,10,16) 179.1122 -DE/DX = -0.0001 ! ! D38 D(5,4,10,17) -0.1504 -DE/DX = -0.0001 ! ! D39 D(4,5,6,1) -20.9172 -DE/DX = 0.0001 ! ! D40 D(4,5,6,12) 166.2252 -DE/DX = 0.0001 ! ! D41 D(11,5,6,1) 174.3416 -DE/DX = 0.0002 ! ! D42 D(11,5,6,12) 1.4839 -DE/DX = 0.0001 ! ! D43 D(14,13,15,2) -109.5743 -DE/DX = -0.0002 ! ! D44 D(14,13,15,3) -143.26 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902953 -1.222385 0.248381 2 6 0 -1.627243 -1.633356 -0.028323 3 6 0 -0.469180 -0.729999 0.182205 4 6 0 -0.768006 0.727487 0.165813 5 6 0 -2.192048 1.088117 0.010958 6 6 0 -3.187359 0.182017 0.264746 7 1 0 -3.726759 -1.927198 0.317532 8 1 0 -1.401139 -2.677635 -0.249630 9 6 0 0.755552 -1.233169 0.395288 10 6 0 0.174131 1.673894 0.298413 11 1 0 -2.417914 2.153536 -0.069414 12 1 0 -4.226502 0.500296 0.367837 13 16 0 -2.047116 0.368550 -2.274041 14 8 0 -3.219495 0.920217 -2.864003 15 8 0 -1.675295 -1.003239 -2.006800 16 1 0 1.224112 1.458423 0.427900 17 1 0 -0.040877 2.731657 0.298179 18 1 0 1.628807 -0.624255 0.580885 19 1 0 0.970098 -2.292345 0.400017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368539 0.000000 3 C 2.483964 1.483741 0.000000 4 C 2.892546 2.519833 1.487895 0.000000 5 C 2.429028 2.779742 2.510606 1.477136 0.000000 6 C 1.433004 2.411520 2.868288 2.482054 1.369697 7 H 1.086369 2.148005 3.473243 3.978013 3.397271 8 H 2.149701 1.091154 2.201889 3.488310 3.856726 9 C 3.661470 2.453021 1.341102 2.493605 3.771529 10 C 4.226037 3.780161 2.491196 1.341973 2.454500 11 H 3.425362 3.868773 3.489362 2.193432 1.092059 12 H 2.175703 3.386083 3.957973 3.471833 2.147533 13 S 3.102602 3.037626 3.119268 2.778101 2.400000 14 O 3.791817 4.134862 4.423440 3.902144 3.057652 15 O 2.577016 2.076952 2.514183 2.922128 2.951635 16 H 4.924594 4.230540 2.777912 2.138104 3.461375 17 H 4.881436 4.655803 3.489979 2.136103 2.722362 18 H 4.583139 3.462843 2.138148 2.782841 4.225632 19 H 4.020987 2.713655 2.135390 3.492169 4.645219 6 7 8 9 10 6 C 0.000000 7 H 2.177734 0.000000 8 H 3.410685 2.508653 0.000000 9 C 4.191222 4.536390 2.674643 0.000000 10 C 3.677832 5.308971 4.660218 2.966219 0.000000 11 H 2.142568 4.302928 4.940296 4.664398 2.661588 12 H 1.091672 2.478911 4.296881 5.275085 4.554967 13 S 2.789335 3.848104 3.714130 4.188767 3.640794 14 O 3.214817 4.299681 4.804779 5.573244 4.699532 15 O 2.975078 3.234923 2.442624 3.425188 3.987660 16 H 4.595313 5.998811 4.945499 2.732266 1.079655 17 H 4.049955 5.940625 5.604538 4.045192 1.079394 18 H 4.893410 5.518070 3.753225 1.080646 2.734476 19 H 4.839960 4.711752 2.488625 1.080697 4.046596 11 12 13 14 15 11 H 0.000000 12 H 2.489052 0.000000 13 S 2.860778 3.427331 0.000000 14 O 3.158059 3.411039 1.423680 0.000000 15 O 3.777589 3.795810 1.446192 2.611327 0.000000 16 H 3.740970 5.534510 4.380553 5.556252 4.515983 17 H 2.473793 4.743762 4.028100 4.835734 4.683343 18 H 4.951259 5.966125 4.759062 6.144809 4.213886 19 H 5.609354 5.899537 4.830583 6.207018 3.801667 16 17 18 19 16 H 0.000000 17 H 1.799486 0.000000 18 H 2.127141 3.758978 0.000000 19 H 3.759463 5.125723 1.802536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064254 -1.665940 -1.135570 2 6 0 -0.767702 -1.574744 -0.052781 3 6 0 -1.565526 -0.349304 0.198731 4 6 0 -1.040861 0.905370 -0.404884 5 6 0 0.171229 0.758640 -1.236290 6 6 0 0.546196 -0.458949 -1.739228 7 1 0 0.475958 -2.617544 -1.459836 8 1 0 -0.999914 -2.446159 0.561492 9 6 0 -2.699468 -0.410898 0.912129 10 6 0 -1.621646 2.103183 -0.235106 11 1 0 0.604904 1.680059 -1.630632 12 1 0 1.300526 -0.536330 -2.524560 13 16 0 1.414087 0.368074 0.779340 14 8 0 2.766273 0.530920 0.364687 15 8 0 0.689569 -0.806379 1.212013 16 1 0 -2.515114 2.256810 0.351212 17 1 0 -1.249860 3.013240 -0.680822 18 1 0 -3.333330 0.443152 1.103474 19 1 0 -3.074146 -1.322883 1.354629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171438 0.9332770 0.8578826 ********************************************************************** 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 -- -1.17552 -1.10918 -1.08044 -1.01800 -0.99473 Alpha occ. eigenvalues -- -0.90428 -0.84664 -0.77275 -0.74283 -0.72053 Alpha occ. eigenvalues -- -0.63472 -0.61027 -0.60006 -0.58089 -0.54429 Alpha occ. eigenvalues -- -0.54249 -0.52932 -0.52448 -0.51328 -0.49313 Alpha occ. eigenvalues -- -0.47585 -0.45534 -0.44126 -0.43609 -0.42853 Alpha occ. eigenvalues -- -0.40433 -0.38062 -0.34739 -0.31810 Alpha virt. eigenvalues -- -0.03281 -0.01312 0.01640 0.02706 0.04505 Alpha virt. eigenvalues -- 0.08344 0.10188 0.13412 0.13503 0.14911 Alpha virt. eigenvalues -- 0.16259 0.17555 0.18823 0.19457 0.20376 Alpha virt. eigenvalues -- 0.20938 0.21152 0.21317 0.21702 0.22102 Alpha virt. eigenvalues -- 0.22207 0.22621 0.23392 0.28328 0.29287 Alpha virt. eigenvalues -- 0.29789 0.30415 0.33499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302820 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986619 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914245 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.302167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.033314 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.832955 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852050 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.336195 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.392114 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.831798 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851667 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.820771 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.617082 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.616220 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838120 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841172 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841357 Mulliken charges: 1 1 C -0.302820 2 C 0.050293 3 C 0.013381 4 C 0.085755 5 C -0.302167 6 C -0.033314 7 H 0.167045 8 H 0.147950 9 C -0.336195 10 C -0.392114 11 H 0.168202 12 H 0.148333 13 S 1.179229 14 O -0.617082 15 O -0.616220 16 H 0.161880 17 H 0.160374 18 H 0.158828 19 H 0.158643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135774 2 C 0.198242 3 C 0.013381 4 C 0.085755 5 C -0.133965 6 C 0.115018 9 C -0.018724 10 C -0.069860 13 S 1.179229 14 O -0.617082 15 O -0.616220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1473 Y= 0.4912 Z= -0.1710 Tot= 2.2094 N-N= 3.465861162810D+02 E-N=-6.214187624564D+02 KE=-3.449435631413D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-2.9029533255,-1.2223854544,0.248380 7662|C,-1.6272433231,-1.6333563464,-0.028322876|C,-0.4691803319,-0.729 9988003,0.1822046204|C,-0.7680061011,0.7274874016,0.1658130217|C,-2.19 2048007,1.0881173264,0.0109575689|C,-3.1873586147,0.1820165494,0.26474 63401|H,-3.726759205,-1.9271976188,0.3175320129|H,-1.4011388466,-2.677 6348509,-0.249630034|C,0.7555523417,-1.2331692721,0.3952877647|C,0.174 1310043,1.6738944396,0.2984134923|H,-2.4179142311,2.1535362268,-0.0694 13554|H,-4.2265019781,0.5002961988,0.3678367863|S,-2.0471160638,0.3685 496274,-2.2740406788|O,-3.2194946261,0.9202168652,-2.8640031407|O,-1.6 752948076,-1.0032386628,-2.0068003414|H,1.2241118193,1.4584228783,0.42 79004154|H,-0.0408770808,2.7316572894,0.2981792609|H,1.6288065602,-0.6 242548983,0.5808853919|H,0.970098037,-2.2923450689,0.4000174033||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0042348|RMSD=3.893e-009|RMSF=2.153e -003|Dipole=0.6434684,0.0285907,0.5837099|PG=C01 [X(C8H8O2S1)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:39:02 2017. 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9029533255,-1.2223854544,0.2483807662 C,0,-1.6272433231,-1.6333563464,-0.028322876 C,0,-0.4691803319,-0.7299988003,0.1822046204 C,0,-0.7680061011,0.7274874016,0.1658130217 C,0,-2.192048007,1.0881173264,0.0109575689 C,0,-3.1873586147,0.1820165494,0.2647463401 H,0,-3.726759205,-1.9271976188,0.3175320129 H,0,-1.4011388466,-2.6776348509,-0.249630034 C,0,0.7555523417,-1.2331692721,0.3952877647 C,0,0.1741310043,1.6738944396,0.2984134923 H,0,-2.4179142311,2.1535362268,-0.069413554 H,0,-4.2265019781,0.5002961988,0.3678367863 S,0,-2.0471160638,0.3685496274,-2.2740406788 O,0,-3.2194946261,0.9202168652,-2.8640031407 O,0,-1.6752948076,-1.0032386628,-2.0068003414 H,0,1.2241118193,1.4584228783,0.4279004154 H,0,-0.0408770808,2.7316572894,0.2981792609 H,0,1.6288065602,-0.6242548983,0.5808853919 H,0,0.970098037,-2.2923450689,0.4000174033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4837 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.077 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3411 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.5142 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4771 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.342 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3697 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(6,12) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(9,19) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.0797 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.0794 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4237 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.4462 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7913 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6627 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.9863 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0669 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4374 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 94.5845 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.7262 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 95.8511 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 115.9813 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 120.4569 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 123.5514 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 90.0298 calculate D2E/DX2 analytically ! ! A13 A(9,3,15) 122.3886 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 115.717 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 123.2803 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.9975 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 121.3063 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 116.4421 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 120.5799 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 120.132 calculate D2E/DX2 analytically ! ! A21 A(1,6,12) 118.4069 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 121.086 calculate D2E/DX2 analytically ! ! A23 A(3,9,18) 123.6312 calculate D2E/DX2 analytically ! ! A24 A(3,9,19) 123.3474 calculate D2E/DX2 analytically ! ! A25 A(18,9,19) 113.0214 calculate D2E/DX2 analytically ! ! A26 A(4,10,16) 123.6323 calculate D2E/DX2 analytically ! ! A27 A(4,10,17) 123.4519 calculate D2E/DX2 analytically ! ! A28 A(16,10,17) 112.9122 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 130.9845 calculate D2E/DX2 analytically ! ! A30 A(2,15,13) 118.0183 calculate D2E/DX2 analytically ! ! A31 A(3,15,13) 100.4361 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 22.8167 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.5607 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -67.8378 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -165.8522 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 3.7703 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 103.4932 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2096 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 172.8373 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -171.7761 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 1.2708 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -23.6713 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 155.1962 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 166.2371 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -14.8954 calculate D2E/DX2 analytically ! ! D15 D(1,2,15,13) 53.397 calculate D2E/DX2 analytically ! ! D16 D(8,2,15,13) 175.6866 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 3.0174 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -177.8119 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,5) -175.8112 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,10) 3.3595 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 54.1661 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,10) -126.6632 calculate D2E/DX2 analytically ! ! D23 D(2,3,9,18) -178.2866 calculate D2E/DX2 analytically ! ! D24 D(2,3,9,19) 1.6396 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,18) 0.4918 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,19) -179.5821 calculate D2E/DX2 analytically ! ! D27 D(15,3,9,18) 115.4159 calculate D2E/DX2 analytically ! ! D28 D(15,3,9,19) -64.6579 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,13) 1.8727 calculate D2E/DX2 analytically ! ! D30 D(9,3,15,13) -129.0343 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 18.5951 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -176.0629 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,6) -160.5961 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,11) 4.7458 calculate D2E/DX2 analytically ! ! D35 D(3,4,10,16) -0.0162 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,17) -179.2788 calculate D2E/DX2 analytically ! ! D37 D(5,4,10,16) 179.1122 calculate D2E/DX2 analytically ! ! D38 D(5,4,10,17) -0.1504 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -20.9172 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) 166.2252 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) 174.3416 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) 1.4839 calculate D2E/DX2 analytically ! ! D43 D(14,13,15,2) -109.5743 calculate D2E/DX2 analytically ! ! D44 D(14,13,15,3) -143.26 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 -2.902953 -1.222385 0.248381 2 6 0 -1.627243 -1.633356 -0.028323 3 6 0 -0.469180 -0.729999 0.182205 4 6 0 -0.768006 0.727487 0.165813 5 6 0 -2.192048 1.088117 0.010958 6 6 0 -3.187359 0.182017 0.264746 7 1 0 -3.726759 -1.927198 0.317532 8 1 0 -1.401139 -2.677635 -0.249630 9 6 0 0.755552 -1.233169 0.395288 10 6 0 0.174131 1.673894 0.298413 11 1 0 -2.417914 2.153536 -0.069414 12 1 0 -4.226502 0.500296 0.367837 13 16 0 -2.047116 0.368550 -2.274041 14 8 0 -3.219495 0.920217 -2.864003 15 8 0 -1.675295 -1.003239 -2.006800 16 1 0 1.224112 1.458423 0.427900 17 1 0 -0.040877 2.731657 0.298179 18 1 0 1.628807 -0.624255 0.580885 19 1 0 0.970098 -2.292345 0.400017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368539 0.000000 3 C 2.483964 1.483741 0.000000 4 C 2.892546 2.519833 1.487895 0.000000 5 C 2.429028 2.779742 2.510606 1.477136 0.000000 6 C 1.433004 2.411520 2.868288 2.482054 1.369697 7 H 1.086369 2.148005 3.473243 3.978013 3.397271 8 H 2.149701 1.091154 2.201889 3.488310 3.856726 9 C 3.661470 2.453021 1.341102 2.493605 3.771529 10 C 4.226037 3.780161 2.491196 1.341973 2.454500 11 H 3.425362 3.868773 3.489362 2.193432 1.092059 12 H 2.175703 3.386083 3.957973 3.471833 2.147533 13 S 3.102602 3.037626 3.119268 2.778101 2.400000 14 O 3.791817 4.134862 4.423440 3.902144 3.057652 15 O 2.577016 2.076952 2.514183 2.922128 2.951635 16 H 4.924594 4.230540 2.777912 2.138104 3.461375 17 H 4.881436 4.655803 3.489979 2.136103 2.722362 18 H 4.583139 3.462843 2.138148 2.782841 4.225632 19 H 4.020987 2.713655 2.135390 3.492169 4.645219 6 7 8 9 10 6 C 0.000000 7 H 2.177734 0.000000 8 H 3.410685 2.508653 0.000000 9 C 4.191222 4.536390 2.674643 0.000000 10 C 3.677832 5.308971 4.660218 2.966219 0.000000 11 H 2.142568 4.302928 4.940296 4.664398 2.661588 12 H 1.091672 2.478911 4.296881 5.275085 4.554967 13 S 2.789335 3.848104 3.714130 4.188767 3.640794 14 O 3.214817 4.299681 4.804779 5.573244 4.699532 15 O 2.975078 3.234923 2.442624 3.425188 3.987660 16 H 4.595313 5.998811 4.945499 2.732266 1.079655 17 H 4.049955 5.940625 5.604538 4.045192 1.079394 18 H 4.893410 5.518070 3.753225 1.080646 2.734476 19 H 4.839960 4.711752 2.488625 1.080697 4.046596 11 12 13 14 15 11 H 0.000000 12 H 2.489052 0.000000 13 S 2.860778 3.427331 0.000000 14 O 3.158059 3.411039 1.423680 0.000000 15 O 3.777589 3.795810 1.446192 2.611327 0.000000 16 H 3.740970 5.534510 4.380553 5.556252 4.515983 17 H 2.473793 4.743762 4.028100 4.835734 4.683343 18 H 4.951259 5.966125 4.759062 6.144809 4.213886 19 H 5.609354 5.899537 4.830583 6.207018 3.801667 16 17 18 19 16 H 0.000000 17 H 1.799486 0.000000 18 H 2.127141 3.758978 0.000000 19 H 3.759463 5.125723 1.802536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064254 -1.665940 -1.135570 2 6 0 -0.767702 -1.574744 -0.052781 3 6 0 -1.565526 -0.349304 0.198731 4 6 0 -1.040861 0.905370 -0.404884 5 6 0 0.171229 0.758640 -1.236290 6 6 0 0.546196 -0.458949 -1.739228 7 1 0 0.475958 -2.617544 -1.459836 8 1 0 -0.999914 -2.446159 0.561492 9 6 0 -2.699468 -0.410898 0.912129 10 6 0 -1.621646 2.103183 -0.235106 11 1 0 0.604904 1.680059 -1.630632 12 1 0 1.300526 -0.536330 -2.524560 13 16 0 1.414087 0.368074 0.779340 14 8 0 2.766273 0.530920 0.364687 15 8 0 0.689569 -0.806379 1.212013 16 1 0 -2.515114 2.256810 0.351212 17 1 0 -1.249860 3.013240 -0.680822 18 1 0 -3.333330 0.443152 1.103474 19 1 0 -3.074146 -1.322883 1.354629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171438 0.9332770 0.8578826 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 346.5861162810 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423482705764E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0001 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=2.65D-01 Max=4.41D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.05D-02 Max=9.88D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.70D-02 Max=2.43D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.95D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.87D-03 Max=2.30D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.22D-04 Max=5.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.95D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.41D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.20D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.98D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=5.31D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=8.44D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.72D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.92D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 101.73 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 -- -1.17552 -1.10918 -1.08044 -1.01800 -0.99473 Alpha occ. eigenvalues -- -0.90428 -0.84664 -0.77275 -0.74283 -0.72053 Alpha occ. eigenvalues -- -0.63472 -0.61027 -0.60006 -0.58089 -0.54429 Alpha occ. eigenvalues -- -0.54249 -0.52932 -0.52448 -0.51328 -0.49313 Alpha occ. eigenvalues -- -0.47585 -0.45534 -0.44126 -0.43609 -0.42853 Alpha occ. eigenvalues -- -0.40433 -0.38062 -0.34739 -0.31810 Alpha virt. eigenvalues -- -0.03281 -0.01312 0.01640 0.02706 0.04505 Alpha virt. eigenvalues -- 0.08344 0.10188 0.13412 0.13503 0.14911 Alpha virt. eigenvalues -- 0.16259 0.17555 0.18823 0.19457 0.20376 Alpha virt. eigenvalues -- 0.20938 0.21152 0.21317 0.21702 0.22102 Alpha virt. eigenvalues -- 0.22207 0.22621 0.23392 0.28328 0.29287 Alpha virt. eigenvalues -- 0.29789 0.30415 0.33499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302820 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.949707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986619 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914245 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.302167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.033314 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.832955 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852050 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.336195 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.392114 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.831798 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851667 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.820771 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.617082 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.616220 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838120 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841172 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841357 Mulliken charges: 1 1 C -0.302820 2 C 0.050293 3 C 0.013381 4 C 0.085755 5 C -0.302167 6 C -0.033314 7 H 0.167045 8 H 0.147950 9 C -0.336195 10 C -0.392114 11 H 0.168202 12 H 0.148333 13 S 1.179229 14 O -0.617082 15 O -0.616220 16 H 0.161880 17 H 0.160374 18 H 0.158828 19 H 0.158643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135774 2 C 0.198242 3 C 0.013381 4 C 0.085755 5 C -0.133965 6 C 0.115018 9 C -0.018724 10 C -0.069860 13 S 1.179229 14 O -0.617082 15 O -0.616220 APT charges: 1 1 C -0.629434 2 C 0.206300 3 C -0.002883 4 C 0.178183 5 C -0.499465 6 C 0.189773 7 H 0.209232 8 H 0.157949 9 C -0.411893 10 C -0.502449 11 H 0.187106 12 H 0.167902 13 S 1.267989 14 O -0.733911 15 O -0.558042 16 H 0.170097 17 H 0.218734 18 H 0.165698 19 H 0.219096 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.420201 2 C 0.364249 3 C -0.002883 4 C 0.178183 5 C -0.312359 6 C 0.357675 9 C -0.027099 10 C -0.113618 13 S 1.267989 14 O -0.733911 15 O -0.558042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1473 Y= 0.4912 Z= -0.1710 Tot= 2.2094 N-N= 3.465861162810D+02 E-N=-6.214187624399D+02 KE=-3.449435631400D+01 Exact polarizability: 112.523 8.946 118.596 -29.175 -4.572 74.086 Approx polarizability: 90.347 12.151 96.241 -30.169 -4.168 62.335 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 --- -193.3170 -36.2602 -30.5100 -10.4341 -0.0029 0.0043 Low frequencies --- 0.0529 49.8546 77.1308 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 36.7197739 52.9084079 36.1454891 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 -- -193.3152 48.8576 77.0076 Red. masses -- 7.2793 3.8590 7.7990 Frc consts -- 0.1603 0.0054 0.0272 IR Inten -- 13.6851 0.2150 7.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.01 -0.03 0.04 -0.08 -0.11 -0.11 -0.04 2 6 0.30 0.12 0.29 -0.02 0.01 -0.07 -0.03 -0.03 0.02 3 6 0.06 0.03 0.08 0.05 0.03 0.04 0.04 0.02 0.02 4 6 0.04 0.03 0.07 -0.02 0.01 -0.06 0.11 -0.02 0.01 5 6 0.19 0.01 0.28 0.04 0.03 0.03 0.04 -0.12 -0.07 6 6 0.00 -0.03 0.04 0.03 0.05 -0.01 -0.07 -0.15 -0.08 7 1 -0.13 -0.01 -0.06 -0.07 0.03 -0.14 -0.19 -0.14 -0.05 8 1 0.39 0.13 0.34 -0.05 -0.02 -0.13 -0.05 0.00 0.05 9 6 -0.01 -0.04 -0.04 0.18 0.08 0.25 0.03 0.08 0.01 10 6 -0.02 0.01 -0.04 -0.14 -0.02 -0.24 0.26 0.04 0.12 11 1 0.20 -0.01 0.25 0.08 0.04 0.09 0.08 -0.15 -0.12 12 1 -0.12 0.04 -0.08 0.07 0.06 0.02 -0.13 -0.20 -0.13 13 16 -0.11 0.02 -0.12 -0.03 -0.05 0.04 -0.11 -0.01 -0.01 14 8 -0.04 -0.08 -0.01 -0.02 0.03 0.09 -0.11 0.43 0.17 15 8 -0.20 -0.09 -0.25 0.00 -0.11 -0.04 0.10 -0.19 -0.15 16 1 -0.09 0.00 -0.14 -0.21 -0.04 -0.34 0.33 0.12 0.21 17 1 -0.01 0.01 -0.03 -0.19 -0.04 -0.32 0.33 0.02 0.12 18 1 -0.12 -0.09 -0.19 0.25 0.10 0.38 0.08 0.12 0.00 19 1 0.03 -0.04 -0.02 0.24 0.09 0.33 -0.02 0.11 0.02 4 5 6 A A A Frequencies -- 123.8428 146.4481 195.5118 Red. masses -- 6.4045 12.3330 4.9740 Frc consts -- 0.0579 0.1558 0.1120 IR Inten -- 2.8014 5.9423 4.4165 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.08 0.14 0.03 0.06 -0.11 -0.07 -0.08 2 6 0.06 -0.05 -0.10 0.03 0.02 -0.03 -0.21 -0.11 -0.15 3 6 0.09 -0.05 -0.03 0.05 0.03 -0.03 -0.08 -0.07 -0.02 4 6 0.07 -0.04 -0.03 0.07 0.04 0.00 0.04 -0.07 0.08 5 6 0.01 -0.03 -0.13 0.11 0.04 0.06 0.17 -0.06 0.26 6 6 0.04 -0.03 -0.11 0.19 0.04 0.11 0.11 -0.05 0.15 7 1 0.11 -0.03 -0.08 0.18 0.04 0.09 -0.19 -0.08 -0.16 8 1 0.05 -0.07 -0.13 -0.06 0.00 -0.08 -0.31 -0.15 -0.25 9 6 0.22 -0.02 0.18 0.04 0.06 -0.04 -0.04 0.00 0.06 10 6 0.18 -0.01 0.15 0.09 0.05 -0.02 0.04 -0.06 0.01 11 1 -0.05 -0.03 -0.18 0.15 0.04 0.11 0.25 -0.05 0.35 12 1 0.03 -0.02 -0.12 0.29 0.06 0.21 0.22 -0.03 0.25 13 16 -0.15 0.09 -0.01 -0.14 -0.07 0.15 0.04 0.10 -0.03 14 8 -0.10 -0.16 0.04 -0.38 0.07 -0.59 0.03 0.06 -0.08 15 8 -0.25 0.18 0.07 0.06 -0.18 0.18 -0.05 0.12 -0.11 16 1 0.26 0.00 0.28 0.07 0.06 -0.05 -0.06 -0.05 -0.15 17 1 0.19 0.00 0.20 0.12 0.04 0.00 0.14 -0.06 0.10 18 1 0.28 -0.01 0.31 0.07 0.07 -0.04 0.08 0.06 0.20 19 1 0.27 -0.02 0.23 0.01 0.06 -0.06 -0.12 0.00 -0.01 7 8 9 A A A Frequencies -- 238.0393 283.2821 307.3672 Red. masses -- 4.6412 14.0185 14.1772 Frc consts -- 0.1549 0.6628 0.7891 IR Inten -- 5.0934 27.0609 101.7873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.02 -0.19 0.04 -0.05 0.07 0.09 -0.02 0.05 2 6 0.07 -0.01 0.02 -0.03 0.00 0.01 0.07 0.05 0.07 3 6 0.09 -0.01 0.06 -0.05 0.00 -0.05 -0.09 0.00 -0.09 4 6 0.09 -0.01 0.06 -0.07 -0.02 -0.09 -0.10 -0.02 -0.14 5 6 0.07 -0.03 0.04 -0.11 -0.03 -0.12 -0.12 -0.04 -0.14 6 6 -0.20 -0.02 -0.18 0.03 -0.06 0.05 0.01 -0.05 -0.01 7 1 -0.37 -0.04 -0.35 0.14 -0.05 0.19 0.13 -0.04 0.16 8 1 0.20 0.01 0.10 -0.04 0.02 0.05 0.09 0.08 0.12 9 6 0.01 -0.08 -0.08 -0.01 0.08 0.03 0.02 0.00 0.09 10 6 0.01 -0.02 -0.11 -0.01 0.00 0.06 0.00 0.00 0.06 11 1 0.17 -0.05 0.12 -0.19 -0.05 -0.23 -0.14 -0.05 -0.17 12 1 -0.36 -0.04 -0.33 0.14 -0.07 0.15 0.04 -0.04 0.02 13 16 0.04 0.07 0.17 -0.07 0.32 0.24 0.26 -0.14 0.28 14 8 -0.02 -0.03 -0.06 -0.01 -0.36 -0.01 0.04 0.23 -0.16 15 8 0.01 0.06 0.08 0.29 -0.22 -0.46 -0.48 0.11 -0.36 16 1 -0.02 0.00 -0.17 0.07 0.00 0.17 0.06 -0.01 0.15 17 1 -0.01 -0.06 -0.20 -0.02 0.01 0.07 0.03 0.03 0.14 18 1 -0.05 -0.11 -0.12 0.01 0.11 -0.03 -0.02 -0.02 0.06 19 1 -0.01 -0.11 -0.16 -0.01 0.13 0.13 0.15 0.03 0.25 10 11 12 A A A Frequencies -- 330.3042 397.8119 419.8060 Red. masses -- 2.5496 2.4695 2.8128 Frc consts -- 0.1639 0.2303 0.2921 IR Inten -- 0.6800 1.1023 1.3894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.15 0.06 0.05 0.02 -0.02 0.04 2 6 0.03 -0.04 0.01 0.01 -0.06 -0.04 -0.06 -0.05 -0.04 3 6 0.07 -0.03 0.00 -0.07 -0.11 0.03 0.15 0.04 0.19 4 6 0.07 -0.03 0.00 0.00 -0.10 0.11 0.12 0.05 0.18 5 6 0.04 0.00 -0.01 -0.03 0.01 0.06 -0.07 0.02 -0.10 6 6 0.00 -0.01 -0.03 -0.09 0.07 -0.11 0.04 0.00 0.06 7 1 -0.01 -0.01 -0.05 0.40 0.12 0.19 0.00 -0.01 0.00 8 1 0.03 -0.04 0.01 0.05 -0.10 -0.08 -0.23 -0.11 -0.19 9 6 0.01 0.24 -0.07 -0.08 0.09 0.04 0.00 -0.04 -0.06 10 6 -0.15 -0.15 0.11 0.10 -0.02 -0.09 -0.03 0.01 -0.06 11 1 0.04 0.00 -0.01 -0.11 0.06 0.07 -0.18 0.00 -0.25 12 1 -0.04 -0.02 -0.06 -0.29 0.14 -0.31 0.08 -0.02 0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 8 -0.02 0.01 0.01 -0.01 0.00 -0.02 -0.06 0.02 -0.09 16 1 -0.17 -0.41 0.17 0.04 0.18 -0.24 0.11 0.06 0.15 17 1 -0.38 -0.03 0.20 0.29 -0.13 -0.16 -0.30 -0.07 -0.46 18 1 0.18 0.41 -0.21 0.13 0.24 0.07 0.08 -0.02 0.10 19 1 -0.22 0.38 0.01 -0.30 0.17 0.00 -0.22 -0.14 -0.45 13 14 15 A A A Frequencies -- 444.4210 480.1959 548.5574 Red. masses -- 2.4835 4.4525 3.5574 Frc consts -- 0.2890 0.6049 0.6307 IR Inten -- 5.7277 0.5030 0.4227 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.11 -0.03 0.18 0.08 0.10 -0.08 -0.13 2 6 -0.08 0.00 -0.05 -0.11 0.17 0.03 0.10 0.18 -0.11 3 6 0.01 0.07 -0.12 -0.13 0.09 0.09 -0.09 0.07 0.04 4 6 0.07 0.12 0.03 0.17 -0.10 -0.04 -0.07 0.04 0.05 5 6 0.07 -0.02 0.06 0.17 0.01 -0.12 -0.05 -0.21 0.08 6 6 -0.14 -0.06 -0.04 0.10 0.01 -0.16 0.10 -0.12 -0.11 7 1 0.32 -0.05 0.33 -0.03 0.11 0.26 0.04 -0.16 0.02 8 1 -0.18 0.06 0.00 -0.09 0.12 -0.03 0.19 0.21 -0.02 9 6 0.09 -0.05 -0.02 -0.14 -0.09 0.10 -0.09 0.04 0.05 10 6 -0.09 0.05 0.03 0.02 -0.20 0.01 -0.07 0.06 0.04 11 1 0.14 -0.08 -0.01 0.12 0.04 -0.08 -0.02 -0.19 0.11 12 1 -0.36 -0.07 -0.26 0.01 -0.15 -0.22 0.16 0.05 -0.06 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 8 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.02 -0.01 0.05 16 1 -0.24 -0.15 -0.14 0.00 -0.44 0.06 0.10 0.11 0.28 17 1 -0.12 0.16 0.23 -0.18 -0.09 0.09 -0.26 0.01 -0.22 18 1 0.12 -0.10 0.28 -0.26 -0.23 0.26 0.11 0.11 0.39 19 1 0.13 -0.17 -0.21 0.01 -0.23 -0.05 -0.30 -0.05 -0.30 16 17 18 A A A Frequencies -- 597.5557 598.5122 715.0807 Red. masses -- 1.3442 1.1384 3.0978 Frc consts -- 0.2828 0.2403 0.9333 IR Inten -- 7.1242 3.1985 3.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.02 0.03 0.00 0.02 0.03 0.05 0.05 2 6 0.00 -0.03 0.06 -0.04 -0.01 -0.03 -0.04 -0.03 0.00 3 6 -0.03 -0.03 -0.08 0.01 0.01 0.00 0.16 0.04 0.23 4 6 -0.02 -0.02 -0.07 -0.02 0.00 -0.03 -0.18 -0.03 -0.24 5 6 0.03 0.06 0.00 0.04 -0.01 0.05 0.02 -0.04 0.05 6 6 -0.04 0.03 0.03 -0.03 0.00 -0.03 -0.01 -0.01 -0.08 7 1 0.02 0.05 0.02 0.10 0.02 0.08 0.01 0.03 0.04 8 1 0.15 0.03 0.19 -0.10 -0.04 -0.08 -0.31 -0.17 -0.30 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 10 6 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.03 11 1 0.12 0.06 0.11 0.13 0.00 0.16 0.24 -0.02 0.33 12 1 0.02 -0.02 0.09 -0.09 0.01 -0.08 -0.05 -0.01 -0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.25 0.05 0.32 0.32 0.09 0.47 -0.04 0.01 -0.02 17 1 -0.16 -0.07 -0.27 -0.31 -0.08 -0.42 0.22 0.10 0.36 18 1 0.33 0.11 0.48 -0.20 -0.08 -0.31 0.08 0.03 0.06 19 1 -0.24 -0.10 -0.42 0.21 0.06 0.30 -0.23 -0.08 -0.39 19 20 21 A A A Frequencies -- 792.0269 821.5462 839.3125 Red. masses -- 1.2049 5.4862 3.2014 Frc consts -- 0.4453 2.1816 1.3287 IR Inten -- 102.8765 0.2855 0.8889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.04 -0.12 0.28 0.11 -0.05 0.03 0.00 2 6 -0.02 -0.02 -0.03 -0.08 -0.11 0.16 -0.04 0.19 -0.04 3 6 0.02 0.00 0.05 0.03 -0.09 -0.15 0.10 0.11 -0.06 4 6 0.02 0.02 0.02 -0.04 0.06 0.15 -0.03 -0.16 0.04 5 6 -0.01 0.00 -0.04 -0.06 -0.22 0.02 -0.13 -0.06 0.11 6 6 -0.03 0.01 -0.04 0.21 -0.03 -0.25 -0.06 0.02 0.04 7 1 0.46 0.06 0.36 -0.24 0.18 0.16 0.08 0.00 0.28 8 1 0.34 0.10 0.27 -0.11 -0.19 0.00 -0.16 0.25 0.02 9 6 0.00 0.00 0.00 0.13 -0.03 -0.07 0.14 0.06 -0.10 10 6 0.00 0.01 0.00 -0.09 0.10 0.04 0.04 -0.19 0.01 11 1 0.29 0.00 0.31 -0.04 -0.12 0.25 -0.28 0.02 0.10 12 1 0.35 -0.03 0.33 0.28 -0.14 -0.13 0.06 0.15 0.14 13 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.03 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.00 16 1 -0.06 -0.02 -0.08 -0.11 0.30 -0.06 0.06 0.08 -0.06 17 1 0.01 0.03 0.05 0.00 0.00 -0.12 0.32 -0.35 -0.13 18 1 -0.06 -0.02 -0.10 0.28 0.10 -0.10 -0.02 -0.10 0.01 19 1 0.00 0.01 0.04 0.08 0.07 0.05 0.39 -0.12 -0.23 22 23 24 A A A Frequencies -- 901.7713 919.3597 946.6341 Red. masses -- 1.7454 1.9973 1.6240 Frc consts -- 0.8363 0.9946 0.8574 IR Inten -- 9.7347 4.5656 4.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.08 0.02 -0.01 0.00 -0.03 -0.01 0.00 2 6 0.02 0.02 0.00 0.07 0.02 0.05 0.01 0.14 -0.01 3 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.03 0.01 -0.04 -0.01 4 6 0.02 -0.01 0.04 0.04 0.01 0.03 -0.01 0.00 0.01 5 6 -0.06 0.01 -0.06 -0.04 0.01 -0.05 0.03 0.03 -0.02 6 6 -0.03 0.01 -0.01 -0.10 -0.01 -0.05 -0.02 -0.02 0.03 7 1 -0.46 -0.10 -0.40 0.03 0.00 -0.01 -0.02 -0.07 0.22 8 1 -0.11 0.03 -0.03 -0.47 -0.18 -0.44 -0.22 0.09 -0.15 9 6 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.04 -0.14 0.01 10 6 0.00 -0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.01 11 1 0.45 0.03 0.56 0.26 -0.01 0.24 0.08 0.00 -0.02 12 1 0.04 0.02 0.05 0.40 -0.02 0.42 -0.06 -0.09 0.00 13 16 0.00 -0.03 0.00 -0.01 0.05 -0.01 0.00 -0.01 0.00 14 8 -0.08 -0.02 0.03 0.11 0.02 -0.03 -0.04 -0.01 0.01 15 8 0.06 0.09 -0.05 -0.08 -0.12 0.06 0.02 0.04 -0.02 16 1 -0.04 0.02 -0.07 -0.03 -0.07 -0.05 0.00 0.10 -0.01 17 1 0.04 -0.07 -0.06 -0.04 0.00 -0.02 0.07 -0.06 -0.04 18 1 -0.06 -0.04 0.07 0.03 0.02 0.05 0.46 0.32 -0.34 19 1 0.08 -0.03 -0.02 -0.01 0.02 0.05 -0.47 0.24 0.24 25 26 27 A A A Frequencies -- 950.1635 972.7566 984.6895 Red. masses -- 1.6257 1.9799 1.5779 Frc consts -- 0.8648 1.1038 0.9014 IR Inten -- 3.8511 28.6368 13.3554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.06 0.01 0.06 0.08 0.01 0.07 2 6 0.00 -0.01 -0.01 -0.12 0.02 -0.08 -0.05 0.00 -0.04 3 6 0.00 0.00 0.01 0.03 0.00 0.02 0.01 0.00 0.01 4 6 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 5 6 0.09 0.07 -0.09 -0.07 0.00 -0.03 0.09 0.01 0.06 6 6 0.04 -0.02 0.00 0.03 0.01 0.02 -0.11 0.00 -0.10 7 1 0.01 -0.05 0.03 -0.33 -0.07 -0.18 -0.30 -0.04 -0.24 8 1 0.05 0.02 0.06 0.42 0.26 0.46 0.16 0.08 0.16 9 6 -0.01 0.03 0.00 0.04 -0.05 0.00 0.00 -0.02 0.00 10 6 -0.12 -0.03 0.09 0.03 0.00 -0.01 -0.03 -0.01 0.01 11 1 0.21 0.03 0.00 0.16 0.03 0.30 -0.27 -0.03 -0.42 12 1 -0.11 -0.18 -0.13 -0.16 0.05 -0.16 0.48 -0.05 0.45 13 16 0.00 0.01 0.00 -0.02 0.04 0.00 0.00 -0.01 0.00 14 8 0.04 0.01 -0.01 0.11 0.02 -0.03 -0.01 0.00 0.00 15 8 -0.03 -0.04 0.02 -0.07 -0.10 0.04 0.01 0.01 0.00 16 1 -0.06 0.67 -0.10 -0.02 -0.15 -0.04 0.04 0.15 0.06 17 1 0.42 -0.34 -0.21 -0.08 0.05 0.03 0.12 -0.05 0.02 18 1 -0.10 -0.06 0.05 0.14 0.10 -0.23 0.04 0.03 -0.06 19 1 0.07 -0.04 -0.05 -0.16 0.07 0.05 -0.07 0.03 0.02 28 29 30 A A A Frequencies -- 1027.3806 1038.1132 1123.7282 Red. masses -- 1.3841 1.3601 1.6828 Frc consts -- 0.8608 0.8636 1.2520 IR Inten -- 34.1300 138.5394 11.5882 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 0.01 0.15 0.01 2 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.04 -0.05 3 6 0.01 0.01 0.02 -0.03 -0.01 -0.04 0.00 -0.03 0.00 4 6 -0.03 -0.01 -0.05 -0.01 0.00 -0.02 0.03 0.02 -0.02 5 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 -0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.06 0.12 7 1 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.09 0.24 -0.19 8 1 0.03 0.00 0.01 -0.05 -0.01 -0.03 0.45 -0.26 -0.31 9 6 -0.03 -0.01 -0.06 0.08 0.03 0.13 0.00 0.01 0.00 10 6 0.09 0.02 0.13 0.03 0.01 0.05 -0.01 -0.01 0.01 11 1 -0.05 0.00 -0.07 -0.03 0.00 -0.04 0.41 -0.40 -0.26 12 1 0.02 -0.01 0.02 0.01 0.00 0.01 -0.12 -0.22 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.36 -0.09 -0.52 -0.15 -0.04 -0.21 -0.01 0.03 -0.01 17 1 -0.35 -0.11 -0.52 -0.15 -0.04 -0.22 0.07 -0.05 -0.02 18 1 0.14 0.05 0.22 -0.33 -0.13 -0.53 -0.02 -0.01 0.00 19 1 0.13 0.05 0.22 -0.33 -0.13 -0.54 0.04 -0.02 -0.02 31 32 33 A A A Frequencies -- 1153.3174 1186.2284 1195.0467 Red. masses -- 1.4348 1.0689 17.9957 Frc consts -- 1.1244 0.8862 15.1422 IR Inten -- 14.9641 2.6311 209.5671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.01 -0.02 2 6 -0.01 -0.07 0.05 -0.02 0.00 0.01 -0.07 -0.04 -0.02 3 6 -0.02 0.10 -0.01 0.00 -0.04 0.00 0.01 0.01 0.01 4 6 0.07 0.03 -0.05 0.04 0.02 -0.03 0.01 0.00 -0.01 5 6 -0.04 -0.06 0.02 -0.01 0.01 0.01 -0.02 0.03 -0.02 6 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 7 1 0.33 0.27 -0.38 -0.33 -0.30 0.43 -0.09 -0.08 0.10 8 1 -0.27 0.16 0.24 0.18 -0.16 -0.13 0.08 0.00 0.09 9 6 -0.01 -0.05 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.02 -0.04 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 11 1 0.15 -0.19 -0.12 0.18 -0.13 -0.15 -0.08 0.15 0.23 12 1 0.02 0.53 -0.04 0.05 0.67 -0.03 0.02 -0.01 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.22 -0.15 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.62 -0.08 0.19 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.35 0.14 16 1 0.00 0.09 -0.02 0.00 0.05 -0.01 0.00 0.04 -0.01 17 1 0.16 -0.15 -0.08 0.04 -0.03 -0.02 0.01 0.00 0.02 18 1 0.07 0.05 -0.05 -0.03 -0.02 0.02 0.01 0.01 -0.05 19 1 -0.20 0.09 0.10 0.02 -0.02 -0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1253.2263 1308.2927 1329.0055 Red. masses -- 1.3714 1.3053 1.2121 Frc consts -- 1.2690 1.3163 1.2614 IR Inten -- 0.3066 12.6348 24.6625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 0.03 -0.02 0.04 -0.08 -0.02 0.01 0.01 -0.02 3 6 0.03 -0.11 0.02 0.01 0.05 -0.02 0.04 -0.06 -0.01 4 6 -0.08 -0.04 0.06 0.02 0.04 -0.02 0.06 0.00 -0.04 5 6 0.02 0.02 -0.01 -0.06 0.01 0.05 -0.01 -0.03 0.00 6 6 0.01 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.02 0.03 7 1 0.00 0.02 -0.01 -0.22 -0.20 0.31 -0.04 0.01 0.04 8 1 -0.42 0.38 0.32 -0.12 0.08 0.12 -0.12 0.13 0.09 9 6 0.01 0.04 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.02 10 6 0.02 0.03 -0.02 -0.01 0.00 0.01 0.01 -0.03 0.00 11 1 0.45 -0.35 -0.38 0.10 -0.11 -0.09 -0.12 0.07 0.11 12 1 0.01 0.05 -0.01 -0.03 -0.41 0.01 -0.02 0.01 0.02 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.10 0.02 -0.01 -0.34 0.08 0.03 0.51 -0.12 17 1 -0.11 0.09 0.05 0.32 -0.22 -0.17 -0.33 0.21 0.19 18 1 -0.07 -0.06 0.05 -0.20 -0.19 0.16 -0.31 -0.31 0.26 19 1 0.13 -0.06 -0.06 -0.31 0.20 0.15 -0.33 0.23 0.15 37 38 39 A A A Frequencies -- 1346.6212 1374.9491 1417.6244 Red. masses -- 1.4123 2.1789 4.4707 Frc consts -- 1.5089 2.4269 5.2936 IR Inten -- 3.1706 22.2633 33.3464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.05 -0.01 -0.08 0.02 0.06 0.24 -0.09 2 6 -0.04 0.08 0.01 -0.02 -0.03 0.04 0.09 -0.16 -0.07 3 6 0.04 -0.06 -0.01 -0.01 0.19 -0.04 -0.02 0.18 -0.02 4 6 -0.06 0.01 0.04 -0.13 -0.10 0.10 -0.15 -0.09 0.12 5 6 0.06 0.00 -0.04 0.01 0.05 0.00 0.17 -0.04 -0.15 6 6 0.00 -0.04 0.00 0.04 0.05 -0.05 -0.12 -0.21 0.13 7 1 0.17 0.16 -0.23 0.04 -0.03 -0.03 -0.22 -0.07 0.31 8 1 0.13 -0.08 -0.12 0.30 -0.28 -0.22 -0.19 0.17 0.21 9 6 0.05 0.02 -0.03 0.06 -0.03 -0.03 0.00 -0.02 0.00 10 6 -0.02 0.06 0.00 0.05 -0.05 -0.03 0.01 0.03 -0.01 11 1 -0.09 0.11 0.07 0.34 -0.23 -0.28 -0.21 0.23 0.24 12 1 0.03 0.29 -0.02 0.03 -0.05 -0.04 -0.04 0.47 0.08 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 -0.04 -0.41 0.11 0.04 0.18 -0.06 -0.02 -0.15 0.04 17 1 0.28 -0.15 -0.16 -0.34 0.19 0.19 -0.03 0.03 0.02 18 1 -0.28 -0.30 0.24 -0.07 -0.12 0.08 0.06 0.07 -0.06 19 1 -0.30 0.23 0.13 -0.31 0.24 0.13 -0.05 0.04 0.02 40 41 42 A A A Frequencies -- 1579.3136 1670.6429 1758.7160 Red. masses -- 9.9684 9.1662 9.9065 Frc consts -- 14.6492 15.0732 18.0535 IR Inten -- 136.3192 28.9838 2.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 -0.36 -0.26 0.04 0.33 0.02 0.01 -0.02 2 6 -0.33 0.06 0.30 0.28 -0.08 -0.30 0.01 -0.03 0.00 3 6 0.03 -0.04 -0.01 0.03 0.04 -0.02 -0.41 -0.08 0.27 4 6 0.03 -0.02 0.00 0.01 0.05 -0.02 -0.18 0.48 0.03 5 6 -0.18 0.37 0.12 -0.17 0.35 0.17 0.04 0.00 -0.03 6 6 0.05 -0.44 -0.07 0.12 -0.39 -0.15 0.01 -0.03 0.00 7 1 0.20 -0.04 -0.14 0.07 0.26 -0.15 0.00 -0.02 -0.01 8 1 -0.04 -0.13 0.12 -0.01 0.17 -0.05 -0.08 0.02 0.06 9 6 0.02 0.00 -0.01 -0.07 0.00 0.04 0.32 0.03 -0.20 10 6 0.02 0.00 -0.01 0.04 -0.07 -0.01 0.16 -0.35 -0.04 11 1 0.11 0.12 -0.02 0.11 0.10 -0.09 -0.07 0.08 0.04 12 1 0.12 -0.20 -0.07 0.13 0.25 -0.12 0.01 0.00 -0.03 13 16 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.04 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.02 -0.02 0.05 0.02 -0.04 0.17 -0.02 -0.11 17 1 -0.01 0.02 0.02 -0.02 -0.03 0.02 -0.05 -0.18 0.07 18 1 -0.01 -0.04 0.02 -0.02 0.05 -0.01 0.11 -0.17 -0.04 19 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.09 0.16 -0.09 43 44 45 A A A Frequencies -- 1764.1191 2724.3850 2728.3464 Red. masses -- 9.8121 1.0947 1.0946 Frc consts -- 17.9914 4.7871 4.8005 IR Inten -- 6.3528 38.5046 40.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.03 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.42 -0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.25 0.40 0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.06 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.01 -0.02 -0.01 0.00 0.01 0.00 8 1 0.06 -0.07 -0.02 0.03 0.11 -0.08 0.00 0.00 0.00 9 6 -0.34 -0.01 0.21 -0.01 0.09 -0.01 0.00 0.01 0.00 10 6 0.17 -0.34 -0.05 0.01 0.00 -0.01 -0.06 -0.03 0.05 11 1 -0.08 0.03 0.05 0.01 0.03 -0.01 -0.06 -0.14 0.06 12 1 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.05 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.02 -0.12 -0.07 0.01 0.05 0.59 -0.15 -0.38 17 1 -0.10 -0.15 0.10 -0.02 -0.07 0.03 0.19 0.58 -0.25 18 1 -0.12 0.18 0.04 0.45 -0.54 -0.15 0.06 -0.06 -0.02 19 1 -0.04 -0.20 0.08 -0.27 -0.54 0.29 -0.03 -0.07 0.04 46 47 48 A A A Frequencies -- 2738.9847 2741.0991 2749.9414 Red. masses -- 1.0715 1.0713 1.0738 Frc consts -- 4.7360 4.7427 4.7844 IR Inten -- 83.3992 66.4801 116.0159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.02 -0.02 -0.05 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.04 0.01 0.00 0.01 0.00 -0.02 -0.05 0.02 6 6 0.03 -0.01 -0.04 -0.02 0.01 0.02 -0.03 0.00 0.03 7 1 0.07 -0.17 -0.06 0.04 -0.11 -0.04 -0.10 0.22 0.08 8 1 0.10 0.35 -0.25 0.18 0.68 -0.48 -0.01 -0.04 0.03 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.22 0.47 -0.20 -0.08 -0.18 0.07 0.31 0.66 -0.27 12 1 -0.45 0.05 0.48 0.30 -0.03 -0.32 0.38 -0.04 -0.40 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.02 -0.06 -0.03 0.01 0.02 0.09 -0.02 -0.06 17 1 0.03 0.08 -0.04 -0.01 -0.02 0.01 0.00 0.01 0.00 18 1 -0.04 0.05 0.01 -0.06 0.08 0.02 0.01 -0.01 0.00 19 1 0.02 0.04 -0.02 0.02 0.04 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2767.2299 2780.7154 2789.1542 Red. masses -- 1.0755 1.0547 1.0543 Frc consts -- 4.8523 4.8050 4.8326 IR Inten -- 205.6929 225.5003 140.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.35 0.81 0.29 -0.03 0.08 0.03 0.03 -0.06 -0.02 8 1 0.05 0.17 -0.12 0.01 0.03 -0.02 -0.01 -0.03 0.02 9 6 0.01 0.00 0.00 -0.05 -0.01 0.03 0.03 0.00 -0.02 10 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 11 1 -0.05 -0.10 0.04 0.00 0.00 0.00 0.02 0.05 -0.02 12 1 -0.15 0.02 0.16 0.00 0.00 0.00 0.03 0.00 -0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.01 0.02 -0.27 0.05 0.18 -0.49 0.08 0.32 17 1 0.01 0.02 -0.01 0.12 0.30 -0.15 0.22 0.54 -0.26 18 1 -0.06 0.08 0.02 0.35 -0.47 -0.10 -0.19 0.25 0.06 19 1 -0.03 -0.08 0.04 0.22 0.54 -0.26 -0.12 -0.29 0.14 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1189.565041933.768102103.71576 X 0.99835 -0.02703 -0.05075 Y 0.02576 0.99934 -0.02560 Z 0.05141 0.02425 0.99838 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07281 0.04479 0.04117 Rotational constants (GHZ): 1.51714 0.93328 0.85788 1 imaginary frequencies ignored. Zero-point vibrational energy 344686.3 (Joules/Mol) 82.38199 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.30 110.80 178.18 210.71 281.30 (Kelvin) 342.49 407.58 442.23 475.23 572.36 604.01 639.42 690.89 789.25 859.75 861.12 1028.84 1139.55 1182.02 1207.58 1297.45 1322.75 1361.99 1367.07 1399.58 1416.75 1478.17 1493.61 1616.79 1659.36 1706.72 1719.40 1803.11 1882.34 1912.14 1937.49 1978.24 2039.64 2272.28 2403.68 2530.40 2538.17 3919.78 3925.48 3940.78 3943.83 3956.55 3981.42 4000.82 4012.97 Zero-point correction= 0.131284 (Hartree/Particle) Thermal correction to Energy= 0.141815 Thermal correction to Enthalpy= 0.142759 Thermal correction to Gibbs Free Energy= 0.094825 Sum of electronic and zero-point Energies= 0.135519 Sum of electronic and thermal Energies= 0.146050 Sum of electronic and thermal Enthalpies= 0.146994 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.990 39.007 100.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.960 Vibrational 87.213 33.046 29.661 Vibration 1 0.595 1.978 4.863 Vibration 2 0.599 1.964 3.966 Vibration 3 0.610 1.929 3.040 Vibration 4 0.617 1.907 2.718 Vibration 5 0.636 1.846 2.175 Vibration 6 0.656 1.782 1.817 Vibration 7 0.682 1.705 1.514 Vibration 8 0.697 1.660 1.376 Vibration 9 0.713 1.615 1.259 Vibration 10 0.764 1.475 0.971 Vibration 11 0.782 1.427 0.893 Vibration 12 0.804 1.373 0.813 Vibration 13 0.837 1.294 0.710 Vibration 14 0.904 1.143 0.547 Vibration 15 0.955 1.037 0.454 Vibration 16 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.241912D-43 -43.616343 -100.430341 Total V=0 0.588852D+17 16.770006 38.614365 Vib (Bot) 0.358845D-57 -57.445093 -132.272216 Vib (Bot) 1 0.423160D+01 0.626504 1.442580 Vib (Bot) 2 0.267555D+01 0.427412 0.984153 Vib (Bot) 3 0.164865D+01 0.217127 0.499954 Vib (Bot) 4 0.138598D+01 0.141758 0.326410 Vib (Bot) 5 0.102160D+01 0.009279 0.021366 Vib (Bot) 6 0.824467D+00 -0.083827 -0.193019 Vib (Bot) 7 0.677513D+00 -0.169082 -0.389326 Vib (Bot) 8 0.616139D+00 -0.210321 -0.484283 Vib (Bot) 9 0.565574D+00 -0.247511 -0.569915 Vib (Bot) 10 0.448758D+00 -0.347988 -0.801271 Vib (Bot) 11 0.418325D+00 -0.378486 -0.871496 Vib (Bot) 12 0.387608D+00 -0.411607 -0.947760 Vib (Bot) 13 0.348230D+00 -0.458134 -1.054893 Vib (Bot) 14 0.286478D+00 -0.542908 -1.250093 Vib (Bot) 15 0.250512D+00 -0.601171 -1.384247 Vib (Bot) 16 0.249867D+00 -0.602292 -1.386828 Vib (V=0) 0.873485D+03 2.941255 6.772491 Vib (V=0) 1 0.476104D+01 0.677701 1.560465 Vib (V=0) 2 0.322186D+01 0.508107 1.169960 Vib (V=0) 3 0.222280D+01 0.346900 0.798767 Vib (V=0) 4 0.197341D+01 0.295218 0.679765 Vib (V=0) 5 0.163739D+01 0.214152 0.493104 Vib (V=0) 6 0.146423D+01 0.165610 0.381331 Vib (V=0) 7 0.134204D+01 0.127764 0.294188 Vib (V=0) 8 0.129349D+01 0.111763 0.257344 Vib (V=0) 9 0.125490D+01 0.098609 0.227056 Vib (V=0) 10 0.117185D+01 0.068872 0.158585 Vib (V=0) 11 0.115192D+01 0.061421 0.141428 Vib (V=0) 12 0.113265D+01 0.054094 0.124556 Vib (V=0) 13 0.110931D+01 0.045055 0.103742 Vib (V=0) 14 0.107625D+01 0.031915 0.073487 Vib (V=0) 15 0.105925D+01 0.024997 0.057558 Vib (V=0) 16 0.105896D+01 0.024878 0.057285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.787474D+06 5.896236 13.576586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005704 0.000009721 -0.000000478 2 6 0.000228125 -0.002978077 0.009333055 3 6 0.000013712 0.000018203 0.000001973 4 6 -0.000060193 -0.000047253 -0.000010530 5 6 -0.000386364 0.001815441 0.005741507 6 6 0.000013369 0.000014296 -0.000001747 7 1 -0.000005661 -0.000003933 0.000006297 8 1 -0.000001553 0.000003297 -0.000019177 9 6 -0.000008435 -0.000012556 0.000004595 10 6 0.000031496 0.000029591 -0.000004385 11 1 -0.000001649 -0.000013804 0.000005623 12 1 0.000002061 -0.000000347 -0.000003055 13 16 0.000417521 -0.001802546 -0.005728265 14 8 -0.000029676 -0.000009758 -0.000007068 15 8 -0.000223161 0.002971176 -0.009310908 16 1 0.000004770 0.000005977 -0.000001245 17 1 0.000006729 0.000003996 0.000003643 18 1 0.000001949 -0.000002990 -0.000006259 19 1 0.000002662 -0.000000434 -0.000003578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009333055 RMS 0.002153150 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007406806 RMS 0.001055945 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 --- 0.00162 0.00694 0.00948 0.01049 0.01194 Eigenvalues --- 0.01723 0.01838 0.01903 0.02079 0.02259 Eigenvalues --- 0.02378 0.02822 0.02977 0.03067 0.04290 Eigenvalues --- 0.04405 0.06108 0.08139 0.08538 0.08595 Eigenvalues --- 0.09467 0.10220 0.10552 0.10650 0.10810 Eigenvalues --- 0.10992 0.11225 0.13583 0.14608 0.15941 Eigenvalues --- 0.17165 0.25604 0.26356 0.26853 0.26927 Eigenvalues --- 0.27306 0.27878 0.27946 0.28084 0.33080 Eigenvalues --- 0.37286 0.37853 0.42173 0.47012 0.52342 Eigenvalues --- 0.58014 0.65166 0.75267 0.766491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 64.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042142 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58616 -0.00003 0.00000 0.00001 0.00001 2.58617 R2 2.70798 0.00011 0.00000 -0.00002 -0.00002 2.70797 R3 2.05294 0.00001 0.00000 0.00003 0.00003 2.05297 R4 2.80386 -0.00041 0.00000 0.00003 0.00003 2.80390 R5 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R6 3.92487 0.00741 0.00000 0.00000 0.00000 3.92487 R7 2.81171 -0.00003 0.00000 -0.00001 -0.00001 2.81170 R8 2.53432 0.00000 0.00000 -0.00001 -0.00001 2.53431 R9 4.75112 0.00239 0.00000 -0.00105 -0.00105 4.75007 R10 2.79138 -0.00001 0.00000 -0.00001 -0.00001 2.79138 R11 2.53596 0.00006 0.00000 0.00008 0.00008 2.53604 R12 2.58835 0.00013 0.00000 -0.00002 -0.00002 2.58833 R13 2.06369 -0.00001 0.00000 -0.00005 -0.00005 2.06364 R14 4.53534 0.00573 0.00000 0.00000 0.00000 4.53534 R15 2.06296 0.00000 0.00000 0.00000 0.00000 2.06297 R16 2.04213 0.00000 0.00000 -0.00001 -0.00001 2.04212 R17 2.04222 0.00000 0.00000 0.00000 0.00000 2.04223 R18 2.04025 0.00000 0.00000 0.00000 0.00000 2.04026 R19 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 R20 2.69036 0.00002 0.00000 0.00012 0.00012 2.69049 R21 2.73291 -0.00005 0.00000 0.00007 0.00007 2.73298 A1 2.07330 -0.00008 0.00000 0.00001 0.00001 2.07331 A2 2.12341 0.00005 0.00000 0.00001 0.00001 2.12343 A3 2.07670 0.00002 0.00000 0.00000 0.00000 2.07670 A4 2.11302 0.00004 0.00000 0.00001 0.00001 2.11303 A5 2.11948 0.00002 0.00000 0.00003 0.00003 2.11951 A6 1.65081 0.00084 0.00000 0.00036 0.00036 1.65117 A7 2.03726 0.00001 0.00000 0.00003 0.00003 2.03729 A8 1.67292 0.00014 0.00000 -0.00033 -0.00032 1.67259 A9 2.02425 0.00036 0.00000 -0.00005 -0.00005 2.02420 A10 2.10237 -0.00074 0.00000 -0.00010 -0.00010 2.10227 A11 2.15638 0.00036 0.00000 0.00015 0.00015 2.15653 A12 1.57132 -0.00023 0.00000 -0.00017 -0.00017 1.57115 A13 2.13608 -0.00098 0.00000 -0.00034 -0.00034 2.13575 A14 2.01964 -0.00015 0.00000 0.00007 0.00007 2.01971 A15 2.15165 0.00008 0.00000 -0.00008 -0.00008 2.15157 A16 2.11181 0.00007 0.00000 0.00001 0.00001 2.11182 A17 2.11719 -0.00009 0.00000 0.00000 0.00000 2.11720 A18 2.03230 0.00009 0.00000 0.00003 0.00003 2.03233 A19 2.10452 -0.00001 0.00000 -0.00004 -0.00004 2.10448 A20 2.09670 0.00013 0.00000 0.00003 0.00003 2.09673 A21 2.06659 -0.00005 0.00000 -0.00002 -0.00002 2.06657 A22 2.11335 -0.00008 0.00000 -0.00002 -0.00002 2.11333 A23 2.15777 0.00000 0.00000 0.00003 0.00003 2.15780 A24 2.15282 0.00000 0.00000 0.00000 0.00000 2.15282 A25 1.97260 0.00000 0.00000 -0.00003 -0.00003 1.97256 A26 2.15779 0.00000 0.00000 0.00003 0.00003 2.15782 A27 2.15464 0.00001 0.00000 0.00006 0.00006 2.15470 A28 1.97069 -0.00001 0.00000 -0.00008 -0.00008 1.97061 A29 2.28611 -0.00006 0.00000 -0.00068 -0.00068 2.28543 A30 2.05981 0.00017 0.00000 0.00001 0.00001 2.05982 A31 1.75294 0.00049 0.00000 0.00032 0.00032 1.75326 D1 0.39823 -0.00049 0.00000 -0.00008 -0.00008 0.39815 D2 -2.92449 0.00000 0.00000 0.00039 0.00039 -2.92409 D3 -1.18399 0.00069 0.00000 0.00024 0.00024 -1.18375 D4 -2.89467 -0.00051 0.00000 0.00005 0.00005 -2.89462 D5 0.06580 -0.00002 0.00000 0.00052 0.00052 0.06632 D6 1.80630 0.00068 0.00000 0.00037 0.00037 1.80667 D7 -0.00366 0.00003 0.00000 0.00006 0.00006 -0.00359 D8 3.01658 0.00009 0.00000 0.00001 0.00001 3.01659 D9 -2.99806 0.00004 0.00000 -0.00006 -0.00006 -2.99812 D10 0.02218 0.00010 0.00000 -0.00011 -0.00011 0.02207 D11 -0.41314 0.00072 0.00000 -0.00011 -0.00011 -0.41325 D12 2.70868 0.00004 0.00000 0.00012 0.00012 2.70880 D13 2.90139 0.00025 0.00000 -0.00056 -0.00056 2.90082 D14 -0.25997 -0.00043 0.00000 -0.00033 -0.00033 -0.26030 D15 0.93195 -0.00020 0.00000 -0.00083 -0.00083 0.93112 D16 3.06631 -0.00001 0.00000 -0.00079 -0.00079 3.06552 D17 0.05266 -0.00057 0.00000 0.00030 0.00030 0.05297 D18 -3.10340 -0.00070 0.00000 0.00053 0.00053 -3.10288 D19 -3.06848 0.00015 0.00000 0.00007 0.00007 -3.06842 D20 0.05863 0.00002 0.00000 0.00029 0.00029 0.05892 D21 0.94538 0.00145 0.00000 0.00058 0.00058 0.94595 D22 -2.21069 0.00132 0.00000 0.00080 0.00080 -2.20989 D23 -3.11169 0.00083 0.00000 -0.00026 -0.00026 -3.11195 D24 0.02862 0.00083 0.00000 -0.00009 -0.00009 0.02852 D25 0.00858 0.00008 0.00000 -0.00001 -0.00001 0.00857 D26 -3.13430 0.00009 0.00000 0.00016 0.00016 -3.13414 D27 2.01439 -0.00092 0.00000 -0.00047 -0.00047 2.01392 D28 -1.12849 -0.00092 0.00000 -0.00030 -0.00030 -1.12879 D29 0.03269 0.00009 0.00000 -0.00052 -0.00052 0.03217 D30 -2.25207 0.00036 0.00000 -0.00039 -0.00039 -2.25246 D31 0.32455 0.00016 0.00000 -0.00035 -0.00035 0.32420 D32 -3.07288 0.00009 0.00000 -0.00035 -0.00035 -3.07323 D33 -2.80293 0.00029 0.00000 -0.00056 -0.00056 -2.80349 D34 0.08283 0.00021 0.00000 -0.00057 -0.00057 0.08226 D35 -0.00028 0.00007 0.00000 -0.00002 -0.00002 -0.00030 D36 -3.12900 0.00007 0.00000 0.00004 0.00004 -3.12896 D37 3.12610 -0.00007 0.00000 0.00022 0.00022 3.12631 D38 -0.00262 -0.00006 0.00000 0.00027 0.00027 -0.00235 D39 -0.36507 0.00013 0.00000 0.00016 0.00016 -0.36491 D40 2.90118 0.00006 0.00000 0.00021 0.00021 2.90139 D41 3.04283 0.00019 0.00000 0.00016 0.00016 3.04299 D42 0.02590 0.00012 0.00000 0.00021 0.00021 0.02611 D43 -1.91243 -0.00018 0.00000 0.00117 0.00117 -1.91126 D44 -2.50036 0.00019 0.00000 0.00076 0.00076 -2.49959 Item Value Threshold Converged? 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