Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7908. 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 21-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo optimisation pre ts.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 -3.18297 -1.13025 -0.4869 C -1.8571 -1.54974 -0.48686 C -0.794 -0.61705 -0.48659 C -1.09832 0.75053 -0.48637 C -2.44483 1.16716 -0.48641 C -3.48126 0.23929 -0.48666 H -3.98893 -1.86223 -0.48711 H -1.63108 -2.61542 -0.48702 C 0.57784 -1.17756 -0.48638 C -0.06623 1.8366 -0.48609 H -2.67699 2.23184 -0.48622 H -4.51704 0.572 -0.48668 S 0.99315 0.02974 1.54584 O 0.49557 1.50703 1.3227 O 0.98739 -1.3998 1.6607 H 0.97403 1.58609 -0.48615 H -0.36941 2.86275 -0.48582 H 1.42358 -0.52211 -0.48662 H 0.7226 -2.23773 -0.486 Add virtual bond connecting atoms C10 and O14 Dist= 3.63D+00. Add virtual bond connecting atoms H16 and O14 Dist= 3.54D+00. The following ModRedundant input section has been read: B 10 14 F B 9 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(3,4) 1.401 estimate D2E/DX2 ! ! R7 R(3,9) 1.4819 estimate D2E/DX2 ! ! R8 R(4,5) 1.4095 estimate D2E/DX2 ! ! R9 R(4,10) 1.4983 estimate D2E/DX2 ! ! R10 R(5,6) 1.3911 estimate D2E/DX2 ! ! R11 R(5,11) 1.0897 estimate D2E/DX2 ! ! R12 R(6,12) 1.0879 estimate D2E/DX2 ! ! R13 R(9,13) 2.4 Frozen ! ! R14 R(9,18) 1.07 estimate D2E/DX2 ! ! R15 R(9,19) 1.07 estimate D2E/DX2 ! ! R16 R(10,14) 1.9225 Frozen ! ! R17 R(10,16) 1.07 estimate D2E/DX2 ! ! R18 R(10,17) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.5747 estimate D2E/DX2 ! ! R20 R(13,15) 1.4342 estimate D2E/DX2 ! ! R21 R(14,16) 1.8727 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(3,2,8) 119.287 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7163 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.5141 estimate D2E/DX2 ! ! A9 A(4,3,9) 124.7696 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7381 estimate D2E/DX2 ! ! A11 A(3,4,10) 123.9147 estimate D2E/DX2 ! ! A12 A(5,4,10) 116.3472 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9703 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.4939 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5358 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5498 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0945 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.3557 estimate D2E/DX2 ! ! A19 A(3,9,18) 120.0 estimate D2E/DX2 ! ! A20 A(3,9,19) 120.0 estimate D2E/DX2 ! ! A21 A(18,9,19) 120.0 estimate D2E/DX2 ! ! A22 A(4,10,14) 94.4286 estimate D2E/DX2 ! ! A23 A(4,10,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,10,17) 120.0 estimate D2E/DX2 ! ! A25 A(14,10,17) 104.2979 estimate D2E/DX2 ! ! A26 A(16,10,17) 120.0 estimate D2E/DX2 ! ! A27 A(14,13,15) 160.9409 estimate D2E/DX2 ! ! A28 A(10,14,13) 112.7354 estimate D2E/DX2 ! ! A29 A(13,14,16) 95.4938 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(7,1,2,3) -179.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0007 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.001 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9988 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9998 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0007 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9921 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9996 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0068 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0013 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9996 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9908 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0083 estimate D2E/DX2 ! ! D17 D(2,3,9,18) 179.9723 estimate D2E/DX2 ! ! D18 D(2,3,9,19) -0.0277 estimate D2E/DX2 ! ! D19 D(4,3,9,18) -0.0354 estimate D2E/DX2 ! ! D20 D(4,3,9,19) 179.9646 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0008 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 179.999 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D24 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D25 D(3,4,10,14) -70.6791 estimate D2E/DX2 ! ! D26 D(3,4,10,16) 0.0073 estimate D2E/DX2 ! ! D27 D(3,4,10,17) -179.9927 estimate D2E/DX2 ! ! D28 D(5,4,10,14) 109.32 estimate D2E/DX2 ! ! D29 D(5,4,10,16) -179.9936 estimate D2E/DX2 ! ! D30 D(5,4,10,17) 0.0064 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.0004 estimate D2E/DX2 ! ! D32 D(4,5,6,12) 179.9994 estimate D2E/DX2 ! ! D33 D(11,5,6,1) 179.9998 estimate D2E/DX2 ! ! D34 D(11,5,6,12) -0.0004 estimate D2E/DX2 ! ! D35 D(4,10,14,13) 57.639 estimate D2E/DX2 ! ! D36 D(17,10,14,13) -179.8633 estimate D2E/DX2 ! ! D37 D(15,13,14,10) -66.4696 estimate D2E/DX2 ! ! D38 D(15,13,14,16) -95.2904 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182970 -1.130254 -0.486902 2 6 0 -1.857099 -1.549736 -0.486859 3 6 0 -0.794001 -0.617045 -0.486587 4 6 0 -1.098318 0.750532 -0.486374 5 6 0 -2.444830 1.167164 -0.486406 6 6 0 -3.481255 0.239295 -0.486663 7 1 0 -3.988929 -1.862226 -0.487107 8 1 0 -1.631075 -2.615421 -0.487020 9 6 0 0.577839 -1.177563 -0.486383 10 6 0 -0.066230 1.836603 -0.486087 11 1 0 -2.676986 2.231836 -0.486224 12 1 0 -4.517041 0.571999 -0.486676 13 16 0 0.993153 0.029735 1.545843 14 8 0 0.495568 1.507035 1.322704 15 8 0 0.987389 -1.399805 1.660702 16 1 0 0.974030 1.586088 -0.486153 17 1 0 -0.369409 2.862752 -0.485816 18 1 0 1.423583 -0.522113 -0.486622 19 1 0 0.722604 -2.237725 -0.485997 --------------------------------------------------------------------- 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 4.787237 3.840644 2.782628 3.003948 4.152530 14 O 4.874589 4.260682 3.073799 2.526962 3.469054 15 O 4.698591 3.567298 2.897743 3.685656 4.793697 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 4.918874 5.703819 4.244521 2.400000 2.918185 14 O 4.549296 5.893900 4.979193 3.238307 1.922488 15 O 5.221744 5.439730 3.598165 2.197066 4.024071 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 4.737981 5.898087 0.000000 14 O 3.723259 5.410582 1.574737 0.000000 15 O 5.588001 6.228804 1.434158 2.967465 0.000000 16 H 3.707683 5.583928 2.559611 1.872737 3.677597 17 H 2.392273 4.738186 3.743020 2.420103 4.961636 18 H 4.939524 6.040538 2.149586 2.872684 2.360425 19 H 5.615531 5.945454 3.056624 4.164874 2.319599 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 2.643787 -1.041038 -0.399802 2 6 0 1.459009 -1.482800 0.179030 3 6 0 0.468962 -0.569062 0.609124 4 6 0 0.700752 0.802538 0.442203 5 6 0 1.904265 1.241804 -0.145401 6 6 0 2.870053 0.332428 -0.564216 7 1 0 3.395147 -1.758620 -0.725204 8 1 0 1.288427 -2.551430 0.304340 9 6 0 -0.752977 -1.152530 1.211250 10 6 0 -0.266114 1.870054 0.854920 11 1 0 2.080410 2.309526 -0.273328 12 1 0 3.795450 0.682532 -1.016558 13 16 0 -2.034731 -0.029674 -0.478809 14 8 0 -1.536324 1.463244 -0.529650 15 8 0 -2.033576 -1.462212 -0.546949 16 1 0 -1.198109 1.601996 1.307060 17 1 0 -0.024622 2.900495 0.697528 18 1 0 -1.537685 -0.512067 1.556126 19 1 0 -0.850545 -2.214275 1.301126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7252727 0.8354964 0.6563691 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2310741064 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) = 0.964863100996E-01 A.U. after 27 cycles NFock= 26 Conv=0.42D-08 -V/T= 1.0028 ********************************************************************** 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 -- -1.14639 -1.09269 -1.05570 -0.98272 -0.97113 Alpha occ. eigenvalues -- -0.87993 -0.85049 -0.77736 -0.76107 -0.72101 Alpha occ. eigenvalues -- -0.62995 -0.60536 -0.57333 -0.55897 -0.54652 Alpha occ. eigenvalues -- -0.53747 -0.52610 -0.51319 -0.50493 -0.48899 Alpha occ. eigenvalues -- -0.47524 -0.44410 -0.44186 -0.43495 -0.41166 Alpha occ. eigenvalues -- -0.37856 -0.36163 -0.34686 -0.26688 Alpha virt. eigenvalues -- -0.04900 -0.03122 -0.02583 0.03050 0.03552 Alpha virt. eigenvalues -- 0.10115 0.12017 0.13775 0.15664 0.16889 Alpha virt. eigenvalues -- 0.18209 0.18590 0.18946 0.19277 0.20422 Alpha virt. eigenvalues -- 0.21152 0.21207 0.21902 0.22158 0.23007 Alpha virt. eigenvalues -- 0.23551 0.23793 0.24434 0.27120 0.28556 Alpha virt. eigenvalues -- 0.28589 0.30791 0.31466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.088135 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.215479 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.921462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162389 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.078967 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220174 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 0.860102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843011 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.398117 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.050279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861188 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850364 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 4.891475 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.596264 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.566785 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855385 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857099 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862276 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 0.821049 Mulliken charges: 1 1 C -0.088135 2 C -0.215479 3 C 0.078538 4 C -0.162389 5 C -0.078967 6 C -0.220174 7 H 0.139898 8 H 0.156989 9 C -0.398117 10 C -0.050279 11 H 0.138812 12 H 0.149636 13 S 1.108525 14 O -0.596264 15 O -0.566785 16 H 0.144615 17 H 0.142901 18 H 0.137724 19 H 0.178951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051763 2 C -0.058490 3 C 0.078538 4 C -0.162389 5 C 0.059846 6 C -0.070539 9 C -0.081441 10 C 0.237237 13 S 1.108525 14 O -0.596264 15 O -0.566785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6524 Y= 1.2562 Z= 0.5479 Tot= 1.5178 N-N= 3.422310741064D+02 E-N=-6.134612168922D+02 KE=-3.423787404178D+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 0.024616954 -0.027638505 0.000152628 2 6 -0.040046399 -0.011547656 0.000196495 3 6 0.091449484 -0.046346098 -0.010565756 4 6 0.058838175 0.079598536 -0.012017041 5 6 -0.036944388 -0.006113487 -0.000338799 6 6 0.007934869 0.035018617 0.000314245 7 1 -0.000036539 0.000075199 -0.000092966 8 1 0.000563796 0.000158989 0.000086692 9 6 -0.079301068 0.060531345 -0.018210253 10 6 -0.045385202 -0.068298987 0.031649984 11 1 0.000167095 0.000041116 0.000110030 12 1 0.000474850 -0.000242645 0.000008939 13 16 -0.018432504 0.034459509 0.003387046 14 8 0.016064531 -0.077073659 0.007933077 15 8 0.003555567 0.024008232 0.049412832 16 1 0.006696694 0.006650400 -0.028469832 17 1 0.000191502 0.000971339 0.000495889 18 1 0.007401999 -0.004901638 -0.027570802 19 1 0.002190583 0.000649390 0.003517590 ------------------------------------------------------------------- Cartesian Forces: Max 0.091449484 RMS 0.031612514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105520558 RMS 0.028976717 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01005 0.01005 0.01139 0.01414 0.01586 Eigenvalues --- 0.01890 0.02026 0.02051 0.02077 0.02130 Eigenvalues --- 0.02136 0.02166 0.02953 0.03117 0.04430 Eigenvalues --- 0.06951 0.12392 0.15646 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20486 Eigenvalues --- 0.22000 0.22457 0.24109 0.24493 0.25000 Eigenvalues --- 0.25000 0.32425 0.34349 0.34849 0.34883 Eigenvalues --- 0.34959 0.35055 0.35620 0.37230 0.37230 Eigenvalues --- 0.37230 0.40739 0.41183 0.44100 0.45293 Eigenvalues --- 0.45985 0.46929 0.56297 1.033751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73920181D-01 EMin= 1.00493904D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.15692071 RMS(Int)= 0.01097477 Iteration 2 RMS(Cart)= 0.02354221 RMS(Int)= 0.00263573 Iteration 3 RMS(Cart)= 0.00041285 RMS(Int)= 0.00263221 Iteration 4 RMS(Cart)= 0.00001009 RMS(Int)= 0.00263221 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00263221 Iteration 1 RMS(Cart)= 0.00100290 RMS(Int)= 0.00019269 Iteration 2 RMS(Cart)= 0.00009866 RMS(Int)= 0.00020230 Iteration 3 RMS(Cart)= 0.00001441 RMS(Int)= 0.00020505 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00020548 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 -0.01273 0.00000 -0.00919 -0.00892 2.61902 R2 2.64875 0.03595 0.00000 0.02943 0.02991 2.67866 R3 2.05742 -0.00002 0.00000 -0.00002 -0.00002 2.05740 R4 2.67254 0.02062 0.00000 0.01639 0.01618 2.68871 R5 2.05865 -0.00004 0.00000 -0.00004 -0.00004 2.05861 R6 2.64756 -0.02709 0.00000 -0.02414 -0.02649 2.62106 R7 2.80045 -0.08721 0.00000 -0.08367 -0.08396 2.71649 R8 2.66356 0.01676 0.00000 0.01291 0.01264 2.67620 R9 2.83128 -0.10552 0.00000 -0.10703 -0.10866 2.72262 R10 2.62877 -0.01287 0.00000 -0.00946 -0.00924 2.61952 R11 2.05921 0.00000 0.00000 0.00000 0.00000 2.05922 R12 2.05585 -0.00053 0.00000 -0.00050 -0.00050 2.05535 R13 4.53534 0.04620 0.00000 0.00000 0.00000 4.53534 R14 2.02201 0.00285 0.00000 0.00259 0.00259 2.02460 R15 2.02201 -0.00035 0.00000 -0.00031 -0.00031 2.02169 R16 3.63298 -0.00005 0.00000 0.00000 0.00000 3.63298 R17 2.02201 0.00718 0.00000 0.00458 0.00323 2.02523 R18 2.02201 0.00088 0.00000 0.00080 0.00080 2.02280 R19 2.97582 -0.03834 0.00000 -0.02476 -0.02433 2.95149 R20 2.71017 -0.01999 0.00000 -0.00820 -0.00820 2.70197 R21 3.53896 0.02498 0.00000 0.05641 0.05560 3.59456 A1 2.09166 0.00561 0.00000 0.00877 0.00881 2.10048 A2 2.09785 -0.00272 0.00000 -0.00426 -0.00429 2.09356 A3 2.09367 -0.00289 0.00000 -0.00451 -0.00453 2.08914 A4 2.11503 -0.01449 0.00000 -0.01889 -0.01954 2.09548 A5 2.08621 0.00785 0.00000 0.01034 0.01066 2.09687 A6 2.08195 0.00664 0.00000 0.00855 0.00887 2.09082 A7 2.07199 0.00619 0.00000 0.00697 0.00732 2.07931 A8 2.03355 0.06108 0.00000 0.07578 0.07830 2.11185 A9 2.17764 -0.06726 0.00000 -0.08275 -0.08562 2.09202 A10 2.08982 0.01639 0.00000 0.02008 0.02106 2.11089 A11 2.16272 -0.08904 0.00000 -0.11090 -0.11541 2.04731 A12 2.03064 0.07265 0.00000 0.09082 0.09425 2.12489 A13 2.11133 -0.01700 0.00000 -0.02254 -0.02331 2.08802 A14 2.08556 0.00832 0.00000 0.01101 0.01139 2.09695 A15 2.08629 0.00868 0.00000 0.01153 0.01191 2.09820 A16 2.08654 0.00330 0.00000 0.00562 0.00561 2.09214 A17 2.09604 -0.00174 0.00000 -0.00294 -0.00294 2.09310 A18 2.10060 -0.00156 0.00000 -0.00268 -0.00268 2.09793 A19 2.09440 0.00980 0.00000 0.01455 0.01409 2.10848 A20 2.09440 -0.00262 0.00000 -0.00389 -0.00434 2.09005 A21 2.09440 -0.00718 0.00000 -0.01066 -0.01112 2.08327 A22 1.64809 0.00818 0.00000 -0.00373 -0.01439 1.63370 A23 2.09440 -0.02564 0.00000 -0.03708 -0.03613 2.05826 A24 2.09440 0.01462 0.00000 0.02682 0.02766 2.12206 A25 1.82034 -0.01651 0.00000 -0.01425 -0.00499 1.81536 A26 2.09440 0.01101 0.00000 0.01026 0.00829 2.10268 A27 2.80895 0.03730 0.00000 0.04361 0.04361 2.85256 A28 1.96760 0.10324 0.00000 0.11575 0.10483 2.07244 A29 1.66668 0.08554 0.00000 0.11067 0.10332 1.77000 D1 -0.00001 -0.00009 0.00000 -0.00131 -0.00192 -0.00193 D2 3.14157 0.00288 0.00000 0.00490 0.00367 -3.13795 D3 -3.14159 -0.00150 0.00000 -0.00348 -0.00334 3.13826 D4 -0.00001 0.00147 0.00000 0.00273 0.00225 0.00224 D5 0.00002 -0.00219 0.00000 -0.00451 -0.00400 -0.00398 D6 -3.14157 -0.00048 0.00000 -0.00015 0.00049 -3.14108 D7 -3.14159 -0.00078 0.00000 -0.00235 -0.00258 3.13902 D8 0.00001 0.00093 0.00000 0.00201 0.00191 0.00191 D9 -0.00001 0.00422 0.00000 0.00974 0.00926 0.00925 D10 3.14145 0.00624 0.00000 0.01082 0.00836 -3.13337 D11 -3.14159 0.00125 0.00000 0.00354 0.00368 -3.13791 D12 -0.00012 0.00327 0.00000 0.00463 0.00278 0.00266 D13 0.00002 -0.00603 0.00000 -0.01228 -0.01079 -0.01077 D14 -3.14159 -0.01027 0.00000 -0.02637 -0.02550 3.11610 D15 -3.14143 -0.00824 0.00000 -0.01348 -0.00992 3.13183 D16 0.00014 -0.01248 0.00000 -0.02757 -0.02462 -0.02448 D17 3.14111 -0.02522 0.00000 -0.06562 -0.06457 3.07654 D18 -0.00048 -0.00416 0.00000 -0.00888 -0.00786 -0.00834 D19 -0.00062 -0.02306 0.00000 -0.06445 -0.06547 -0.06609 D20 3.14098 -0.00200 0.00000 -0.00771 -0.00876 3.13222 D21 -0.00001 0.00387 0.00000 0.00671 0.00496 0.00495 D22 3.14158 0.00063 0.00000 -0.00017 -0.00130 3.14028 D23 -3.14159 0.00780 0.00000 0.01976 0.02033 -3.12126 D24 0.00000 0.00456 0.00000 0.01288 0.01407 0.01406 D25 -1.23358 -0.01541 0.00000 -0.01834 -0.00989 -1.24347 D26 0.00013 0.00624 0.00000 0.01665 0.01820 0.01833 D27 -3.14147 -0.00516 0.00000 -0.00664 -0.00226 3.13946 D28 1.90799 -0.01952 0.00000 -0.03199 -0.02472 1.88328 D29 -3.14148 0.00213 0.00000 0.00300 0.00337 -3.13811 D30 0.00011 -0.00927 0.00000 -0.02029 -0.01709 -0.01697 D31 -0.00001 0.00031 0.00000 0.00183 0.00254 0.00253 D32 3.14158 -0.00140 0.00000 -0.00254 -0.00196 3.13962 D33 3.14159 0.00355 0.00000 0.00871 0.00880 -3.13279 D34 -0.00001 0.00183 0.00000 0.00434 0.00430 0.00430 D35 1.00599 -0.02084 0.00000 -0.05873 -0.05895 0.94704 D36 -3.13921 -0.00662 0.00000 -0.03516 -0.03584 3.10814 D37 -1.16011 -0.02096 0.00000 -0.04894 -0.04713 -1.20724 D38 -1.66313 -0.02277 0.00000 -0.05758 -0.05939 -1.72253 Item Value Threshold Converged? Maximum Force 0.106454 0.000450 NO RMS Force 0.028867 0.000300 NO Maximum Displacement 0.596467 0.001800 NO RMS Displacement 0.172304 0.001200 NO Predicted change in Energy=-7.355173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140303 -1.137253 -0.432598 2 6 0 -1.814500 -1.539074 -0.472281 3 6 0 -0.776544 -0.567397 -0.525820 4 6 0 -1.111001 0.778681 -0.526346 5 6 0 -2.464765 1.192695 -0.487627 6 6 0 -3.471578 0.240941 -0.442643 7 1 0 -3.933224 -1.882354 -0.394798 8 1 0 -1.563843 -2.599207 -0.467848 9 6 0 0.604836 -0.961748 -0.577729 10 6 0 -0.028072 1.728688 -0.548863 11 1 0 -2.712731 2.253798 -0.487289 12 1 0 -4.514315 0.548607 -0.410819 13 16 0 0.805742 -0.125133 1.662743 14 8 0 0.500012 1.352906 1.261074 15 8 0 0.678970 -1.514366 1.976338 16 1 0 0.973167 1.347869 -0.581291 17 1 0 -0.207935 2.783884 -0.552600 18 1 0 1.380972 -0.230002 -0.677698 19 1 0 0.861131 -2.000388 -0.568536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385925 0.000000 3 C 2.433265 1.422805 0.000000 4 C 2.792428 2.422772 1.387007 0.000000 5 C 2.426527 2.808138 2.439154 1.416186 0.000000 6 C 1.417484 2.432126 2.814877 2.422497 1.386193 7 H 1.088727 2.147751 3.422119 3.881153 3.408946 8 H 2.150297 1.089371 2.179782 3.408608 3.897508 9 C 3.752057 2.489500 1.437504 2.444551 3.751292 10 C 4.232389 3.724978 2.415109 1.440749 2.495699 11 H 3.418338 3.897810 3.421907 2.177851 1.089692 12 H 2.174973 3.413384 3.902515 3.413037 2.149745 13 S 4.581060 3.663772 2.736610 3.046784 4.130009 14 O 4.724544 4.089626 2.917217 2.473858 3.445798 15 O 4.531230 3.494817 3.045664 3.837381 4.825181 16 H 4.808178 4.014650 2.594766 2.161192 3.442707 17 H 4.897805 4.612534 3.399282 2.199331 2.762134 18 H 4.617912 3.459323 2.189014 2.692635 4.104862 19 H 4.095724 2.716814 2.176527 3.407977 4.611281 6 7 8 9 10 6 C 0.000000 7 H 2.173427 0.000000 8 H 3.421480 2.476526 0.000000 9 C 4.252277 4.634108 2.719653 0.000000 10 C 3.752653 5.321050 4.593020 2.764029 0.000000 11 H 2.151612 4.313457 4.987182 4.621057 2.736225 12 H 1.087645 2.499499 4.314773 5.339919 4.640908 13 S 4.781435 5.457023 4.034277 2.400000 3.003847 14 O 4.462359 5.732574 4.782036 2.958007 1.922488 15 O 5.114648 5.199042 3.490149 2.614219 4.170606 16 H 4.582605 5.877226 4.693474 2.338805 1.071707 17 H 4.138842 5.972976 5.551876 3.832882 1.070421 18 H 4.881012 5.572341 3.785381 1.071370 2.416293 19 H 4.879731 4.798953 2.499844 1.069834 3.833677 11 12 13 14 15 11 H 0.000000 12 H 2.481779 0.000000 13 S 4.760420 5.749486 0.000000 14 O 3.766975 5.346550 1.561860 0.000000 15 O 5.636680 6.076560 1.429819 2.960553 0.000000 16 H 3.796761 5.548003 2.689507 1.902159 3.849728 17 H 2.561105 4.854016 3.794425 2.416258 5.065282 18 H 4.792069 5.952468 2.412375 2.653399 3.030892 19 H 5.556725 5.951275 2.915177 3.836986 2.597265 16 17 18 19 16 H 0.000000 17 H 1.859560 0.000000 18 H 1.632567 3.409367 0.000000 19 H 3.350155 4.902287 1.848356 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479641 -1.201719 -0.308822 2 6 0 1.313743 -1.468586 0.391358 3 6 0 0.437288 -0.405951 0.747743 4 6 0 0.761377 0.890327 0.375700 5 6 0 1.952769 1.166735 -0.338281 6 6 0 2.805945 0.127831 -0.676363 7 1 0 3.150560 -2.015842 -0.577893 8 1 0 1.067958 -2.491239 0.675082 9 6 0 -0.772122 -0.658582 1.482537 10 6 0 -0.169716 1.931555 0.728780 11 1 0 2.193986 2.189945 -0.625130 12 1 0 3.722466 0.329387 -1.226214 13 16 0 -1.966716 -0.121075 -0.528441 14 8 0 -1.480450 1.362876 -0.557508 15 8 0 -2.026909 -1.545847 -0.632270 16 1 0 -1.050623 1.654057 1.272429 17 1 0 0.012848 2.955865 0.477261 18 1 0 -1.399750 0.149301 1.800722 19 1 0 -1.024670 -1.660164 1.761103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6787793 0.8537090 0.6928601 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6443785299 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997820 0.063949 -0.000141 0.016328 Ang= 7.57 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) = 0.456646613009E-01 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018536663 -0.014181563 -0.000355481 2 6 -0.029468755 -0.007508915 0.000820373 3 6 0.054794542 -0.047887619 -0.014180489 4 6 0.022936951 0.062857355 -0.014504260 5 6 -0.027801768 -0.007191710 0.001010715 6 6 0.007140167 0.021063676 0.000049868 7 1 -0.000747649 0.000648926 -0.000016497 8 1 0.001136932 0.000978434 0.000207831 9 6 -0.039795766 0.018581179 0.028911144 10 6 -0.027774262 -0.024600728 0.040683622 11 1 0.001327334 -0.000526510 -0.000184093 12 1 0.000263180 -0.001186751 -0.000105103 13 16 -0.005451007 0.023247075 -0.028718983 14 8 0.002543075 -0.054906649 0.014127167 15 8 -0.002934083 0.024648361 0.014954383 16 1 0.013957128 0.008436994 -0.025526183 17 1 0.000997981 0.003028034 0.001065447 18 1 0.006960213 -0.004526852 -0.016850832 19 1 0.003379124 -0.000972737 -0.001388629 ------------------------------------------------------------------- Cartesian Forces: Max 0.062857355 RMS 0.021163478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050091209 RMS 0.010746200 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.08D-02 DEPred=-7.36D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0027D+00 Trust test= 6.91D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01012 0.01033 0.01181 0.01399 0.01589 Eigenvalues --- 0.01899 0.02026 0.02052 0.02077 0.02130 Eigenvalues --- 0.02135 0.02166 0.03043 0.03245 0.04621 Eigenvalues --- 0.08046 0.12554 0.15498 0.15961 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.20853 Eigenvalues --- 0.21999 0.22607 0.24499 0.24913 0.24999 Eigenvalues --- 0.30260 0.33715 0.34846 0.34881 0.34959 Eigenvalues --- 0.35055 0.35374 0.36866 0.37230 0.37230 Eigenvalues --- 0.37453 0.40837 0.43387 0.44192 0.45987 Eigenvalues --- 0.46758 0.54142 0.83654 1.034131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.90302245D-02 EMin= 1.01167359D-02 Quartic linear search produced a step of 0.23009. Iteration 1 RMS(Cart)= 0.06231877 RMS(Int)= 0.01164581 Iteration 2 RMS(Cart)= 0.01413399 RMS(Int)= 0.00256751 Iteration 3 RMS(Cart)= 0.00033810 RMS(Int)= 0.00254579 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00254579 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00254579 Iteration 1 RMS(Cart)= 0.00031105 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00003859 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00003868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61902 -0.01329 -0.00205 -0.03071 -0.03275 2.58627 R2 2.67866 0.01405 0.00688 0.01988 0.02674 2.70540 R3 2.05740 0.00010 -0.00001 0.00032 0.00031 2.05771 R4 2.68871 0.01505 0.00372 0.03517 0.03893 2.72764 R5 2.05861 -0.00069 -0.00001 -0.00212 -0.00213 2.05648 R6 2.62106 0.04096 -0.00610 0.11561 0.10895 2.73001 R7 2.71649 -0.03256 -0.01932 -0.07092 -0.09020 2.62629 R8 2.67620 0.01411 0.00291 0.03368 0.03657 2.71277 R9 2.72262 -0.02914 -0.02500 -0.05230 -0.07793 2.64469 R10 2.61952 -0.01260 -0.00213 -0.02880 -0.03096 2.58857 R11 2.05922 -0.00081 0.00000 -0.00253 -0.00253 2.05669 R12 2.05535 -0.00059 -0.00011 -0.00164 -0.00176 2.05359 R13 4.53534 0.00565 0.00000 0.00000 0.00000 4.53534 R14 2.02460 0.00352 0.00060 0.00938 0.00997 2.03457 R15 2.02169 0.00174 -0.00007 0.00520 0.00513 2.02682 R16 3.63298 -0.01315 0.00000 0.00000 0.00000 3.63297 R17 2.02523 0.00821 0.00074 0.02209 0.02311 2.04834 R18 2.02280 0.00281 0.00018 0.00794 0.00812 2.03092 R19 2.95149 -0.05009 -0.00560 -0.09255 -0.09804 2.85344 R20 2.70197 -0.02041 -0.00189 -0.02077 -0.02266 2.67931 R21 3.59456 0.01010 0.01279 0.16857 0.17969 3.77425 A1 2.10048 0.00660 0.00203 0.01413 0.01604 2.11651 A2 2.09356 -0.00229 -0.00099 -0.00101 -0.00197 2.09159 A3 2.08914 -0.00431 -0.00104 -0.01311 -0.01412 2.07502 A4 2.09548 -0.00014 -0.00450 0.00876 0.00424 2.09972 A5 2.09687 0.00144 0.00245 0.00340 0.00586 2.10274 A6 2.09082 -0.00130 0.00204 -0.01214 -0.01009 2.08073 A7 2.07931 -0.00633 0.00168 -0.02073 -0.01919 2.06012 A8 2.11185 0.00623 0.01802 -0.01832 -0.00053 2.11132 A9 2.09202 0.00010 -0.01970 0.03899 0.01730 2.10932 A10 2.11089 -0.00545 0.00485 -0.02440 -0.01919 2.09170 A11 2.04731 -0.00354 -0.02655 0.04021 0.01130 2.05862 A12 2.12489 0.00894 0.02169 -0.01646 0.00591 2.13080 A13 2.08802 -0.00004 -0.00536 0.01190 0.00638 2.09439 A14 2.09695 -0.00119 0.00262 -0.01309 -0.01039 2.08655 A15 2.09820 0.00123 0.00274 0.00120 0.00402 2.10222 A16 2.09214 0.00537 0.00129 0.01027 0.01139 2.10354 A17 2.09310 -0.00378 -0.00068 -0.01168 -0.01229 2.08081 A18 2.09793 -0.00159 -0.00062 0.00137 0.00082 2.09875 A19 2.10848 0.00825 0.00324 0.03904 0.03063 2.13912 A20 2.09005 -0.00134 -0.00100 -0.00919 -0.02189 2.06816 A21 2.08327 -0.00764 -0.00256 -0.04367 -0.05860 2.02467 A22 1.63370 -0.00050 -0.00331 0.06648 0.05858 1.69228 A23 2.05826 0.00579 -0.00831 0.04155 0.02857 2.08684 A24 2.12206 0.00115 0.00636 -0.00521 -0.00185 2.12020 A25 1.81536 0.00217 -0.00115 0.00036 0.00183 1.81719 A26 2.10268 -0.00716 0.00191 -0.03936 -0.04247 2.06021 A27 2.85256 -0.00466 0.01003 -0.03777 -0.02774 2.82482 A28 2.07244 0.01488 0.02412 0.04581 0.06586 2.13830 A29 1.77000 0.01638 0.02377 0.08478 0.10740 1.87740 D1 -0.00193 -0.00140 -0.00044 -0.01760 -0.01822 -0.02015 D2 -3.13795 -0.00187 0.00085 -0.02347 -0.02295 3.12229 D3 3.13826 -0.00032 -0.00077 -0.00456 -0.00528 3.13298 D4 0.00224 -0.00080 0.00052 -0.01043 -0.01000 -0.00776 D5 -0.00398 0.00020 -0.00092 0.00133 0.00051 -0.00346 D6 -3.14108 0.00088 0.00011 0.00989 0.01014 -3.13094 D7 3.13902 -0.00087 -0.00059 -0.01169 -0.01232 3.12669 D8 0.00191 -0.00019 0.00044 -0.00312 -0.00269 -0.00078 D9 0.00925 0.00098 0.00213 0.01729 0.01899 0.02824 D10 -3.13337 -0.00416 0.00192 -0.05586 -0.05415 3.09567 D11 -3.13791 0.00146 0.00085 0.02318 0.02371 -3.11420 D12 0.00266 -0.00367 0.00064 -0.04996 -0.04943 -0.04676 D13 -0.01077 0.00054 -0.00248 -0.00103 -0.00309 -0.01386 D14 3.11610 -0.00364 -0.00587 -0.05065 -0.05605 3.06006 D15 3.13183 0.00561 -0.00228 0.07130 0.06997 -3.08138 D16 -0.02448 0.00143 -0.00566 0.02168 0.01701 -0.00747 D17 3.07654 -0.01175 -0.01486 -0.21405 -0.22650 2.85004 D18 -0.00834 0.00351 -0.00181 0.07184 0.06893 0.06059 D19 -0.06609 -0.01693 -0.01506 -0.28776 -0.30172 -0.36781 D20 3.13222 -0.00167 -0.00201 -0.00186 -0.00629 3.12593 D21 0.00495 -0.00163 0.00114 -0.01481 -0.01387 -0.00892 D22 3.14028 -0.00142 -0.00030 -0.01344 -0.01382 3.12645 D23 -3.12126 0.00284 0.00468 0.03657 0.04132 -3.07994 D24 0.01406 0.00306 0.00324 0.03793 0.04136 0.05543 D25 -1.24347 0.00620 -0.00228 0.08922 0.08875 -1.15472 D26 0.01833 0.01641 0.00419 0.21526 0.22100 0.23933 D27 3.13946 0.00360 -0.00052 0.04559 0.04685 -3.09687 D28 1.88328 0.00186 -0.00569 0.03911 0.03430 1.91758 D29 -3.13811 0.01206 0.00078 0.16515 0.16656 -2.97155 D30 -0.01697 -0.00074 -0.00393 -0.00452 -0.00759 -0.02456 D31 0.00253 0.00124 0.00058 0.01461 0.01542 0.01795 D32 3.13962 0.00055 -0.00045 0.00598 0.00566 -3.13791 D33 -3.13279 0.00103 0.00203 0.01329 0.01543 -3.11737 D34 0.00430 0.00035 0.00099 0.00467 0.00566 0.00996 D35 0.94704 -0.00638 -0.01356 -0.08065 -0.09273 0.85431 D36 3.10814 -0.00481 -0.00825 -0.06330 -0.07269 3.03544 D37 -1.20724 -0.00412 -0.01084 -0.06169 -0.07195 -1.27919 D38 -1.72253 -0.01167 -0.01367 -0.09210 -0.10635 -1.82888 Item Value Threshold Converged? Maximum Force 0.050041 0.000450 NO RMS Force 0.010741 0.000300 NO Maximum Displacement 0.281465 0.001800 NO RMS Displacement 0.070618 0.001200 NO Predicted change in Energy=-2.865142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119410 -1.142364 -0.462435 2 6 0 -1.814573 -1.554159 -0.492064 3 6 0 -0.746208 -0.585336 -0.550372 4 6 0 -1.098671 0.815630 -0.539964 5 6 0 -2.479633 1.204529 -0.490293 6 6 0 -3.459963 0.248175 -0.463471 7 1 0 -3.919646 -1.879945 -0.426591 8 1 0 -1.569785 -2.614339 -0.472794 9 6 0 0.584415 -0.985752 -0.526344 10 6 0 -0.060344 1.752938 -0.495795 11 1 0 -2.739240 2.261240 -0.468329 12 1 0 -4.506751 0.538037 -0.429314 13 16 0 0.856340 -0.110256 1.691666 14 8 0 0.578210 1.310558 1.262758 15 8 0 0.670413 -1.456690 2.095136 16 1 0 0.956526 1.434436 -0.694413 17 1 0 -0.258514 2.808007 -0.444991 18 1 0 1.390068 -0.337746 -0.826643 19 1 0 0.802787 -2.035817 -0.520379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368596 0.000000 3 C 2.439283 1.443406 0.000000 4 C 2.814807 2.476027 1.444661 0.000000 5 C 2.432694 2.837723 2.492386 1.435537 0.000000 6 C 1.431635 2.440602 2.840204 2.429724 1.369810 7 H 1.088892 2.131139 3.429583 3.903444 3.404655 8 H 2.137324 1.088243 2.191152 3.462823 3.925797 9 C 3.707685 2.465644 1.389772 2.465348 3.766566 10 C 4.212099 3.743558 2.437400 1.399508 2.480674 11 H 3.424775 3.925919 3.475903 2.187781 1.088354 12 H 2.179348 3.410138 3.926614 3.421156 2.134745 13 S 4.638101 3.739960 2.796532 3.107974 4.197418 14 O 4.760832 4.124490 2.938697 2.511313 3.526306 15 O 4.582874 3.588629 3.124866 3.903441 4.867168 16 H 4.827729 4.080641 2.645663 2.151885 3.449885 17 H 4.877547 4.631633 3.429829 2.164359 2.739811 18 H 4.595156 3.444028 2.168249 2.757949 4.179274 19 H 4.023089 2.661460 2.122305 3.427342 4.612486 6 7 8 9 10 6 C 0.000000 7 H 2.177513 0.000000 8 H 3.430284 2.462379 0.000000 9 C 4.228891 4.593048 2.701063 0.000000 10 C 3.717899 5.300646 4.620828 2.813729 0.000000 11 H 2.138198 4.306334 5.013871 4.646827 2.726831 12 H 1.086715 2.488240 4.308727 5.315196 4.609874 13 S 4.837723 5.516235 4.103827 2.400000 3.016088 14 O 4.518337 5.767488 4.799046 2.911007 1.922487 15 O 5.149082 5.254226 3.599015 2.664833 4.189110 16 H 4.578856 5.902025 4.777441 2.454389 1.083936 17 H 4.099067 5.948202 5.578712 3.887126 1.074719 18 H 4.898776 5.543598 3.750842 1.076647 2.565953 19 H 4.836414 4.725935 2.442550 1.072548 3.885906 11 12 13 14 15 11 H 0.000000 12 H 2.468814 0.000000 13 S 4.818481 5.803583 0.000000 14 O 3.860820 5.414492 1.509978 0.000000 15 O 5.658629 6.095474 1.417829 2.891196 0.000000 16 H 3.793864 5.542670 2.844202 1.997245 4.027661 17 H 2.540374 4.816692 3.784767 2.420509 5.050028 18 H 4.892270 5.974725 2.584279 2.782376 3.210410 19 H 5.568964 5.901204 2.933222 3.798452 2.682132 16 17 18 19 16 H 0.000000 17 H 1.850737 0.000000 18 H 1.829227 3.572008 0.000000 19 H 3.478014 4.959301 1.822675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489194 -1.204512 -0.310029 2 6 0 1.349356 -1.484799 0.393720 3 6 0 0.454697 -0.421655 0.784529 4 6 0 0.783547 0.925675 0.380051 5 6 0 1.980351 1.173538 -0.372936 6 6 0 2.812851 0.135211 -0.697283 7 1 0 3.162847 -2.011507 -0.593996 8 1 0 1.106845 -2.510147 0.665975 9 6 0 -0.733182 -0.695646 1.451867 10 6 0 -0.134090 1.940930 0.673004 11 1 0 2.216177 2.188446 -0.687360 12 1 0 3.721625 0.318711 -1.264211 13 16 0 -2.014261 -0.109969 -0.491280 14 8 0 -1.541036 1.323913 -0.482743 15 8 0 -2.066201 -1.510329 -0.706996 16 1 0 -0.938678 1.748868 1.373480 17 1 0 0.033963 2.956011 0.362538 18 1 0 -1.287097 0.059657 1.982777 19 1 0 -0.945961 -1.711666 1.721657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6825608 0.8343327 0.6796104 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4667353756 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.003573 -0.006105 0.000308 Ang= -0.81 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) = 0.163233974902E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0005 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 0.008117416 -0.008024049 0.000344280 2 6 -0.014217889 0.001019080 0.000454085 3 6 0.009779455 -0.001743256 -0.003384879 4 6 0.010202832 0.008937125 -0.006958307 5 6 -0.010373141 -0.008048456 0.000622195 6 6 0.002411818 0.011113198 0.000403775 7 1 -0.001764527 0.000705175 -0.000223816 8 1 0.001788103 0.000528309 -0.000227136 9 6 -0.011948818 0.010315032 0.004570099 10 6 -0.006483492 -0.014433649 0.015065472 11 1 0.001885557 0.000446148 -0.000469420 12 1 -0.000829559 -0.001555656 -0.000279065 13 16 -0.001227394 0.017739946 -0.028643773 14 8 0.000583264 -0.039520941 0.016811428 15 8 -0.002812094 0.017545344 0.011224871 16 1 0.004573011 0.007519872 -0.012614511 17 1 0.001890437 0.002676975 0.003460365 18 1 0.002559248 -0.002077394 -0.002923302 19 1 0.005865773 -0.003142802 0.002767639 ------------------------------------------------------------------- Cartesian Forces: Max 0.039520941 RMS 0.009817862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038881955 RMS 0.005812586 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.93D-02 DEPred=-2.87D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 8.4853D-01 1.8741D+00 Trust test= 1.02D+00 RLast= 6.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.01202 0.01391 0.01594 0.01662 Eigenvalues --- 0.02019 0.02032 0.02058 0.02085 0.02131 Eigenvalues --- 0.02138 0.02167 0.02942 0.03577 0.04506 Eigenvalues --- 0.07526 0.12717 0.13888 0.15899 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16286 0.20354 Eigenvalues --- 0.21985 0.22416 0.23071 0.24440 0.24942 Eigenvalues --- 0.29915 0.32008 0.34191 0.34851 0.34885 Eigenvalues --- 0.34965 0.35058 0.35532 0.37230 0.37240 Eigenvalues --- 0.37513 0.40908 0.43396 0.43623 0.46023 Eigenvalues --- 0.46784 0.54329 0.85001 1.026991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53335941D-02 EMin= 1.05708893D-02 Quartic linear search produced a step of 0.62336. Iteration 1 RMS(Cart)= 0.09487535 RMS(Int)= 0.01879177 Iteration 2 RMS(Cart)= 0.02591719 RMS(Int)= 0.00260760 Iteration 3 RMS(Cart)= 0.00063020 RMS(Int)= 0.00253578 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00253578 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00253578 Iteration 1 RMS(Cart)= 0.00043455 RMS(Int)= 0.00007576 Iteration 2 RMS(Cart)= 0.00005159 RMS(Int)= 0.00008021 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00008164 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00008189 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58627 -0.00547 -0.02041 -0.01430 -0.03481 2.55146 R2 2.70540 0.00516 0.01667 0.01095 0.02731 2.73270 R3 2.05771 0.00081 0.00019 0.00351 0.00371 2.06142 R4 2.72764 0.00605 0.02427 0.01656 0.04105 2.76869 R5 2.05648 -0.00012 -0.00133 -0.00030 -0.00163 2.05485 R6 2.73001 -0.00285 0.06792 -0.01353 0.05438 2.78440 R7 2.62629 -0.00476 -0.05623 0.00039 -0.05573 2.57056 R8 2.71277 0.00453 0.02280 0.01138 0.03424 2.74702 R9 2.64469 -0.00816 -0.04858 -0.01109 -0.06005 2.58463 R10 2.58857 -0.00529 -0.01930 -0.01406 -0.03358 2.55499 R11 2.05669 -0.00003 -0.00158 0.00013 -0.00145 2.05524 R12 2.05359 0.00038 -0.00110 0.00187 0.00078 2.05437 R13 4.53534 0.00019 0.00000 0.00000 0.00000 4.53534 R14 2.03457 0.00148 0.00622 0.00479 0.01100 2.04557 R15 2.02682 0.00429 0.00320 0.01717 0.02037 2.04719 R16 3.63297 -0.00472 0.00000 0.00000 0.00000 3.63298 R17 2.04834 0.00234 0.01441 0.00644 0.02243 2.07078 R18 2.03092 0.00244 0.00506 0.00917 0.01423 2.04515 R19 2.85344 -0.03888 -0.06112 -0.09661 -0.15772 2.69573 R20 2.67931 -0.01310 -0.01412 -0.01786 -0.03198 2.64733 R21 3.77425 0.00481 0.11201 0.09874 0.20728 3.98152 A1 2.11651 -0.00033 0.01000 -0.00695 0.00276 2.11927 A2 2.09159 0.00193 -0.00123 0.01858 0.01746 2.10906 A3 2.07502 -0.00160 -0.00880 -0.01162 -0.02032 2.05471 A4 2.09972 0.00107 0.00264 0.01265 0.01558 2.11530 A5 2.10274 0.00139 0.00365 0.00969 0.01319 2.11593 A6 2.08073 -0.00246 -0.00629 -0.02234 -0.02878 2.05195 A7 2.06012 -0.00089 -0.01196 -0.00536 -0.01787 2.04225 A8 2.11132 0.00761 -0.00033 0.02507 0.02265 2.13397 A9 2.10932 -0.00690 0.01078 -0.02281 -0.01473 2.09459 A10 2.09170 -0.00104 -0.01196 -0.00975 -0.02114 2.07056 A11 2.05862 -0.00592 0.00705 -0.00598 -0.00098 2.05763 A12 2.13080 0.00686 0.00368 0.01512 0.01865 2.14944 A13 2.09439 0.00173 0.00398 0.01693 0.02083 2.11523 A14 2.08655 -0.00287 -0.00648 -0.02549 -0.03200 2.05455 A15 2.10222 0.00114 0.00250 0.00866 0.01113 2.11335 A16 2.10354 -0.00056 0.00710 -0.00766 -0.00096 2.10258 A17 2.08081 -0.00149 -0.00766 -0.01116 -0.01864 2.06217 A18 2.09875 0.00204 0.00051 0.01892 0.01962 2.11837 A19 2.13912 0.00039 0.01910 0.02162 0.03040 2.16952 A20 2.06816 0.00548 -0.01365 0.08091 0.05694 2.12510 A21 2.02467 -0.00524 -0.03653 -0.00749 -0.05455 1.97013 A22 1.69228 0.00249 0.03652 0.05172 0.08355 1.77583 A23 2.08684 0.00194 0.01781 0.01128 0.02057 2.10740 A24 2.12020 0.00197 -0.00115 0.01170 0.00654 2.12674 A25 1.81719 -0.00262 0.00114 -0.04542 -0.04348 1.77371 A26 2.06021 -0.00473 -0.02647 -0.03418 -0.06761 1.99260 A27 2.82482 -0.01197 -0.01729 -0.07729 -0.09458 2.73024 A28 2.13830 0.00913 0.04106 0.03911 0.07636 2.21466 A29 1.87740 0.01038 0.06695 0.08756 0.15627 2.03367 D1 -0.02015 -0.00070 -0.01136 -0.00771 -0.01931 -0.03946 D2 3.12229 -0.00094 -0.01431 -0.01015 -0.02503 3.09725 D3 3.13298 -0.00028 -0.00329 -0.00846 -0.01158 3.12140 D4 -0.00776 -0.00052 -0.00624 -0.01089 -0.01731 -0.02507 D5 -0.00346 0.00019 0.00032 0.00348 0.00397 0.00050 D6 -3.13094 0.00026 0.00632 -0.00468 0.00181 -3.12912 D7 3.12669 -0.00020 -0.00768 0.00441 -0.00328 3.12341 D8 -0.00078 -0.00013 -0.00168 -0.00375 -0.00544 -0.00622 D9 0.02824 0.00034 0.01184 0.00111 0.01256 0.04080 D10 3.09567 -0.00256 -0.03375 -0.04730 -0.08183 3.01384 D11 -3.11420 0.00057 0.01478 0.00353 0.01811 -3.09609 D12 -0.04676 -0.00233 -0.03081 -0.04488 -0.07628 -0.12305 D13 -0.01386 0.00053 -0.00192 0.00979 0.00809 -0.00577 D14 3.06006 -0.00093 -0.03494 0.00043 -0.03359 3.02646 D15 -3.08138 0.00278 0.04362 0.05600 0.09857 -2.98281 D16 -0.00747 0.00132 0.01060 0.04665 0.05689 0.04942 D17 2.85004 -0.00067 -0.14119 0.17148 0.03185 2.88189 D18 0.06059 -0.00176 0.04297 -0.14314 -0.10036 -0.03978 D19 -0.36781 -0.00337 -0.18808 0.12253 -0.06536 -0.43316 D20 3.12593 -0.00446 -0.00392 -0.19209 -0.19757 2.92835 D21 -0.00892 -0.00102 -0.00865 -0.01406 -0.02284 -0.03176 D22 3.12645 -0.00052 -0.00862 0.00352 -0.00519 3.12126 D23 -3.07994 0.00103 0.02576 -0.00340 0.02207 -3.05788 D24 0.05543 0.00154 0.02579 0.01418 0.03972 0.09515 D25 -1.15472 0.00205 0.05532 0.03618 0.09115 -1.06357 D26 0.23933 0.00826 0.13776 0.12273 0.26252 0.50185 D27 -3.09687 0.00278 0.02921 0.05126 0.08183 -3.01504 D28 1.91758 0.00021 0.02138 0.02555 0.04576 1.96334 D29 -2.97155 0.00642 0.10383 0.11210 0.21714 -2.75442 D30 -0.02456 0.00094 -0.00473 0.04063 0.03644 0.01188 D31 0.01795 0.00069 0.00961 0.00758 0.01752 0.03547 D32 -3.13791 0.00059 0.00353 0.01558 0.01943 -3.11848 D33 -3.11737 0.00019 0.00962 -0.01004 -0.00058 -3.11795 D34 0.00996 0.00009 0.00353 -0.00204 0.00133 0.01129 D35 0.85431 -0.00488 -0.05780 -0.11019 -0.16426 0.69005 D36 3.03544 -0.00262 -0.04531 -0.09200 -0.13967 2.89577 D37 -1.27919 -0.00463 -0.04485 -0.12236 -0.16695 -1.44614 D38 -1.82888 -0.00857 -0.06629 -0.15735 -0.22391 -2.05278 Item Value Threshold Converged? Maximum Force 0.038873 0.000450 NO RMS Force 0.005854 0.000300 NO Maximum Displacement 0.373186 0.001800 NO RMS Displacement 0.100717 0.001200 NO Predicted change in Energy=-1.488699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135455 -1.153530 -0.515668 2 6 0 -1.851064 -1.566696 -0.566669 3 6 0 -0.746261 -0.605840 -0.619227 4 6 0 -1.099111 0.823512 -0.560311 5 6 0 -2.502075 1.191250 -0.462413 6 6 0 -3.473982 0.251349 -0.462056 7 1 0 -3.954283 -1.874004 -0.495590 8 1 0 -1.598539 -2.624348 -0.565713 9 6 0 0.555259 -0.989809 -0.524467 10 6 0 -0.079858 1.730968 -0.469059 11 1 0 -2.744439 2.249672 -0.400362 12 1 0 -4.525070 0.524094 -0.410382 13 16 0 0.965229 -0.103404 1.667841 14 8 0 0.749128 1.223027 1.189476 15 8 0 0.634222 -1.313293 2.291655 16 1 0 0.906603 1.509840 -0.891895 17 1 0 -0.266044 2.784560 -0.306139 18 1 0 1.397246 -0.361316 -0.784842 19 1 0 0.834515 -2.024886 -0.368812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350173 0.000000 3 C 2.453352 1.465127 0.000000 4 C 2.838553 2.505708 1.473439 0.000000 5 C 2.429403 2.835657 2.517341 1.453658 0.000000 6 C 1.446084 2.439282 2.863553 2.444797 1.352042 7 H 1.090855 2.126739 3.451801 3.928459 3.392019 8 H 2.127892 1.087381 2.191715 3.483848 3.922478 9 C 3.694354 2.474868 1.360281 2.454864 3.756083 10 C 4.202282 3.744501 2.434608 1.367728 2.481627 11 H 3.427531 3.923065 3.492072 2.183259 1.087588 12 H 2.180948 3.397960 3.949653 3.442284 2.130801 13 S 4.762991 3.881464 2.900400 3.175742 4.270399 14 O 4.862666 4.198524 2.975290 2.576306 3.646925 15 O 4.702877 3.796166 3.298402 3.962838 4.867646 16 H 4.855237 4.144343 2.698594 2.145666 3.450368 17 H 4.877087 4.638275 3.438524 2.145766 2.750071 18 H 4.609278 3.471608 2.163757 2.772370 4.209410 19 H 4.067123 2.731560 2.138984 3.448036 4.635205 6 7 8 9 10 6 C 0.000000 7 H 2.179206 0.000000 8 H 3.434773 2.473350 0.000000 9 C 4.216533 4.595497 2.704120 0.000000 10 C 3.702620 5.292230 4.613514 2.794472 0.000000 11 H 2.128223 4.298545 5.009640 4.625759 2.715467 12 H 1.087127 2.466563 4.301325 5.302325 4.606506 13 S 4.936487 5.658361 4.232827 2.400000 3.003909 14 O 4.637496 5.878190 4.836789 2.805678 1.922488 15 O 5.187327 5.397917 3.855987 2.835739 4.171208 16 H 4.578000 5.935964 4.844961 2.550822 1.095808 17 H 4.090517 5.944848 5.576666 3.868859 1.082249 18 H 4.920204 5.568730 3.760859 1.082470 2.580545 19 H 4.873713 4.792851 2.513539 1.083326 3.866855 11 12 13 14 15 11 H 0.000000 12 H 2.479590 0.000000 13 S 4.855519 5.903909 0.000000 14 O 3.973234 5.555647 1.426518 0.000000 15 O 5.599734 6.106986 1.400907 2.767837 0.000000 16 H 3.757534 5.541356 3.026258 2.106932 4.263714 17 H 2.537208 4.822849 3.708499 2.388686 4.934714 18 H 4.911073 5.999833 2.503759 2.613070 3.309577 19 H 5.575101 5.934995 2.803057 3.603400 2.761261 16 17 18 19 16 H 0.000000 17 H 1.828421 0.000000 18 H 1.937374 3.590575 0.000000 19 H 3.573947 4.934159 1.804775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567668 -1.168166 -0.275131 2 6 0 1.467404 -1.454796 0.453038 3 6 0 0.519608 -0.406908 0.840609 4 6 0 0.794759 0.956976 0.355703 5 6 0 1.976685 1.180966 -0.460387 6 6 0 2.832907 0.173794 -0.744121 7 1 0 3.279231 -1.949862 -0.544564 8 1 0 1.249920 -2.472143 0.769429 9 6 0 -0.665817 -0.687589 1.445877 10 6 0 -0.146856 1.921144 0.588986 11 1 0 2.154989 2.189480 -0.826383 12 1 0 3.728816 0.342491 -1.336349 13 16 0 -2.082180 -0.145606 -0.414276 14 8 0 -1.668457 1.218206 -0.352591 15 8 0 -2.086407 -1.466273 -0.881566 16 1 0 -0.808017 1.859223 1.460666 17 1 0 -0.066255 2.913006 0.163571 18 1 0 -1.281881 0.045658 1.950412 19 1 0 -0.981150 -1.706148 1.637448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7196300 0.7956991 0.6629599 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 341.4348431968 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.002261 -0.006595 -0.009233 Ang= 1.33 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) = 0.474479135835E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 -0.005677190 -0.000087244 0.000965012 2 6 0.008324158 0.002363316 -0.001109449 3 6 -0.017482405 0.012185115 0.004434932 4 6 -0.007625332 -0.020445864 -0.003133922 5 6 0.006699638 0.001056194 0.000533420 6 6 -0.003918953 -0.002322437 -0.000082129 7 1 -0.000638172 0.000583660 -0.000053128 8 1 0.001410427 -0.000482057 -0.000953146 9 6 0.013152079 -0.007780161 0.006656019 10 6 0.008683954 0.010917728 -0.008663596 11 1 0.000839070 0.001386405 -0.000214987 12 1 -0.000576011 -0.000712653 -0.000181694 13 16 0.006463021 -0.011681539 -0.010903650 14 8 -0.006240022 0.010350700 0.007256486 15 8 -0.003537373 0.002879522 0.008614531 16 1 -0.000571505 0.003369974 0.001603039 17 1 0.001503231 0.000362889 0.004163045 18 1 -0.000547693 -0.001300389 -0.004655473 19 1 -0.000260921 -0.000643159 -0.004275311 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445864 RMS 0.006432195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015408329 RMS 0.003911271 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.16D-02 DEPred=-1.49D-02 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-01 DXNew= 1.4270D+00 2.1159D+00 Trust test= 7.78D-01 RLast= 7.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.01155 0.01396 0.01600 0.01742 Eigenvalues --- 0.01951 0.02035 0.02058 0.02092 0.02132 Eigenvalues --- 0.02134 0.02170 0.02766 0.03846 0.04577 Eigenvalues --- 0.08188 0.12495 0.13962 0.15882 0.15997 Eigenvalues --- 0.15999 0.15999 0.16038 0.16304 0.19521 Eigenvalues --- 0.21994 0.22659 0.22976 0.24330 0.24794 Eigenvalues --- 0.31001 0.34097 0.34790 0.34873 0.34925 Eigenvalues --- 0.34963 0.35058 0.36332 0.37231 0.37255 Eigenvalues --- 0.38286 0.40884 0.43285 0.43600 0.46033 Eigenvalues --- 0.46874 0.53392 0.86404 1.025811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.48514930D-03 EMin= 1.05819329D-02 Quartic linear search produced a step of -0.09013. Iteration 1 RMS(Cart)= 0.13653677 RMS(Int)= 0.01244270 Iteration 2 RMS(Cart)= 0.01055290 RMS(Int)= 0.00245874 Iteration 3 RMS(Cart)= 0.00027077 RMS(Int)= 0.00244927 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00244927 Iteration 1 RMS(Cart)= 0.00050180 RMS(Int)= 0.00011490 Iteration 2 RMS(Cart)= 0.00007306 RMS(Int)= 0.00012163 Iteration 3 RMS(Cart)= 0.00001211 RMS(Int)= 0.00012379 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00012415 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00012421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55146 0.00553 0.00314 0.00393 0.00714 2.55860 R2 2.73270 -0.00107 -0.00246 0.00164 -0.00063 2.73207 R3 2.06142 0.00009 -0.00033 0.00178 0.00145 2.06286 R4 2.76869 -0.00382 -0.00370 -0.00129 -0.00509 2.76360 R5 2.05485 0.00080 0.00015 0.00171 0.00186 2.05671 R6 2.78440 -0.00523 -0.00490 -0.01274 -0.01880 2.76560 R7 2.57056 0.01480 0.00502 0.04096 0.04590 2.61646 R8 2.74702 -0.00244 -0.00309 -0.00031 -0.00348 2.74354 R9 2.58463 0.01416 0.00541 0.03623 0.04069 2.62532 R10 2.55499 0.00490 0.00303 0.00330 0.00645 2.56144 R11 2.05524 0.00115 0.00013 0.00273 0.00286 2.05811 R12 2.05437 0.00037 -0.00007 0.00171 0.00164 2.05601 R13 4.53534 0.00327 0.00000 0.00000 0.00000 4.53534 R14 2.04557 -0.00006 -0.00099 0.00196 0.00097 2.04655 R15 2.04719 -0.00007 -0.00184 0.00758 0.00575 2.05293 R16 3.63298 -0.00181 0.00000 0.00000 0.00000 3.63298 R17 2.07078 -0.00369 -0.00202 -0.00107 -0.00138 2.06940 R18 2.04515 0.00072 -0.00128 0.00575 0.00447 2.04963 R19 2.69573 0.00790 0.01422 -0.03086 -0.01658 2.67915 R20 2.64733 0.00218 0.00288 -0.00566 -0.00278 2.64455 R21 3.98152 0.00258 -0.01868 0.06057 0.04141 4.02293 A1 2.11927 -0.00231 -0.00025 -0.00952 -0.00982 2.10945 A2 2.10906 0.00204 -0.00157 0.01594 0.01436 2.12341 A3 2.05471 0.00028 0.00183 -0.00623 -0.00441 2.05030 A4 2.11530 0.00184 -0.00140 0.01223 0.01053 2.12583 A5 2.11593 0.00042 -0.00119 0.00772 0.00665 2.12258 A6 2.05195 -0.00226 0.00259 -0.01990 -0.01719 2.03476 A7 2.04225 0.00052 0.00161 -0.00141 0.00042 2.04267 A8 2.13397 -0.00700 -0.00204 -0.01197 -0.01330 2.12067 A9 2.09459 0.00680 0.00133 0.01888 0.01859 2.11318 A10 2.07056 0.00064 0.00191 -0.00674 -0.00476 2.06581 A11 2.05763 0.00532 0.00009 0.01646 0.01337 2.07100 A12 2.14944 -0.00605 -0.00168 -0.01527 -0.01509 2.13436 A13 2.11523 0.00141 -0.00188 0.01384 0.01170 2.12692 A14 2.05455 -0.00188 0.00288 -0.02039 -0.01737 2.03718 A15 2.11335 0.00046 -0.00100 0.00648 0.00561 2.11895 A16 2.10258 -0.00208 0.00009 -0.00822 -0.00810 2.09448 A17 2.06217 0.00018 0.00168 -0.00686 -0.00520 2.05696 A18 2.11837 0.00190 -0.00177 0.01513 0.01334 2.13171 A19 2.16952 -0.00092 -0.00274 -0.02115 -0.03371 2.13581 A20 2.12510 -0.00061 -0.00513 0.00520 -0.00979 2.11531 A21 1.97013 0.00019 0.00492 -0.03052 -0.03656 1.93356 A22 1.77583 -0.00714 -0.00753 -0.02276 -0.03468 1.74115 A23 2.10740 0.00285 -0.00185 0.01375 0.01287 2.12028 A24 2.12674 0.00282 -0.00059 0.01771 0.01653 2.14327 A25 1.77371 -0.00099 0.00392 -0.04422 -0.03586 1.73785 A26 1.99260 -0.00375 0.00609 -0.01865 -0.01288 1.97973 A27 2.73024 -0.01541 0.00852 -0.08736 -0.07883 2.65141 A28 2.21466 -0.00420 -0.00688 -0.03285 -0.04380 2.17086 A29 2.03367 0.00041 -0.01409 0.08044 0.06611 2.09978 D1 -0.03946 0.00073 0.00174 0.00834 0.00976 -0.02970 D2 3.09725 0.00128 0.00226 0.01917 0.02071 3.11797 D3 3.12140 0.00002 0.00104 -0.00340 -0.00231 3.11909 D4 -0.02507 0.00057 0.00156 0.00742 0.00865 -0.01643 D5 0.00050 -0.00021 -0.00036 -0.00075 -0.00073 -0.00023 D6 -3.12912 -0.00045 -0.00016 -0.00564 -0.00546 -3.13459 D7 3.12341 0.00050 0.00030 0.01088 0.01104 3.13445 D8 -0.00622 0.00026 0.00049 0.00599 0.00632 0.00010 D9 0.04080 -0.00076 -0.00113 -0.02071 -0.02217 0.01863 D10 3.01384 0.00212 0.00738 0.01829 0.02384 3.03768 D11 -3.09609 -0.00130 -0.00163 -0.03122 -0.03266 -3.12875 D12 -0.12305 0.00158 0.00688 0.00777 0.01335 -0.10970 D13 -0.00577 0.00041 -0.00073 0.02595 0.02592 0.02015 D14 3.02646 -0.00084 0.00303 -0.02957 -0.02682 2.99965 D15 -2.98281 -0.00102 -0.00888 -0.00904 -0.01665 -2.99946 D16 0.04942 -0.00227 -0.00513 -0.06456 -0.06939 -0.01996 D17 2.88189 -0.00526 -0.00287 -0.20956 -0.20994 2.67195 D18 -0.03978 0.00261 0.00905 0.06780 0.07524 0.03547 D19 -0.43316 -0.00294 0.00589 -0.17144 -0.16395 -0.59711 D20 2.92835 0.00493 0.01781 0.10592 0.12124 3.04959 D21 -0.03176 0.00004 0.00206 -0.01983 -0.01861 -0.05037 D22 3.12126 -0.00007 0.00047 -0.01358 -0.01352 3.10774 D23 -3.05788 0.00058 -0.00199 0.03665 0.03423 -3.02365 D24 0.09515 0.00047 -0.00358 0.04289 0.03932 0.13447 D25 -1.06357 -0.00177 -0.00822 0.03861 0.03468 -1.02890 D26 0.50185 -0.00185 -0.02366 0.06630 0.04276 0.54462 D27 -3.01504 0.00352 -0.00738 0.10347 0.09849 -2.91655 D28 1.96334 -0.00258 -0.00412 -0.01890 -0.01945 1.94390 D29 -2.75442 -0.00266 -0.01957 0.00879 -0.01136 -2.76578 D30 0.01188 0.00271 -0.00328 0.04596 0.04436 0.05624 D31 0.03547 -0.00023 -0.00158 0.00675 0.00541 0.04088 D32 -3.11848 0.00001 -0.00175 0.01164 0.01021 -3.10827 D33 -3.11795 -0.00013 0.00005 0.00012 -0.00006 -3.11801 D34 0.01129 0.00011 -0.00012 0.00501 0.00474 0.01603 D35 0.69005 -0.00366 0.01480 -0.20808 -0.19342 0.49663 D36 2.89577 -0.00388 0.01259 -0.21602 -0.20169 2.69408 D37 -1.44614 -0.00422 0.01505 -0.14166 -0.13275 -1.57889 D38 -2.05278 -0.00372 0.02018 -0.18717 -0.16085 -2.21363 Item Value Threshold Converged? Maximum Force 0.015408 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.867536 0.001800 NO RMS Displacement 0.136066 0.001200 NO Predicted change in Energy=-5.978371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092213 -1.171774 -0.454413 2 6 0 -1.798974 -1.563926 -0.537675 3 6 0 -0.704170 -0.597547 -0.616555 4 6 0 -1.064340 0.820395 -0.577485 5 6 0 -2.465988 1.172366 -0.438660 6 6 0 -3.440162 0.230554 -0.403454 7 1 0 -3.908991 -1.895012 -0.416503 8 1 0 -1.521884 -2.616287 -0.554901 9 6 0 0.620139 -0.999835 -0.579099 10 6 0 -0.048945 1.763254 -0.477292 11 1 0 -2.700766 2.234230 -0.379758 12 1 0 -4.494104 0.490480 -0.330159 13 16 0 0.747062 -0.134272 1.655781 14 8 0 0.757960 1.199029 1.173924 15 8 0 0.175142 -1.174704 2.396613 16 1 0 0.940705 1.586268 -0.911413 17 1 0 -0.235776 2.804974 -0.240008 18 1 0 1.413832 -0.425776 -1.041013 19 1 0 0.887493 -2.051271 -0.522562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353951 0.000000 3 C 2.461458 1.462432 0.000000 4 C 2.845375 2.495248 1.463491 0.000000 5 C 2.426397 2.818157 2.503645 1.451818 0.000000 6 C 1.445749 2.435503 2.866498 2.454125 1.355457 7 H 1.091621 2.139269 3.463281 3.935911 3.389920 8 H 2.136036 1.088365 2.178937 3.467079 3.906243 9 C 3.718423 2.484355 1.384570 2.480062 3.776554 10 C 4.228049 3.759837 2.453995 1.389261 2.488521 11 H 3.429238 3.906937 3.472956 2.171616 1.089103 12 H 2.178033 3.395199 3.953406 3.454461 2.142428 13 S 4.502151 3.652049 2.735729 3.029859 4.051874 14 O 4.805832 4.135385 2.927682 2.555694 3.604855 15 O 4.336354 3.557903 3.191470 3.789722 4.530240 16 H 4.907146 4.191568 2.749837 2.172159 3.464155 17 H 4.900993 4.649675 3.455188 2.176915 2.771049 18 H 4.604895 3.445411 2.166934 2.812319 4.239091 19 H 4.076300 2.730355 2.157670 3.472626 4.652388 6 7 8 9 10 6 C 0.000000 7 H 2.176696 0.000000 8 H 3.436165 2.497533 0.000000 9 C 4.246263 4.619610 2.683610 0.000000 10 C 3.722227 5.318511 4.621249 2.844767 0.000000 11 H 2.135881 4.302534 4.994793 4.639755 2.695086 12 H 1.087993 2.457719 4.305415 5.332775 4.626126 13 S 4.680427 5.391976 4.024379 2.400000 2.963821 14 O 4.588060 5.820909 4.768978 2.815509 1.922488 15 O 4.783884 5.011248 3.697227 3.013879 4.115961 16 H 4.613890 5.990309 4.883944 2.626999 1.095077 17 H 4.113689 5.967707 5.580618 3.914606 1.084615 18 H 4.939485 5.557078 3.695006 1.082985 2.692462 19 H 4.893824 4.800201 2.474951 1.086366 3.928048 11 12 13 14 15 11 H 0.000000 12 H 2.501837 0.000000 13 S 4.651962 5.639513 0.000000 14 O 3.930440 5.508946 1.417744 0.000000 15 O 5.253562 5.657736 1.399437 2.732993 0.000000 16 H 3.736686 5.574564 3.096489 2.128845 4.376310 17 H 2.534059 4.847511 3.633064 2.359189 4.791498 18 H 4.943967 6.020677 2.793252 2.824200 3.729949 19 H 5.591200 5.954755 2.905130 3.668691 3.130079 16 17 18 19 16 H 0.000000 17 H 1.822124 0.000000 18 H 2.070982 3.714911 0.000000 19 H 3.658651 4.992462 1.785513 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495696 -1.121450 -0.203811 2 6 0 1.417829 -1.361375 0.579658 3 6 0 0.458472 -0.309380 0.913793 4 6 0 0.699717 1.016593 0.343353 5 6 0 1.847472 1.194202 -0.527789 6 6 0 2.721135 0.187653 -0.774439 7 1 0 3.221568 -1.903343 -0.434872 8 1 0 1.224559 -2.347475 0.997739 9 6 0 -0.704194 -0.585881 1.612927 10 6 0 -0.275129 1.994684 0.495212 11 1 0 1.983279 2.183109 -0.963409 12 1 0 3.599284 0.324267 -1.402068 13 16 0 -1.922590 -0.287472 -0.433158 14 8 0 -1.753021 1.118560 -0.367460 15 8 0 -1.736399 -1.525655 -1.058186 16 1 0 -0.926917 2.020806 1.374805 17 1 0 -0.266210 2.924745 -0.062727 18 1 0 -1.200373 0.154000 2.228751 19 1 0 -0.924392 -1.590082 1.964047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6268471 0.8522667 0.7203178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9586347281 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999376 0.025679 0.010883 -0.021695 Ang= 4.05 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) = 0.319785821927E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-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 -0.003004038 0.001610749 0.000243655 2 6 0.007134740 0.001254829 -0.000058654 3 6 -0.002802857 0.006176400 -0.002133929 4 6 0.003523036 -0.008384353 0.001746719 5 6 0.005491699 0.002645348 -0.000956488 6 6 -0.001123659 -0.002744097 0.000028307 7 1 0.000967765 0.000194946 -0.000019662 8 1 -0.000334763 -0.000586086 -0.000175508 9 6 -0.009720229 -0.003917634 -0.001484010 10 6 0.002818765 -0.002358481 -0.001364145 11 1 -0.000647547 0.000580267 -0.000194868 12 1 0.000696684 0.000321540 0.000098449 13 16 0.019820047 -0.023555704 -0.009999079 14 8 -0.010964399 0.025217410 -0.004644523 15 8 -0.007051559 -0.001219857 0.006065954 16 1 -0.002431829 0.001242986 0.001247204 17 1 -0.001074270 -0.001749126 0.001022279 18 1 -0.000002405 0.002613354 0.008217755 19 1 -0.001295179 0.002657509 0.002360544 ------------------------------------------------------------------- Cartesian Forces: Max 0.025217410 RMS 0.006480670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021787625 RMS 0.005004256 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.55D-03 DEPred=-5.98D-03 R= 2.59D-01 Trust test= 2.59D-01 RLast= 5.18D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.01356 0.01600 0.01723 0.01894 Eigenvalues --- 0.02014 0.02057 0.02082 0.02133 0.02135 Eigenvalues --- 0.02169 0.02289 0.03288 0.04045 0.04875 Eigenvalues --- 0.10315 0.13775 0.15416 0.15974 0.15998 Eigenvalues --- 0.15999 0.16000 0.16140 0.16396 0.19391 Eigenvalues --- 0.21984 0.22501 0.23276 0.24367 0.25660 Eigenvalues --- 0.26896 0.32128 0.34693 0.34844 0.34882 Eigenvalues --- 0.34972 0.35057 0.37203 0.37225 0.37312 Eigenvalues --- 0.38327 0.40886 0.43483 0.44009 0.46020 Eigenvalues --- 0.47043 0.55096 0.84524 1.027521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.30141273D-03 EMin= 1.06617285D-02 Quartic linear search produced a step of -0.40047. Iteration 1 RMS(Cart)= 0.10636153 RMS(Int)= 0.00513198 Iteration 2 RMS(Cart)= 0.00591197 RMS(Int)= 0.00098843 Iteration 3 RMS(Cart)= 0.00002801 RMS(Int)= 0.00098833 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00098833 Iteration 1 RMS(Cart)= 0.00019116 RMS(Int)= 0.00003456 Iteration 2 RMS(Cart)= 0.00001914 RMS(Int)= 0.00003626 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00003679 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 0.00070 -0.00286 0.01231 0.00954 2.56813 R2 2.73207 -0.00224 0.00025 -0.00231 -0.00191 2.73016 R3 2.06286 -0.00085 -0.00058 -0.00099 -0.00157 2.06129 R4 2.76360 -0.00476 0.00204 -0.01499 -0.01301 2.75058 R5 2.05671 0.00048 -0.00074 0.00287 0.00212 2.05883 R6 2.76560 -0.00863 0.00753 -0.03512 -0.02816 2.73743 R7 2.61646 -0.01059 -0.01838 0.01517 -0.00310 2.61336 R8 2.74354 -0.00255 0.00139 -0.00970 -0.00838 2.73516 R9 2.62532 -0.00021 -0.01630 0.02832 0.01149 2.63681 R10 2.56144 0.00150 -0.00258 0.01210 0.00958 2.57102 R11 2.05811 0.00069 -0.00115 0.00413 0.00298 2.06109 R12 2.05601 -0.00059 -0.00065 0.00013 -0.00053 2.05548 R13 4.53534 -0.00335 0.00000 0.00000 0.00000 4.53534 R14 2.04655 -0.00212 -0.00039 -0.00377 -0.00416 2.04238 R15 2.05293 -0.00277 -0.00230 -0.00388 -0.00619 2.04675 R16 3.63298 0.00243 0.00000 0.00000 0.00000 3.63297 R17 2.06940 0.00010 0.00055 -0.01048 -0.00994 2.05946 R18 2.04963 -0.00127 -0.00179 -0.00051 -0.00230 2.04733 R19 2.67915 0.02179 0.00664 0.03473 0.04141 2.72056 R20 2.64455 0.00700 0.00111 0.00620 0.00731 2.65187 R21 4.02293 -0.00765 -0.01658 0.02005 0.00315 4.02608 A1 2.10945 -0.00180 0.00393 -0.00982 -0.00589 2.10356 A2 2.12341 0.00039 -0.00575 0.00785 0.00211 2.12552 A3 2.05030 0.00141 0.00177 0.00203 0.00380 2.05410 A4 2.12583 -0.00089 -0.00422 0.00196 -0.00247 2.12337 A5 2.12258 -0.00002 -0.00266 0.00443 0.00188 2.12446 A6 2.03476 0.00091 0.00688 -0.00640 0.00060 2.03536 A7 2.04267 0.00439 -0.00017 0.01089 0.01087 2.05355 A8 2.12067 -0.00553 0.00533 -0.02100 -0.01491 2.10576 A9 2.11318 0.00076 -0.00744 0.01283 0.00477 2.11795 A10 2.06581 -0.00204 0.00190 -0.00184 0.00031 2.06612 A11 2.07100 0.01116 -0.00535 0.03079 0.02416 2.09516 A12 2.13436 -0.00900 0.00604 -0.02784 -0.02067 2.11368 A13 2.12692 0.00078 -0.00468 0.00458 -0.00035 2.12658 A14 2.03718 0.00012 0.00695 -0.00675 0.00030 2.03749 A15 2.11895 -0.00093 -0.00225 0.00202 -0.00012 2.11883 A16 2.09448 -0.00048 0.00324 -0.00554 -0.00232 2.09216 A17 2.05696 0.00074 0.00208 -0.00003 0.00204 2.05901 A18 2.13171 -0.00025 -0.00534 0.00565 0.00030 2.13201 A19 2.13581 0.00253 0.01350 -0.01193 0.00561 2.14142 A20 2.11531 -0.00015 0.00392 -0.01571 -0.00773 2.10759 A21 1.93356 0.00121 0.01464 -0.01124 0.00789 1.94145 A22 1.74115 0.00966 0.01389 0.01328 0.02440 1.76555 A23 2.12028 0.00339 -0.00516 0.02195 0.01703 2.13731 A24 2.14327 -0.00742 -0.00662 -0.01295 -0.01885 2.12442 A25 1.73785 0.00032 0.01436 -0.04002 -0.02369 1.71415 A26 1.97973 0.00266 0.00516 -0.00426 0.00073 1.98046 A27 2.65141 -0.01636 0.03157 -0.08161 -0.05004 2.60137 A28 2.17086 0.00224 0.01754 0.02884 0.04425 2.21511 A29 2.09978 -0.00302 -0.02647 0.00966 -0.01803 2.08175 D1 -0.02970 -0.00030 -0.00391 0.01443 0.01030 -0.01940 D2 3.11797 -0.00179 -0.00829 0.01600 0.00749 3.12545 D3 3.11909 0.00064 0.00092 0.00474 0.00560 3.12469 D4 -0.01643 -0.00085 -0.00346 0.00630 0.00279 -0.01364 D5 -0.00023 0.00109 0.00029 0.00439 0.00465 0.00442 D6 -3.13459 0.00042 0.00219 -0.00741 -0.00510 -3.13969 D7 3.13445 0.00019 -0.00442 0.01372 0.00916 -3.13957 D8 0.00010 -0.00048 -0.00253 0.00191 -0.00060 -0.00050 D9 0.01863 -0.00130 0.00888 -0.02882 -0.01992 -0.00129 D10 3.03768 -0.00468 -0.00955 -0.00292 -0.01264 3.02505 D11 -3.12875 0.00012 0.01308 -0.03028 -0.01724 3.13720 D12 -0.10970 -0.00326 -0.00535 -0.00437 -0.00995 -0.11965 D13 0.02015 0.00218 -0.01038 0.02533 0.01525 0.03541 D14 2.99965 0.00210 0.01074 0.03006 0.04144 3.04109 D15 -2.99946 0.00601 0.00667 0.00207 0.00938 -2.99008 D16 -0.01996 0.00593 0.02779 0.00680 0.03557 0.01560 D17 2.67195 0.00861 0.08407 -0.04326 0.04017 2.71212 D18 0.03547 -0.00033 -0.03013 0.05317 0.02403 0.05949 D19 -0.59711 0.00533 0.06565 -0.01659 0.04808 -0.54903 D20 3.04959 -0.00362 -0.04855 0.07985 0.03194 3.08153 D21 -0.05037 -0.00154 0.00745 -0.00838 -0.00123 -0.05160 D22 3.10774 -0.00010 0.00541 0.00250 0.00760 3.11534 D23 -3.02365 -0.00346 -0.01371 -0.01914 -0.03213 -3.05577 D24 0.13447 -0.00202 -0.01575 -0.00827 -0.02330 0.11117 D25 -1.02890 0.00610 -0.01389 0.02175 0.00933 -1.01957 D26 0.54462 0.00638 -0.01713 0.04938 0.03274 0.57736 D27 -2.91655 0.00152 -0.03944 0.06721 0.02870 -2.88785 D28 1.94390 0.00680 0.00779 0.02951 0.03845 1.98234 D29 -2.76578 0.00708 0.00455 0.05714 0.06186 -2.70392 D30 0.05624 0.00222 -0.01777 0.07497 0.05782 0.11406 D31 0.04088 -0.00009 -0.00217 -0.00722 -0.00915 0.03173 D32 -3.10827 0.00061 -0.00409 0.00508 0.00104 -3.10724 D33 -3.11801 -0.00159 0.00002 -0.01869 -0.01838 -3.13639 D34 0.01603 -0.00089 -0.00190 -0.00638 -0.00819 0.00784 D35 0.49663 0.01199 0.07746 0.05521 0.13315 0.62978 D36 2.69408 0.00739 0.08077 0.03241 0.11292 2.80700 D37 -1.57889 -0.00047 0.05316 -0.14636 -0.09301 -1.67190 D38 -2.21363 -0.00059 0.06441 -0.14503 -0.08079 -2.29442 Item Value Threshold Converged? Maximum Force 0.021781 0.000450 NO RMS Force 0.005040 0.000300 NO Maximum Displacement 0.684383 0.001800 NO RMS Displacement 0.105850 0.001200 NO Predicted change in Energy=-4.404403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138825 -1.165965 -0.514054 2 6 0 -1.841199 -1.565874 -0.569836 3 6 0 -0.746610 -0.606795 -0.595428 4 6 0 -1.085298 0.801221 -0.560946 5 6 0 -2.480944 1.170781 -0.458386 6 6 0 -3.471902 0.238572 -0.454020 7 1 0 -3.961210 -1.882546 -0.510443 8 1 0 -1.567427 -2.619952 -0.600684 9 6 0 0.566416 -1.033165 -0.513769 10 6 0 -0.076533 1.760178 -0.462073 11 1 0 -2.703833 2.237302 -0.409042 12 1 0 -4.523714 0.512000 -0.408756 13 16 0 0.972551 -0.105487 1.662114 14 8 0 0.774818 1.236628 1.180199 15 8 0 0.537301 -1.173445 2.461673 16 1 0 0.907058 1.622832 -0.910837 17 1 0 -0.292695 2.789697 -0.202999 18 1 0 1.393030 -0.455588 -0.902621 19 1 0 0.805034 -2.089247 -0.484723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358997 0.000000 3 C 2.458045 1.455545 0.000000 4 C 2.844116 2.484876 1.448588 0.000000 5 C 2.428227 2.812645 2.487261 1.447384 0.000000 6 C 1.444738 2.434878 2.856896 2.454361 1.360526 7 H 1.090788 2.144354 3.459540 3.933959 3.393627 8 H 2.142633 1.089488 2.174067 3.455207 3.901848 9 C 3.707620 2.466482 1.382931 2.468878 3.761229 10 C 4.235876 3.766733 2.463605 1.395342 2.475599 11 H 3.432561 3.903094 3.457506 2.169115 1.090680 12 H 2.178204 3.396969 3.943737 3.453914 2.146944 13 S 4.771136 3.877051 2.881549 3.162097 4.248765 14 O 4.894849 4.214283 2.977550 2.584801 3.645446 15 O 4.729578 3.873152 3.363835 3.958327 4.809567 16 H 4.929908 4.223393 2.793804 2.183334 3.447842 17 H 4.883081 4.637180 3.449087 2.170342 2.733962 18 H 4.603621 3.435654 2.166862 2.799717 4.224937 19 H 4.050597 2.698836 2.148842 3.454558 4.628836 6 7 8 9 10 6 C 0.000000 7 H 2.177556 0.000000 8 H 3.437979 2.506414 0.000000 9 C 4.234253 4.606610 2.660589 0.000000 10 C 3.720736 5.325645 4.628987 2.866849 0.000000 11 H 2.141699 4.308646 4.992100 4.626171 2.670799 12 H 1.087714 2.461829 4.311102 5.320525 4.619330 13 S 4.934528 5.676262 4.230163 2.400000 3.015535 14 O 4.658478 5.917557 4.850862 2.839880 1.922488 15 O 5.154490 5.438097 3.987517 2.978889 4.187030 16 H 4.615208 6.012323 4.921432 2.707032 1.089818 17 H 4.083945 5.948310 5.572020 3.930513 1.083400 18 H 4.934639 5.554988 3.679666 1.080783 2.695054 19 H 4.869483 4.770794 2.433858 1.083093 3.949145 11 12 13 14 15 11 H 0.000000 12 H 2.507715 0.000000 13 S 4.826401 5.905822 0.000000 14 O 3.953233 5.578917 1.439657 0.000000 15 O 5.511728 6.057555 1.403307 2.739898 0.000000 16 H 3.697013 5.565907 3.100235 2.130510 4.396557 17 H 2.482173 4.809550 3.669003 2.337701 4.847253 18 H 4.927430 6.015645 2.622449 2.753891 3.544864 19 H 5.571078 5.930246 2.927845 3.719452 3.097035 16 17 18 19 16 H 0.000000 17 H 1.817145 0.000000 18 H 2.134495 3.723307 0.000000 19 H 3.737849 5.008840 1.785838 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.593136 -1.143410 -0.278522 2 6 0 1.498699 -1.423119 0.477020 3 6 0 0.533318 -0.393879 0.833836 4 6 0 0.777360 0.951670 0.355977 5 6 0 1.935137 1.185210 -0.480642 6 6 0 2.819877 0.194362 -0.774728 7 1 0 3.325983 -1.909850 -0.534109 8 1 0 1.300831 -2.427907 0.848818 9 6 0 -0.641103 -0.724157 1.485104 10 6 0 -0.174040 1.950666 0.565323 11 1 0 2.079288 2.202672 -0.846120 12 1 0 3.708207 0.371415 -1.376927 13 16 0 -2.081821 -0.193705 -0.359605 14 8 0 -1.706583 1.195511 -0.316159 15 8 0 -2.067133 -1.423713 -1.034982 16 1 0 -0.808917 1.977450 1.450714 17 1 0 -0.137398 2.892959 0.031940 18 1 0 -1.185874 -0.020977 2.098988 19 1 0 -0.837553 -1.744922 1.789302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6947744 0.7884270 0.6649755 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 340.4314013125 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999421 -0.027118 -0.014061 0.014980 Ang= -3.90 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) = -0.130416738159E-02 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0000 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 0.001388519 0.001121043 -0.000031821 2 6 -0.001578623 -0.000580029 0.000917438 3 6 0.002346766 0.002337391 0.000480941 4 6 0.005793265 0.000976430 0.002211069 5 6 -0.001786802 0.000891970 -0.000068706 6 6 0.002096339 -0.000223738 -0.000511921 7 1 0.001039710 0.000103445 0.000032202 8 1 -0.001094297 -0.000158838 -0.000101088 9 6 0.000283372 0.001137038 0.001134615 10 6 0.001100545 -0.006424014 0.004007767 11 1 -0.001079337 -0.000361431 0.000285580 12 1 0.000876533 0.000442108 0.000238092 13 16 0.008337743 -0.011543060 -0.019989546 14 8 -0.010012410 0.010595642 -0.002836229 15 8 -0.005397118 -0.000019230 0.006776083 16 1 -0.001237099 -0.000627512 0.000786598 17 1 -0.000774719 -0.000175634 0.000580360 18 1 -0.000052278 0.001328875 0.002729669 19 1 -0.000250109 0.001179544 0.003358899 ------------------------------------------------------------------- Cartesian Forces: Max 0.019989546 RMS 0.004303203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016572454 RMS 0.002776147 Search for a local minimum. Step number 6 out of a maximum of 98 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= -4.50D-03 DEPred=-4.40D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.4000D+00 8.4869D-01 Trust test= 1.02D+00 RLast= 2.83D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01084 0.01299 0.01536 0.01659 0.01880 Eigenvalues --- 0.02047 0.02057 0.02083 0.02132 0.02134 Eigenvalues --- 0.02170 0.02282 0.03373 0.04142 0.04810 Eigenvalues --- 0.10286 0.13905 0.14591 0.15718 0.15996 Eigenvalues --- 0.16000 0.16000 0.16122 0.16502 0.17199 Eigenvalues --- 0.20415 0.22004 0.22798 0.24380 0.25567 Eigenvalues --- 0.29261 0.33177 0.34735 0.34860 0.34895 Eigenvalues --- 0.35002 0.35135 0.37220 0.37237 0.37588 Eigenvalues --- 0.39320 0.41090 0.43494 0.43659 0.46036 Eigenvalues --- 0.47530 0.53674 0.85234 1.029751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.35302180D-03 EMin= 1.08442134D-02 Quartic linear search produced a step of 0.14997. Iteration 1 RMS(Cart)= 0.05364280 RMS(Int)= 0.00752896 Iteration 2 RMS(Cart)= 0.00801731 RMS(Int)= 0.00047919 Iteration 3 RMS(Cart)= 0.00017703 RMS(Int)= 0.00045569 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00045569 Iteration 1 RMS(Cart)= 0.00004051 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000998 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56813 -0.00243 0.00143 0.00395 0.00539 2.57352 R2 2.73016 -0.00121 -0.00029 -0.00510 -0.00537 2.72479 R3 2.06129 -0.00085 -0.00024 -0.00372 -0.00395 2.05734 R4 2.75058 0.00058 -0.00195 -0.00980 -0.01176 2.73882 R5 2.05883 -0.00012 0.00032 0.00195 0.00227 2.06110 R6 2.73743 -0.00098 -0.00422 -0.02223 -0.02655 2.71089 R7 2.61336 -0.00173 -0.00046 0.00985 0.00940 2.62276 R8 2.73516 0.00052 -0.00126 -0.00537 -0.00664 2.72852 R9 2.63681 -0.00733 0.00172 -0.00119 0.00044 2.63725 R10 2.57102 -0.00306 0.00144 0.00206 0.00351 2.57453 R11 2.06109 -0.00012 0.00045 0.00299 0.00343 2.06452 R12 2.05548 -0.00073 -0.00008 -0.00237 -0.00245 2.05303 R13 4.53534 -0.01069 0.00000 0.00000 0.00000 4.53534 R14 2.04238 -0.00031 -0.00062 -0.00344 -0.00407 2.03832 R15 2.04675 -0.00112 -0.00093 -0.00698 -0.00791 2.03884 R16 3.63297 -0.00780 0.00000 0.00000 0.00000 3.63298 R17 2.05946 -0.00146 -0.00149 -0.01267 -0.01396 2.04549 R18 2.04733 0.00013 -0.00034 0.00038 0.00004 2.04737 R19 2.72056 0.00640 0.00621 0.04099 0.04721 2.76777 R20 2.65187 0.00555 0.00110 0.01111 0.01221 2.66408 R21 4.02608 -0.00070 0.00047 0.02593 0.02634 4.05242 A1 2.10356 0.00099 -0.00088 -0.00283 -0.00372 2.09984 A2 2.12552 -0.00111 0.00032 -0.00056 -0.00024 2.12528 A3 2.05410 0.00013 0.00057 0.00339 0.00396 2.05806 A4 2.12337 -0.00066 -0.00037 -0.00104 -0.00145 2.12191 A5 2.12446 -0.00080 0.00028 -0.00279 -0.00250 2.12195 A6 2.03536 0.00146 0.00009 0.00381 0.00391 2.03927 A7 2.05355 -0.00078 0.00163 0.00405 0.00571 2.05925 A8 2.10576 0.00014 -0.00224 -0.02202 -0.02416 2.08160 A9 2.11795 0.00060 0.00072 0.01751 0.01808 2.13603 A10 2.06612 0.00091 0.00005 0.00342 0.00349 2.06961 A11 2.09516 0.00064 0.00362 0.02618 0.02949 2.12465 A12 2.11368 -0.00154 -0.00310 -0.03139 -0.03430 2.07938 A13 2.12658 -0.00117 -0.00005 -0.00239 -0.00248 2.12410 A14 2.03749 0.00176 0.00005 0.00592 0.00598 2.04346 A15 2.11883 -0.00059 -0.00002 -0.00341 -0.00341 2.11542 A16 2.09216 0.00073 -0.00035 -0.00124 -0.00160 2.09056 A17 2.05901 0.00031 0.00031 0.00301 0.00331 2.06232 A18 2.13201 -0.00104 0.00004 -0.00175 -0.00171 2.13030 A19 2.14142 0.00032 0.00084 0.01664 0.01529 2.15672 A20 2.10759 0.00104 -0.00116 0.01254 0.00918 2.11677 A21 1.94145 0.00071 0.00118 0.01951 0.01837 1.95982 A22 1.76555 -0.00271 0.00366 -0.01960 -0.01666 1.74889 A23 2.13731 -0.00072 0.00255 0.01541 0.01793 2.15524 A24 2.12442 0.00002 -0.00283 -0.00908 -0.01247 2.11196 A25 1.71415 -0.00023 -0.00355 -0.03113 -0.03477 1.67938 A26 1.98046 0.00061 0.00011 0.00513 0.00505 1.98551 A27 2.60137 -0.01657 -0.00751 -0.14597 -0.15347 2.44789 A28 2.21511 -0.00179 0.00664 -0.01605 -0.00974 2.20538 A29 2.08175 -0.00131 -0.00270 0.01984 0.01714 2.09888 D1 -0.01940 -0.00003 0.00155 0.00440 0.00592 -0.01348 D2 3.12545 0.00013 0.00112 0.01283 0.01389 3.13934 D3 3.12469 -0.00004 0.00084 0.00149 0.00234 3.12703 D4 -0.01364 0.00013 0.00042 0.00993 0.01031 -0.00333 D5 0.00442 -0.00013 0.00070 -0.00210 -0.00140 0.00303 D6 -3.13969 0.00011 -0.00077 0.00447 0.00371 -3.13598 D7 -3.13957 -0.00013 0.00137 0.00069 0.00204 -3.13752 D8 -0.00050 0.00011 -0.00009 0.00726 0.00715 0.00665 D9 -0.00129 0.00029 -0.00299 -0.00518 -0.00821 -0.00951 D10 3.02505 0.00004 -0.00190 -0.00846 -0.01045 3.01459 D11 3.13720 0.00013 -0.00259 -0.01322 -0.01583 3.12136 D12 -0.11965 -0.00012 -0.00149 -0.01650 -0.01807 -0.13772 D13 0.03541 -0.00039 0.00229 0.00375 0.00610 0.04151 D14 3.04109 -0.00044 0.00622 -0.01346 -0.00733 3.03376 D15 -2.99008 -0.00011 0.00141 0.00982 0.01139 -2.97869 D16 0.01560 -0.00016 0.00533 -0.00739 -0.00205 0.01356 D17 2.71212 0.00264 0.00602 0.03422 0.04060 2.75272 D18 0.05949 -0.00267 0.00360 -0.09163 -0.08830 -0.02880 D19 -0.54903 0.00229 0.00721 0.02979 0.03727 -0.51177 D20 3.08153 -0.00302 0.00479 -0.09606 -0.09163 2.98990 D21 -0.05160 0.00027 -0.00018 -0.00158 -0.00177 -0.05337 D22 3.11534 0.00002 0.00114 -0.00693 -0.00579 3.10956 D23 -3.05577 0.00014 -0.00482 0.01111 0.00620 -3.04957 D24 0.11117 -0.00011 -0.00349 0.00576 0.00219 0.11336 D25 -1.01957 -0.00217 0.00140 0.00239 0.00427 -1.01530 D26 0.57736 0.00027 0.00491 0.01358 0.01850 0.59585 D27 -2.88785 0.00003 0.00430 0.05846 0.06283 -2.82501 D28 1.98234 -0.00202 0.00577 -0.01237 -0.00621 1.97614 D29 -2.70392 0.00042 0.00928 -0.00119 0.00802 -2.69590 D30 0.11406 0.00018 0.00867 0.04370 0.05236 0.16642 D31 0.03173 -0.00001 -0.00137 0.00053 -0.00084 0.03089 D32 -3.10724 -0.00026 0.00016 -0.00633 -0.00616 -3.11339 D33 -3.13639 0.00029 -0.00276 0.00627 0.00347 -3.13291 D34 0.00784 0.00003 -0.00123 -0.00059 -0.00185 0.00599 D35 0.62978 -0.00035 0.01997 -0.04650 -0.02691 0.60287 D36 2.80700 -0.00126 0.01693 -0.07290 -0.05559 2.75141 D37 -1.67190 -0.00190 -0.01395 -0.16432 -0.17896 -1.85085 D38 -2.29442 -0.00121 -0.01212 -0.16744 -0.17888 -2.47330 Item Value Threshold Converged? Maximum Force 0.016572 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.230912 0.001800 NO RMS Displacement 0.053499 0.001200 NO Predicted change in Energy=-2.490894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127697 -1.165800 -0.513395 2 6 0 -1.828522 -1.565132 -0.598912 3 6 0 -0.740763 -0.607855 -0.629525 4 6 0 -1.070288 0.787404 -0.578839 5 6 0 -2.457700 1.165143 -0.447812 6 6 0 -3.454316 0.236357 -0.433771 7 1 0 -3.947931 -1.881607 -0.503626 8 1 0 -1.557954 -2.620074 -0.658016 9 6 0 0.567876 -1.065483 -0.563754 10 6 0 -0.085558 1.770920 -0.475736 11 1 0 -2.678217 2.233039 -0.380593 12 1 0 -4.501747 0.515543 -0.361345 13 16 0 0.959963 -0.150919 1.620243 14 8 0 0.770903 1.225522 1.156739 15 8 0 0.452205 -1.051251 2.578902 16 1 0 0.891667 1.687936 -0.933772 17 1 0 -0.331129 2.774562 -0.149861 18 1 0 1.415812 -0.500490 -0.917636 19 1 0 0.789415 -2.116670 -0.463923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361850 0.000000 3 C 2.454026 1.449322 0.000000 4 C 2.837644 2.471790 1.434540 0.000000 5 C 2.426209 2.805904 2.474756 1.443872 0.000000 6 C 1.441896 2.432250 2.848576 2.451181 1.362381 7 H 1.088696 2.145025 3.453147 3.925571 3.392136 8 H 2.144743 1.090689 2.172011 3.443108 3.896356 9 C 3.697277 2.448184 1.387906 2.473256 3.760750 10 C 4.228516 3.765944 2.472148 1.395573 2.448429 11 H 3.431002 3.898172 3.447662 2.171312 1.092496 12 H 2.176705 3.395848 3.934330 3.449076 2.146528 13 S 4.721373 3.834096 2.857046 3.136611 4.205864 14 O 4.868968 4.198460 2.972734 2.567910 3.605844 15 O 4.731926 3.945160 3.451634 3.958531 4.747731 16 H 4.947303 4.253705 2.833381 2.187738 3.424577 17 H 4.845555 4.612675 3.440730 2.163140 2.683525 18 H 4.609721 3.429395 2.178383 2.820310 4.242542 19 H 4.031175 2.678808 2.155317 3.450413 4.616743 6 7 8 9 10 6 C 0.000000 7 H 2.175847 0.000000 8 H 3.435938 2.506225 0.000000 9 C 4.229622 4.589356 2.635297 0.000000 10 C 3.702049 5.315981 4.634867 2.912027 0.000000 11 H 2.142871 4.307856 4.988452 4.631512 2.635239 12 H 1.086418 2.464403 4.311152 5.314291 4.592579 13 S 4.884139 5.620812 4.198463 2.400000 3.029802 14 O 4.621757 5.888842 4.848248 2.872285 1.922488 15 O 5.098533 5.436237 4.120629 3.144817 4.193406 16 H 4.609191 6.028961 4.963429 2.796975 1.082429 17 H 4.034524 5.906464 5.555665 3.965534 1.083419 18 H 4.949264 5.554154 3.661054 1.078631 2.758385 19 H 4.852515 4.743341 2.408574 1.078908 3.984856 11 12 13 14 15 11 H 0.000000 12 H 2.505080 0.000000 13 S 4.787792 5.848174 0.000000 14 O 3.908313 5.532584 1.464639 0.000000 15 O 5.417076 5.970054 1.409768 2.703296 0.000000 16 H 3.653383 5.548972 3.147863 2.144446 4.476064 17 H 2.419773 4.747836 3.654945 2.306774 4.764096 18 H 4.951935 6.029867 2.602081 2.774538 3.668468 19 H 5.563397 5.910624 2.870020 3.714450 3.241546 16 17 18 19 16 H 0.000000 17 H 1.813975 0.000000 18 H 2.250377 3.790415 0.000000 19 H 3.834872 5.027764 1.791722 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577094 -1.136876 -0.286445 2 6 0 1.502393 -1.406901 0.505224 3 6 0 0.545150 -0.378807 0.861935 4 6 0 0.766172 0.948512 0.364663 5 6 0 1.895627 1.181463 -0.504147 6 6 0 2.781080 0.191725 -0.808242 7 1 0 3.305325 -1.903604 -0.545422 8 1 0 1.326955 -2.404683 0.909273 9 6 0 -0.610928 -0.734792 1.542408 10 6 0 -0.168475 1.967757 0.552274 11 1 0 2.023203 2.194293 -0.893310 12 1 0 3.647043 0.366949 -1.440467 13 16 0 -2.058113 -0.239216 -0.306933 14 8 0 -1.704219 1.181985 -0.296261 15 8 0 -2.065361 -1.347956 -1.177616 16 1 0 -0.788359 2.054497 1.435378 17 1 0 -0.145231 2.864948 -0.054608 18 1 0 -1.188669 -0.045588 2.137940 19 1 0 -0.822503 -1.764055 1.787141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6679678 0.7908264 0.6767354 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 340.4113681571 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001442 -0.002154 -0.001621 Ang= -0.35 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) = -0.322445335541E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003952736 -0.000242584 -0.000635374 2 6 -0.008125344 -0.003360446 0.000602333 3 6 0.011639005 -0.006815337 -0.001894095 4 6 0.004275319 0.010026348 0.000983916 5 6 -0.007976117 0.000213513 0.000383263 6 6 0.002639949 0.001668459 0.000038108 7 1 0.000285234 -0.000514663 0.000052773 8 1 -0.001429606 0.000311394 0.000244945 9 6 -0.001780455 0.006672695 0.012571036 10 6 0.003343593 -0.007860357 0.009946812 11 1 -0.000890711 -0.001172796 0.000081089 12 1 0.000126494 0.000528335 0.000080685 13 16 0.007486976 0.003104547 -0.019769860 14 8 -0.007164920 -0.001424611 -0.002497861 15 8 -0.005748887 -0.001250508 0.002441739 16 1 0.001234066 -0.001756841 -0.000464362 17 1 -0.000755468 0.001378831 -0.001261602 18 1 -0.000715052 0.001221556 0.000020935 19 1 -0.000396810 -0.000727536 -0.000924481 ------------------------------------------------------------------- Cartesian Forces: Max 0.019769860 RMS 0.004998977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011857764 RMS 0.002812202 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.92D-03 DEPred=-2.49D-03 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 2.4000D+00 1.0812D+00 Trust test= 7.71D-01 RLast= 3.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.01392 0.01530 0.01701 0.01909 Eigenvalues --- 0.02033 0.02063 0.02085 0.02133 0.02137 Eigenvalues --- 0.02169 0.02566 0.03618 0.04138 0.04795 Eigenvalues --- 0.10279 0.11239 0.13934 0.15720 0.15996 Eigenvalues --- 0.16000 0.16001 0.16121 0.16199 0.16585 Eigenvalues --- 0.19974 0.22002 0.22810 0.24459 0.25416 Eigenvalues --- 0.31731 0.34283 0.34715 0.34872 0.34947 Eigenvalues --- 0.35027 0.35096 0.37215 0.37256 0.37467 Eigenvalues --- 0.39881 0.41220 0.43378 0.45201 0.46039 Eigenvalues --- 0.47744 0.53143 0.86969 1.026621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.86843422D-03 EMin= 1.08943185D-02 Quartic linear search produced a step of -0.14355. Iteration 1 RMS(Cart)= 0.02346126 RMS(Int)= 0.00121280 Iteration 2 RMS(Cart)= 0.00153203 RMS(Int)= 0.00032300 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00032300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032300 Iteration 1 RMS(Cart)= 0.00010874 RMS(Int)= 0.00002489 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00002643 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002696 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57352 -0.00395 -0.00077 -0.00638 -0.00711 2.56641 R2 2.72479 0.00051 0.00077 0.00127 0.00211 2.72690 R3 2.05734 0.00012 0.00057 -0.00124 -0.00067 2.05667 R4 2.73882 0.00637 0.00169 0.01024 0.01190 2.75073 R5 2.06110 -0.00067 -0.00033 -0.00064 -0.00097 2.06013 R6 2.71089 0.00762 0.00381 0.00247 0.00601 2.71690 R7 2.62276 -0.00539 -0.00135 -0.01542 -0.01671 2.60605 R8 2.72852 0.00589 0.00095 0.01081 0.01172 2.74024 R9 2.63725 -0.00214 -0.00006 -0.01547 -0.01580 2.62145 R10 2.57453 -0.00336 -0.00050 -0.00624 -0.00672 2.56781 R11 2.06452 -0.00096 -0.00049 -0.00083 -0.00132 2.06320 R12 2.05303 0.00002 0.00035 -0.00094 -0.00059 2.05244 R13 4.53534 -0.01186 0.00000 0.00000 0.00000 4.53534 R14 2.03832 0.00007 0.00058 -0.00094 -0.00035 2.03796 R15 2.03884 0.00054 0.00114 -0.00153 -0.00039 2.03845 R16 3.63298 -0.00844 0.00000 0.00000 0.00000 3.63297 R17 2.04549 0.00289 0.00200 -0.00172 0.00056 2.04605 R18 2.04737 0.00107 -0.00001 0.00302 0.00302 2.05038 R19 2.76777 -0.00758 -0.00678 0.00249 -0.00426 2.76351 R20 2.66408 0.00453 -0.00175 0.00740 0.00565 2.66972 R21 4.05242 -0.00270 -0.00378 0.00977 0.00594 4.05836 A1 2.09984 0.00193 0.00053 0.00364 0.00419 2.10403 A2 2.12528 -0.00155 0.00003 -0.00508 -0.00506 2.12022 A3 2.05806 -0.00038 -0.00057 0.00144 0.00087 2.05893 A4 2.12191 -0.00012 0.00021 -0.00269 -0.00256 2.11935 A5 2.12195 -0.00130 0.00036 -0.00624 -0.00584 2.11612 A6 2.03927 0.00141 -0.00056 0.00889 0.00837 2.04764 A7 2.05925 -0.00173 -0.00082 -0.00101 -0.00178 2.05747 A8 2.08160 0.00276 0.00347 0.00621 0.00998 2.09158 A9 2.13603 -0.00106 -0.00260 -0.00487 -0.00782 2.12820 A10 2.06961 -0.00179 -0.00050 0.00004 -0.00034 2.06926 A11 2.12465 0.00019 -0.00423 -0.00049 -0.00544 2.11921 A12 2.07938 0.00164 0.00492 0.00070 0.00619 2.08558 A13 2.12410 -0.00001 0.00036 -0.00322 -0.00297 2.12113 A14 2.04346 0.00116 -0.00086 0.00887 0.00806 2.05153 A15 2.11542 -0.00115 0.00049 -0.00560 -0.00506 2.11036 A16 2.09056 0.00171 0.00023 0.00321 0.00345 2.09401 A17 2.06232 -0.00030 -0.00048 0.00169 0.00122 2.06353 A18 2.13030 -0.00141 0.00025 -0.00491 -0.00467 2.12564 A19 2.15672 -0.00158 -0.00219 -0.00768 -0.00974 2.14698 A20 2.11677 0.00006 -0.00132 -0.00185 -0.00303 2.11373 A21 1.95982 0.00122 -0.00264 0.00476 0.00227 1.96208 A22 1.74889 0.00001 0.00239 -0.00520 -0.00396 1.74493 A23 2.15524 -0.00032 -0.00257 0.01159 0.00920 2.16445 A24 2.11196 -0.00130 0.00179 -0.00791 -0.00595 2.10601 A25 1.67938 0.00071 0.00499 -0.00669 -0.00071 1.67867 A26 1.98551 0.00101 -0.00073 -0.00176 -0.00262 1.98289 A27 2.44789 -0.00949 0.02203 -0.09654 -0.07451 2.37338 A28 2.20538 -0.00272 0.00140 0.01228 0.01250 2.21788 A29 2.09888 -0.00418 -0.00246 -0.03188 -0.03436 2.06452 D1 -0.01348 -0.00012 -0.00085 0.00067 -0.00023 -0.01371 D2 3.13934 -0.00026 -0.00199 0.00432 0.00221 3.14156 D3 3.12703 0.00009 -0.00034 0.00235 0.00203 3.12906 D4 -0.00333 -0.00005 -0.00148 0.00600 0.00447 0.00114 D5 0.00303 0.00015 0.00020 0.00218 0.00243 0.00546 D6 -3.13598 0.00013 -0.00053 0.00348 0.00301 -3.13297 D7 -3.13752 -0.00005 -0.00029 0.00058 0.00026 -3.13727 D8 0.00665 -0.00007 -0.00103 0.00187 0.00083 0.00749 D9 -0.00951 0.00001 0.00118 -0.00311 -0.00196 -0.01146 D10 3.01459 -0.00027 0.00150 -0.00029 0.00099 3.01558 D11 3.12136 0.00012 0.00227 -0.00668 -0.00439 3.11697 D12 -0.13772 -0.00016 0.00259 -0.00386 -0.00145 -0.13917 D13 0.04151 -0.00001 -0.00088 0.00262 0.00188 0.04339 D14 3.03376 0.00049 0.00105 0.00457 0.00567 3.03942 D15 -2.97869 0.00001 -0.00163 -0.00109 -0.00241 -2.98110 D16 0.01356 0.00051 0.00029 0.00086 0.00138 0.01493 D17 2.75272 0.00038 -0.00583 0.01761 0.01185 2.76457 D18 -0.02880 0.00118 0.01267 0.03330 0.04609 0.01729 D19 -0.51177 0.00006 -0.00535 0.02087 0.01540 -0.49636 D20 2.98990 0.00086 0.01315 0.03656 0.04965 3.03955 D21 -0.05337 0.00001 0.00025 0.00021 0.00030 -0.05307 D22 3.10956 0.00007 0.00083 -0.00253 -0.00181 3.10774 D23 -3.04957 -0.00036 -0.00089 -0.00159 -0.00241 -3.05198 D24 0.11336 -0.00031 -0.00031 -0.00432 -0.00452 0.10884 D25 -1.01530 -0.00073 -0.00061 -0.01632 -0.01606 -1.03136 D26 0.59585 0.00140 -0.00266 -0.01040 -0.01305 0.58281 D27 -2.82501 -0.00117 -0.00902 -0.00213 -0.01066 -2.83568 D28 1.97614 -0.00051 0.00089 -0.01441 -0.01280 1.96334 D29 -2.69590 0.00162 -0.00115 -0.00849 -0.00978 -2.70568 D30 0.16642 -0.00095 -0.00752 -0.00023 -0.00740 0.15903 D31 0.03089 -0.00004 0.00012 -0.00262 -0.00244 0.02845 D32 -3.11339 -0.00001 0.00088 -0.00396 -0.00302 -3.11642 D33 -3.13291 -0.00006 -0.00050 0.00040 -0.00009 -3.13301 D34 0.00599 -0.00004 0.00027 -0.00094 -0.00068 0.00531 D35 0.60287 0.00320 0.00386 0.10301 0.10686 0.70974 D36 2.75141 0.00205 0.00798 0.09154 0.09948 2.85089 D37 -1.85085 0.00220 0.02569 -0.04121 -0.01665 -1.86750 D38 -2.47330 0.00242 0.02568 -0.02448 0.00232 -2.47098 Item Value Threshold Converged? Maximum Force 0.009487 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.128008 0.001800 NO RMS Displacement 0.023176 0.001200 NO Predicted change in Energy=-1.024188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.131989 -1.164310 -0.520667 2 6 0 -1.838465 -1.570861 -0.597551 3 6 0 -0.742112 -0.613642 -0.621541 4 6 0 -1.069903 0.785459 -0.575653 5 6 0 -2.463411 1.167347 -0.453134 6 6 0 -3.456241 0.239661 -0.443145 7 1 0 -3.952887 -1.878854 -0.514291 8 1 0 -1.580686 -2.628478 -0.656528 9 6 0 0.560577 -1.060442 -0.549548 10 6 0 -0.084204 1.756223 -0.473817 11 1 0 -2.690903 2.233140 -0.387170 12 1 0 -4.502704 0.522258 -0.374753 13 16 0 1.027702 -0.143627 1.618687 14 8 0 0.741021 1.220991 1.177997 15 8 0 0.494118 -1.035462 2.575660 16 1 0 0.900064 1.668726 -0.916371 17 1 0 -0.331269 2.764900 -0.159511 18 1 0 1.401220 -0.478194 -0.892110 19 1 0 0.786092 -2.113688 -0.491184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358087 0.000000 3 C 2.454571 1.455621 0.000000 4 C 2.838453 2.478590 1.437719 0.000000 5 C 2.426557 2.812329 2.482570 1.450074 0.000000 6 C 1.443011 2.432906 2.850692 2.451542 1.358827 7 H 1.088342 2.138358 3.452730 3.926057 3.391404 8 H 2.137472 1.090175 2.182658 3.452884 3.902417 9 C 3.694139 2.453208 1.379062 2.463026 3.757238 10 C 4.221456 3.763273 2.463924 1.387211 2.451087 11 H 3.428562 3.904015 3.457872 2.181501 1.091796 12 H 2.178225 3.395432 3.936144 3.448733 2.140327 13 S 4.787657 3.894049 2.893402 3.174630 4.266025 14 O 4.855442 4.195325 2.967136 2.558206 3.596088 15 O 4.769958 3.974527 3.453736 3.961400 4.772100 16 H 4.943695 4.253952 2.827167 2.185640 3.432045 17 H 4.838714 4.611111 3.434649 2.153356 2.680377 18 H 4.599859 3.431653 2.164585 2.793459 4.223254 19 H 4.031569 2.682214 2.145353 3.443386 4.617999 6 7 8 9 10 6 C 0.000000 7 H 2.177114 0.000000 8 H 3.433578 2.491888 0.000000 9 C 4.223317 4.587199 2.656161 0.000000 10 C 3.697503 5.308684 4.636642 2.890515 0.000000 11 H 2.136079 4.303168 4.994043 4.631000 2.651383 12 H 1.086105 2.467207 4.306359 5.307759 4.588641 13 S 4.950132 5.689190 4.260843 2.400000 3.037159 14 O 4.605227 5.874151 4.855329 2.867387 1.922488 15 O 5.132685 5.480417 4.158072 3.126015 4.174598 16 H 4.609074 6.024793 4.968663 2.774558 1.082725 17 H 4.027745 5.899698 5.558471 3.947248 1.085016 18 H 4.930701 5.547167 3.683882 1.078445 2.715524 19 H 4.851592 4.744851 2.427754 1.078699 3.966602 11 12 13 14 15 11 H 0.000000 12 H 2.491966 0.000000 13 S 4.847732 5.916300 0.000000 14 O 3.905418 5.513249 1.462387 0.000000 15 O 5.441183 6.008300 1.412756 2.665708 0.000000 16 H 3.673372 5.549563 3.118884 2.147589 4.435280 17 H 2.429500 4.740954 3.669921 2.307031 4.754490 18 H 4.934751 6.010398 2.560381 2.758339 3.627508 19 H 5.567336 5.910426 2.896735 3.729381 3.263948 16 17 18 19 16 H 0.000000 17 H 1.814006 0.000000 18 H 2.204770 3.749117 0.000000 19 H 3.807943 5.015888 1.792754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594434 -1.133213 -0.299208 2 6 0 1.519512 -1.422847 0.478644 3 6 0 0.551578 -0.400032 0.847136 4 6 0 0.774564 0.938780 0.372905 5 6 0 1.914550 1.188505 -0.487782 6 6 0 2.798589 0.204793 -0.799549 7 1 0 3.324838 -1.894778 -0.565700 8 1 0 1.354258 -2.429678 0.862657 9 6 0 -0.603683 -0.755913 1.510862 10 6 0 -0.159695 1.943557 0.577689 11 1 0 2.049801 2.204275 -0.864526 12 1 0 3.666445 0.392583 -1.424998 13 16 0 -2.105922 -0.223235 -0.283443 14 8 0 -1.677467 1.174569 -0.317289 15 8 0 -2.089596 -1.312941 -1.182417 16 1 0 -0.794237 2.011474 1.452353 17 1 0 -0.128440 2.856094 -0.008451 18 1 0 -1.181554 -0.060536 2.098704 19 1 0 -0.798952 -1.782472 1.778518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6906462 0.7801169 0.6689933 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 340.3245356510 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006558 -0.001235 0.001570 Ang= -0.79 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) = -0.435725840526E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355595 0.000073758 -0.000241848 2 6 -0.003027041 -0.001425471 0.000080808 3 6 0.002032532 -0.005677400 -0.000973736 4 6 -0.002499334 0.005903727 0.000566821 5 6 -0.003062542 0.000228508 0.000296497 6 6 0.000724597 0.000448077 0.000056205 7 1 -0.000466754 -0.000426913 0.000032644 8 1 -0.000118508 0.000555584 0.000359160 9 6 0.004815792 0.003187431 0.008821543 10 6 0.003767138 -0.001717865 0.008925552 11 1 0.000304042 -0.000755766 0.000015394 12 1 -0.000457040 0.000120336 0.000053781 13 16 0.001556736 0.000512839 -0.017202389 14 8 -0.002467751 0.002347769 -0.002545615 15 8 -0.004435392 -0.002638487 0.003256566 16 1 0.001112312 -0.001912574 -0.000171907 17 1 -0.000131273 0.001375638 -0.001251659 18 1 0.000604841 0.000645573 -0.000833812 19 1 0.000392051 -0.000844765 0.000755995 ------------------------------------------------------------------- Cartesian Forces: Max 0.017202389 RMS 0.003446471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011410330 RMS 0.002266196 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.13D-03 DEPred=-1.02D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.4000D+00 5.7148D-01 Trust test= 1.11D+00 RLast= 1.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01068 0.01353 0.01602 0.01800 0.02020 Eigenvalues --- 0.02055 0.02074 0.02131 0.02133 0.02163 Eigenvalues --- 0.02211 0.02455 0.03606 0.04070 0.05075 Eigenvalues --- 0.08033 0.10591 0.13996 0.15966 0.15998 Eigenvalues --- 0.16000 0.16036 0.16121 0.16219 0.17449 Eigenvalues --- 0.19856 0.21997 0.22625 0.24460 0.25596 Eigenvalues --- 0.30596 0.33260 0.34834 0.34876 0.34911 Eigenvalues --- 0.35038 0.35688 0.37219 0.37248 0.37902 Eigenvalues --- 0.40534 0.41813 0.43641 0.44249 0.46033 Eigenvalues --- 0.47895 0.53168 0.87693 1.018031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08821397D-03 EMin= 1.06755953D-02 Quartic linear search produced a step of 0.14626. Iteration 1 RMS(Cart)= 0.02756154 RMS(Int)= 0.00076529 Iteration 2 RMS(Cart)= 0.00089796 RMS(Int)= 0.00009031 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00009031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009031 Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56641 -0.00044 -0.00104 -0.00001 -0.00103 2.56538 R2 2.72690 0.00067 0.00031 0.00025 0.00058 2.72747 R3 2.05667 0.00063 -0.00010 0.00117 0.00108 2.05775 R4 2.75073 0.00238 0.00174 0.00466 0.00639 2.75712 R5 2.06013 -0.00059 -0.00014 -0.00151 -0.00165 2.05848 R6 2.71690 0.00821 0.00088 0.01048 0.01128 2.72818 R7 2.60605 0.00376 -0.00244 0.00418 0.00175 2.60780 R8 2.74024 0.00194 0.00171 0.00505 0.00675 2.74700 R9 2.62145 0.00288 -0.00231 0.00672 0.00434 2.62579 R10 2.56781 -0.00043 -0.00098 0.00033 -0.00064 2.56717 R11 2.06320 -0.00080 -0.00019 -0.00206 -0.00226 2.06094 R12 2.05244 0.00048 -0.00009 0.00107 0.00099 2.05343 R13 4.53534 -0.01141 0.00000 0.00000 0.00000 4.53534 R14 2.03796 0.00108 -0.00005 0.00128 0.00123 2.03920 R15 2.03845 0.00095 -0.00006 0.00009 0.00004 2.03848 R16 3.63297 -0.00753 0.00000 0.00000 0.00000 3.63297 R17 2.04605 0.00148 0.00008 0.00122 0.00134 2.04739 R18 2.05038 0.00095 0.00044 0.00237 0.00281 2.05320 R19 2.76351 -0.00331 -0.00062 0.00983 0.00922 2.77273 R20 2.66972 0.00555 0.00083 0.01090 0.01173 2.68145 R21 4.05836 -0.00048 0.00087 -0.00676 -0.00592 4.05244 A1 2.10403 0.00114 0.00061 0.00276 0.00337 2.10740 A2 2.12022 -0.00058 -0.00074 -0.00340 -0.00414 2.11608 A3 2.05893 -0.00055 0.00013 0.00064 0.00076 2.05969 A4 2.11935 0.00045 -0.00037 -0.00108 -0.00148 2.11787 A5 2.11612 -0.00023 -0.00085 -0.00226 -0.00309 2.11302 A6 2.04764 -0.00023 0.00122 0.00335 0.00458 2.05222 A7 2.05747 -0.00188 -0.00026 -0.00172 -0.00199 2.05548 A8 2.09158 0.00122 0.00146 0.00496 0.00649 2.09807 A9 2.12820 0.00070 -0.00114 -0.00421 -0.00546 2.12275 A10 2.06926 -0.00052 -0.00005 0.00031 0.00028 2.06955 A11 2.11921 -0.00110 -0.00080 -0.00613 -0.00712 2.11210 A12 2.08558 0.00164 0.00091 0.00552 0.00659 2.09216 A13 2.12113 0.00009 -0.00043 -0.00194 -0.00242 2.11872 A14 2.05153 -0.00019 0.00118 0.00290 0.00409 2.05562 A15 2.11036 0.00010 -0.00074 -0.00085 -0.00158 2.10878 A16 2.09401 0.00074 0.00050 0.00205 0.00255 2.09656 A17 2.06353 -0.00037 0.00018 0.00087 0.00104 2.06458 A18 2.12564 -0.00037 -0.00068 -0.00293 -0.00362 2.12202 A19 2.14698 -0.00058 -0.00142 -0.00019 -0.00185 2.14513 A20 2.11373 0.00055 -0.00044 0.00424 0.00357 2.11730 A21 1.96208 0.00009 0.00033 0.01022 0.01031 1.97239 A22 1.74493 -0.00229 -0.00058 -0.00586 -0.00679 1.73814 A23 2.16445 -0.00138 0.00135 -0.00582 -0.00445 2.15999 A24 2.10601 0.00142 -0.00087 0.00238 0.00155 2.10756 A25 1.67867 0.00021 -0.00010 0.01236 0.01251 1.69118 A26 1.98289 -0.00024 -0.00038 0.00294 0.00252 1.98541 A27 2.37338 -0.00544 -0.01090 -0.05733 -0.06823 2.30515 A28 2.21788 -0.00468 0.00183 -0.02012 -0.01862 2.19927 A29 2.06452 -0.00371 -0.00503 -0.03315 -0.03826 2.02626 D1 -0.01371 0.00003 -0.00003 -0.00346 -0.00352 -0.01723 D2 3.14156 0.00021 0.00032 -0.00448 -0.00420 3.13736 D3 3.12906 -0.00008 0.00030 0.00013 0.00042 3.12948 D4 0.00114 0.00010 0.00065 -0.00089 -0.00026 0.00088 D5 0.00546 -0.00020 0.00036 -0.00165 -0.00129 0.00417 D6 -3.13297 -0.00005 0.00044 0.00275 0.00321 -3.12977 D7 -3.13727 -0.00009 0.00004 -0.00512 -0.00511 3.14081 D8 0.00749 0.00006 0.00012 -0.00072 -0.00061 0.00687 D9 -0.01146 0.00041 -0.00029 0.01060 0.01030 -0.00116 D10 3.01558 0.00084 0.00014 0.00096 0.00101 3.01659 D11 3.11697 0.00025 -0.00064 0.01154 0.01090 3.12788 D12 -0.13917 0.00067 -0.00021 0.00190 0.00161 -0.13756 D13 0.04339 -0.00068 0.00027 -0.01252 -0.01220 0.03118 D14 3.03942 -0.00048 0.00083 -0.01444 -0.01358 3.02584 D15 -2.98110 -0.00115 -0.00035 -0.00330 -0.00361 -2.98471 D16 0.01493 -0.00095 0.00020 -0.00522 -0.00499 0.00994 D17 2.76457 -0.00053 0.00173 -0.00111 0.00068 2.76525 D18 0.01729 -0.00073 0.00674 -0.04812 -0.04138 -0.02410 D19 -0.49636 -0.00025 0.00225 -0.01095 -0.00870 -0.50506 D20 3.03955 -0.00046 0.00726 -0.05796 -0.05077 2.98878 D21 -0.05307 0.00050 0.00004 0.00797 0.00797 -0.04510 D22 3.10774 0.00016 -0.00027 0.00144 0.00114 3.10888 D23 -3.05198 0.00053 -0.00035 0.01084 0.01050 -3.04148 D24 0.10884 0.00019 -0.00066 0.00431 0.00366 0.11250 D25 -1.03136 -0.00218 -0.00235 -0.02161 -0.02374 -1.05510 D26 0.58281 -0.00044 -0.00191 -0.03170 -0.03358 0.54923 D27 -2.83568 -0.00139 -0.00156 -0.03347 -0.03490 -2.87057 D28 1.96334 -0.00215 -0.00187 -0.02398 -0.02567 1.93767 D29 -2.70568 -0.00041 -0.00143 -0.03407 -0.03551 -2.74118 D30 0.15903 -0.00137 -0.00108 -0.03584 -0.03683 0.12220 D31 0.02845 -0.00003 -0.00036 -0.00066 -0.00100 0.02745 D32 -3.11642 -0.00019 -0.00044 -0.00521 -0.00563 -3.12205 D33 -3.13301 0.00031 -0.00001 0.00613 0.00611 -3.12690 D34 0.00531 0.00016 -0.00010 0.00158 0.00147 0.00678 D35 0.70974 -0.00190 0.01563 0.02864 0.04427 0.75400 D36 2.85089 -0.00092 0.01455 0.03315 0.04769 2.89859 D37 -1.86750 0.00112 -0.00243 0.01628 0.01371 -1.85379 D38 -2.47098 0.00171 0.00034 0.03008 0.03056 -2.44042 Item Value Threshold Converged? Maximum Force 0.008328 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.177539 0.001800 NO RMS Displacement 0.027679 0.001200 NO Predicted change in Energy=-5.773874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124657 -1.166305 -0.509054 2 6 0 -1.832912 -1.574751 -0.595530 3 6 0 -0.734491 -0.615238 -0.634228 4 6 0 -1.065619 0.788874 -0.578910 5 6 0 -2.462556 1.169223 -0.448554 6 6 0 -3.451002 0.237472 -0.431125 7 1 0 -3.943813 -1.883526 -0.491538 8 1 0 -1.580444 -2.632957 -0.650659 9 6 0 0.572690 -1.053356 -0.573402 10 6 0 -0.072564 1.755036 -0.473537 11 1 0 -2.695312 2.232264 -0.376567 12 1 0 -4.497441 0.519321 -0.351843 13 16 0 1.019812 -0.154360 1.606481 14 8 0 0.717471 1.221466 1.195926 15 8 0 0.400169 -1.026402 2.538706 16 1 0 0.919273 1.647537 -0.896068 17 1 0 -0.316530 2.773139 -0.182953 18 1 0 1.405245 -0.464999 -0.927153 19 1 0 0.808704 -2.101293 -0.474622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357539 0.000000 3 C 2.456061 1.459003 0.000000 4 C 2.840289 2.485104 1.443689 0.000000 5 C 2.428318 2.819122 2.490981 1.453648 0.000000 6 C 1.443317 2.435035 2.854434 2.452740 1.358487 7 H 1.088912 2.135898 3.453789 3.928531 3.393412 8 H 2.134412 1.089302 2.187943 3.461087 3.908394 9 C 3.699632 2.461557 1.379989 2.465340 3.764062 10 C 4.225017 3.768447 2.466206 1.389508 2.460867 11 H 3.428142 3.909609 3.466912 2.186370 1.090602 12 H 2.179584 3.397681 3.940401 3.449872 2.138336 13 S 4.761948 3.873551 2.882840 3.164593 4.254637 14 O 4.834289 4.187194 2.971724 2.552761 3.580449 15 O 4.661847 3.887258 3.394704 3.894007 4.683982 16 H 4.941746 4.248292 2.814898 2.185792 3.444680 17 H 4.848828 4.623179 3.443754 2.157597 2.692307 18 H 4.602896 3.439067 2.164913 2.792605 4.226065 19 H 4.043108 2.696293 2.148321 3.446307 4.625808 6 7 8 9 10 6 C 0.000000 7 H 2.178336 0.000000 8 H 3.433154 2.484447 0.000000 9 C 4.228070 4.592895 2.671535 0.000000 10 C 3.703869 5.312818 4.643227 2.883295 0.000000 11 H 2.133832 4.302523 4.998843 4.638306 2.667576 12 H 1.086628 2.469756 4.305232 5.313063 4.595796 13 S 4.928848 5.659441 4.242577 2.400000 3.027467 14 O 4.581670 5.849451 4.852511 2.885532 1.922487 15 O 5.024817 5.365372 4.083613 3.117002 4.127164 16 H 4.615599 6.023426 4.963008 2.742090 1.083433 17 H 4.039320 5.910748 5.571544 3.947813 1.086505 18 H 4.931799 5.551072 3.700112 1.079097 2.705225 19 H 4.859713 4.757533 2.453912 1.078718 3.955744 11 12 13 14 15 11 H 0.000000 12 H 2.486453 0.000000 13 S 4.840517 5.893128 0.000000 14 O 3.891212 5.484879 1.467264 0.000000 15 O 5.357212 5.893311 1.418963 2.637546 0.000000 16 H 3.698244 5.559662 3.085400 2.144458 4.383730 17 H 2.447169 4.752708 3.682138 2.319085 4.728382 18 H 4.938921 6.011786 2.581542 2.797260 3.652058 19 H 5.573819 5.919279 2.857640 3.720186 3.225281 16 17 18 19 16 H 0.000000 17 H 1.817339 0.000000 18 H 2.167936 3.742177 0.000000 19 H 3.774066 5.011119 1.799473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581955 -1.120745 -0.291745 2 6 0 1.511294 -1.416508 0.488717 3 6 0 0.540758 -0.394133 0.864880 4 6 0 0.756168 0.948604 0.380220 5 6 0 1.898048 1.201406 -0.483084 6 6 0 2.782162 0.217737 -0.793288 7 1 0 3.311336 -1.882681 -0.562279 8 1 0 1.352974 -2.425732 0.866844 9 6 0 -0.614333 -0.745607 1.533162 10 6 0 -0.193082 1.943215 0.581229 11 1 0 2.030787 2.213544 -0.866974 12 1 0 3.646611 0.407557 -1.423729 13 16 0 -2.098599 -0.244097 -0.284926 14 8 0 -1.679806 1.160478 -0.353079 15 8 0 -1.984862 -1.316080 -1.207626 16 1 0 -0.848012 1.985030 1.443288 17 1 0 -0.155856 2.869460 0.014503 18 1 0 -1.186917 -0.045802 2.122120 19 1 0 -0.833820 -1.774830 1.770140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6778528 0.7902761 0.6790800 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 340.7163365531 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001039 0.003806 -0.004186 Ang= 0.66 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) = -0.503881118476E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795811 0.000253006 -0.000026281 2 6 -0.000300761 0.001045833 -0.000185589 3 6 -0.000333448 -0.003238254 0.000002735 4 6 -0.001784311 0.004449837 -0.000195164 5 6 0.000486018 -0.001400465 0.000019318 6 6 0.000584274 0.000321858 0.000111988 7 1 -0.000582627 -0.000113101 -0.000012984 8 1 0.000602873 0.000462027 0.000248201 9 6 0.003436927 0.003741028 0.011969027 10 6 0.000100666 -0.003341124 0.008197190 11 1 0.000811491 -0.000253748 -0.000170055 12 1 -0.000396180 -0.000198951 -0.000057062 13 16 -0.001670142 0.000267072 -0.014512714 14 8 -0.000542946 0.002278281 -0.003690766 15 8 -0.002491732 -0.002246732 0.001607342 16 1 0.000629357 -0.001255003 -0.000497482 17 1 0.000225984 0.000096196 -0.000704850 18 1 0.000279847 0.000044059 -0.000709960 19 1 0.000148899 -0.000911818 -0.001392893 ------------------------------------------------------------------- Cartesian Forces: Max 0.014512714 RMS 0.003078357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011317877 RMS 0.001840134 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.82D-04 DEPred=-5.77D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.4000D+00 4.6909D-01 Trust test= 1.18D+00 RLast= 1.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.01443 0.01603 0.01905 0.01990 Eigenvalues --- 0.02058 0.02081 0.02125 0.02132 0.02158 Eigenvalues --- 0.02169 0.02254 0.03749 0.04458 0.05110 Eigenvalues --- 0.06123 0.10709 0.14042 0.15917 0.15998 Eigenvalues --- 0.16000 0.16017 0.16141 0.16396 0.18055 Eigenvalues --- 0.19805 0.21982 0.22328 0.24439 0.25957 Eigenvalues --- 0.29545 0.33754 0.34824 0.34877 0.34927 Eigenvalues --- 0.35047 0.35719 0.37238 0.37286 0.37813 Eigenvalues --- 0.40269 0.41181 0.43900 0.46032 0.46812 Eigenvalues --- 0.47732 0.53616 0.83818 1.011531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48605523D-04 EMin= 1.20189656D-02 Quartic linear search produced a step of 0.22815. Iteration 1 RMS(Cart)= 0.03479406 RMS(Int)= 0.00082114 Iteration 2 RMS(Cart)= 0.00090622 RMS(Int)= 0.00005591 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00005590 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56538 -0.00020 -0.00024 -0.00222 -0.00246 2.56292 R2 2.72747 -0.00029 0.00013 -0.00005 0.00009 2.72756 R3 2.05775 0.00051 0.00025 0.00125 0.00150 2.05924 R4 2.75712 -0.00122 0.00146 -0.00037 0.00108 2.75820 R5 2.05848 -0.00032 -0.00038 -0.00141 -0.00178 2.05670 R6 2.72818 0.00362 0.00257 0.00673 0.00926 2.73744 R7 2.60780 0.00208 0.00040 -0.00429 -0.00389 2.60392 R8 2.74700 -0.00181 0.00154 -0.00155 -0.00001 2.74698 R9 2.62579 -0.00109 0.00099 -0.01276 -0.01181 2.61398 R10 2.56717 -0.00048 -0.00015 -0.00262 -0.00276 2.56441 R11 2.06094 -0.00043 -0.00051 -0.00191 -0.00242 2.05852 R12 2.05343 0.00033 0.00023 0.00076 0.00098 2.05441 R13 4.53534 -0.01132 0.00000 0.00000 0.00000 4.53534 R14 2.03920 0.00047 0.00028 0.00076 0.00105 2.04024 R15 2.03848 0.00079 0.00001 0.00111 0.00112 2.03960 R16 3.63297 -0.00710 0.00000 0.00000 0.00000 3.63298 R17 2.04739 0.00117 0.00031 0.00254 0.00280 2.05019 R18 2.05320 -0.00015 0.00064 -0.00005 0.00060 2.05379 R19 2.77273 -0.00328 0.00210 -0.00017 0.00194 2.77467 R20 2.68145 0.00352 0.00268 0.00775 0.01042 2.69188 R21 4.05244 -0.00078 -0.00135 0.00069 -0.00064 4.05180 A1 2.10740 0.00014 0.00077 0.00177 0.00254 2.10994 A2 2.11608 0.00023 -0.00094 -0.00083 -0.00178 2.11430 A3 2.05969 -0.00038 0.00017 -0.00094 -0.00077 2.05892 A4 2.11787 0.00060 -0.00034 -0.00021 -0.00056 2.11731 A5 2.11302 0.00040 -0.00071 0.00155 0.00085 2.11387 A6 2.05222 -0.00100 0.00105 -0.00128 -0.00023 2.05199 A7 2.05548 -0.00106 -0.00045 -0.00234 -0.00278 2.05269 A8 2.09807 -0.00065 0.00148 0.00397 0.00549 2.10356 A9 2.12275 0.00177 -0.00125 -0.00124 -0.00255 2.12020 A10 2.06955 -0.00005 0.00006 0.00117 0.00122 2.07077 A11 2.11210 -0.00024 -0.00162 -0.00644 -0.00822 2.10387 A12 2.09216 0.00032 0.00150 0.00717 0.00874 2.10091 A13 2.11872 0.00048 -0.00055 -0.00086 -0.00143 2.11729 A14 2.05562 -0.00101 0.00093 -0.00171 -0.00077 2.05485 A15 2.10878 0.00053 -0.00036 0.00255 0.00220 2.11098 A16 2.09656 -0.00009 0.00058 0.00064 0.00122 2.09778 A17 2.06458 -0.00026 0.00024 -0.00038 -0.00015 2.06443 A18 2.12202 0.00035 -0.00083 -0.00024 -0.00106 2.12096 A19 2.14513 -0.00019 -0.00042 -0.00367 -0.00417 2.14096 A20 2.11730 -0.00020 0.00081 -0.00360 -0.00287 2.11443 A21 1.97239 -0.00011 0.00235 0.00035 0.00262 1.97501 A22 1.73814 -0.00143 -0.00155 0.00464 0.00286 1.74101 A23 2.15999 -0.00113 -0.00102 -0.01249 -0.01352 2.14647 A24 2.10756 0.00130 0.00035 0.00483 0.00513 2.11269 A25 1.69118 -0.00024 0.00285 0.00978 0.01274 1.70392 A26 1.98541 -0.00042 0.00057 0.00377 0.00429 1.98970 A27 2.30515 -0.00115 -0.01557 -0.03152 -0.04709 2.25806 A28 2.19927 -0.00460 -0.00425 -0.02529 -0.02969 2.16957 A29 2.02626 -0.00348 -0.00873 -0.01576 -0.02465 2.00161 D1 -0.01723 0.00014 -0.00080 0.00099 0.00018 -0.01704 D2 3.13736 0.00015 -0.00096 -0.00476 -0.00575 3.13160 D3 3.12948 -0.00001 0.00010 0.00129 0.00139 3.13087 D4 0.00088 0.00001 -0.00006 -0.00447 -0.00454 -0.00366 D5 0.00417 -0.00008 -0.00029 0.00042 0.00014 0.00431 D6 -3.12977 -0.00014 0.00073 -0.00221 -0.00147 -3.13124 D7 3.14081 0.00007 -0.00117 0.00013 -0.00103 3.13978 D8 0.00687 0.00000 -0.00014 -0.00250 -0.00265 0.00422 D9 -0.00116 0.00000 0.00235 0.00070 0.00303 0.00186 D10 3.01659 0.00066 0.00023 0.00412 0.00428 3.02087 D11 3.12788 -0.00001 0.00249 0.00628 0.00877 3.13664 D12 -0.13756 0.00066 0.00037 0.00970 0.01002 -0.12754 D13 0.03118 -0.00017 -0.00278 -0.00361 -0.00637 0.02481 D14 3.02584 0.00004 -0.00310 0.01176 0.00861 3.03445 D15 -2.98471 -0.00066 -0.00082 -0.00747 -0.00824 -2.99295 D16 0.00994 -0.00045 -0.00114 0.00790 0.00674 0.01669 D17 2.76525 -0.00074 0.00016 0.03463 0.03481 2.80006 D18 -0.02410 0.00103 -0.00944 0.05896 0.04952 0.02543 D19 -0.50506 -0.00026 -0.00198 0.03812 0.03613 -0.46893 D20 2.98878 0.00151 -0.01158 0.06245 0.05084 3.03962 D21 -0.04510 0.00021 0.00182 0.00514 0.00694 -0.03816 D22 3.10888 0.00016 0.00026 0.00663 0.00689 3.11577 D23 -3.04148 0.00005 0.00240 -0.00889 -0.00655 -3.04803 D24 0.11250 0.00000 0.00084 -0.00740 -0.00660 0.10590 D25 -1.05510 -0.00168 -0.00542 -0.01937 -0.02463 -1.07973 D26 0.54923 0.00035 -0.00766 -0.01892 -0.02657 0.52266 D27 -2.87057 -0.00087 -0.00796 -0.03578 -0.04367 -2.91424 D28 1.93767 -0.00150 -0.00586 -0.00432 -0.01005 1.92762 D29 -2.74118 0.00053 -0.00810 -0.00387 -0.01199 -2.75317 D30 0.12220 -0.00069 -0.00840 -0.02072 -0.02908 0.09311 D31 0.02745 -0.00008 -0.00023 -0.00352 -0.00375 0.02371 D32 -3.12205 -0.00002 -0.00129 -0.00080 -0.00208 -3.12413 D33 -3.12690 -0.00004 0.00139 -0.00509 -0.00372 -3.13062 D34 0.00678 0.00002 0.00034 -0.00237 -0.00205 0.00474 D35 0.75400 -0.00213 0.01010 -0.02502 -0.01495 0.73905 D36 2.89859 -0.00121 0.01088 -0.01607 -0.00516 2.89343 D37 -1.85379 0.00092 0.00313 0.03190 0.03515 -1.81864 D38 -2.44042 0.00128 0.00697 0.03493 0.04178 -2.39864 Item Value Threshold Converged? Maximum Force 0.004237 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.229649 0.001800 NO RMS Displacement 0.035102 0.001200 NO Predicted change in Energy=-3.574242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113384 -1.169457 -0.498084 2 6 0 -1.823772 -1.578315 -0.593603 3 6 0 -0.724799 -0.618652 -0.634406 4 6 0 -1.059868 0.789032 -0.566800 5 6 0 -2.456927 1.167119 -0.431344 6 6 0 -3.441553 0.233485 -0.412302 7 1 0 -3.932345 -1.888031 -0.477805 8 1 0 -1.571602 -2.635596 -0.649201 9 6 0 0.583079 -1.049981 -0.588483 10 6 0 -0.064374 1.744875 -0.473216 11 1 0 -2.689917 2.228640 -0.357121 12 1 0 -4.488619 0.513327 -0.327274 13 16 0 0.986947 -0.157680 1.602564 14 8 0 0.724390 1.230554 1.202876 15 8 0 0.278643 -0.982490 2.522964 16 1 0 0.924998 1.610756 -0.897708 17 1 0 -0.297988 2.773894 -0.212980 18 1 0 1.410128 -0.438931 -0.917504 19 1 0 0.822982 -2.101402 -0.545204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356240 0.000000 3 C 2.455057 1.459575 0.000000 4 C 2.838543 2.487689 1.448591 0.000000 5 C 2.427957 2.822165 2.496093 1.453641 0.000000 6 C 1.443364 2.435714 2.855910 2.450495 1.357027 7 H 1.089705 2.134341 3.453143 3.927557 3.393074 8 H 2.132953 1.088359 2.187546 3.463631 3.910486 9 C 3.699498 2.464163 1.377933 2.466113 3.765882 10 C 4.217868 3.762122 2.459350 1.383258 2.461680 11 H 3.427281 3.911398 3.470684 2.184833 1.089321 12 H 2.179957 3.398133 3.942341 3.448147 2.136831 13 S 4.716898 3.839466 2.854226 3.129194 4.213329 14 O 4.835475 4.196452 2.982502 2.551524 3.577077 15 O 4.546156 3.806330 3.332906 3.804805 4.564219 16 H 4.919127 4.221184 2.785933 2.173574 3.442634 17 H 4.853633 4.627592 3.445161 2.155303 2.700080 18 H 4.601275 3.444011 2.161100 2.780605 4.215431 19 H 4.045456 2.698382 2.145257 3.449666 4.631845 6 7 8 9 10 6 C 0.000000 7 H 2.178531 0.000000 8 H 3.432851 2.482204 0.000000 9 C 4.228001 4.593869 2.675914 0.000000 10 C 3.700453 5.306527 4.635864 2.871185 0.000000 11 H 2.132755 4.301764 4.999673 4.638468 2.672262 12 H 1.087147 2.469538 4.304456 5.313595 4.594775 13 S 4.881016 5.614400 4.213869 2.400000 3.005637 14 O 4.577994 5.851106 4.863012 2.903408 1.922488 15 O 4.892264 5.249480 4.027257 3.127034 4.066113 16 H 4.604266 6.000967 4.932168 2.700380 1.084913 17 H 4.046654 5.917113 5.574493 3.941992 1.086821 18 H 4.924041 5.552949 3.713225 1.079651 2.672181 19 H 4.863704 4.760588 2.455649 1.079311 3.947965 11 12 13 14 15 11 H 0.000000 12 H 2.485663 0.000000 13 S 4.801481 5.844344 0.000000 14 O 3.884232 5.480076 1.468292 0.000000 15 O 5.236277 5.752227 1.424479 2.615126 0.000000 16 H 3.706969 5.553107 3.063097 2.144120 4.340933 17 H 2.457520 4.762837 3.679862 2.330623 4.682767 18 H 4.923447 6.004197 2.570784 2.784498 3.662312 19 H 5.578987 5.924306 2.901353 3.763965 3.310879 16 17 18 19 16 H 0.000000 17 H 1.821383 0.000000 18 H 2.106410 3.706246 0.000000 19 H 3.730253 5.013527 1.801987 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574751 -1.089779 -0.281557 2 6 0 1.513256 -1.398480 0.504138 3 6 0 0.527836 -0.389057 0.878802 4 6 0 0.722045 0.956722 0.379224 5 6 0 1.859536 1.221394 -0.486301 6 6 0 2.754355 0.248177 -0.792357 7 1 0 3.314154 -1.843373 -0.551441 8 1 0 1.369281 -2.408291 0.883715 9 6 0 -0.617033 -0.746510 1.557182 10 6 0 -0.237825 1.930168 0.590074 11 1 0 1.977538 2.232778 -0.873339 12 1 0 3.615028 0.446331 -1.426285 13 16 0 -2.072223 -0.280700 -0.293613 14 8 0 -1.714277 1.141933 -0.355830 15 8 0 -1.860236 -1.308876 -1.256451 16 1 0 -0.890590 1.938095 1.456603 17 1 0 -0.207795 2.873158 0.050586 18 1 0 -1.209029 -0.037061 2.115633 19 1 0 -0.798423 -1.770701 1.845354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6665109 0.8030882 0.6938213 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 341.4074900075 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001049 0.003700 -0.007937 Ang= -1.01 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) = -0.533152605215E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9998 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 -0.000604395 -0.000126522 0.000197369 2 6 0.001341935 0.001329111 -0.000420436 3 6 -0.003411629 -0.000720700 0.000271559 4 6 -0.004522021 -0.001527552 -0.001119200 5 6 0.001704329 -0.001245759 0.000099524 6 6 -0.000797984 -0.000063052 -0.000094387 7 1 -0.000485612 0.000110663 0.000027305 8 1 0.000705583 -0.000012083 0.000037910 9 6 0.003013764 0.003421425 0.010560157 10 6 0.002974039 0.001259671 0.006090838 11 1 0.000657762 0.000410714 0.000016406 12 1 -0.000298629 -0.000356382 -0.000038830 13 16 -0.002711524 -0.002501983 -0.009184140 14 8 -0.000291038 0.002595066 -0.005098801 15 8 -0.000371187 -0.001393135 -0.000540911 16 1 0.000941967 -0.000049963 -0.000092726 17 1 0.000691610 -0.000333157 0.000149388 18 1 0.000807925 -0.000568840 -0.001098168 19 1 0.000655103 -0.000227521 0.000237142 ------------------------------------------------------------------- Cartesian Forces: Max 0.010560157 RMS 0.002528189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010385633 RMS 0.001535704 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.93D-04 DEPred=-3.57D-04 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.4000D+00 4.3008D-01 Trust test= 8.19D-01 RLast= 1.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01323 0.01391 0.01618 0.01733 0.01919 Eigenvalues --- 0.02052 0.02068 0.02084 0.02133 0.02137 Eigenvalues --- 0.02168 0.02888 0.03739 0.04364 0.04968 Eigenvalues --- 0.06675 0.10732 0.14071 0.15735 0.15998 Eigenvalues --- 0.16000 0.16010 0.16154 0.16360 0.17080 Eigenvalues --- 0.19327 0.21978 0.22237 0.24471 0.25825 Eigenvalues --- 0.31093 0.34660 0.34849 0.34886 0.34951 Eigenvalues --- 0.35056 0.36662 0.37262 0.37303 0.39813 Eigenvalues --- 0.40426 0.41085 0.44160 0.46039 0.46832 Eigenvalues --- 0.48353 0.53467 0.80594 1.015481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.98397422D-04 EMin= 1.32341613D-02 Quartic linear search produced a step of -0.14526. Iteration 1 RMS(Cart)= 0.01575675 RMS(Int)= 0.00029799 Iteration 2 RMS(Cart)= 0.00030005 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000744 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56292 0.00099 0.00036 0.00027 0.00063 2.56355 R2 2.72756 -0.00013 -0.00001 -0.00100 -0.00101 2.72655 R3 2.05924 0.00029 -0.00022 0.00099 0.00077 2.06001 R4 2.75820 -0.00151 -0.00016 -0.00234 -0.00250 2.75570 R5 2.05670 0.00017 0.00026 -0.00032 -0.00006 2.05664 R6 2.73744 0.00081 -0.00135 0.00237 0.00103 2.73847 R7 2.60392 0.00298 0.00056 0.00260 0.00317 2.60708 R8 2.74698 -0.00149 0.00000 -0.00310 -0.00310 2.74388 R9 2.61398 0.00458 0.00172 0.00365 0.00537 2.61935 R10 2.56441 0.00101 0.00040 0.00030 0.00070 2.56511 R11 2.05852 0.00026 0.00035 -0.00044 -0.00008 2.05843 R12 2.05441 0.00019 -0.00014 0.00059 0.00045 2.05486 R13 4.53534 -0.01039 0.00000 0.00000 0.00000 4.53534 R14 2.04024 0.00063 -0.00015 0.00112 0.00097 2.04121 R15 2.03960 0.00038 -0.00016 0.00107 0.00091 2.04051 R16 3.63298 -0.00508 0.00000 0.00000 0.00000 3.63298 R17 2.05019 0.00142 -0.00041 0.00322 0.00282 2.05300 R18 2.05379 -0.00043 -0.00009 -0.00137 -0.00146 2.05233 R19 2.77467 -0.00027 -0.00028 -0.00033 -0.00061 2.77406 R20 2.69188 0.00064 -0.00151 0.00285 0.00133 2.69321 R21 4.05180 -0.00109 0.00009 -0.00945 -0.00936 4.04244 A1 2.10994 -0.00045 -0.00037 -0.00020 -0.00057 2.10937 A2 2.11430 0.00064 0.00026 0.00110 0.00136 2.11567 A3 2.05892 -0.00019 0.00011 -0.00091 -0.00079 2.05813 A4 2.11731 0.00052 0.00008 0.00080 0.00088 2.11819 A5 2.11387 0.00044 -0.00012 0.00180 0.00168 2.11555 A6 2.05199 -0.00096 0.00003 -0.00259 -0.00256 2.04944 A7 2.05269 0.00001 0.00040 -0.00066 -0.00026 2.05244 A8 2.10356 -0.00066 -0.00080 0.00224 0.00143 2.10500 A9 2.12020 0.00064 0.00037 -0.00157 -0.00119 2.11900 A10 2.07077 -0.00025 -0.00018 -0.00034 -0.00052 2.07025 A11 2.10387 0.00013 0.00119 -0.00445 -0.00324 2.10064 A12 2.10091 0.00007 -0.00127 0.00445 0.00316 2.10407 A13 2.11729 0.00065 0.00021 0.00114 0.00135 2.11864 A14 2.05485 -0.00108 0.00011 -0.00337 -0.00325 2.05159 A15 2.11098 0.00042 -0.00032 0.00223 0.00191 2.11289 A16 2.09778 -0.00049 -0.00018 -0.00073 -0.00090 2.09687 A17 2.06443 -0.00019 0.00002 -0.00073 -0.00071 2.06372 A18 2.12096 0.00068 0.00015 0.00145 0.00160 2.12256 A19 2.14096 0.00050 0.00061 0.00001 0.00062 2.14158 A20 2.11443 0.00033 0.00042 0.00069 0.00111 2.11554 A21 1.97501 -0.00093 -0.00038 -0.00180 -0.00218 1.97283 A22 1.74101 -0.00138 -0.00042 0.00466 0.00427 1.74527 A23 2.14647 0.00027 0.00196 -0.00599 -0.00402 2.14245 A24 2.11269 0.00061 -0.00075 0.00355 0.00281 2.11550 A25 1.70392 0.00004 -0.00185 0.00437 0.00249 1.70641 A26 1.98970 -0.00091 -0.00062 0.00134 0.00073 1.99042 A27 2.25806 0.00243 0.00684 0.01100 0.01784 2.27590 A28 2.16957 -0.00252 0.00431 -0.01347 -0.00914 2.16044 A29 2.00161 -0.00192 0.00358 -0.01388 -0.01028 1.99133 D1 -0.01704 -0.00001 -0.00003 -0.00096 -0.00099 -0.01803 D2 3.13160 -0.00002 0.00084 -0.00316 -0.00232 3.12929 D3 3.13087 -0.00002 -0.00020 -0.00066 -0.00086 3.13002 D4 -0.00366 -0.00003 0.00066 -0.00285 -0.00219 -0.00585 D5 0.00431 -0.00007 -0.00002 -0.00266 -0.00268 0.00163 D6 -3.13124 0.00001 0.00021 -0.00024 -0.00002 -3.13126 D7 3.13978 -0.00006 0.00015 -0.00295 -0.00280 3.13697 D8 0.00422 0.00002 0.00038 -0.00053 -0.00014 0.00408 D9 0.00186 0.00004 -0.00044 0.00431 0.00388 0.00574 D10 3.02087 0.00003 -0.00062 0.00424 0.00363 3.02449 D11 3.13664 0.00005 -0.00127 0.00645 0.00517 -3.14137 D12 -0.12754 0.00004 -0.00146 0.00637 0.00492 -0.12262 D13 0.02481 0.00003 0.00093 -0.00414 -0.00322 0.02160 D14 3.03445 -0.00036 -0.00125 -0.00676 -0.00799 3.02646 D15 -2.99295 0.00013 0.00120 -0.00434 -0.00316 -2.99611 D16 0.01669 -0.00025 -0.00098 -0.00697 -0.00794 0.00875 D17 2.80006 -0.00083 -0.00506 -0.01997 -0.02503 2.77503 D18 0.02543 -0.00029 -0.00719 -0.01590 -0.02310 0.00233 D19 -0.46893 -0.00089 -0.00525 -0.01997 -0.02522 -0.49415 D20 3.03962 -0.00035 -0.00739 -0.01590 -0.02328 3.01634 D21 -0.03816 -0.00012 -0.00101 0.00070 -0.00031 -0.03847 D22 3.11577 -0.00013 -0.00100 -0.00007 -0.00107 3.11470 D23 -3.04803 0.00026 0.00095 0.00401 0.00498 -3.04305 D24 0.10590 0.00025 0.00096 0.00325 0.00422 0.11012 D25 -1.07973 -0.00011 0.00358 -0.00398 -0.00042 -1.08015 D26 0.52266 0.00079 0.00386 -0.00925 -0.00539 0.51727 D27 -2.91424 0.00056 0.00634 -0.01363 -0.00730 -2.92154 D28 1.92762 -0.00053 0.00146 -0.00703 -0.00559 1.92204 D29 -2.75317 0.00038 0.00174 -0.01230 -0.01055 -2.76372 D30 0.09311 0.00014 0.00422 -0.01668 -0.01247 0.08064 D31 0.02371 0.00014 0.00054 0.00276 0.00330 0.02701 D32 -3.12413 0.00005 0.00030 0.00025 0.00055 -3.12358 D33 -3.13062 0.00014 0.00054 0.00351 0.00406 -3.12656 D34 0.00474 0.00005 0.00030 0.00100 0.00130 0.00603 D35 0.73905 -0.00056 0.00217 -0.00314 -0.00097 0.73808 D36 2.89343 -0.00028 0.00075 0.00316 0.00391 2.89734 D37 -1.81864 0.00123 -0.00511 0.05187 0.04676 -1.77188 D38 -2.39864 0.00100 -0.00607 0.05416 0.04810 -2.35054 Item Value Threshold Converged? Maximum Force 0.004717 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.087488 0.001800 NO RMS Displacement 0.015776 0.001200 NO Predicted change in Energy=-1.591676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111676 -1.169599 -0.491566 2 6 0 -1.820924 -1.576270 -0.585720 3 6 0 -0.724219 -0.616299 -0.632570 4 6 0 -1.061220 0.791603 -0.567543 5 6 0 -2.457373 1.166983 -0.432801 6 6 0 -3.441855 0.232696 -0.412128 7 1 0 -3.930388 -1.888958 -0.467479 8 1 0 -1.564646 -2.632867 -0.634535 9 6 0 0.586518 -1.044597 -0.589508 10 6 0 -0.062033 1.747316 -0.470027 11 1 0 -2.688733 2.228894 -0.359721 12 1 0 -4.489747 0.510622 -0.327995 13 16 0 0.978625 -0.151884 1.603507 14 8 0 0.723229 1.238974 1.209530 15 8 0 0.252299 -1.012808 2.476667 16 1 0 0.930579 1.604649 -0.887926 17 1 0 -0.292186 2.778440 -0.218411 18 1 0 1.409540 -0.441350 -0.943739 19 1 0 0.830231 -2.094400 -0.522666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356572 0.000000 3 C 2.454787 1.458253 0.000000 4 C 2.838390 2.486826 1.449133 0.000000 5 C 2.427176 2.820264 2.494759 1.452001 0.000000 6 C 1.442830 2.435140 2.855684 2.450296 1.357396 7 H 1.090113 2.135789 3.453468 3.927791 3.392602 8 H 2.134220 1.088328 2.184689 3.461924 3.908518 9 C 3.701602 2.465454 1.379610 2.467216 3.765755 10 C 4.220093 3.762088 2.459997 1.386099 2.464919 11 H 3.427247 3.909404 3.468269 2.181236 1.089277 12 H 2.179216 3.397670 3.942325 3.448352 2.138303 13 S 4.706978 3.828716 2.848754 3.124835 4.206190 14 O 4.837505 4.197766 2.988390 2.557810 3.580316 15 O 4.489022 3.740850 3.283011 3.774712 4.534182 16 H 4.918677 4.216674 2.781398 2.175075 3.446289 17 H 4.859131 4.629844 3.447091 2.158895 2.707543 18 H 4.601761 3.442691 2.163414 2.786818 4.219100 19 H 4.049056 2.702047 2.147830 3.450886 4.631741 6 7 8 9 10 6 C 0.000000 7 H 2.177875 0.000000 8 H 3.432903 2.485567 0.000000 9 C 4.229743 4.596768 2.674347 0.000000 10 C 3.704136 5.309111 4.633671 2.868740 0.000000 11 H 2.134185 4.302328 4.997581 4.636357 2.672758 12 H 1.087383 2.467858 4.304847 5.315596 4.599374 13 S 4.873533 5.604000 4.199087 2.400000 2.998244 14 O 4.581517 5.852561 4.860669 2.910313 1.922488 15 O 4.852132 5.189461 3.950375 3.084501 4.049703 16 H 4.607257 6.000922 4.924113 2.688110 1.086403 17 H 4.054473 5.923103 5.574456 3.940234 1.086048 18 H 4.926762 5.553128 3.707308 1.080163 2.679587 19 H 4.866036 4.765370 2.457213 1.079792 3.944323 11 12 13 14 15 11 H 0.000000 12 H 2.489401 0.000000 13 S 4.792899 5.837183 0.000000 14 O 3.883809 5.483576 1.467968 0.000000 15 O 5.215687 5.716115 1.425184 2.626391 0.000000 16 H 3.710539 5.557909 3.048763 2.139167 4.316437 17 H 2.462804 4.772266 3.677111 2.332390 4.683318 18 H 4.926167 6.007245 2.599604 2.816217 3.655810 19 H 5.576784 5.926736 2.883748 3.758102 3.240347 16 17 18 19 16 H 0.000000 17 H 1.822414 0.000000 18 H 2.102054 3.713358 0.000000 19 H 3.718393 5.009687 1.801520 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570326 -1.084911 -0.275614 2 6 0 1.504587 -1.394226 0.504651 3 6 0 0.519938 -0.385860 0.879037 4 6 0 0.715743 0.960938 0.381260 5 6 0 1.855838 1.225877 -0.477982 6 6 0 2.753507 0.253919 -0.781320 7 1 0 3.310743 -1.838185 -0.545252 8 1 0 1.354699 -2.404780 0.879847 9 6 0 -0.628118 -0.742403 1.555917 10 6 0 -0.252573 1.931283 0.586361 11 1 0 1.971996 2.238185 -0.863032 12 1 0 3.617559 0.452398 -1.410941 13 16 0 -2.067417 -0.281225 -0.308415 14 8 0 -1.721956 1.144126 -0.371374 15 8 0 -1.808608 -1.336008 -1.231236 16 1 0 -0.914551 1.928214 1.447783 17 1 0 -0.221676 2.878206 0.055435 18 1 0 -1.208226 -0.037225 2.132936 19 1 0 -0.822843 -1.769870 1.824885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659422 0.8095582 0.6965202 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 341.6646153004 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001578 0.002431 -0.001818 Ang= 0.39 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) = -0.550579452130E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 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 -0.000693419 -0.000291586 0.000096868 2 6 0.001245194 0.000871627 -0.000203054 3 6 -0.002266522 0.000275519 0.000161252 4 6 -0.001825519 -0.001164621 -0.000816934 5 6 0.001357944 -0.000577623 -0.000049664 6 6 -0.000783771 0.000052308 0.000079703 7 1 -0.000203046 0.000127400 0.000003986 8 1 0.000450660 -0.000181320 0.000011360 9 6 0.002771686 0.003743340 0.011130864 10 6 0.002386913 -0.000731799 0.006011301 11 1 0.000276724 0.000447896 -0.000033204 12 1 -0.000097089 -0.000221170 -0.000065868 13 16 -0.002624648 -0.004471444 -0.010528128 14 8 -0.001475921 0.002647852 -0.005339349 15 8 0.000070622 0.000045952 -0.000106236 16 1 0.000244124 0.000290414 -0.000241543 17 1 0.000488802 -0.000347603 0.000399372 18 1 0.000364640 -0.000394998 -0.000110974 19 1 0.000312626 -0.000120143 -0.000399751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011130864 RMS 0.002587605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010927052 RMS 0.001420727 Search for a local minimum. Step number 11 out of a maximum of 98 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 6 7 8 9 10 11 DE= -1.74D-04 DEPred=-1.59D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 2.4000D+00 2.7398D-01 Trust test= 1.09D+00 RLast= 9.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.01358 0.01516 0.01572 0.01799 0.02024 Eigenvalues --- 0.02046 0.02078 0.02128 0.02133 0.02167 Eigenvalues --- 0.02646 0.02710 0.03811 0.04351 0.04962 Eigenvalues --- 0.06819 0.11001 0.14080 0.14819 0.15999 Eigenvalues --- 0.16001 0.16008 0.16185 0.16358 0.16540 Eigenvalues --- 0.19047 0.21983 0.22256 0.24482 0.25748 Eigenvalues --- 0.31869 0.34836 0.34868 0.34911 0.34977 Eigenvalues --- 0.35074 0.36195 0.37227 0.37303 0.38639 Eigenvalues --- 0.40007 0.41182 0.43502 0.46038 0.46249 Eigenvalues --- 0.48261 0.53531 0.75252 1.018541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.25252092D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11160 -0.11160 Iteration 1 RMS(Cart)= 0.00852424 RMS(Int)= 0.00009732 Iteration 2 RMS(Cart)= 0.00012336 RMS(Int)= 0.00002501 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002501 Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56355 0.00090 0.00007 0.00135 0.00142 2.56497 R2 2.72655 0.00016 -0.00011 0.00051 0.00040 2.72696 R3 2.06001 0.00007 0.00009 0.00027 0.00036 2.06037 R4 2.75570 -0.00102 -0.00028 -0.00155 -0.00183 2.75387 R5 2.05664 0.00028 -0.00001 0.00072 0.00071 2.05735 R6 2.73847 -0.00012 0.00011 -0.00036 -0.00027 2.73820 R7 2.60708 0.00186 0.00035 0.00320 0.00356 2.61064 R8 2.74388 -0.00089 -0.00035 -0.00134 -0.00169 2.74220 R9 2.61935 0.00168 0.00060 0.00478 0.00536 2.62471 R10 2.56511 0.00083 0.00008 0.00135 0.00143 2.56654 R11 2.05843 0.00038 -0.00001 0.00095 0.00094 2.05938 R12 2.05486 0.00003 0.00005 0.00012 0.00017 2.05502 R13 4.53534 -0.01093 0.00000 0.00000 0.00000 4.53534 R14 2.04121 0.00009 0.00011 0.00030 0.00041 2.04162 R15 2.04051 0.00016 0.00010 0.00057 0.00067 2.04118 R16 3.63298 -0.00562 0.00000 0.00000 0.00000 3.63298 R17 2.05300 0.00068 0.00031 0.00162 0.00195 2.05496 R18 2.05233 -0.00034 -0.00016 -0.00092 -0.00108 2.05125 R19 2.77406 0.00003 -0.00007 -0.00039 -0.00045 2.77360 R20 2.69321 -0.00013 0.00015 0.00058 0.00073 2.69394 R21 4.04244 -0.00122 -0.00104 0.00017 -0.00087 4.04157 A1 2.10937 -0.00036 -0.00006 -0.00095 -0.00101 2.10836 A2 2.11567 0.00041 0.00015 0.00173 0.00189 2.11755 A3 2.05813 -0.00006 -0.00009 -0.00079 -0.00088 2.05725 A4 2.11819 0.00025 0.00010 0.00096 0.00105 2.11924 A5 2.11555 0.00028 0.00019 0.00152 0.00171 2.11725 A6 2.04944 -0.00053 -0.00029 -0.00246 -0.00275 2.04669 A7 2.05244 0.00014 -0.00003 0.00024 0.00022 2.05266 A8 2.10500 -0.00067 0.00016 -0.00079 -0.00061 2.10439 A9 2.11900 0.00051 -0.00013 0.00042 0.00026 2.11927 A10 2.07025 0.00004 -0.00006 -0.00059 -0.00064 2.06961 A11 2.10064 -0.00010 -0.00036 -0.00005 -0.00046 2.10018 A12 2.10407 0.00004 0.00035 0.00087 0.00126 2.10533 A13 2.11864 0.00029 0.00015 0.00135 0.00150 2.12014 A14 2.05159 -0.00052 -0.00036 -0.00268 -0.00304 2.04856 A15 2.11289 0.00023 0.00021 0.00130 0.00152 2.11441 A16 2.09687 -0.00037 -0.00010 -0.00105 -0.00115 2.09572 A17 2.06372 -0.00006 -0.00008 -0.00082 -0.00090 2.06282 A18 2.12256 0.00043 0.00018 0.00188 0.00205 2.12461 A19 2.14158 0.00047 0.00007 0.00166 0.00172 2.14330 A20 2.11554 0.00003 0.00012 0.00008 0.00020 2.11573 A21 1.97283 -0.00057 -0.00024 -0.00441 -0.00466 1.96817 A22 1.74527 -0.00118 0.00048 0.00843 0.00882 1.75410 A23 2.14245 -0.00005 -0.00045 -0.00326 -0.00371 2.13874 A24 2.11550 0.00062 0.00031 0.00287 0.00318 2.11868 A25 1.70641 -0.00007 0.00028 -0.00474 -0.00441 1.70200 A26 1.99042 -0.00071 0.00008 -0.00087 -0.00080 1.98963 A27 2.27590 0.00008 0.00199 -0.00195 0.00004 2.27594 A28 2.16044 -0.00178 -0.00102 -0.00722 -0.00834 2.15209 A29 1.99133 -0.00119 -0.00115 0.00555 0.00441 1.99575 D1 -0.01803 -0.00002 -0.00011 0.00005 -0.00006 -0.01809 D2 3.12929 -0.00011 -0.00026 -0.00208 -0.00235 3.12694 D3 3.13002 0.00002 -0.00010 0.00014 0.00004 3.13006 D4 -0.00585 -0.00007 -0.00024 -0.00200 -0.00225 -0.00810 D5 0.00163 0.00004 -0.00030 -0.00044 -0.00073 0.00090 D6 -3.13126 0.00000 0.00000 -0.00123 -0.00123 -3.13249 D7 3.13697 0.00001 -0.00031 -0.00051 -0.00082 3.13615 D8 0.00408 -0.00003 -0.00002 -0.00130 -0.00132 0.00276 D9 0.00574 -0.00010 0.00043 -0.00020 0.00023 0.00597 D10 3.02449 -0.00019 0.00040 -0.00127 -0.00088 3.02361 D11 -3.14137 -0.00001 0.00058 0.00186 0.00244 -3.13893 D12 -0.12262 -0.00010 0.00055 0.00080 0.00133 -0.12129 D13 0.02160 0.00020 -0.00036 0.00071 0.00036 0.02196 D14 3.02646 0.00007 -0.00089 0.00268 0.00179 3.02825 D15 -2.99611 0.00038 -0.00035 0.00187 0.00154 -2.99457 D16 0.00875 0.00025 -0.00089 0.00385 0.00297 0.01172 D17 2.77503 -0.00005 -0.00279 -0.00265 -0.00543 2.76960 D18 0.00233 0.00034 -0.00258 0.00715 0.00458 0.00691 D19 -0.49415 -0.00017 -0.00281 -0.00377 -0.00659 -0.50074 D20 3.01634 0.00021 -0.00260 0.00603 0.00342 3.01976 D21 -0.03847 -0.00019 -0.00003 -0.00115 -0.00119 -0.03966 D22 3.11470 -0.00008 -0.00012 0.00080 0.00067 3.11537 D23 -3.04305 -0.00005 0.00056 -0.00305 -0.00249 -3.04554 D24 0.11012 0.00006 0.00047 -0.00110 -0.00063 0.10949 D25 -1.08015 -0.00018 -0.00005 0.00329 0.00333 -1.07682 D26 0.51727 0.00123 -0.00060 0.00776 0.00716 0.52443 D27 -2.92154 0.00050 -0.00082 0.00236 0.00158 -2.91997 D28 1.92204 -0.00031 -0.00062 0.00519 0.00464 1.92667 D29 -2.76372 0.00110 -0.00118 0.00966 0.00846 -2.75526 D30 0.08064 0.00037 -0.00139 0.00426 0.00288 0.08353 D31 0.02701 0.00006 0.00037 0.00099 0.00137 0.02838 D32 -3.12358 0.00010 0.00006 0.00180 0.00187 -3.12171 D33 -3.12656 -0.00006 0.00045 -0.00104 -0.00059 -3.12715 D34 0.00603 -0.00002 0.00014 -0.00024 -0.00009 0.00594 D35 0.73808 -0.00088 -0.00011 -0.02907 -0.02918 0.70891 D36 2.89734 -0.00058 0.00044 -0.02512 -0.02468 2.87266 D37 -1.77188 0.00017 0.00522 0.00992 0.01505 -1.75683 D38 -2.35054 -0.00011 0.00537 0.00491 0.01037 -2.34018 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.041243 0.001800 NO RMS Displacement 0.008582 0.001200 NO Predicted change in Energy=-5.208466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112621 -1.171971 -0.493090 2 6 0 -1.820606 -1.576829 -0.588575 3 6 0 -0.724970 -0.617005 -0.633254 4 6 0 -1.062080 0.790545 -0.564400 5 6 0 -2.457568 1.164263 -0.427778 6 6 0 -3.443364 0.230200 -0.410003 7 1 0 -3.931818 -1.891110 -0.470495 8 1 0 -1.560843 -2.632929 -0.638124 9 6 0 0.587438 -1.046273 -0.590391 10 6 0 -0.060388 1.747735 -0.466686 11 1 0 -2.686632 2.227037 -0.352606 12 1 0 -4.491763 0.506641 -0.326129 13 16 0 0.971459 -0.150171 1.602673 14 8 0 0.743455 1.244292 1.205540 15 8 0 0.230474 -0.993663 2.481145 16 1 0 0.929114 1.604665 -0.894394 17 1 0 -0.286093 2.778287 -0.211198 18 1 0 1.411600 -0.445778 -0.947301 19 1 0 0.831225 -2.096791 -0.529567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357325 0.000000 3 C 2.455303 1.457285 0.000000 4 C 2.839238 2.486042 1.448993 0.000000 5 C 2.427210 2.818717 2.493398 1.451109 0.000000 6 C 1.443044 2.435280 2.856093 2.451191 1.358154 7 H 1.090301 2.137740 3.454521 3.928803 3.392719 8 H 2.136224 1.088705 2.182351 3.460400 3.907304 9 C 3.703473 2.465800 1.381493 2.468904 3.766295 10 C 4.223921 3.763768 2.461993 1.388938 2.467473 11 H 3.428477 3.908334 3.466332 2.178884 1.089775 12 H 2.178909 3.397764 3.942795 3.449652 2.140268 13 S 4.702767 3.825251 2.845202 3.117119 4.196271 14 O 4.857262 4.213310 3.000310 2.568761 3.594534 15 O 4.478187 3.737672 3.279364 3.758915 4.510437 16 H 4.919997 4.216205 2.782086 2.176360 3.446926 17 H 4.865518 4.632945 3.449457 2.162875 2.714274 18 H 4.604590 3.443126 2.166304 2.791809 4.222866 19 H 4.050994 2.702971 2.149944 3.452901 4.632601 6 7 8 9 10 6 C 0.000000 7 H 2.177660 0.000000 8 H 3.434157 2.489964 0.000000 9 C 4.231937 4.599109 2.671117 0.000000 10 C 3.708187 5.313114 4.633678 2.870795 0.000000 11 H 2.136187 4.303896 4.996818 4.635799 2.672059 12 H 1.087471 2.466493 4.306336 5.317862 4.604036 13 S 4.866848 5.600984 4.194974 2.400000 2.991488 14 O 4.600849 5.873501 4.872548 2.914858 1.922488 15 O 4.832563 5.180952 3.952954 3.092657 4.036035 16 H 4.608943 6.002399 4.921662 2.690099 1.087437 17 H 4.062097 5.929740 5.575707 3.941333 1.085474 18 H 4.931157 5.555938 3.703328 1.080381 2.685003 19 H 4.868398 4.767848 2.453817 1.080148 3.947063 11 12 13 14 15 11 H 0.000000 12 H 2.493784 0.000000 13 S 4.780780 5.830821 0.000000 14 O 3.893469 5.504329 1.467728 0.000000 15 O 5.187732 5.694841 1.425571 2.626549 0.000000 16 H 3.708706 5.560080 3.052308 2.138705 4.316673 17 H 2.467075 4.781343 3.667074 2.328145 4.662957 18 H 4.928804 6.011876 2.604510 2.817353 3.667354 19 H 5.576927 5.929034 2.890578 3.765784 3.262235 16 17 18 19 16 H 0.000000 17 H 1.822327 0.000000 18 H 2.107108 3.717338 0.000000 19 H 3.720679 5.011601 1.799217 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577596 -1.072595 -0.273270 2 6 0 1.513178 -1.386558 0.508251 3 6 0 0.522283 -0.384973 0.880585 4 6 0 0.708152 0.962034 0.379979 5 6 0 1.845238 1.232230 -0.480106 6 6 0 2.751362 0.266605 -0.781919 7 1 0 3.323735 -1.820759 -0.542124 8 1 0 1.366727 -2.397322 0.885327 9 6 0 -0.624908 -0.749562 1.558485 10 6 0 -0.268449 1.927910 0.586093 11 1 0 1.952159 2.245885 -0.865696 12 1 0 3.614850 0.469128 -1.411179 13 16 0 -2.060071 -0.293692 -0.310335 14 8 0 -1.746010 1.139259 -0.357731 15 8 0 -1.785445 -1.331310 -1.248514 16 1 0 -0.922975 1.921948 1.454470 17 1 0 -0.249044 2.874049 0.054400 18 1 0 -1.208894 -0.050220 2.139092 19 1 0 -0.810504 -1.777773 1.832450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643666 0.8095824 0.6978300 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 341.6140319059 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001162 0.000418 -0.002958 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) = -0.556235766442E-02 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 0.9998 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 -0.000158618 -0.000048024 0.000061986 2 6 0.000578028 0.000495135 -0.000024641 3 6 -0.000600839 0.000631558 0.000272008 4 6 0.000226658 -0.000158979 -0.000324742 5 6 0.000833926 -0.000298399 -0.000047444 6 6 -0.000113641 0.000033942 -0.000007358 7 1 0.000061588 0.000108027 -0.000010180 8 1 0.000079230 -0.000096856 -0.000056818 9 6 0.001492288 0.004231410 0.011065083 10 6 0.001865956 -0.002481504 0.005802603 11 1 0.000006013 0.000177019 0.000022400 12 1 0.000104642 -0.000064784 -0.000039466 13 16 -0.001743621 -0.005527120 -0.010006269 14 8 -0.002876001 0.002876271 -0.006576961 15 8 0.000120785 0.000246423 -0.000590270 16 1 -0.000141227 0.000294093 -0.000000465 17 1 0.000141616 -0.000334966 0.000375005 18 1 0.000052615 -0.000189004 0.000182762 19 1 0.000070603 0.000105756 -0.000097233 ------------------------------------------------------------------- Cartesian Forces: Max 0.011065083 RMS 0.002591500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011505104 RMS 0.001452882 Search for a local minimum. Step number 12 out of a maximum of 98 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 6 7 8 9 10 11 12 DE= -5.66D-05 DEPred=-5.21D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 2.4000D+00 1.4863D-01 Trust test= 1.09D+00 RLast= 4.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.01279 0.01375 0.01555 0.01718 0.02022 Eigenvalues --- 0.02047 0.02075 0.02127 0.02134 0.02167 Eigenvalues --- 0.02510 0.02601 0.03812 0.04250 0.05340 Eigenvalues --- 0.07032 0.10890 0.14133 0.15488 0.15999 Eigenvalues --- 0.16000 0.16010 0.16214 0.16403 0.17215 Eigenvalues --- 0.18717 0.21986 0.22331 0.24509 0.25861 Eigenvalues --- 0.30334 0.34102 0.34861 0.34906 0.34990 Eigenvalues --- 0.35056 0.36918 0.37145 0.37312 0.39096 Eigenvalues --- 0.40878 0.41591 0.43866 0.45920 0.46050 Eigenvalues --- 0.52419 0.54473 0.78026 1.017541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.83476556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07828 -0.01805 -0.06023 Iteration 1 RMS(Cart)= 0.00338916 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56497 0.00002 0.00015 0.00039 0.00054 2.56552 R2 2.72696 -0.00015 -0.00003 -0.00016 -0.00019 2.72677 R3 2.06037 -0.00012 0.00007 -0.00027 -0.00020 2.06017 R4 2.75387 -0.00067 -0.00029 -0.00149 -0.00179 2.75208 R5 2.05735 0.00012 0.00005 0.00040 0.00046 2.05781 R6 2.73820 -0.00086 0.00004 -0.00197 -0.00193 2.73626 R7 2.61064 -0.00015 0.00047 0.00063 0.00110 2.61175 R8 2.74220 -0.00076 -0.00032 -0.00168 -0.00200 2.74020 R9 2.62471 -0.00104 0.00074 -0.00197 -0.00123 2.62348 R10 2.56654 -0.00003 0.00015 0.00024 0.00039 2.56693 R11 2.05938 0.00017 0.00007 0.00059 0.00066 2.06003 R12 2.05502 -0.00012 0.00004 -0.00029 -0.00025 2.05478 R13 4.53534 -0.01151 0.00000 0.00000 0.00000 4.53534 R14 2.04162 -0.00013 0.00009 -0.00023 -0.00014 2.04148 R15 2.04118 -0.00009 0.00011 -0.00015 -0.00004 2.04114 R16 3.63298 -0.00613 0.00000 0.00000 0.00000 3.63298 R17 2.05496 0.00045 0.00032 -0.00009 0.00023 2.05519 R18 2.05125 -0.00026 -0.00017 -0.00072 -0.00089 2.05036 R19 2.77360 0.00095 -0.00007 0.00205 0.00198 2.77559 R20 2.69394 -0.00057 0.00014 -0.00014 0.00000 2.69394 R21 4.04157 -0.00146 -0.00063 0.00000 -0.00063 4.04094 A1 2.10836 -0.00018 -0.00011 -0.00055 -0.00066 2.10770 A2 2.11755 0.00013 0.00023 0.00059 0.00082 2.11837 A3 2.05725 0.00005 -0.00012 -0.00004 -0.00015 2.05710 A4 2.11924 -0.00001 0.00014 0.00021 0.00034 2.11958 A5 2.11725 0.00006 0.00023 0.00032 0.00056 2.11781 A6 2.04669 -0.00006 -0.00037 -0.00053 -0.00090 2.04579 A7 2.05266 0.00017 0.00000 0.00028 0.00028 2.05294 A8 2.10439 -0.00045 0.00004 -0.00146 -0.00141 2.10297 A9 2.11927 0.00025 -0.00005 0.00143 0.00137 2.12064 A10 2.06961 0.00010 -0.00008 0.00021 0.00012 2.06973 A11 2.10018 0.00024 -0.00023 0.00137 0.00113 2.10130 A12 2.10533 -0.00036 0.00029 -0.00173 -0.00143 2.10390 A13 2.12014 0.00006 0.00020 0.00032 0.00052 2.12066 A14 2.04856 -0.00007 -0.00043 -0.00051 -0.00094 2.04761 A15 2.11441 0.00001 0.00023 0.00018 0.00041 2.11482 A16 2.09572 -0.00014 -0.00014 -0.00052 -0.00067 2.09506 A17 2.06282 0.00003 -0.00011 -0.00004 -0.00015 2.06267 A18 2.12461 0.00011 0.00026 0.00057 0.00082 2.12544 A19 2.14330 0.00025 0.00017 0.00128 0.00145 2.14475 A20 2.11573 -0.00001 0.00008 0.00010 0.00018 2.11592 A21 1.96817 -0.00021 -0.00050 -0.00156 -0.00205 1.96612 A22 1.75410 -0.00152 0.00095 0.00313 0.00406 1.75816 A23 2.13874 0.00014 -0.00053 0.00072 0.00019 2.13893 A24 2.11868 -0.00005 0.00042 -0.00026 0.00016 2.11884 A25 1.70200 0.00030 -0.00020 -0.00532 -0.00551 1.69650 A26 1.98963 -0.00025 -0.00002 0.00009 0.00007 1.98969 A27 2.27594 -0.00001 0.00108 -0.00116 -0.00008 2.27586 A28 2.15209 -0.00069 -0.00120 -0.00076 -0.00198 2.15011 A29 1.99575 -0.00073 -0.00027 0.00239 0.00212 1.99786 D1 -0.01809 -0.00004 -0.00006 0.00041 0.00035 -0.01774 D2 3.12694 -0.00012 -0.00032 0.00089 0.00057 3.12751 D3 3.13006 0.00002 -0.00005 -0.00027 -0.00032 3.12974 D4 -0.00810 -0.00006 -0.00031 0.00021 -0.00010 -0.00820 D5 0.00090 0.00007 -0.00022 -0.00006 -0.00028 0.00062 D6 -3.13249 0.00004 -0.00010 -0.00060 -0.00070 -3.13319 D7 3.13615 0.00001 -0.00023 0.00061 0.00037 3.13653 D8 0.00276 -0.00002 -0.00011 0.00007 -0.00005 0.00272 D9 0.00597 -0.00012 0.00025 -0.00163 -0.00137 0.00459 D10 3.02361 -0.00031 0.00015 0.00080 0.00094 3.02455 D11 -3.13893 -0.00004 0.00050 -0.00209 -0.00158 -3.14051 D12 -0.12129 -0.00024 0.00040 0.00034 0.00073 -0.12055 D13 0.02196 0.00025 -0.00017 0.00246 0.00230 0.02425 D14 3.02825 0.00006 -0.00034 0.00101 0.00067 3.02892 D15 -2.99457 0.00050 -0.00007 0.00024 0.00017 -2.99440 D16 0.01172 0.00032 -0.00025 -0.00121 -0.00145 0.01027 D17 2.76960 0.00022 -0.00193 -0.00124 -0.00317 2.76643 D18 0.00691 0.00016 -0.00103 -0.00035 -0.00138 0.00553 D19 -0.50074 0.00001 -0.00203 0.00118 -0.00085 -0.50159 D20 3.01976 -0.00006 -0.00113 0.00207 0.00094 3.02070 D21 -0.03966 -0.00023 -0.00011 -0.00222 -0.00234 -0.04200 D22 3.11537 -0.00012 -0.00001 -0.00129 -0.00130 3.11407 D23 -3.04554 -0.00009 0.00011 -0.00102 -0.00092 -3.04645 D24 0.10949 0.00002 0.00021 -0.00009 0.00012 0.10961 D25 -1.07682 -0.00007 0.00024 0.00370 0.00396 -1.07287 D26 0.52443 0.00134 0.00024 0.00590 0.00614 0.53056 D27 -2.91997 0.00062 -0.00032 0.00818 0.00787 -2.91210 D28 1.92667 -0.00023 0.00003 0.00239 0.00243 1.92910 D29 -2.75526 0.00119 0.00003 0.00458 0.00461 -2.75065 D30 0.08353 0.00047 -0.00053 0.00686 0.00634 0.08987 D31 0.02838 0.00007 0.00031 0.00098 0.00129 0.02967 D32 -3.12171 0.00010 0.00018 0.00154 0.00172 -3.12000 D33 -3.12715 -0.00005 0.00020 0.00000 0.00020 -3.12695 D34 0.00594 -0.00002 0.00007 0.00056 0.00063 0.00657 D35 0.70891 0.00038 -0.00234 -0.00570 -0.00804 0.70086 D36 2.87266 -0.00002 -0.00170 -0.00675 -0.00845 2.86421 D37 -1.75683 0.00045 0.00399 0.01054 0.01452 -1.74231 D38 -2.34018 0.00018 0.00371 0.00923 0.01295 -2.32722 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.012799 0.001800 NO RMS Displacement 0.003388 0.001200 NO Predicted change in Energy=-1.604863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112836 -1.172082 -0.493453 2 6 0 -1.820253 -1.576286 -0.588117 3 6 0 -0.725478 -0.616849 -0.631388 4 6 0 -1.062398 0.789759 -0.563913 5 6 0 -2.456771 1.163443 -0.427057 6 6 0 -3.443467 0.230011 -0.410366 7 1 0 -3.932195 -1.890919 -0.472153 8 1 0 -1.559253 -2.632301 -0.638268 9 6 0 0.586935 -1.047988 -0.588679 10 6 0 -0.062347 1.747681 -0.465837 11 1 0 -2.684692 2.226806 -0.351712 12 1 0 -4.491856 0.506384 -0.327845 13 16 0 0.974399 -0.147961 1.602171 14 8 0 0.749998 1.247698 1.203316 15 8 0 0.226255 -0.991141 2.474858 16 1 0 0.926205 1.607884 -0.897125 17 1 0 -0.288383 2.776177 -0.204425 18 1 0 1.412591 -0.450421 -0.946819 19 1 0 0.829566 -2.098748 -0.527818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357613 0.000000 3 C 2.454951 1.456339 0.000000 4 C 2.838676 2.484571 1.447969 0.000000 5 C 2.426831 2.817305 2.491699 1.450050 0.000000 6 C 1.442943 2.434979 2.855431 2.450793 1.358361 7 H 1.090197 2.138396 3.454221 3.928128 3.392349 8 H 2.137015 1.088947 2.181117 3.458740 3.906126 9 C 3.703077 2.464479 1.382076 2.469459 3.765727 10 C 4.222708 3.762172 2.461332 1.388286 2.464976 11 H 3.428679 3.907255 3.464550 2.177607 1.090122 12 H 2.178617 3.397457 3.942004 3.449234 2.140827 13 S 4.705949 3.827213 2.845738 3.117656 4.196484 14 O 4.863728 4.217856 3.003283 2.572467 3.598414 15 O 4.471369 3.729934 3.270268 3.750514 4.501330 16 H 4.919859 4.216332 2.783543 2.175983 3.444273 17 H 4.863109 4.630095 3.447605 2.161988 2.711528 18 H 4.604978 3.442023 2.167610 2.794679 4.224532 19 H 4.049991 2.701508 2.150561 3.453158 4.631636 6 7 8 9 10 6 C 0.000000 7 H 2.177387 0.000000 8 H 3.434390 2.491605 0.000000 9 C 4.231929 4.598549 2.668076 0.000000 10 C 3.706532 5.311796 4.631922 2.872703 0.000000 11 H 2.136907 4.304234 4.995963 4.635081 2.668198 12 H 1.087341 2.465990 4.306724 5.317728 4.602219 13 S 4.869365 5.604943 4.196535 2.400000 2.990812 14 O 4.607039 5.880565 4.876316 2.916849 1.922488 15 O 4.825204 5.175633 3.946264 3.085219 4.028910 16 H 4.607549 6.002189 4.921755 2.695162 1.087560 17 H 4.059549 5.927127 5.572698 3.941836 1.085004 18 H 4.932755 5.555815 3.699683 1.080304 2.690434 19 H 4.867826 4.766619 2.450170 1.080125 3.948970 11 12 13 14 15 11 H 0.000000 12 H 2.495248 0.000000 13 S 4.779762 5.833787 0.000000 14 O 3.895364 5.510992 1.468777 0.000000 15 O 5.178637 5.688435 1.425572 2.627456 0.000000 16 H 3.703932 5.558126 3.054799 2.138373 4.314525 17 H 2.462885 4.778743 3.661829 2.322976 4.651461 18 H 4.930458 6.013410 2.604006 2.818815 3.661645 19 H 5.575970 5.928258 2.891955 3.768535 3.256814 16 17 18 19 16 H 0.000000 17 H 1.822077 0.000000 18 H 2.115575 3.722283 0.000000 19 H 3.726238 5.011915 1.797905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580279 -1.068539 -0.273657 2 6 0 1.514873 -1.385303 0.505883 3 6 0 0.522107 -0.386814 0.877850 4 6 0 0.706623 0.960831 0.381442 5 6 0 1.842819 1.234578 -0.476910 6 6 0 2.752075 0.271861 -0.779520 7 1 0 3.328630 -1.814374 -0.542412 8 1 0 1.369041 -2.396779 0.881988 9 6 0 -0.624809 -0.756448 1.554672 10 6 0 -0.270541 1.925224 0.587433 11 1 0 1.947201 2.249750 -0.860179 12 1 0 3.616339 0.477261 -1.406553 13 16 0 -2.061497 -0.294953 -0.311594 14 8 0 -1.752226 1.140296 -0.353023 15 8 0 -1.775381 -1.329165 -1.250102 16 1 0 -0.923356 1.920356 1.457258 17 1 0 -0.254756 2.869209 0.052759 18 1 0 -1.210976 -0.061767 2.138525 19 1 0 -0.807865 -1.785796 1.825973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6664085 0.8097653 0.6977706 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 341.6546983467 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001143 0.000242 -0.000725 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558164760156E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 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 0.000020106 -0.000030402 0.000000848 2 6 -0.000028409 -0.000025647 0.000048724 3 6 0.000355701 0.000163151 -0.000109656 4 6 0.000171546 -0.000387108 -0.000069782 5 6 -0.000112287 0.000038815 -0.000010535 6 6 -0.000004265 0.000034904 -0.000009671 7 1 0.000095876 0.000039336 0.000000527 8 1 -0.000079364 -0.000054688 -0.000023002 9 6 0.001542320 0.004641586 0.011196622 10 6 0.003149388 -0.002057735 0.006116770 11 1 -0.000119475 0.000032655 0.000028281 12 1 0.000091635 0.000009034 -0.000003573 13 16 -0.001863075 -0.005264705 -0.010541073 14 8 -0.003142035 0.002239445 -0.006647466 15 8 0.000114768 0.000305399 -0.000320123 16 1 -0.000150995 0.000261290 0.000010042 17 1 0.000047143 0.000031214 0.000205021 18 1 -0.000066077 -0.000063013 0.000142366 19 1 -0.000022500 0.000086468 -0.000014321 ------------------------------------------------------------------- Cartesian Forces: Max 0.011196622 RMS 0.002659083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011768722 RMS 0.001470760 Search for a local minimum. Step number 13 out of a maximum of 98 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 6 7 8 9 10 11 12 13 DE= -1.93D-05 DEPred=-1.60D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 2.4000D+00 8.6566D-02 Trust test= 1.20D+00 RLast= 2.89D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.01060 0.01369 0.01547 0.01728 0.02006 Eigenvalues --- 0.02050 0.02077 0.02126 0.02134 0.02169 Eigenvalues --- 0.02435 0.02829 0.03794 0.04250 0.05041 Eigenvalues --- 0.06715 0.10536 0.14143 0.15797 0.15997 Eigenvalues --- 0.16000 0.16013 0.16149 0.16475 0.17235 Eigenvalues --- 0.18664 0.21983 0.22272 0.24521 0.25827 Eigenvalues --- 0.30111 0.34811 0.34880 0.34920 0.35030 Eigenvalues --- 0.36094 0.37031 0.37310 0.37969 0.39190 Eigenvalues --- 0.40695 0.41062 0.44363 0.46037 0.48892 Eigenvalues --- 0.52678 0.54702 0.77841 1.010841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-9.31406791D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38105 -0.33546 -0.12262 0.07703 Iteration 1 RMS(Cart)= 0.00336365 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56552 -0.00011 0.00022 -0.00028 -0.00006 2.56546 R2 2.72677 0.00000 0.00002 -0.00011 -0.00008 2.72669 R3 2.06017 -0.00010 -0.00012 -0.00022 -0.00034 2.05983 R4 2.75208 0.00004 -0.00057 0.00020 -0.00037 2.75171 R5 2.05781 0.00004 0.00021 0.00005 0.00027 2.05808 R6 2.73626 -0.00037 -0.00083 -0.00032 -0.00115 2.73511 R7 2.61175 -0.00048 0.00034 -0.00125 -0.00092 2.61083 R8 2.74020 0.00017 -0.00060 0.00057 -0.00003 2.74017 R9 2.62348 -0.00004 -0.00064 0.00158 0.00093 2.62441 R10 2.56693 -0.00009 0.00016 -0.00023 -0.00007 2.56686 R11 2.06003 0.00006 0.00030 0.00012 0.00042 2.06045 R12 2.05478 -0.00009 -0.00012 -0.00020 -0.00032 2.05446 R13 4.53534 -0.01177 0.00000 0.00000 0.00000 4.53534 R14 2.04148 -0.00013 -0.00011 -0.00026 -0.00037 2.04111 R15 2.04114 -0.00009 -0.00006 -0.00017 -0.00023 2.04091 R16 3.63298 -0.00641 0.00000 0.00000 0.00000 3.63298 R17 2.05519 0.00036 -0.00004 -0.00022 -0.00026 2.05493 R18 2.05036 0.00007 -0.00028 0.00033 0.00005 2.05041 R19 2.77559 0.00051 0.00078 0.00076 0.00155 2.77713 R20 2.69394 -0.00044 -0.00007 -0.00030 -0.00037 2.69357 R21 4.04094 -0.00132 0.00044 0.00020 0.00064 4.04158 A1 2.10770 0.00003 -0.00026 0.00009 -0.00016 2.10754 A2 2.11837 -0.00005 0.00029 -0.00019 0.00010 2.11847 A3 2.05710 0.00002 -0.00004 0.00010 0.00006 2.05716 A4 2.11958 -0.00008 0.00011 -0.00005 0.00005 2.11963 A5 2.11781 -0.00005 0.00016 -0.00046 -0.00030 2.11751 A6 2.04579 0.00013 -0.00027 0.00052 0.00025 2.04603 A7 2.05294 0.00009 0.00014 0.00010 0.00024 2.05318 A8 2.10297 0.00007 -0.00068 -0.00024 -0.00092 2.10206 A9 2.12064 -0.00018 0.00063 -0.00010 0.00052 2.12116 A10 2.06973 0.00002 0.00006 -0.00015 -0.00009 2.06965 A11 2.10130 -0.00025 0.00066 0.00033 0.00098 2.10229 A12 2.10390 0.00022 -0.00073 -0.00017 -0.00089 2.10300 A13 2.12066 -0.00009 0.00016 -0.00005 0.00011 2.12077 A14 2.04761 0.00016 -0.00025 0.00065 0.00041 2.04802 A15 2.11482 -0.00007 0.00008 -0.00060 -0.00052 2.11430 A16 2.09506 0.00002 -0.00024 0.00005 -0.00019 2.09486 A17 2.06267 0.00002 -0.00004 0.00011 0.00006 2.06273 A18 2.12544 -0.00004 0.00028 -0.00015 0.00013 2.12556 A19 2.14475 0.00006 0.00058 0.00023 0.00081 2.14556 A20 2.11592 -0.00002 -0.00001 0.00004 0.00004 2.11595 A21 1.96612 -0.00002 -0.00083 -0.00011 -0.00094 1.96518 A22 1.75816 -0.00183 0.00162 0.00099 0.00260 1.76076 A23 2.13893 -0.00006 0.00021 0.00075 0.00097 2.13990 A24 2.11884 0.00010 -0.00001 0.00001 0.00001 2.11885 A25 1.69650 0.00045 -0.00249 -0.00220 -0.00467 1.69182 A26 1.98969 -0.00022 -0.00007 -0.00050 -0.00057 1.98912 A27 2.27586 -0.00027 -0.00140 -0.00092 -0.00232 2.27354 A28 2.15011 -0.00036 -0.00043 0.00072 0.00027 2.15039 A29 1.99786 -0.00042 0.00180 0.00288 0.00468 2.00254 D1 -0.01774 -0.00006 0.00021 -0.00025 -0.00004 -0.01778 D2 3.12751 -0.00012 0.00029 -0.00017 0.00012 3.12763 D3 3.12974 0.00002 -0.00005 0.00012 0.00006 3.12980 D4 -0.00820 -0.00004 0.00003 0.00019 0.00022 -0.00798 D5 0.00062 0.00006 0.00007 -0.00002 0.00005 0.00067 D6 -3.13319 0.00006 -0.00032 0.00046 0.00014 -3.13305 D7 3.13653 -0.00002 0.00032 -0.00037 -0.00005 3.13648 D8 0.00272 -0.00002 -0.00007 0.00011 0.00004 0.00276 D9 0.00459 -0.00005 -0.00081 0.00018 -0.00063 0.00396 D10 3.02455 -0.00029 0.00004 -0.00208 -0.00205 3.02251 D11 -3.14051 0.00001 -0.00089 0.00010 -0.00079 -3.14130 D12 -0.12055 -0.00023 -0.00004 -0.00216 -0.00220 -0.12275 D13 0.02425 0.00016 0.00114 0.00012 0.00127 0.02552 D14 3.02892 0.00007 0.00095 0.00025 0.00120 3.03012 D15 -2.99440 0.00038 0.00038 0.00242 0.00280 -2.99160 D16 0.01027 0.00029 0.00019 0.00254 0.00274 0.01300 D17 2.76643 0.00020 0.00047 0.00044 0.00092 2.76734 D18 0.00553 0.00012 0.00146 -0.00005 0.00141 0.00694 D19 -0.50159 -0.00003 0.00132 -0.00189 -0.00058 -0.50217 D20 3.02070 -0.00011 0.00231 -0.00239 -0.00008 3.02062 D21 -0.04200 -0.00016 -0.00092 -0.00039 -0.00131 -0.04331 D22 3.11407 -0.00009 -0.00038 -0.00065 -0.00103 3.11303 D23 -3.04645 -0.00003 -0.00085 -0.00055 -0.00140 -3.04785 D24 0.10961 0.00003 -0.00031 -0.00081 -0.00112 0.10849 D25 -1.07287 -0.00024 0.00169 0.00079 0.00249 -1.07038 D26 0.53056 0.00120 0.00308 0.00178 0.00486 0.53543 D27 -2.91210 0.00042 0.00363 0.00280 0.00644 -2.90566 D28 1.92910 -0.00035 0.00157 0.00091 0.00249 1.93159 D29 -2.75065 0.00110 0.00295 0.00191 0.00486 -2.74579 D30 0.08987 0.00032 0.00351 0.00293 0.00644 0.09631 D31 0.02967 0.00005 0.00030 0.00034 0.00064 0.03031 D32 -3.12000 0.00005 0.00070 -0.00015 0.00055 -3.11945 D33 -3.12695 -0.00001 -0.00026 0.00062 0.00036 -3.12659 D34 0.00657 -0.00002 0.00014 0.00013 0.00027 0.00684 D35 0.70086 0.00018 -0.00432 -0.00402 -0.00833 0.69253 D36 2.86421 -0.00009 -0.00465 -0.00442 -0.00907 2.85514 D37 -1.74231 0.00025 0.00262 0.00527 0.00786 -1.73445 D38 -2.32722 -0.00007 0.00170 0.00406 0.00578 -2.32144 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.013579 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-5.783430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113130 -1.172580 -0.495036 2 6 0 -1.820545 -1.576618 -0.589958 3 6 0 -0.725898 -0.617279 -0.631996 4 6 0 -1.062386 0.788773 -0.563862 5 6 0 -2.456618 1.162529 -0.425945 6 6 0 -3.443584 0.229418 -0.410398 7 1 0 -3.932397 -1.891272 -0.474598 8 1 0 -1.559787 -2.632776 -0.641385 9 6 0 0.585613 -1.049388 -0.587091 10 6 0 -0.062692 1.747808 -0.466017 11 1 0 -2.684787 2.225954 -0.349048 12 1 0 -4.491760 0.505848 -0.327600 13 16 0 0.977329 -0.147293 1.602151 14 8 0 0.757184 1.248891 1.199770 15 8 0 0.223586 -0.983985 2.475946 16 1 0 0.924487 1.611753 -0.901283 17 1 0 -0.288693 2.774741 -0.198394 18 1 0 1.412831 -0.453099 -0.943156 19 1 0 0.827268 -2.100278 -0.526730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357583 0.000000 3 C 2.454789 1.456142 0.000000 4 C 2.838519 2.484061 1.447359 0.000000 5 C 2.426626 2.816809 2.491097 1.450034 0.000000 6 C 1.442900 2.434802 2.855139 2.450823 1.358322 7 H 1.090016 2.138278 3.453906 3.927795 3.392048 8 H 2.136929 1.089087 2.181212 3.458383 3.905773 9 C 3.701938 2.463245 1.381592 2.468861 3.764799 10 C 4.223112 3.762607 2.461916 1.388780 2.464759 11 H 3.428530 3.906981 3.464286 2.178031 1.090343 12 H 2.178481 3.397188 3.941547 3.449127 2.140726 13 S 4.709698 3.830981 2.848383 3.119018 4.197714 14 O 4.869827 4.222714 3.006242 2.575449 3.602628 15 O 4.471686 3.732218 3.270366 3.746575 4.495774 16 H 4.921371 4.218748 2.786552 2.176882 3.443780 17 H 4.862795 4.629710 3.447457 2.162461 2.711255 18 H 4.604648 3.441186 2.167472 2.795140 4.224972 19 H 4.048254 2.699839 2.150044 3.452359 4.630332 6 7 8 9 10 6 C 0.000000 7 H 2.177242 0.000000 8 H 3.434269 2.491370 0.000000 9 C 4.230957 4.597156 2.666985 0.000000 10 C 3.706620 5.312023 4.632663 2.873893 0.000000 11 H 2.136748 4.303933 4.995832 4.634657 2.667899 12 H 1.087172 2.465903 4.306494 5.316561 4.601985 13 S 4.872036 5.608900 4.200957 2.400000 2.991717 14 O 4.612853 5.886960 4.881142 2.916230 1.922488 15 O 4.821977 5.176975 3.951796 3.085051 4.024896 16 H 4.607805 6.003546 4.924957 2.700967 1.087424 17 H 4.059181 5.926596 5.572537 3.942012 1.085030 18 H 4.932993 5.555119 3.698448 1.080107 2.692363 19 H 4.866333 4.764537 2.448414 1.080005 3.950124 11 12 13 14 15 11 H 0.000000 12 H 2.494870 0.000000 13 S 4.780227 5.836221 0.000000 14 O 3.898801 5.516918 1.469594 0.000000 15 O 5.171356 5.684537 1.425376 2.626611 0.000000 16 H 3.702575 5.557686 3.060102 2.138710 4.316803 17 H 2.462748 4.778111 3.658286 2.318822 4.641394 18 H 4.931608 6.013542 2.600340 2.814032 3.658743 19 H 5.575158 5.926517 2.892889 3.768641 3.259848 16 17 18 19 16 H 0.000000 17 H 1.821648 0.000000 18 H 2.122227 3.724085 0.000000 19 H 3.732147 5.011885 1.797079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583517 -1.065022 -0.273607 2 6 0 1.518714 -1.383841 0.505867 3 6 0 0.523902 -0.387547 0.877481 4 6 0 0.705642 0.960107 0.381851 5 6 0 1.840781 1.236159 -0.477132 6 6 0 2.752320 0.275636 -0.779674 7 1 0 3.333368 -1.809156 -0.542165 8 1 0 1.375301 -2.395727 0.882205 9 6 0 -0.622640 -0.760927 1.551887 10 6 0 -0.272682 1.923923 0.588368 11 1 0 1.943043 2.251524 -0.861088 12 1 0 3.615946 0.482881 -1.406686 13 16 0 -2.063109 -0.297743 -0.311043 14 8 0 -1.758175 1.139431 -0.346426 15 8 0 -1.771346 -1.324911 -1.255235 16 1 0 -0.922612 1.921764 1.460192 17 1 0 -0.261282 2.865569 0.049421 18 1 0 -1.212194 -0.069209 2.135482 19 1 0 -0.802977 -1.790839 1.822390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6675331 0.8089735 0.6974062 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 341.6368325868 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000786 -0.000087 -0.000662 Ang= -0.12 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) = -0.558841288199E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 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 0.000000363 0.000023960 -0.000002935 2 6 -0.000187389 -0.000230039 -0.000002218 3 6 0.000100650 0.000110670 -0.000024155 4 6 0.000318584 0.000283208 0.000046223 5 6 -0.000118088 0.000216969 0.000020326 6 6 0.000011439 -0.000045268 -0.000003930 7 1 0.000028079 -0.000021022 0.000002164 8 1 -0.000076878 0.000008997 -0.000013532 9 6 0.002254133 0.004565589 0.011233110 10 6 0.003136746 -0.002287125 0.006408758 11 1 -0.000052460 -0.000058111 0.000010687 12 1 0.000012711 0.000033827 0.000005297 13 16 -0.001948008 -0.004748962 -0.010919604 14 8 -0.003258801 0.001821782 -0.006694773 15 8 0.000011937 0.000111315 -0.000119585 16 1 -0.000143901 0.000112918 0.000020543 17 1 -0.000060657 0.000085365 0.000014320 18 1 -0.000015431 0.000022698 -0.000008682 19 1 -0.000013029 -0.000006769 0.000027987 ------------------------------------------------------------------- Cartesian Forces: Max 0.011233110 RMS 0.002691906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011939812 RMS 0.001498303 Search for a local minimum. Step number 14 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 DE= -6.77D-06 DEPred=-5.78D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 2.4000D+00 6.6899D-02 Trust test= 1.17D+00 RLast= 2.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00872 0.01387 0.01567 0.01719 0.01983 Eigenvalues --- 0.02048 0.02078 0.02126 0.02134 0.02169 Eigenvalues --- 0.02416 0.02761 0.03742 0.04278 0.04878 Eigenvalues --- 0.06836 0.10435 0.14059 0.15140 0.15999 Eigenvalues --- 0.16004 0.16004 0.16105 0.16396 0.16996 Eigenvalues --- 0.19003 0.21986 0.22260 0.24561 0.25871 Eigenvalues --- 0.31525 0.34860 0.34902 0.34916 0.35030 Eigenvalues --- 0.36022 0.37025 0.37302 0.37964 0.40378 Eigenvalues --- 0.40605 0.43812 0.46018 0.47989 0.48620 Eigenvalues --- 0.53570 0.56497 0.78067 1.005421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.31764204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06305 0.05460 -0.14583 0.00102 0.02716 Iteration 1 RMS(Cart)= 0.00142688 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56546 0.00001 0.00000 0.00004 0.00005 2.56550 R2 2.72669 0.00007 -0.00001 0.00007 0.00006 2.72675 R3 2.05983 -0.00001 -0.00008 0.00001 -0.00006 2.05977 R4 2.75171 0.00029 -0.00011 0.00061 0.00050 2.75221 R5 2.05808 -0.00003 0.00005 -0.00005 0.00000 2.05808 R6 2.73511 -0.00004 -0.00032 0.00034 0.00002 2.73513 R7 2.61083 0.00025 -0.00011 0.00077 0.00065 2.61148 R8 2.74017 0.00014 -0.00011 0.00034 0.00024 2.74040 R9 2.62441 -0.00054 -0.00038 -0.00035 -0.00073 2.62369 R10 2.56686 0.00002 -0.00002 0.00008 0.00006 2.56692 R11 2.06045 -0.00004 0.00008 -0.00008 -0.00001 2.06044 R12 2.05446 0.00000 -0.00007 0.00001 -0.00006 2.05440 R13 4.53534 -0.01194 0.00000 0.00000 0.00000 4.53534 R14 2.04111 0.00000 -0.00008 0.00004 -0.00004 2.04107 R15 2.04091 0.00001 -0.00006 0.00006 0.00000 2.04092 R16 3.63298 -0.00668 0.00000 0.00000 0.00000 3.63298 R17 2.05493 0.00033 -0.00012 -0.00025 -0.00037 2.05456 R18 2.05041 0.00010 -0.00003 0.00027 0.00024 2.05065 R19 2.77713 0.00010 0.00036 0.00004 0.00040 2.77753 R20 2.69357 -0.00014 -0.00008 -0.00013 -0.00021 2.69336 R21 4.04158 -0.00121 0.00025 0.00060 0.00084 4.04242 A1 2.10754 0.00006 -0.00004 0.00010 0.00006 2.10760 A2 2.11847 -0.00007 0.00001 -0.00015 -0.00014 2.11834 A3 2.05716 0.00000 0.00003 0.00004 0.00008 2.05724 A4 2.11963 -0.00008 -0.00001 -0.00001 -0.00002 2.11961 A5 2.11751 -0.00003 -0.00005 -0.00026 -0.00031 2.11720 A6 2.04603 0.00011 0.00006 0.00028 0.00033 2.04637 A7 2.05318 -0.00004 0.00005 -0.00020 -0.00015 2.05303 A8 2.10206 0.00026 -0.00025 0.00020 -0.00004 2.10201 A9 2.12116 -0.00024 0.00022 -0.00004 0.00018 2.12134 A10 2.06965 0.00011 0.00004 0.00010 0.00014 2.06978 A11 2.10229 -0.00044 0.00030 0.00002 0.00032 2.10261 A12 2.10300 0.00031 -0.00035 -0.00013 -0.00047 2.10253 A13 2.12077 -0.00011 -0.00001 -0.00009 -0.00010 2.12067 A14 2.04802 0.00012 0.00009 0.00027 0.00036 2.04838 A15 2.11430 -0.00001 -0.00008 -0.00019 -0.00027 2.11404 A16 2.09486 0.00006 -0.00003 0.00009 0.00005 2.09491 A17 2.06273 0.00001 0.00003 0.00006 0.00009 2.06282 A18 2.12556 -0.00007 0.00000 -0.00014 -0.00014 2.12543 A19 2.14556 -0.00003 0.00016 -0.00003 0.00013 2.14569 A20 2.11595 0.00000 -0.00001 0.00009 0.00007 2.11602 A21 1.96518 0.00003 -0.00011 -0.00007 -0.00018 1.96500 A22 1.76076 -0.00209 0.00028 0.00025 0.00053 1.76129 A23 2.13990 -0.00022 0.00030 0.00036 0.00066 2.14056 A24 2.11885 0.00014 -0.00015 -0.00023 -0.00037 2.11848 A25 1.69182 0.00057 -0.00089 -0.00021 -0.00110 1.69073 A26 1.98912 -0.00010 -0.00003 -0.00026 -0.00028 1.98884 A27 2.27354 -0.00015 -0.00064 -0.00062 -0.00126 2.27228 A28 2.15039 -0.00026 0.00027 0.00068 0.00095 2.15133 A29 2.00254 -0.00036 0.00070 0.00188 0.00258 2.00512 D1 -0.01778 -0.00004 0.00007 0.00012 0.00019 -0.01759 D2 3.12763 -0.00008 0.00020 -0.00005 0.00015 3.12778 D3 3.12980 0.00001 -0.00001 0.00032 0.00030 3.13010 D4 -0.00798 -0.00002 0.00012 0.00014 0.00027 -0.00771 D5 0.00067 0.00004 0.00006 0.00026 0.00033 0.00099 D6 -3.13305 0.00004 -0.00004 0.00020 0.00017 -3.13289 D7 3.13648 -0.00001 0.00014 0.00007 0.00021 3.13669 D8 0.00276 -0.00001 0.00004 0.00002 0.00005 0.00281 D9 0.00396 -0.00003 -0.00031 -0.00067 -0.00098 0.00298 D10 3.02251 -0.00017 -0.00009 -0.00100 -0.00109 3.02141 D11 -3.14130 0.00000 -0.00044 -0.00051 -0.00095 3.14094 D12 -0.12275 -0.00014 -0.00022 -0.00084 -0.00106 -0.12381 D13 0.02552 0.00011 0.00043 0.00083 0.00126 0.02678 D14 3.03012 0.00003 0.00032 0.00077 0.00109 3.03121 D15 -2.99160 0.00021 0.00024 0.00115 0.00139 -2.99021 D16 0.01300 0.00014 0.00013 0.00108 0.00122 0.01422 D17 2.76734 0.00006 0.00052 -0.00088 -0.00036 2.76698 D18 0.00694 0.00005 0.00042 -0.00082 -0.00040 0.00655 D19 -0.50217 -0.00007 0.00073 -0.00123 -0.00050 -0.50267 D20 3.02062 -0.00008 0.00064 -0.00117 -0.00053 3.02008 D21 -0.04331 -0.00011 -0.00032 -0.00048 -0.00080 -0.04411 D22 3.11303 -0.00008 -0.00021 -0.00049 -0.00069 3.11234 D23 -3.04785 0.00003 -0.00026 -0.00043 -0.00069 -3.04854 D24 0.10849 0.00006 -0.00015 -0.00044 -0.00059 0.10790 D25 -1.07038 -0.00043 0.00054 0.00040 0.00094 -1.06944 D26 0.53543 0.00105 0.00097 0.00112 0.00209 0.53752 D27 -2.90566 0.00026 0.00149 0.00057 0.00206 -2.90360 D28 1.93159 -0.00052 0.00046 0.00036 0.00082 1.93241 D29 -2.74579 0.00096 0.00090 0.00107 0.00197 -2.74382 D30 0.09631 0.00017 0.00141 0.00053 0.00193 0.09824 D31 0.03031 0.00004 0.00006 -0.00007 -0.00001 0.03029 D32 -3.11945 0.00003 0.00017 -0.00001 0.00016 -3.11929 D33 -3.12659 0.00000 -0.00005 -0.00007 -0.00011 -3.12671 D34 0.00684 0.00000 0.00006 0.00000 0.00005 0.00689 D35 0.69253 0.00010 -0.00062 -0.00228 -0.00290 0.68963 D36 2.85514 -0.00015 -0.00098 -0.00251 -0.00349 2.85165 D37 -1.73445 0.00021 0.00051 0.00327 0.00378 -1.73067 D38 -2.32144 -0.00010 0.00029 0.00262 0.00291 -2.31853 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005344 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-1.387780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113271 -1.172617 -0.495721 2 6 0 -1.820754 -1.576863 -0.591007 3 6 0 -0.725714 -0.617534 -0.632107 4 6 0 -1.062215 0.788518 -0.563871 5 6 0 -2.456453 1.162459 -0.425198 6 6 0 -3.443515 0.229396 -0.409970 7 1 0 -3.932561 -1.891243 -0.475717 8 1 0 -1.560559 -2.633116 -0.643393 9 6 0 0.585999 -1.050041 -0.586278 10 6 0 -0.063096 1.747637 -0.466449 11 1 0 -2.684796 2.225789 -0.347553 12 1 0 -4.491581 0.506000 -0.326761 13 16 0 0.978369 -0.147227 1.602551 14 8 0 0.759342 1.248755 1.198084 15 8 0 0.221885 -0.981156 2.476433 16 1 0 0.923377 1.613378 -0.903376 17 1 0 -0.289540 2.774095 -0.196876 18 1 0 1.413649 -0.454125 -0.941901 19 1 0 0.827453 -2.100956 -0.525521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357607 0.000000 3 C 2.455025 1.456404 0.000000 4 C 2.838578 2.484179 1.447367 0.000000 5 C 2.426718 2.817000 2.491314 1.450159 0.000000 6 C 1.442932 2.434892 2.855359 2.450896 1.358355 7 H 1.089982 2.138190 3.454079 3.927821 3.392129 8 H 2.136769 1.089090 2.181665 3.458648 3.905973 9 C 3.702408 2.463742 1.381938 2.469294 3.765317 10 C 4.222831 3.762602 2.461816 1.388395 2.464202 11 H 3.428513 3.907173 3.464601 2.178374 1.090340 12 H 2.178541 3.397273 3.941741 3.449144 2.140649 13 S 4.711230 3.832838 2.849348 3.119773 4.198219 14 O 4.871257 4.223962 3.006331 2.575728 3.603308 15 O 4.471423 3.733152 3.270043 3.744877 4.493110 16 H 4.921634 4.219653 2.787483 2.176749 3.443143 17 H 4.862026 4.629341 3.447147 2.161997 2.710169 18 H 4.605249 3.441661 2.167844 2.795885 4.225874 19 H 4.048705 2.700363 2.150402 3.452734 4.630764 6 7 8 9 10 6 C 0.000000 7 H 2.177291 0.000000 8 H 3.434237 2.490961 0.000000 9 C 4.231433 4.597525 2.667789 0.000000 10 C 3.706140 5.311713 4.633001 2.874489 0.000000 11 H 2.136618 4.303870 4.996037 4.635316 2.667598 12 H 1.087142 2.466062 4.306414 5.316995 4.601376 13 S 4.872899 5.610528 4.203578 2.400000 2.992645 14 O 4.613993 5.888561 4.882817 2.915212 1.922488 15 O 4.819950 5.177149 3.954667 3.085048 4.023442 16 H 4.607450 6.003782 4.926484 2.703364 1.087226 17 H 4.058135 5.925769 5.572504 3.942362 1.085156 18 H 4.933781 5.555592 3.699057 1.080087 2.693434 19 H 4.866729 4.764892 2.449426 1.080006 3.950726 11 12 13 14 15 11 H 0.000000 12 H 2.494510 0.000000 13 S 4.780470 5.836892 0.000000 14 O 3.899446 5.518064 1.469807 0.000000 15 O 5.167997 5.682103 1.425263 2.625936 0.000000 16 H 3.701743 5.557027 3.063075 2.139157 4.318195 17 H 2.461828 4.776848 3.657821 2.317915 4.637892 18 H 4.932792 6.014315 2.599594 2.812020 3.658288 19 H 5.575687 5.926875 2.892840 3.767760 3.260735 16 17 18 19 16 H 0.000000 17 H 1.821421 0.000000 18 H 2.125187 3.725228 0.000000 19 H 3.734736 5.012165 1.796956 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584590 -1.063970 -0.273381 2 6 0 1.520126 -1.383559 0.506281 3 6 0 0.524110 -0.387940 0.877510 4 6 0 0.705297 0.959899 0.382160 5 6 0 1.839997 1.236665 -0.477385 6 6 0 2.752164 0.276693 -0.779931 7 1 0 3.334972 -1.807583 -0.541761 8 1 0 1.378055 -2.395529 0.882909 9 6 0 -0.622908 -0.762526 1.551149 10 6 0 -0.272717 1.923412 0.588968 11 1 0 1.941673 2.251925 -0.861766 12 1 0 3.615432 0.484545 -1.407182 13 16 0 -2.063899 -0.298593 -0.311190 14 8 0 -1.759509 1.138980 -0.343811 15 8 0 -1.769485 -1.322823 -1.257577 16 1 0 -0.921375 1.922816 1.461494 17 1 0 -0.262184 2.864334 0.048489 18 1 0 -1.213330 -0.071634 2.134809 19 1 0 -0.802858 -1.792693 1.820936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6677223 0.8086895 0.6973473 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 341.6282680384 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 0.000015 -0.000172 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) = -0.558993627902E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9998 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 0.000052027 0.000064535 0.000005006 2 6 -0.000067371 -0.000093072 0.000010164 3 6 0.000246925 -0.000119937 -0.000025354 4 6 0.000017869 -0.000005545 0.000048981 5 6 -0.000134565 0.000095217 0.000021280 6 6 0.000062280 -0.000046904 -0.000017291 7 1 0.000006619 -0.000022492 -0.000003865 8 1 -0.000032994 0.000037808 -0.000010040 9 6 0.001938619 0.004691076 0.011255791 10 6 0.003388455 -0.001952919 0.006513114 11 1 -0.000014726 -0.000058668 0.000006442 12 1 -0.000004638 0.000023896 0.000009821 13 16 -0.001983270 -0.004548831 -0.011147331 14 8 -0.003233974 0.001767315 -0.006648736 15 8 -0.000045281 -0.000013897 0.000002263 16 1 -0.000050711 0.000045400 0.000029348 17 1 -0.000047612 0.000092592 -0.000035534 18 1 -0.000046234 0.000037414 -0.000029726 19 1 -0.000051417 0.000007012 0.000015665 ------------------------------------------------------------------- Cartesian Forces: Max 0.011255791 RMS 0.002704827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011991193 RMS 0.001504506 Search for a local minimum. Step number 15 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 DE= -1.52D-06 DEPred=-1.39D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-03 DXNew= 2.4000D+00 2.8347D-02 Trust test= 1.10D+00 RLast= 9.45D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00693 0.01381 0.01563 0.01707 0.01971 Eigenvalues --- 0.02048 0.02077 0.02128 0.02135 0.02168 Eigenvalues --- 0.02485 0.02784 0.03792 0.04298 0.05098 Eigenvalues --- 0.06890 0.10584 0.12659 0.14444 0.16000 Eigenvalues --- 0.16003 0.16013 0.16209 0.16455 0.16823 Eigenvalues --- 0.19929 0.21989 0.22241 0.24556 0.26086 Eigenvalues --- 0.31413 0.34863 0.34915 0.35009 0.35071 Eigenvalues --- 0.36107 0.36969 0.37305 0.38230 0.40545 Eigenvalues --- 0.41632 0.43322 0.46009 0.46675 0.53611 Eigenvalues --- 0.55106 0.56624 0.77990 1.019531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.69839449D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19610 -0.06872 -0.21461 0.07096 0.01627 Iteration 1 RMS(Cart)= 0.00124802 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56550 -0.00003 -0.00007 -0.00003 -0.00010 2.56541 R2 2.72675 0.00002 0.00001 -0.00006 -0.00005 2.72670 R3 2.05977 0.00001 -0.00004 0.00005 0.00001 2.05977 R4 2.75221 0.00004 0.00024 -0.00003 0.00020 2.75241 R5 2.05808 -0.00004 -0.00002 -0.00010 -0.00012 2.05796 R6 2.73513 -0.00010 0.00003 0.00013 0.00016 2.73529 R7 2.61148 -0.00017 -0.00014 -0.00032 -0.00046 2.61102 R8 2.74040 0.00008 0.00024 -0.00001 0.00024 2.74064 R9 2.62369 -0.00010 0.00000 -0.00004 -0.00004 2.62364 R10 2.56692 -0.00002 -0.00005 -0.00001 -0.00006 2.56686 R11 2.06044 -0.00005 -0.00002 -0.00012 -0.00014 2.06030 R12 2.05440 0.00001 -0.00003 0.00004 0.00001 2.05441 R13 4.53534 -0.01199 0.00000 0.00000 0.00000 4.53534 R14 2.04107 0.00000 -0.00005 0.00002 -0.00003 2.04104 R15 2.04092 -0.00002 -0.00004 -0.00001 -0.00005 2.04087 R16 3.63298 -0.00673 0.00000 0.00000 0.00000 3.63298 R17 2.05456 0.00040 -0.00016 -0.00008 -0.00024 2.05432 R18 2.05065 0.00009 0.00015 0.00016 0.00030 2.05095 R19 2.77753 -0.00002 0.00011 -0.00009 0.00002 2.77755 R20 2.69336 0.00003 -0.00010 0.00001 -0.00009 2.69327 R21 4.04242 -0.00119 0.00032 -0.00007 0.00025 4.04267 A1 2.10760 0.00005 0.00007 0.00006 0.00012 2.10772 A2 2.11834 -0.00005 -0.00012 -0.00009 -0.00020 2.11813 A3 2.05724 0.00000 0.00005 0.00003 0.00008 2.05732 A4 2.11961 -0.00007 -0.00004 -0.00004 -0.00009 2.11952 A5 2.11720 0.00001 -0.00018 0.00004 -0.00014 2.11707 A6 2.04637 0.00006 0.00022 0.00000 0.00022 2.04659 A7 2.05303 0.00002 -0.00003 -0.00001 -0.00004 2.05299 A8 2.10201 0.00023 0.00001 0.00002 0.00002 2.10204 A9 2.12134 -0.00026 -0.00002 0.00001 -0.00001 2.12133 A10 2.06978 0.00007 0.00002 0.00001 0.00003 2.06981 A11 2.10261 -0.00047 0.00010 -0.00002 0.00008 2.10269 A12 2.10253 0.00039 -0.00010 -0.00002 -0.00013 2.10240 A13 2.12067 -0.00010 -0.00007 -0.00007 -0.00014 2.12053 A14 2.04838 0.00008 0.00025 0.00003 0.00029 2.04867 A15 2.11404 0.00002 -0.00018 0.00003 -0.00015 2.11389 A16 2.09491 0.00003 0.00006 0.00004 0.00010 2.09502 A17 2.06282 0.00001 0.00005 0.00004 0.00010 2.06291 A18 2.12543 -0.00004 -0.00012 -0.00008 -0.00020 2.12523 A19 2.14569 -0.00006 -0.00003 -0.00020 -0.00023 2.14546 A20 2.11602 -0.00003 0.00000 -0.00014 -0.00014 2.11589 A21 1.96500 0.00008 0.00010 0.00024 0.00035 1.96535 A22 1.76129 -0.00214 -0.00006 -0.00021 -0.00027 1.76102 A23 2.14056 -0.00026 0.00030 0.00017 0.00047 2.14103 A24 2.11848 0.00018 -0.00014 -0.00012 -0.00026 2.11822 A25 1.69073 0.00058 -0.00026 0.00042 0.00015 1.69088 A26 1.98884 -0.00010 -0.00012 -0.00010 -0.00021 1.98863 A27 2.27228 -0.00005 -0.00054 0.00001 -0.00053 2.27175 A28 2.15133 -0.00034 0.00053 0.00018 0.00072 2.15205 A29 2.00512 -0.00042 0.00085 0.00119 0.00203 2.00715 D1 -0.01759 -0.00004 0.00000 0.00008 0.00009 -0.01751 D2 3.12778 -0.00006 0.00003 0.00017 0.00020 3.12799 D3 3.13010 0.00000 0.00009 0.00000 0.00009 3.13019 D4 -0.00771 -0.00002 0.00013 0.00008 0.00021 -0.00750 D5 0.00099 0.00003 0.00011 0.00017 0.00028 0.00127 D6 -3.13289 0.00004 0.00013 0.00016 0.00029 -3.13260 D7 3.13669 -0.00001 0.00002 0.00026 0.00027 3.13696 D8 0.00281 0.00000 0.00004 0.00024 0.00028 0.00309 D9 0.00298 -0.00002 -0.00016 -0.00054 -0.00070 0.00228 D10 3.02141 -0.00014 -0.00054 -0.00043 -0.00097 3.02045 D11 3.14094 0.00001 -0.00019 -0.00063 -0.00082 3.14012 D12 -0.12381 -0.00012 -0.00057 -0.00051 -0.00108 -0.12490 D13 0.02678 0.00008 0.00020 0.00074 0.00095 0.02772 D14 3.03121 0.00002 0.00028 0.00053 0.00081 3.03201 D15 -2.99021 0.00017 0.00059 0.00062 0.00121 -2.98900 D16 0.01422 0.00011 0.00067 0.00041 0.00107 0.01529 D17 2.76698 0.00003 0.00041 -0.00042 -0.00001 2.76697 D18 0.00655 0.00005 0.00015 -0.00015 0.00000 0.00654 D19 -0.50267 -0.00008 0.00001 -0.00030 -0.00028 -0.50296 D20 3.02008 -0.00006 -0.00025 -0.00003 -0.00028 3.01980 D21 -0.04411 -0.00009 -0.00010 -0.00052 -0.00062 -0.04472 D22 3.11234 -0.00007 -0.00017 -0.00046 -0.00063 3.11171 D23 -3.04854 0.00004 -0.00019 -0.00030 -0.00049 -3.04904 D24 0.10790 0.00006 -0.00026 -0.00024 -0.00050 0.10740 D25 -1.06944 -0.00046 0.00010 0.00007 0.00017 -1.06927 D26 0.53752 0.00099 0.00038 -0.00005 0.00033 0.53784 D27 -2.90360 0.00022 0.00051 -0.00025 0.00026 -2.90334 D28 1.93241 -0.00055 0.00019 -0.00015 0.00004 1.93245 D29 -2.74382 0.00090 0.00047 -0.00027 0.00020 -2.74363 D30 0.09824 0.00013 0.00060 -0.00047 0.00013 0.09838 D31 0.03029 0.00004 -0.00006 0.00005 0.00000 0.03029 D32 -3.11929 0.00002 -0.00008 0.00007 -0.00001 -3.11931 D33 -3.12671 0.00001 0.00002 -0.00001 0.00001 -3.12670 D34 0.00689 0.00000 -0.00001 0.00001 0.00000 0.00689 D35 0.68963 0.00005 -0.00045 -0.00205 -0.00251 0.68712 D36 2.85165 -0.00016 -0.00070 -0.00211 -0.00281 2.84884 D37 -1.73067 0.00019 0.00023 0.00315 0.00339 -1.72728 D38 -2.31853 -0.00013 0.00001 0.00262 0.00262 -2.31591 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007547 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-5.535321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112855 -1.172746 -0.495767 2 6 0 -1.820465 -1.577090 -0.591647 3 6 0 -0.725309 -0.617717 -0.632369 4 6 0 -1.061859 0.788403 -0.563984 5 6 0 -2.456128 1.162349 -0.424342 6 6 0 -3.443056 0.229194 -0.409088 7 1 0 -3.932091 -1.891445 -0.475973 8 1 0 -1.560594 -2.633314 -0.644909 9 6 0 0.586154 -1.050140 -0.586020 10 6 0 -0.062825 1.747640 -0.467161 11 1 0 -2.684684 2.225504 -0.345988 12 1 0 -4.491057 0.505848 -0.325149 13 16 0 0.977396 -0.147469 1.603070 14 8 0 0.760476 1.248335 1.196819 15 8 0 0.217891 -0.979280 2.476276 16 1 0 0.923350 1.614095 -0.904667 17 1 0 -0.289529 2.774109 -0.197200 18 1 0 1.413768 -0.454069 -0.941414 19 1 0 0.827437 -2.101060 -0.525118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357556 0.000000 3 C 2.455014 1.456511 0.000000 4 C 2.838546 2.484312 1.447451 0.000000 5 C 2.426739 2.817195 2.491514 1.450283 0.000000 6 C 1.442908 2.434911 2.855392 2.450878 1.358321 7 H 1.089986 2.138028 3.454026 3.927794 3.392166 8 H 2.136590 1.089027 2.181855 3.458819 3.906110 9 C 3.702141 2.463641 1.381693 2.469145 3.765200 10 C 4.222813 3.762795 2.461928 1.388373 2.464203 11 H 3.428392 3.907294 3.464833 2.178610 1.090264 12 H 2.178584 3.397310 3.941781 3.449098 2.140507 13 S 4.710250 3.832574 2.849127 3.119381 4.197036 14 O 4.871260 4.224085 3.005933 2.575436 3.603068 15 O 4.468147 3.731545 3.268644 3.742412 4.488935 16 H 4.921852 4.220209 2.788046 2.176898 3.443205 17 H 4.861890 4.629502 3.447282 2.161956 2.709892 18 H 4.604934 3.441479 2.167473 2.795518 4.225668 19 H 4.048275 2.700066 2.150077 3.452527 4.630529 6 7 8 9 10 6 C 0.000000 7 H 2.177324 0.000000 8 H 3.434128 2.490564 0.000000 9 C 4.231139 4.597222 2.668039 0.000000 10 C 3.706077 5.311708 4.633321 2.874522 0.000000 11 H 2.136437 4.303742 4.996103 4.635282 2.667804 12 H 1.087147 2.466212 4.306298 5.316694 4.601245 13 S 4.871452 5.609539 4.204072 2.400000 2.993218 14 O 4.613813 5.888687 4.883290 2.914085 1.922488 15 O 4.815420 5.173990 3.954824 3.085174 4.022277 16 H 4.607499 6.003990 4.927264 2.704327 1.087100 17 H 4.057859 5.925653 5.572815 3.942446 1.085316 18 H 4.933453 5.555259 3.699169 1.080070 2.693096 19 H 4.866278 4.764396 2.449558 1.079981 3.950749 11 12 13 14 15 11 H 0.000000 12 H 2.494121 0.000000 13 S 4.779190 5.835137 0.000000 14 O 3.899262 5.517815 1.469817 0.000000 15 O 5.163406 5.676952 1.425218 2.625581 0.000000 16 H 3.701871 5.556965 3.065089 2.139287 4.319032 17 H 2.461680 4.776423 3.658099 2.318143 4.636041 18 H 4.932742 6.013999 2.599773 2.810161 3.658766 19 H 5.575503 5.926410 2.892782 3.766695 3.261641 16 17 18 19 16 H 0.000000 17 H 1.821323 0.000000 18 H 2.125832 3.725078 0.000000 19 H 3.735723 5.012226 1.797127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584518 -1.063024 -0.272557 2 6 0 1.520595 -1.382752 0.507698 3 6 0 0.523844 -0.387456 0.878235 4 6 0 0.704395 0.960294 0.382165 5 6 0 1.838539 1.237026 -0.478334 6 6 0 2.751016 0.277251 -0.780419 7 1 0 3.335293 -1.806437 -0.540406 8 1 0 1.379678 -2.394441 0.885332 9 6 0 -0.623043 -0.762313 1.551442 10 6 0 -0.273701 1.923684 0.589018 11 1 0 1.939619 2.251851 -0.863807 12 1 0 3.613784 0.485137 -1.408354 13 16 0 -2.063359 -0.300040 -0.311832 14 8 0 -1.760603 1.137931 -0.342474 15 8 0 -1.765632 -1.322452 -1.259079 16 1 0 -0.921867 1.923957 1.461754 17 1 0 -0.263546 2.864308 0.047693 18 1 0 -1.213866 -0.071342 2.134569 19 1 0 -0.802449 -1.792492 1.821448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6673215 0.8090112 0.6977609 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 341.6474485231 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000093 -0.000255 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) = -0.559066254783E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9998 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 0.000005783 0.000044230 0.000005881 2 6 -0.000011319 -0.000023418 -0.000000767 3 6 -0.000049511 -0.000034259 -0.000015509 4 6 -0.000042762 -0.000004619 0.000041049 5 6 -0.000031691 0.000026251 0.000001820 6 6 0.000025312 -0.000037540 -0.000010822 7 1 -0.000010171 -0.000013095 -0.000002944 8 1 -0.000000031 0.000019927 -0.000003818 9 6 0.002108830 0.004604725 0.011236482 10 6 0.003315083 -0.001879066 0.006545939 11 1 0.000010093 -0.000022989 0.000002654 12 1 -0.000013048 0.000007602 0.000009290 13 16 -0.001967929 -0.004485096 -0.011245289 14 8 -0.003218151 0.001808644 -0.006583266 15 8 -0.000060396 -0.000064142 0.000058830 16 1 -0.000009541 0.000003192 0.000022348 17 1 -0.000028531 0.000031219 -0.000048421 18 1 -0.000004290 0.000027770 -0.000018566 19 1 -0.000017729 -0.000009336 0.000005110 ------------------------------------------------------------------- Cartesian Forces: Max 0.011245289 RMS 0.002703879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011969294 RMS 0.001500505 Search for a local minimum. Step number 16 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 16 DE= -7.26D-07 DEPred=-5.54D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.97D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00641 0.01352 0.01524 0.01719 0.01959 Eigenvalues --- 0.02046 0.02077 0.02127 0.02135 0.02165 Eigenvalues --- 0.02483 0.02745 0.03816 0.04281 0.05273 Eigenvalues --- 0.06929 0.10073 0.10846 0.14396 0.15999 Eigenvalues --- 0.16002 0.16013 0.16210 0.16591 0.16743 Eigenvalues --- 0.18734 0.21987 0.22259 0.24560 0.26127 Eigenvalues --- 0.30555 0.34599 0.34872 0.34941 0.35036 Eigenvalues --- 0.36170 0.37094 0.37331 0.37516 0.40561 Eigenvalues --- 0.41810 0.44557 0.46023 0.47914 0.54184 Eigenvalues --- 0.54777 0.59850 0.80047 1.030751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.39735060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50375 -0.44855 -0.15181 0.08652 0.01009 Iteration 1 RMS(Cart)= 0.00085783 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56541 0.00003 -0.00005 0.00001 -0.00004 2.56537 R2 2.72670 0.00002 -0.00001 -0.00008 -0.00009 2.72661 R3 2.05977 0.00002 0.00004 0.00001 0.00005 2.05982 R4 2.75241 -0.00001 0.00018 -0.00010 0.00008 2.75249 R5 2.05796 -0.00002 -0.00009 -0.00001 -0.00010 2.05786 R6 2.73529 -0.00013 0.00021 -0.00005 0.00016 2.73545 R7 2.61102 0.00010 -0.00012 0.00025 0.00013 2.61115 R8 2.74064 -0.00001 0.00015 -0.00007 0.00009 2.74073 R9 2.62364 -0.00009 -0.00014 0.00019 0.00005 2.62370 R10 2.56686 0.00002 -0.00003 -0.00001 -0.00004 2.56682 R11 2.06030 -0.00002 -0.00012 0.00000 -0.00012 2.06018 R12 2.05441 0.00002 0.00004 0.00001 0.00004 2.05446 R13 4.53534 -0.01197 0.00000 0.00000 0.00000 4.53534 R14 2.04104 0.00002 0.00002 0.00002 0.00004 2.04108 R15 2.04087 0.00001 0.00000 0.00000 0.00000 2.04086 R16 3.63298 -0.00670 0.00000 0.00000 0.00000 3.63298 R17 2.05432 0.00045 -0.00012 0.00001 -0.00011 2.05421 R18 2.05095 0.00002 0.00017 -0.00002 0.00015 2.05110 R19 2.77755 -0.00004 -0.00014 -0.00002 -0.00016 2.77739 R20 2.69327 0.00011 -0.00002 0.00007 0.00005 2.69332 R21 4.04267 -0.00122 0.00012 -0.00034 -0.00022 4.04245 A1 2.10772 0.00001 0.00009 -0.00001 0.00008 2.10779 A2 2.11813 -0.00001 -0.00013 0.00001 -0.00012 2.11802 A3 2.05732 0.00000 0.00004 0.00000 0.00004 2.05736 A4 2.11952 -0.00005 -0.00005 0.00001 -0.00005 2.11947 A5 2.11707 0.00003 -0.00006 0.00005 -0.00001 2.11705 A6 2.04659 0.00002 0.00012 -0.00006 0.00006 2.04665 A7 2.05299 0.00002 -0.00005 0.00001 -0.00005 2.05294 A8 2.10204 0.00020 0.00011 0.00000 0.00011 2.10215 A9 2.12133 -0.00024 -0.00006 -0.00003 -0.00009 2.12124 A10 2.06981 0.00007 0.00003 -0.00001 0.00002 2.06983 A11 2.10269 -0.00044 -0.00005 0.00003 -0.00002 2.10267 A12 2.10240 0.00036 0.00001 0.00001 0.00002 2.10242 A13 2.12053 -0.00007 -0.00009 0.00001 -0.00008 2.12045 A14 2.04867 0.00003 0.00014 -0.00004 0.00009 2.04876 A15 2.11389 0.00004 -0.00004 0.00003 -0.00001 2.11388 A16 2.09502 0.00001 0.00008 -0.00001 0.00007 2.09509 A17 2.06291 0.00000 0.00005 0.00001 0.00005 2.06297 A18 2.12523 -0.00001 -0.00013 0.00000 -0.00013 2.12510 A19 2.14546 -0.00003 -0.00020 -0.00001 -0.00021 2.14525 A20 2.11589 -0.00001 -0.00007 -0.00006 -0.00013 2.11576 A21 1.96535 0.00003 0.00028 0.00005 0.00033 1.96568 A22 1.76102 -0.00208 -0.00040 -0.00006 -0.00046 1.76056 A23 2.14103 -0.00029 0.00018 -0.00001 0.00017 2.14119 A24 2.11822 0.00018 -0.00015 -0.00002 -0.00018 2.11804 A25 1.69088 0.00057 0.00052 0.00034 0.00086 1.69174 A26 1.98863 -0.00008 -0.00007 0.00001 -0.00006 1.98857 A27 2.27175 0.00000 -0.00011 0.00025 0.00014 2.27188 A28 2.15205 -0.00040 0.00041 0.00023 0.00064 2.15269 A29 2.00715 -0.00050 0.00069 0.00057 0.00126 2.00841 D1 -0.01751 -0.00003 0.00005 0.00002 0.00008 -0.01743 D2 3.12799 -0.00007 0.00009 0.00000 0.00010 3.12808 D3 3.13019 0.00001 0.00006 0.00002 0.00008 3.13027 D4 -0.00750 -0.00002 0.00010 0.00000 0.00010 -0.00740 D5 0.00127 0.00003 0.00016 0.00009 0.00025 0.00152 D6 -3.13260 0.00004 0.00015 0.00021 0.00036 -3.13224 D7 3.13696 -0.00001 0.00015 0.00010 0.00025 3.13721 D8 0.00309 0.00000 0.00014 0.00021 0.00036 0.00345 D9 0.00228 -0.00002 -0.00033 -0.00014 -0.00048 0.00180 D10 3.02045 -0.00014 -0.00036 -0.00035 -0.00071 3.01974 D11 3.14012 0.00001 -0.00037 -0.00012 -0.00049 3.13963 D12 -0.12490 -0.00011 -0.00040 -0.00033 -0.00073 -0.12562 D13 0.02772 0.00008 0.00040 0.00015 0.00055 0.02827 D14 3.03201 0.00002 0.00034 0.00038 0.00072 3.03274 D15 -2.98900 0.00017 0.00041 0.00036 0.00077 -2.98823 D16 0.01529 0.00011 0.00036 0.00058 0.00094 0.01623 D17 2.76697 0.00004 -0.00008 0.00031 0.00023 2.76720 D18 0.00654 0.00005 -0.00015 0.00034 0.00019 0.00673 D19 -0.50296 -0.00006 -0.00011 0.00010 -0.00001 -0.50296 D20 3.01980 -0.00005 -0.00017 0.00013 -0.00005 3.01975 D21 -0.04472 -0.00009 -0.00020 -0.00004 -0.00025 -0.04497 D22 3.11171 -0.00006 -0.00024 -0.00019 -0.00043 3.11128 D23 -3.04904 0.00003 -0.00014 -0.00027 -0.00041 -3.04945 D24 0.10740 0.00006 -0.00018 -0.00042 -0.00060 0.10680 D25 -1.06927 -0.00045 -0.00014 -0.00002 -0.00017 -1.06943 D26 0.53784 0.00100 -0.00025 -0.00029 -0.00054 0.53730 D27 -2.90334 0.00021 -0.00045 -0.00039 -0.00084 -2.90418 D28 1.93245 -0.00053 -0.00020 0.00021 0.00001 1.93246 D29 -2.74363 0.00091 -0.00031 -0.00006 -0.00037 -2.74400 D30 0.09838 0.00013 -0.00051 -0.00016 -0.00067 0.09771 D31 0.03029 0.00003 -0.00008 -0.00008 -0.00016 0.03013 D32 -3.11931 0.00002 -0.00007 -0.00020 -0.00027 -3.11958 D33 -3.12670 0.00001 -0.00004 0.00007 0.00003 -3.12667 D34 0.00689 0.00000 -0.00003 -0.00005 -0.00008 0.00681 D35 0.68712 0.00006 -0.00054 -0.00089 -0.00143 0.68570 D36 2.84884 -0.00014 -0.00065 -0.00083 -0.00147 2.84737 D37 -1.72728 0.00016 0.00101 0.00098 0.00199 -1.72529 D38 -2.31591 -0.00015 0.00079 0.00068 0.00147 -2.31444 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004818 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-2.108137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112622 -1.172786 -0.495783 2 6 0 -1.820305 -1.577186 -0.592118 3 6 0 -0.725086 -0.617804 -0.632554 4 6 0 -1.061692 0.788381 -0.563977 5 6 0 -2.455957 1.162299 -0.423745 6 6 0 -3.442788 0.229072 -0.408412 7 1 0 -3.931847 -1.891541 -0.476138 8 1 0 -1.560561 -2.633357 -0.645988 9 6 0 0.586470 -1.050132 -0.585843 10 6 0 -0.062615 1.747672 -0.467732 11 1 0 -2.684555 2.225338 -0.344846 12 1 0 -4.490755 0.505740 -0.323783 13 16 0 0.976409 -0.147633 1.603550 14 8 0 0.760892 1.247925 1.196013 15 8 0 0.215342 -0.978505 2.476332 16 1 0 0.923469 1.614120 -0.905301 17 1 0 -0.289498 2.774340 -0.198367 18 1 0 1.414018 -0.453729 -0.940901 19 1 0 0.827699 -2.101067 -0.525038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357536 0.000000 3 C 2.455003 1.456555 0.000000 4 C 2.838511 2.484390 1.447537 0.000000 5 C 2.426730 2.817300 2.491643 1.450329 0.000000 6 C 1.442862 2.434906 2.855406 2.450846 1.358301 7 H 1.090011 2.137962 3.454010 3.927784 3.392187 8 H 2.136521 1.088975 2.181892 3.458885 3.906165 9 C 3.702221 2.463816 1.381762 2.469220 3.765301 10 C 4.222844 3.762927 2.462014 1.388401 2.464282 11 H 3.428304 3.907333 3.464932 2.178657 1.090199 12 H 2.178597 3.397335 3.941821 3.449065 2.140435 13 S 4.709386 3.832256 2.848914 3.118999 4.196068 14 O 4.870948 4.223889 3.005451 2.574987 3.602647 15 O 4.466157 3.730638 3.267978 3.741147 4.486572 16 H 4.921848 4.220286 2.788120 2.176973 3.443336 17 H 4.861923 4.629707 3.447448 2.161940 2.709800 18 H 4.604959 3.441605 2.167432 2.795362 4.225601 19 H 4.048295 2.700162 2.150063 3.452568 4.630574 6 7 8 9 10 6 C 0.000000 7 H 2.177330 0.000000 8 H 3.434053 2.490408 0.000000 9 C 4.231166 4.597302 2.668325 0.000000 10 C 3.706108 5.311770 4.633469 2.874538 0.000000 11 H 2.136360 4.303680 4.996095 4.635341 2.667928 12 H 1.087171 2.466282 4.306249 5.316731 4.601254 13 S 4.870236 5.608680 4.204219 2.400000 2.993654 14 O 4.613369 5.888475 4.883284 2.913160 1.922488 15 O 4.812682 5.172029 3.954901 3.085414 4.022041 16 H 4.607544 6.003993 4.927343 2.704415 1.087044 17 H 4.057801 5.925733 5.573074 3.942594 1.085395 18 H 4.933389 5.555320 3.699442 1.080092 2.692675 19 H 4.866232 4.764406 2.449847 1.079979 3.950789 11 12 13 14 15 11 H 0.000000 12 H 2.493956 0.000000 13 S 4.778064 5.833643 0.000000 14 O 3.898806 5.517283 1.469733 0.000000 15 O 5.160722 5.673709 1.425243 2.625611 0.000000 16 H 3.702099 5.557022 3.066091 2.139171 4.319559 17 H 2.461536 4.776278 3.658873 2.318956 4.636024 18 H 4.932644 6.013963 2.599890 2.808665 3.659193 19 H 5.575498 5.926373 2.892906 3.765930 3.262414 16 17 18 19 16 H 0.000000 17 H 1.821306 0.000000 18 H 2.125536 3.724748 0.000000 19 H 3.735825 5.012428 1.797341 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584341 -1.062606 -0.271877 2 6 0 1.520775 -1.382191 0.508889 3 6 0 0.523637 -0.386990 0.878811 4 6 0 0.703864 0.960616 0.381978 5 6 0 1.837659 1.237074 -0.479147 6 6 0 2.750206 0.277275 -0.780854 7 1 0 3.335326 -1.806002 -0.539284 8 1 0 1.380465 -2.393585 0.887390 9 6 0 -0.623426 -0.761774 1.551902 10 6 0 -0.274188 1.924064 0.588950 11 1 0 1.938313 2.251534 -0.865505 12 1 0 3.612565 0.484953 -1.409463 13 16 0 -2.062851 -0.300846 -0.312394 14 8 0 -1.760986 1.137252 -0.341813 15 8 0 -1.763412 -1.322654 -1.259792 16 1 0 -0.922233 1.924570 1.461705 17 1 0 -0.263799 2.864774 0.047620 18 1 0 -1.214503 -0.070426 2.134367 19 1 0 -0.802529 -1.791875 1.822395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6669091 0.8092465 0.6980501 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 341.6582546081 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 optimisation pre ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000068 -0.000129 Ang= 0.02 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) = -0.559092999902E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9998 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 -0.000020112 0.000006233 0.000003343 2 6 0.000044563 0.000022876 -0.000008379 3 6 -0.000036708 -0.000009422 0.000014207 4 6 -0.000023307 -0.000028185 0.000004564 5 6 0.000036913 -0.000009608 -0.000000405 6 6 -0.000014350 -0.000014541 -0.000000229 7 1 -0.000010288 -0.000002517 -0.000002238 8 1 0.000013425 -0.000000253 -0.000000934 9 6 0.001999303 0.004616171 0.011221828 10 6 0.003236539 -0.001882850 0.006541585 11 1 0.000012579 0.000007508 -0.000001590 12 1 -0.000009940 -0.000002676 0.000002454 13 16 -0.001962615 -0.004538193 -0.011268923 14 8 -0.003222880 0.001894118 -0.006532114 15 8 -0.000042195 -0.000042915 0.000047325 16 1 0.000008915 -0.000008300 0.000011919 17 1 -0.000004651 -0.000013056 -0.000024126 18 1 -0.000000949 0.000004861 -0.000008142 19 1 -0.000004241 0.000000750 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.011268923 RMS 0.002701990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011955541 RMS 0.001498030 Search for a local minimum. Step number 17 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.67D-07 DEPred=-2.11D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.54D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00647 0.01344 0.01483 0.01717 0.01966 Eigenvalues --- 0.02041 0.02072 0.02123 0.02134 0.02165 Eigenvalues --- 0.02394 0.02771 0.03810 0.04314 0.04878 Eigenvalues --- 0.06907 0.09178 0.10747 0.14480 0.15983 Eigenvalues --- 0.16000 0.16010 0.16069 0.16472 0.16615 Eigenvalues --- 0.18312 0.21988 0.22305 0.24578 0.26064 Eigenvalues --- 0.31797 0.34829 0.34878 0.34960 0.35042 Eigenvalues --- 0.36608 0.37130 0.37298 0.38572 0.40558 Eigenvalues --- 0.41835 0.44214 0.46033 0.50053 0.53575 Eigenvalues --- 0.56429 0.62041 0.79468 1.014341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.27354898D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18845 -0.15224 -0.09674 0.04482 0.01571 Iteration 1 RMS(Cart)= 0.00023002 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56537 0.00005 -0.00001 0.00006 0.00005 2.56542 R2 2.72661 0.00004 -0.00002 0.00001 -0.00001 2.72660 R3 2.05982 0.00001 0.00002 0.00001 0.00003 2.05985 R4 2.75249 -0.00005 0.00000 -0.00005 -0.00005 2.75244 R5 2.05786 0.00000 -0.00003 0.00002 0.00000 2.05786 R6 2.73545 -0.00018 0.00005 -0.00005 0.00000 2.73545 R7 2.61115 0.00002 -0.00002 0.00000 -0.00002 2.61114 R8 2.74073 -0.00005 0.00001 -0.00004 -0.00003 2.74069 R9 2.62370 -0.00012 0.00004 0.00000 0.00004 2.62374 R10 2.56682 0.00005 -0.00001 0.00007 0.00006 2.56687 R11 2.06018 0.00000 -0.00003 0.00003 -0.00001 2.06017 R12 2.05446 0.00001 0.00002 0.00002 0.00003 2.05449 R13 4.53534 -0.01196 0.00000 0.00000 0.00000 4.53534 R14 2.04108 0.00000 0.00001 0.00000 0.00002 2.04109 R15 2.04086 0.00000 0.00000 -0.00001 -0.00001 2.04086 R16 3.63298 -0.00668 0.00000 0.00000 0.00000 3.63298 R17 2.05421 0.00047 0.00000 0.00001 0.00001 2.05422 R18 2.05110 -0.00002 0.00002 -0.00005 -0.00002 2.05108 R19 2.77739 -0.00002 -0.00008 -0.00004 -0.00012 2.77728 R20 2.69332 0.00008 0.00002 0.00006 0.00008 2.69340 R21 4.04245 -0.00124 -0.00009 -0.00018 -0.00028 4.04217 A1 2.10779 -0.00001 0.00002 -0.00004 -0.00002 2.10777 A2 2.11802 0.00001 -0.00002 0.00005 0.00002 2.11804 A3 2.05736 0.00000 0.00001 0.00000 0.00000 2.05736 A4 2.11947 -0.00004 -0.00001 0.00002 0.00001 2.11948 A5 2.11705 0.00004 0.00002 0.00004 0.00006 2.11711 A6 2.04665 0.00001 0.00000 -0.00006 -0.00006 2.04659 A7 2.05294 0.00005 0.00000 0.00003 0.00003 2.05297 A8 2.10215 0.00016 0.00004 -0.00004 -0.00001 2.10214 A9 2.12124 -0.00021 -0.00004 0.00003 -0.00001 2.12123 A10 2.06983 0.00006 0.00000 -0.00003 -0.00003 2.06980 A11 2.10267 -0.00040 -0.00004 0.00009 0.00005 2.10272 A12 2.10242 0.00032 0.00004 -0.00006 -0.00002 2.10241 A13 2.12045 -0.00005 -0.00002 0.00004 0.00002 2.12047 A14 2.04876 0.00001 0.00000 -0.00008 -0.00008 2.04868 A15 2.11388 0.00004 0.00002 0.00004 0.00006 2.11394 A16 2.09509 -0.00001 0.00002 -0.00003 -0.00001 2.09508 A17 2.06297 0.00000 0.00001 -0.00001 -0.00001 2.06296 A18 2.12510 0.00001 -0.00002 0.00004 0.00002 2.12512 A19 2.14525 -0.00001 -0.00007 -0.00003 -0.00009 2.14515 A20 2.11576 0.00000 -0.00003 0.00000 -0.00004 2.11572 A21 1.96568 0.00001 0.00010 -0.00001 0.00009 1.96577 A22 1.76056 -0.00203 -0.00017 -0.00003 -0.00020 1.76036 A23 2.14119 -0.00028 -0.00001 0.00000 0.00000 2.14119 A24 2.11804 0.00018 -0.00002 -0.00001 -0.00003 2.11801 A25 1.69174 0.00053 0.00031 0.00012 0.00043 1.69217 A26 1.98857 -0.00008 0.00001 0.00001 0.00001 1.98858 A27 2.27188 -0.00001 0.00012 -0.00021 -0.00009 2.27179 A28 2.15269 -0.00046 0.00009 0.00011 0.00019 2.15288 A29 2.00841 -0.00056 0.00008 0.00017 0.00025 2.00866 D1 -0.01743 -0.00004 0.00001 0.00002 0.00003 -0.01740 D2 3.12808 -0.00007 0.00001 0.00000 0.00002 3.12810 D3 3.13027 0.00001 0.00000 0.00000 -0.00001 3.13027 D4 -0.00740 -0.00003 0.00001 -0.00002 -0.00001 -0.00742 D5 0.00152 0.00003 0.00004 0.00009 0.00013 0.00165 D6 -3.13224 0.00004 0.00007 0.00003 0.00010 -3.13214 D7 3.13721 -0.00001 0.00004 0.00011 0.00016 3.13737 D8 0.00345 -0.00001 0.00007 0.00005 0.00013 0.00358 D9 0.00180 -0.00002 -0.00005 -0.00016 -0.00021 0.00160 D10 3.01974 -0.00015 -0.00007 0.00002 -0.00005 3.01969 D11 3.13963 0.00001 -0.00005 -0.00014 -0.00020 3.13943 D12 -0.12562 -0.00011 -0.00008 0.00004 -0.00004 -0.12566 D13 0.02827 0.00009 0.00004 0.00019 0.00024 0.02851 D14 3.03274 0.00002 0.00008 0.00019 0.00027 3.03300 D15 -2.98823 0.00018 0.00006 0.00002 0.00008 -2.98815 D16 0.01623 0.00012 0.00010 0.00001 0.00011 0.01634 D17 2.76720 0.00005 0.00005 -0.00035 -0.00030 2.76691 D18 0.00673 0.00005 0.00004 -0.00023 -0.00020 0.00654 D19 -0.50296 -0.00006 0.00003 -0.00016 -0.00013 -0.50310 D20 3.01975 -0.00005 0.00001 -0.00005 -0.00003 3.01972 D21 -0.04497 -0.00010 0.00000 -0.00010 -0.00010 -0.04507 D22 3.11128 -0.00006 -0.00005 -0.00005 -0.00009 3.11119 D23 -3.04945 0.00003 -0.00003 -0.00010 -0.00013 -3.04959 D24 0.10680 0.00006 -0.00008 -0.00005 -0.00013 0.10667 D25 -1.06943 -0.00043 -0.00012 0.00012 0.00000 -1.06944 D26 0.53730 0.00102 -0.00029 -0.00002 -0.00031 0.53699 D27 -2.90418 0.00024 -0.00038 -0.00001 -0.00038 -2.90457 D28 1.93246 -0.00052 -0.00009 0.00012 0.00003 1.93249 D29 -2.74400 0.00093 -0.00026 -0.00002 -0.00028 -2.74428 D30 0.09771 0.00015 -0.00034 -0.00001 -0.00035 0.09736 D31 0.03013 0.00004 -0.00004 -0.00005 -0.00009 0.03004 D32 -3.11958 0.00003 -0.00007 0.00001 -0.00006 -3.11964 D33 -3.12667 0.00000 0.00001 -0.00010 -0.00009 -3.12676 D34 0.00681 0.00000 -0.00002 -0.00004 -0.00006 0.00675 D35 0.68570 0.00008 -0.00005 -0.00021 -0.00026 0.68544 D36 2.84737 -0.00012 -0.00003 -0.00019 -0.00021 2.84716 D37 -1.72529 0.00015 0.00015 0.00016 0.00031 -1.72498 D38 -2.31444 -0.00015 0.00011 0.00007 0.00017 -2.31427 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-3.544506D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3575 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4429 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4566 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4475 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.3818 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4503 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3884 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3583 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(9,13) 2.4 -DE/DX = -0.012 ! ! R14 R(9,18) 1.0801 -DE/DX = 0.0 ! ! R15 R(9,19) 1.08 -DE/DX = 0.0 ! ! R16 R(10,14) 1.9225 -DE/DX = -0.0067 ! ! R17 R(10,16) 1.087 -DE/DX = 0.0005 ! ! R18 R(10,17) 1.0854 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4697 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4252 -DE/DX = 0.0001 ! ! R21 R(14,16) 2.1392 -DE/DX = -0.0012 ! ! A1 A(2,1,6) 120.7676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.3534 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.878 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4369 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2981 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.625 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4441 -DE/DX = 0.0002 ! ! A9 A(4,3,9) 121.538 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 118.5927 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 120.474 -DE/DX = -0.0004 ! ! A12 A(5,4,10) 120.46 -DE/DX = 0.0003 ! ! A13 A(4,5,6) 121.4929 -DE/DX = -0.0001 ! ! A14 A(4,5,11) 117.3851 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.1166 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0396 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.1994 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.7594 -DE/DX = 0.0 ! ! A19 A(3,9,18) 122.9136 -DE/DX = 0.0 ! ! A20 A(3,9,19) 121.2241 -DE/DX = 0.0 ! ! A21 A(18,9,19) 112.625 -DE/DX = 0.0 ! ! A22 A(4,10,14) 100.8725 -DE/DX = -0.002 ! ! A23 A(4,10,16) 122.6813 -DE/DX = -0.0003 ! ! A24 A(4,10,17) 121.3547 -DE/DX = 0.0002 ! ! A25 A(14,10,17) 96.9297 -DE/DX = 0.0005 ! ! A26 A(16,10,17) 113.9367 -DE/DX = -0.0001 ! ! A27 A(14,13,15) 130.1692 -DE/DX = 0.0 ! ! A28 A(10,14,13) 123.3402 -DE/DX = -0.0005 ! ! A29 A(13,14,16) 115.0735 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) -0.9987 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2258 -DE/DX = -0.0001 ! ! D3 D(7,1,2,3) 179.3514 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4241 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0873 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.4641 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7491 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.1977 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1033 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.0183 -DE/DX = -0.0001 ! ! D11 D(8,2,3,4) 179.8875 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.1975 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 1.62 -DE/DX = 0.0001 ! ! D14 D(2,3,4,10) 173.7629 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -171.2129 -DE/DX = 0.0002 ! ! D16 D(9,3,4,10) 0.9301 -DE/DX = 0.0001 ! ! D17 D(2,3,9,18) 158.549 -DE/DX = 0.0 ! ! D18 D(2,3,9,19) 0.3859 -DE/DX = 0.0001 ! ! D19 D(4,3,9,18) -28.8177 -DE/DX = -0.0001 ! ! D20 D(4,3,9,19) 173.0192 -DE/DX = -0.0001 ! ! D21 D(3,4,5,6) -2.5766 -DE/DX = -0.0001 ! ! D22 D(3,4,5,11) 178.2633 -DE/DX = -0.0001 ! ! D23 D(10,4,5,6) -174.7207 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 6.1192 -DE/DX = 0.0001 ! ! D25 D(3,4,10,14) -61.2741 -DE/DX = -0.0004 ! ! D26 D(3,4,10,16) 30.785 -DE/DX = 0.001 ! ! D27 D(3,4,10,17) -166.3975 -DE/DX = 0.0002 ! ! D28 D(5,4,10,14) 110.7216 -DE/DX = -0.0005 ! ! D29 D(5,4,10,16) -157.2194 -DE/DX = 0.0009 ! ! D30 D(5,4,10,17) 5.5981 -DE/DX = 0.0001 ! ! D31 D(4,5,6,1) 1.7263 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -178.7387 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -179.1449 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.3902 -DE/DX = 0.0 ! ! D35 D(4,10,14,13) 39.2876 -DE/DX = 0.0001 ! ! D36 D(17,10,14,13) 163.1423 -DE/DX = -0.0001 ! ! D37 D(15,13,14,10) -98.852 -DE/DX = 0.0001 ! ! D38 D(15,13,14,16) -132.6077 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112622 -1.172786 -0.495783 2 6 0 -1.820305 -1.577186 -0.592118 3 6 0 -0.725086 -0.617804 -0.632554 4 6 0 -1.061692 0.788381 -0.563977 5 6 0 -2.455957 1.162299 -0.423745 6 6 0 -3.442788 0.229072 -0.408412 7 1 0 -3.931847 -1.891541 -0.476138 8 1 0 -1.560561 -2.633357 -0.645988 9 6 0 0.586470 -1.050132 -0.585843 10 6 0 -0.062615 1.747672 -0.467732 11 1 0 -2.684555 2.225338 -0.344846 12 1 0 -4.490755 0.505740 -0.323783 13 16 0 0.976409 -0.147633 1.603550 14 8 0 0.760892 1.247925 1.196013 15 8 0 0.215342 -0.978505 2.476332 16 1 0 0.923469 1.614120 -0.905301 17 1 0 -0.289498 2.774340 -0.198367 18 1 0 1.414018 -0.453729 -0.940901 19 1 0 0.827699 -2.101067 -0.525038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357536 0.000000 3 C 2.455003 1.456555 0.000000 4 C 2.838511 2.484390 1.447537 0.000000 5 C 2.426730 2.817300 2.491643 1.450329 0.000000 6 C 1.442862 2.434906 2.855406 2.450846 1.358301 7 H 1.090011 2.137962 3.454010 3.927784 3.392187 8 H 2.136521 1.088975 2.181892 3.458885 3.906165 9 C 3.702221 2.463816 1.381762 2.469220 3.765301 10 C 4.222844 3.762927 2.462014 1.388401 2.464282 11 H 3.428304 3.907333 3.464932 2.178657 1.090199 12 H 2.178597 3.397335 3.941821 3.449065 2.140435 13 S 4.709386 3.832256 2.848914 3.118999 4.196068 14 O 4.870948 4.223889 3.005451 2.574987 3.602647 15 O 4.466157 3.730638 3.267978 3.741147 4.486572 16 H 4.921848 4.220286 2.788120 2.176973 3.443336 17 H 4.861923 4.629707 3.447448 2.161940 2.709800 18 H 4.604959 3.441605 2.167432 2.795362 4.225601 19 H 4.048295 2.700162 2.150063 3.452568 4.630574 6 7 8 9 10 6 C 0.000000 7 H 2.177330 0.000000 8 H 3.434053 2.490408 0.000000 9 C 4.231166 4.597302 2.668325 0.000000 10 C 3.706108 5.311770 4.633469 2.874538 0.000000 11 H 2.136360 4.303680 4.996095 4.635341 2.667928 12 H 1.087171 2.466282 4.306249 5.316731 4.601254 13 S 4.870236 5.608680 4.204219 2.400000 2.993654 14 O 4.613369 5.888475 4.883284 2.913160 1.922488 15 O 4.812682 5.172029 3.954901 3.085414 4.022041 16 H 4.607544 6.003993 4.927343 2.704415 1.087044 17 H 4.057801 5.925733 5.573074 3.942594 1.085395 18 H 4.933389 5.555320 3.699442 1.080092 2.692675 19 H 4.866232 4.764406 2.449847 1.079979 3.950789 11 12 13 14 15 11 H 0.000000 12 H 2.493956 0.000000 13 S 4.778064 5.833643 0.000000 14 O 3.898806 5.517283 1.469733 0.000000 15 O 5.160722 5.673709 1.425243 2.625611 0.000000 16 H 3.702099 5.557022 3.066091 2.139171 4.319559 17 H 2.461536 4.776278 3.658873 2.318956 4.636024 18 H 4.932644 6.013963 2.599890 2.808665 3.659193 19 H 5.575498 5.926373 2.892906 3.765930 3.262414 16 17 18 19 16 H 0.000000 17 H 1.821306 0.000000 18 H 2.125536 3.724748 0.000000 19 H 3.735825 5.012428 1.797341 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584341 -1.062606 -0.271877 2 6 0 1.520775 -1.382191 0.508889 3 6 0 0.523637 -0.386990 0.878811 4 6 0 0.703864 0.960616 0.381978 5 6 0 1.837659 1.237074 -0.479147 6 6 0 2.750206 0.277275 -0.780854 7 1 0 3.335326 -1.806002 -0.539284 8 1 0 1.380465 -2.393585 0.887390 9 6 0 -0.623426 -0.761774 1.551902 10 6 0 -0.274188 1.924064 0.588950 11 1 0 1.938313 2.251534 -0.865505 12 1 0 3.612565 0.484953 -1.409463 13 16 0 -2.062851 -0.300846 -0.312394 14 8 0 -1.760986 1.137252 -0.341813 15 8 0 -1.763412 -1.322654 -1.259792 16 1 0 -0.922233 1.924570 1.461705 17 1 0 -0.263799 2.864774 0.047620 18 1 0 -1.214503 -0.070426 2.134367 19 1 0 -0.802529 -1.791875 1.822395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6669091 0.8092465 0.6980501 ********************************************************************** 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 -- -1.16753 -1.09720 -1.08172 -1.01150 -0.98490 Alpha occ. eigenvalues -- -0.89922 -0.84481 -0.77221 -0.75481 -0.71312 Alpha occ. eigenvalues -- -0.63045 -0.60811 -0.58738 -0.57296 -0.54828 Alpha occ. eigenvalues -- -0.53599 -0.52317 -0.51603 -0.50978 -0.49425 Alpha occ. eigenvalues -- -0.47725 -0.45528 -0.44598 -0.43170 -0.42810 Alpha occ. eigenvalues -- -0.39494 -0.37135 -0.34419 -0.30418 Alpha virt. eigenvalues -- -0.02891 -0.01694 0.01775 0.03252 0.04669 Alpha virt. eigenvalues -- 0.09386 0.10181 0.14631 0.14749 0.16629 Alpha virt. eigenvalues -- 0.17456 0.18292 0.18777 0.19567 0.20599 Alpha virt. eigenvalues -- 0.20861 0.21084 0.21645 0.21842 0.22644 Alpha virt. eigenvalues -- 0.22972 0.23113 0.23920 0.27144 0.28154 Alpha virt. eigenvalues -- 0.28708 0.29373 0.32333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205240 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226061 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 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.555475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.029816 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846863 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 4.820293 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.627188 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.605129 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856973 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831217 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 0.828187 Mulliken charges: 1 1 C -0.051544 2 C -0.252421 3 C 0.211385 4 C -0.205240 5 C -0.058684 6 C -0.226061 7 H 0.140087 8 H 0.160724 9 C -0.555475 10 C -0.029816 11 H 0.138930 12 H 0.153137 13 S 1.179707 14 O -0.627188 15 O -0.605129 16 H 0.143027 17 H 0.143964 18 H 0.168783 19 H 0.171813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088543 2 C -0.091697 3 C 0.211385 4 C -0.205240 5 C 0.080246 6 C -0.072924 9 C -0.214879 10 C 0.257176 13 S 1.179707 14 O -0.627188 15 O -0.605129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2311 Y= 1.6666 Z= 2.2581 Tot= 2.8160 N-N= 3.416582546081D+02 E-N=-6.119113306125D+02 KE=-3.440356591287D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|21-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-3.1126222292,-1.1727861837,-0.49578 32118|C,-1.8203046848,-1.5771855052,-0.5921183961|C,-0.7250857466,-0.6 178043168,-0.6325542933|C,-1.0616918823,0.7883813058,-0.5639771081|C,- 2.4559572242,1.1622987803,-0.4237447799|C,-3.4427881673,0.2290723139,- 0.4084123107|H,-3.9318465902,-1.8915413796,-0.4761380831|H,-1.56056101 89,-2.6333568836,-0.6459879111|C,0.5864699106,-1.050131999,-0.58584309 3|C,-0.0626145837,1.7476718284,-0.4677321252|H,-2.6845552775,2.2253375 517,-0.3448456286|H,-4.490754749,0.5057399517,-0.3237825088|S,0.976408 866,-0.1476333755,1.6035503805|O,0.7608922487,1.2479246214,1.196013147 4|O,0.2153421267,-0.9785054161,2.476331583|H,0.9234693455,1.6141202596 ,-0.9053010649|H,-0.2894979982,2.7743400551,-0.1983665892|H,1.41401786 38,-0.4537286674,-0.9409009166|H,0.8276992507,-2.1010671711,-0.5250377 707||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0055909|RMSD=7.209e-009| RMSF=2.702e-003|Dipole=0.533866,0.4719858,-0.8483275|PG=C01 [X(C8H8O2S 1)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 5 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:29:56 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 optimisation pre ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1126222292,-1.1727861837,-0.4957832118 C,0,-1.8203046848,-1.5771855052,-0.5921183961 C,0,-0.7250857466,-0.6178043168,-0.6325542933 C,0,-1.0616918823,0.7883813058,-0.5639771081 C,0,-2.4559572242,1.1622987803,-0.4237447799 C,0,-3.4427881673,0.2290723139,-0.4084123107 H,0,-3.9318465902,-1.8915413796,-0.4761380831 H,0,-1.5605610189,-2.6333568836,-0.6459879111 C,0,0.5864699106,-1.050131999,-0.585843093 C,0,-0.0626145837,1.7476718284,-0.4677321252 H,0,-2.6845552775,2.2253375517,-0.3448456286 H,0,-4.490754749,0.5057399517,-0.3237825088 S,0,0.976408866,-0.1476333755,1.6035503805 O,0,0.7608922487,1.2479246214,1.1960131474 O,0,0.2153421267,-0.9785054161,2.476331583 H,0,0.9234693455,1.6141202596,-0.9053010649 H,0,-0.2894979982,2.7743400551,-0.1983665892 H,0,1.4140178638,-0.4537286674,-0.9409009166 H,0,0.8276992507,-2.1010671711,-0.5250377707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3575 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4429 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4566 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4475 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4503 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3583 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.4 frozen, calculate D2E/DX2 analyt! ! R14 R(9,18) 1.0801 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.08 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.9225 frozen, calculate D2E/DX2 analyt! ! R17 R(10,16) 1.087 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4697 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4252 calculate D2E/DX2 analytically ! ! R21 R(14,16) 2.1392 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7676 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.3534 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.878 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4369 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2981 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.2646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.625 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4441 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.538 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5927 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.474 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.46 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4929 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3851 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.1166 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0396 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.1994 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.7594 calculate D2E/DX2 analytically ! ! A19 A(3,9,18) 122.9136 calculate D2E/DX2 analytically ! ! A20 A(3,9,19) 121.2241 calculate D2E/DX2 analytically ! ! A21 A(18,9,19) 112.625 calculate D2E/DX2 analytically ! ! A22 A(4,10,14) 100.8725 calculate D2E/DX2 analytically ! ! A23 A(4,10,16) 122.6813 calculate D2E/DX2 analytically ! ! A24 A(4,10,17) 121.3547 calculate D2E/DX2 analytically ! ! A25 A(14,10,17) 96.9297 calculate D2E/DX2 analytically ! ! A26 A(16,10,17) 113.9367 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 130.1692 calculate D2E/DX2 analytically ! ! A28 A(10,14,13) 123.3402 calculate D2E/DX2 analytically ! ! A29 A(13,14,16) 115.0735 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9987 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2258 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.3514 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4241 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0873 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.4641 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7491 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.1977 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1033 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 173.0183 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8875 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -7.1975 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.62 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 173.7629 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -171.2129 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.9301 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,18) 158.549 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,19) 0.3859 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,18) -28.8177 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,19) 173.0192 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.5766 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 178.2633 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -174.7207 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 6.1192 calculate D2E/DX2 analytically ! ! D25 D(3,4,10,14) -61.2741 calculate D2E/DX2 analytically ! ! D26 D(3,4,10,16) 30.785 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,17) -166.3975 calculate D2E/DX2 analytically ! ! D28 D(5,4,10,14) 110.7216 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,16) -157.2194 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,17) 5.5981 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.7263 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -178.7387 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.1449 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.3902 calculate D2E/DX2 analytically ! ! D35 D(4,10,14,13) 39.2876 calculate D2E/DX2 analytically ! ! D36 D(17,10,14,13) 163.1423 calculate D2E/DX2 analytically ! ! D37 D(15,13,14,10) -98.852 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,16) -132.6077 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 -3.112622 -1.172786 -0.495783 2 6 0 -1.820305 -1.577186 -0.592118 3 6 0 -0.725086 -0.617804 -0.632554 4 6 0 -1.061692 0.788381 -0.563977 5 6 0 -2.455957 1.162299 -0.423745 6 6 0 -3.442788 0.229072 -0.408412 7 1 0 -3.931847 -1.891541 -0.476138 8 1 0 -1.560561 -2.633357 -0.645988 9 6 0 0.586470 -1.050132 -0.585843 10 6 0 -0.062615 1.747672 -0.467732 11 1 0 -2.684555 2.225338 -0.344846 12 1 0 -4.490755 0.505740 -0.323783 13 16 0 0.976409 -0.147633 1.603550 14 8 0 0.760892 1.247925 1.196013 15 8 0 0.215342 -0.978505 2.476332 16 1 0 0.923469 1.614120 -0.905301 17 1 0 -0.289498 2.774340 -0.198367 18 1 0 1.414018 -0.453729 -0.940901 19 1 0 0.827699 -2.101067 -0.525038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357536 0.000000 3 C 2.455003 1.456555 0.000000 4 C 2.838511 2.484390 1.447537 0.000000 5 C 2.426730 2.817300 2.491643 1.450329 0.000000 6 C 1.442862 2.434906 2.855406 2.450846 1.358301 7 H 1.090011 2.137962 3.454010 3.927784 3.392187 8 H 2.136521 1.088975 2.181892 3.458885 3.906165 9 C 3.702221 2.463816 1.381762 2.469220 3.765301 10 C 4.222844 3.762927 2.462014 1.388401 2.464282 11 H 3.428304 3.907333 3.464932 2.178657 1.090199 12 H 2.178597 3.397335 3.941821 3.449065 2.140435 13 S 4.709386 3.832256 2.848914 3.118999 4.196068 14 O 4.870948 4.223889 3.005451 2.574987 3.602647 15 O 4.466157 3.730638 3.267978 3.741147 4.486572 16 H 4.921848 4.220286 2.788120 2.176973 3.443336 17 H 4.861923 4.629707 3.447448 2.161940 2.709800 18 H 4.604959 3.441605 2.167432 2.795362 4.225601 19 H 4.048295 2.700162 2.150063 3.452568 4.630574 6 7 8 9 10 6 C 0.000000 7 H 2.177330 0.000000 8 H 3.434053 2.490408 0.000000 9 C 4.231166 4.597302 2.668325 0.000000 10 C 3.706108 5.311770 4.633469 2.874538 0.000000 11 H 2.136360 4.303680 4.996095 4.635341 2.667928 12 H 1.087171 2.466282 4.306249 5.316731 4.601254 13 S 4.870236 5.608680 4.204219 2.400000 2.993654 14 O 4.613369 5.888475 4.883284 2.913160 1.922488 15 O 4.812682 5.172029 3.954901 3.085414 4.022041 16 H 4.607544 6.003993 4.927343 2.704415 1.087044 17 H 4.057801 5.925733 5.573074 3.942594 1.085395 18 H 4.933389 5.555320 3.699442 1.080092 2.692675 19 H 4.866232 4.764406 2.449847 1.079979 3.950789 11 12 13 14 15 11 H 0.000000 12 H 2.493956 0.000000 13 S 4.778064 5.833643 0.000000 14 O 3.898806 5.517283 1.469733 0.000000 15 O 5.160722 5.673709 1.425243 2.625611 0.000000 16 H 3.702099 5.557022 3.066091 2.139171 4.319559 17 H 2.461536 4.776278 3.658873 2.318956 4.636024 18 H 4.932644 6.013963 2.599890 2.808665 3.659193 19 H 5.575498 5.926373 2.892906 3.765930 3.262414 16 17 18 19 16 H 0.000000 17 H 1.821306 0.000000 18 H 2.125536 3.724748 0.000000 19 H 3.735825 5.012428 1.797341 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584341 -1.062606 -0.271877 2 6 0 1.520775 -1.382191 0.508889 3 6 0 0.523637 -0.386990 0.878811 4 6 0 0.703864 0.960616 0.381978 5 6 0 1.837659 1.237074 -0.479147 6 6 0 2.750206 0.277275 -0.780854 7 1 0 3.335326 -1.806002 -0.539284 8 1 0 1.380465 -2.393585 0.887390 9 6 0 -0.623426 -0.761774 1.551902 10 6 0 -0.274188 1.924064 0.588950 11 1 0 1.938313 2.251534 -0.865505 12 1 0 3.612565 0.484953 -1.409463 13 16 0 -2.062851 -0.300846 -0.312394 14 8 0 -1.760986 1.137252 -0.341813 15 8 0 -1.763412 -1.322654 -1.259792 16 1 0 -0.922233 1.924570 1.461705 17 1 0 -0.263799 2.864774 0.047620 18 1 0 -1.214503 -0.070426 2.134367 19 1 0 -0.802529 -1.791875 1.822395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6669091 0.8092465 0.6980501 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 341.6582546081 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 optimisation pre ts.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) = -0.559093000300E-02 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9998 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=3.00D-01 Max=4.93D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.26D-02 Max=7.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.59D-02 Max=2.79D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.16D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.33D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.86D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.09D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=2.65D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 28 RMS=7.34D-07 Max=7.93D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.45D-07 Max=8.61D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.75D-08 Max=1.78D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.21D-09 Max=4.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.42 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 -- -1.16753 -1.09720 -1.08172 -1.01150 -0.98490 Alpha occ. eigenvalues -- -0.89922 -0.84481 -0.77221 -0.75481 -0.71312 Alpha occ. eigenvalues -- -0.63045 -0.60811 -0.58738 -0.57296 -0.54828 Alpha occ. eigenvalues -- -0.53599 -0.52317 -0.51603 -0.50978 -0.49425 Alpha occ. eigenvalues -- -0.47725 -0.45528 -0.44598 -0.43170 -0.42810 Alpha occ. eigenvalues -- -0.39494 -0.37135 -0.34419 -0.30418 Alpha virt. eigenvalues -- -0.02891 -0.01694 0.01775 0.03252 0.04669 Alpha virt. eigenvalues -- 0.09386 0.10181 0.14631 0.14749 0.16629 Alpha virt. eigenvalues -- 0.17456 0.18292 0.18777 0.19567 0.20599 Alpha virt. eigenvalues -- 0.20861 0.21084 0.21645 0.21842 0.22644 Alpha virt. eigenvalues -- 0.22972 0.23113 0.23920 0.27144 0.28154 Alpha virt. eigenvalues -- 0.28708 0.29373 0.32333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205240 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.058684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226061 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 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.555475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.029816 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846863 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 4.820293 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.627188 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.605129 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856973 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831217 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 0.828187 Mulliken charges: 1 1 C -0.051544 2 C -0.252421 3 C 0.211385 4 C -0.205240 5 C -0.058684 6 C -0.226061 7 H 0.140087 8 H 0.160724 9 C -0.555475 10 C -0.029816 11 H 0.138930 12 H 0.153137 13 S 1.179707 14 O -0.627188 15 O -0.605129 16 H 0.143027 17 H 0.143964 18 H 0.168783 19 H 0.171813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088543 2 C -0.091697 3 C 0.211385 4 C -0.205240 5 C 0.080246 6 C -0.072924 9 C -0.214879 10 C 0.257176 13 S 1.179707 14 O -0.627188 15 O -0.605129 APT charges: 1 1 C 0.120790 2 C -0.394341 3 C 0.464996 4 C -0.491841 5 C 0.058154 6 C -0.443715 7 H 0.168516 8 H 0.181513 9 C -0.848911 10 C 0.209939 11 H 0.154154 12 H 0.196162 13 S 1.130803 14 O -0.596261 15 O -0.593166 16 H 0.116897 17 H 0.169834 18 H 0.182526 19 H 0.213941 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.289307 2 C -0.212828 3 C 0.464996 4 C -0.491841 5 C 0.212307 6 C -0.247553 9 C -0.452445 10 C 0.496670 13 S 1.130803 14 O -0.596261 15 O -0.593166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2311 Y= 1.6666 Z= 2.2581 Tot= 2.8160 N-N= 3.416582546081D+02 E-N=-6.119113306072D+02 KE=-3.440356591187D+01 Exact polarizability: 135.956 -1.438 121.581 -12.060 -3.270 67.724 Approx polarizability: 105.150 -3.030 121.896 -14.973 2.016 57.708 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 --- -532.0707 -0.0628 -0.0294 0.0032 10.4362 27.0862 Low frequencies --- 35.6815 70.0765 91.0333 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 62.7924342 13.3430968 48.8726254 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 -- -532.0706 69.6795 90.6509 Red. masses -- 8.9891 7.8840 5.0112 Frc consts -- 1.4994 0.0226 0.0243 IR Inten -- 32.4393 1.9906 0.5099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.14 0.07 0.03 0.19 0.04 0.19 2 6 0.02 -0.03 -0.02 0.05 0.00 -0.12 0.20 0.02 0.19 3 6 -0.03 -0.03 0.08 0.04 -0.02 -0.10 0.06 -0.04 0.01 4 6 -0.01 0.09 0.05 0.06 0.00 -0.02 -0.01 -0.06 -0.07 5 6 0.04 0.00 -0.04 0.16 0.08 0.13 -0.08 -0.08 -0.16 6 6 -0.01 0.02 -0.02 0.21 0.12 0.18 0.02 -0.02 -0.03 7 1 0.01 0.00 -0.01 0.16 0.09 0.04 0.31 0.10 0.35 8 1 0.01 -0.03 -0.01 -0.01 -0.04 -0.25 0.31 0.07 0.34 9 6 0.25 -0.03 0.26 0.03 -0.04 -0.11 0.06 -0.08 -0.02 10 6 0.41 0.19 0.27 0.03 -0.02 -0.07 0.00 -0.06 -0.02 11 1 0.03 0.01 -0.04 0.20 0.11 0.23 -0.21 -0.13 -0.33 12 1 0.01 -0.03 -0.02 0.30 0.18 0.33 -0.02 -0.02 -0.09 13 16 -0.08 0.02 -0.13 -0.10 0.02 0.03 -0.07 0.03 -0.01 14 8 -0.32 -0.17 -0.18 0.07 -0.03 -0.13 -0.06 0.03 0.12 15 8 -0.03 -0.02 -0.01 -0.45 -0.16 0.13 -0.16 0.15 -0.17 16 1 -0.15 -0.09 -0.17 -0.02 -0.04 -0.11 0.09 -0.04 0.06 17 1 0.30 0.18 0.28 0.05 -0.01 -0.05 -0.04 -0.06 -0.02 18 1 -0.12 0.01 -0.15 0.07 -0.06 -0.05 -0.01 -0.10 -0.08 19 1 0.15 -0.02 0.23 0.03 -0.05 -0.16 0.10 -0.08 -0.01 4 5 6 A A A Frequencies -- 135.9878 186.3882 210.7335 Red. masses -- 7.1333 8.2238 4.7500 Frc consts -- 0.0777 0.1683 0.1243 IR Inten -- 6.6909 2.4096 50.3768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.06 -0.14 -0.05 -0.08 -0.01 -0.01 -0.07 2 6 0.08 0.03 0.14 -0.07 0.06 0.05 0.00 -0.06 -0.08 3 6 0.04 -0.01 0.15 0.03 0.14 0.10 0.05 -0.05 0.07 4 6 -0.02 -0.01 0.16 0.08 0.11 0.06 -0.08 -0.08 -0.05 5 6 -0.14 0.01 0.01 0.12 0.06 0.10 -0.03 -0.01 0.05 6 6 -0.21 0.01 -0.17 -0.01 -0.04 -0.01 0.05 0.04 0.10 7 1 -0.07 0.06 -0.13 -0.27 -0.14 -0.22 -0.05 -0.02 -0.18 8 1 0.22 0.06 0.27 -0.11 0.08 0.09 -0.04 -0.10 -0.19 9 6 0.03 -0.07 0.10 0.02 0.16 0.10 0.22 -0.01 0.34 10 6 -0.07 -0.05 0.15 0.03 0.10 -0.09 -0.18 -0.13 -0.18 11 1 -0.21 0.02 0.00 0.26 0.08 0.20 -0.03 0.01 0.10 12 1 -0.34 0.00 -0.36 -0.01 -0.10 -0.03 0.13 0.12 0.24 13 16 0.10 0.07 -0.12 0.09 -0.18 0.03 -0.02 0.05 -0.03 14 8 0.30 0.03 -0.17 0.04 -0.16 0.15 0.01 0.05 -0.05 15 8 -0.21 -0.14 0.03 -0.27 0.08 -0.37 0.02 0.09 -0.04 16 1 -0.08 -0.10 0.14 0.03 0.20 -0.08 -0.08 -0.02 -0.11 17 1 -0.04 0.00 0.23 -0.02 0.01 -0.23 -0.16 -0.16 -0.24 18 1 -0.07 -0.12 0.04 -0.01 0.20 0.02 0.17 0.05 0.21 19 1 0.04 -0.09 0.04 0.05 0.19 0.21 0.25 0.03 0.47 7 8 9 A A A Frequencies -- 255.6235 289.9664 320.6920 Red. masses -- 4.1947 12.0717 6.5973 Frc consts -- 0.1615 0.5980 0.3998 IR Inten -- 1.7339 88.2981 22.3845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.13 0.02 0.04 0.06 -0.03 -0.05 -0.03 2 6 0.16 0.04 0.16 -0.02 -0.03 -0.03 0.03 -0.01 0.06 3 6 0.10 0.01 0.10 -0.05 -0.06 -0.02 -0.01 -0.01 0.01 4 6 0.08 0.01 0.10 -0.05 -0.03 0.05 -0.09 0.00 0.00 5 6 0.14 0.04 0.17 -0.09 -0.01 -0.02 -0.01 -0.02 0.09 6 6 -0.03 -0.03 -0.11 -0.05 0.03 0.00 -0.04 -0.03 0.03 7 1 -0.13 -0.08 -0.29 0.11 0.10 0.14 -0.06 -0.06 -0.10 8 1 0.28 0.09 0.34 -0.01 -0.05 -0.09 0.08 0.02 0.14 9 6 0.00 -0.04 -0.09 -0.05 -0.12 -0.03 0.03 -0.22 -0.07 10 6 -0.03 -0.05 -0.11 0.06 0.04 0.02 -0.02 0.10 -0.16 11 1 0.27 0.10 0.38 -0.19 -0.03 -0.10 0.08 0.01 0.18 12 1 -0.11 -0.06 -0.23 -0.10 0.04 -0.06 -0.03 0.00 0.05 13 16 -0.15 0.01 0.01 0.04 -0.07 0.34 0.26 0.06 0.03 14 8 -0.07 0.00 -0.07 0.09 -0.06 -0.55 -0.31 0.14 0.00 15 8 0.08 0.05 0.03 0.02 0.32 -0.15 -0.11 -0.04 0.05 16 1 -0.09 0.01 -0.15 -0.23 -0.03 -0.21 -0.11 0.28 -0.23 17 1 -0.03 -0.11 -0.21 0.17 0.07 0.06 0.09 0.02 -0.31 18 1 -0.04 -0.09 -0.07 0.06 -0.20 0.19 -0.07 -0.40 0.05 19 1 -0.01 -0.07 -0.18 -0.02 -0.17 -0.13 0.11 -0.30 -0.28 10 11 12 A A A Frequencies -- 360.4501 423.2311 444.3502 Red. masses -- 3.0475 2.6960 2.4967 Frc consts -- 0.2333 0.2845 0.2905 IR Inten -- 27.5745 6.4442 4.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 -0.05 -0.10 0.01 0.11 0.00 0.15 2 6 0.05 -0.03 0.03 -0.05 0.06 0.04 -0.07 -0.03 -0.12 3 6 0.06 -0.01 -0.05 0.04 0.16 -0.03 0.00 0.02 -0.07 4 6 0.02 -0.01 -0.05 -0.01 0.15 -0.08 0.05 0.07 0.09 5 6 0.05 0.01 0.01 0.05 0.00 -0.07 0.07 0.02 0.10 6 6 0.01 -0.03 -0.01 0.03 -0.08 0.07 -0.10 -0.08 -0.13 7 1 0.01 -0.04 -0.05 -0.15 -0.17 -0.03 0.32 0.10 0.49 8 1 0.07 -0.01 0.10 -0.16 0.09 0.10 -0.17 -0.04 -0.19 9 6 -0.01 0.21 -0.03 0.13 -0.11 -0.04 0.07 0.00 0.03 10 6 -0.10 -0.17 0.15 -0.12 0.01 0.09 -0.08 -0.01 -0.03 11 1 0.10 0.03 0.07 0.14 -0.05 -0.15 0.14 0.02 0.14 12 1 0.02 -0.03 0.00 0.11 -0.13 0.16 -0.31 -0.18 -0.46 13 16 0.07 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 14 8 -0.15 0.05 -0.09 0.03 -0.01 -0.03 -0.02 0.01 0.01 15 8 -0.04 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 -0.48 0.17 -0.05 -0.26 0.15 -0.11 -0.01 -0.05 17 1 -0.23 -0.03 0.40 -0.31 0.10 0.27 -0.09 -0.01 -0.05 18 1 0.11 0.40 -0.11 -0.03 -0.38 0.09 0.13 -0.02 0.11 19 1 -0.16 0.29 0.15 0.37 -0.21 -0.23 0.08 -0.01 -0.02 13 14 15 A A A Frequencies -- 456.8601 502.4594 561.2325 Red. masses -- 3.0618 4.9068 6.6826 Frc consts -- 0.3765 0.7299 1.2402 IR Inten -- 10.2454 2.6990 2.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.09 0.17 0.05 0.24 -0.07 -0.15 2 6 -0.01 -0.03 -0.09 -0.14 0.14 0.00 0.10 0.30 -0.13 3 6 0.17 0.05 0.19 -0.12 0.04 0.17 -0.15 0.05 0.03 4 6 0.10 0.06 0.22 0.18 -0.07 -0.02 -0.16 0.03 0.07 5 6 -0.09 -0.07 -0.09 0.15 0.02 -0.10 -0.01 -0.34 0.10 6 6 0.03 0.00 0.07 0.16 0.06 -0.15 0.22 -0.10 -0.11 7 1 -0.04 -0.06 -0.16 -0.15 0.05 0.17 0.11 -0.22 -0.02 8 1 -0.24 -0.13 -0.42 -0.13 0.07 -0.17 0.13 0.31 -0.05 9 6 0.00 0.05 -0.08 -0.13 -0.11 0.11 -0.13 0.01 0.10 10 6 -0.04 -0.02 -0.02 0.05 -0.22 -0.03 -0.11 0.12 0.09 11 1 -0.33 -0.19 -0.46 0.02 0.03 -0.11 0.01 -0.31 0.12 12 1 0.00 0.03 0.04 0.14 -0.11 -0.21 0.16 0.16 -0.10 13 16 -0.01 0.00 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 14 8 -0.07 0.02 -0.02 -0.07 0.03 -0.01 0.00 0.01 -0.01 15 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.04 0.10 -0.02 0.12 -0.39 0.03 -0.14 0.13 0.07 17 1 -0.10 -0.12 -0.21 -0.10 -0.18 0.06 -0.04 0.13 0.12 18 1 0.03 0.02 -0.01 -0.24 -0.30 0.22 -0.13 0.02 0.10 19 1 -0.14 0.03 -0.27 -0.03 -0.19 -0.08 -0.10 0.02 0.16 16 17 18 A A A Frequencies -- 707.0183 719.9664 780.3974 Red. masses -- 1.4471 1.7949 1.1200 Frc consts -- 0.4262 0.5482 0.4019 IR Inten -- 2.0586 26.4773 27.8092 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 2 6 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.02 0.00 -0.03 3 6 0.06 0.02 0.11 -0.09 -0.03 -0.14 0.00 0.01 0.01 4 6 -0.07 -0.03 -0.09 0.10 0.06 0.14 0.02 0.01 0.02 5 6 0.01 0.00 0.03 0.01 0.00 -0.01 -0.02 -0.01 -0.03 6 6 -0.02 -0.01 -0.02 0.03 0.01 0.03 -0.02 -0.01 -0.03 7 1 -0.03 -0.02 -0.07 -0.08 -0.04 -0.09 0.16 0.07 0.25 8 1 -0.22 -0.11 -0.37 0.09 0.05 0.16 0.09 0.05 0.15 9 6 -0.02 -0.02 -0.06 0.01 -0.04 -0.01 0.00 0.00 -0.01 10 6 0.00 0.01 0.00 -0.03 -0.03 -0.03 0.01 -0.01 0.05 11 1 0.07 0.03 0.11 -0.19 -0.10 -0.32 0.15 0.07 0.23 12 1 -0.10 -0.03 -0.14 -0.02 -0.03 -0.05 0.18 0.09 0.28 13 16 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 14 8 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 -0.03 15 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.01 -0.04 0.01 -0.14 -0.01 -0.11 0.34 0.21 0.28 17 1 0.01 0.06 0.08 0.03 -0.04 -0.04 -0.36 -0.26 -0.40 18 1 -0.45 0.01 -0.52 -0.26 0.07 -0.40 -0.13 0.00 -0.15 19 1 0.27 0.05 0.40 0.32 0.06 0.58 0.09 0.01 0.11 19 20 21 A A A Frequencies -- 806.2959 823.0790 829.4008 Red. masses -- 2.2895 2.8620 2.1196 Frc consts -- 0.8769 1.1423 0.8591 IR Inten -- 15.4581 21.4444 69.5147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.16 -0.14 -0.02 -0.05 0.08 0.05 2 6 0.00 0.01 0.05 0.07 0.11 -0.04 0.00 -0.07 0.06 3 6 0.01 0.00 -0.06 -0.09 0.01 -0.01 -0.01 -0.05 -0.05 4 6 0.00 -0.04 -0.02 0.04 -0.01 -0.06 -0.06 0.03 -0.02 5 6 0.01 -0.01 0.05 0.01 0.15 0.00 0.05 -0.05 0.03 6 6 0.03 0.01 0.02 -0.13 -0.03 0.15 0.12 0.04 -0.03 7 1 -0.22 -0.07 -0.25 -0.02 -0.17 -0.37 -0.26 -0.04 -0.26 8 1 -0.13 -0.05 -0.18 -0.09 0.09 -0.12 -0.04 -0.13 -0.12 9 6 0.02 -0.01 0.01 -0.09 -0.01 0.07 0.03 -0.01 -0.02 10 6 0.03 0.04 0.06 0.07 -0.05 -0.01 -0.05 0.05 0.04 11 1 -0.12 -0.06 -0.10 -0.04 0.05 -0.24 -0.09 -0.09 -0.11 12 1 -0.19 -0.09 -0.31 -0.38 -0.08 -0.24 -0.12 -0.13 -0.40 13 16 -0.04 -0.06 0.01 0.02 0.02 -0.01 0.03 0.04 -0.01 14 8 -0.02 0.20 -0.05 -0.01 -0.06 -0.01 0.00 -0.13 0.00 15 8 0.01 -0.10 -0.08 -0.01 0.03 0.02 -0.01 0.06 0.05 16 1 0.43 0.30 0.34 0.30 -0.08 0.16 0.11 0.13 0.16 17 1 0.02 -0.05 -0.12 -0.32 -0.19 -0.25 -0.48 -0.17 -0.33 18 1 0.19 -0.03 0.19 -0.09 -0.07 0.12 0.12 0.11 -0.06 19 1 0.23 0.00 0.19 -0.14 -0.03 -0.06 -0.23 0.02 -0.14 22 23 24 A A A Frequencies -- 881.2257 895.7864 949.0274 Red. masses -- 3.5975 1.4888 1.4914 Frc consts -- 1.6460 0.7039 0.7914 IR Inten -- 4.8360 2.3454 4.0594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 -0.03 -0.01 -0.05 0.04 -0.02 0.02 2 6 -0.08 0.19 0.00 -0.06 -0.05 -0.09 0.01 -0.07 -0.02 3 6 0.04 0.10 -0.09 0.04 0.02 0.07 -0.02 0.02 -0.01 4 6 -0.01 -0.14 0.00 -0.03 -0.02 -0.05 -0.02 -0.01 0.00 5 6 -0.12 -0.13 0.12 0.04 0.01 0.08 0.02 0.04 -0.08 6 6 -0.04 0.00 0.05 0.04 0.02 0.06 0.05 0.02 0.01 7 1 -0.20 -0.10 0.03 0.19 0.10 0.27 -0.04 -0.03 -0.19 8 1 -0.20 0.22 0.05 0.34 0.13 0.51 0.10 -0.03 0.12 9 6 0.14 0.11 -0.10 0.00 0.02 0.00 -0.04 0.09 0.03 10 6 0.10 -0.17 0.01 0.01 0.01 -0.01 -0.06 -0.04 0.09 11 1 -0.22 -0.08 0.20 -0.27 -0.13 -0.36 0.18 0.10 0.16 12 1 -0.17 0.13 -0.07 -0.22 -0.07 -0.33 -0.05 -0.11 -0.17 13 16 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 -0.01 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.04 -0.07 0.09 -0.04 0.06 -0.28 0.44 -0.12 17 1 0.35 -0.27 -0.18 -0.05 0.03 0.03 0.34 -0.16 -0.18 18 1 0.06 -0.07 0.00 -0.16 -0.07 -0.07 -0.33 -0.29 0.12 19 1 0.44 0.01 -0.21 0.06 -0.01 -0.08 0.27 -0.05 -0.18 25 26 27 A A A Frequencies -- 960.4677 963.7492 984.4399 Red. masses -- 1.5209 1.5456 1.6709 Frc consts -- 0.8267 0.8458 0.9541 IR Inten -- 1.1254 4.8924 1.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.03 0.04 0.04 -0.08 -0.04 -0.13 2 6 -0.06 0.04 -0.07 0.01 -0.08 -0.01 0.06 0.01 0.09 3 6 0.03 -0.01 0.03 -0.03 0.00 -0.03 -0.01 0.00 -0.02 4 6 0.01 0.01 0.02 0.04 0.02 0.04 0.02 0.01 0.02 5 6 -0.06 -0.02 -0.10 -0.07 -0.08 0.00 -0.05 -0.03 -0.06 6 6 0.03 0.01 0.08 0.00 0.02 0.00 0.07 0.03 0.10 7 1 -0.18 -0.11 -0.15 -0.09 0.04 -0.30 0.36 0.18 0.50 8 1 0.16 0.15 0.31 0.14 -0.06 0.08 -0.19 -0.11 -0.33 9 6 0.03 -0.08 -0.02 -0.02 0.08 0.03 -0.02 0.01 0.00 10 6 0.00 0.00 -0.01 0.05 0.04 -0.09 0.01 0.01 -0.01 11 1 0.33 0.14 0.43 0.07 0.02 0.29 0.16 0.07 0.25 12 1 -0.22 -0.14 -0.31 -0.06 0.14 -0.04 -0.26 -0.09 -0.39 13 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.05 -0.04 0.23 -0.43 0.09 0.01 -0.06 0.00 17 1 0.02 0.02 0.03 -0.32 0.18 0.20 -0.05 0.02 0.02 18 1 0.20 0.26 -0.20 -0.30 -0.27 0.11 0.03 -0.07 0.13 19 1 -0.30 0.05 0.13 0.29 -0.05 -0.17 0.12 0.00 0.05 28 29 30 A A A Frequencies -- 1014.3547 1078.7403 1110.6828 Red. masses -- 1.3506 1.3493 1.7611 Frc consts -- 0.8188 0.9251 1.2800 IR Inten -- 125.6240 12.5746 6.2740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.16 -0.01 2 6 0.01 0.03 0.03 0.00 0.00 0.00 0.03 0.06 -0.03 3 6 -0.03 -0.01 -0.05 0.00 0.00 0.01 0.01 -0.05 0.00 4 6 0.00 0.00 0.01 -0.02 0.00 -0.03 0.02 0.03 -0.02 5 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.08 -0.12 0.09 7 1 0.02 0.00 0.07 0.00 0.00 0.00 0.04 0.26 -0.10 8 1 -0.11 -0.01 -0.11 0.00 0.00 -0.01 0.52 -0.11 -0.31 9 6 0.09 0.02 0.08 0.00 0.01 -0.02 0.00 0.02 0.01 10 6 0.00 -0.02 -0.01 0.08 0.02 0.05 -0.01 0.00 0.02 11 1 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 0.48 -0.21 -0.27 12 1 -0.02 0.01 -0.02 -0.01 0.04 0.00 -0.01 -0.31 0.10 13 16 0.00 -0.02 0.02 -0.01 0.02 0.03 0.00 0.00 0.00 14 8 0.02 0.06 0.00 0.03 0.05 0.03 0.00 0.00 0.00 15 8 0.01 -0.03 -0.02 0.02 -0.07 -0.06 0.00 0.01 0.01 16 1 0.02 0.01 0.01 -0.55 -0.32 -0.40 -0.04 0.04 -0.02 17 1 0.02 -0.02 -0.01 -0.43 -0.24 -0.40 0.04 -0.02 -0.03 18 1 -0.45 0.06 -0.53 0.03 -0.01 0.04 -0.05 -0.03 0.00 19 1 -0.41 -0.05 -0.53 0.06 0.00 0.03 0.05 -0.01 -0.04 31 32 33 A A A Frequencies -- 1168.2142 1173.3881 1194.3402 Red. masses -- 1.6291 3.9343 1.0624 Frc consts -- 1.3099 3.1915 0.8929 IR Inten -- 36.5552 188.8863 2.2448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.06 -0.02 -0.01 -0.04 0.01 -0.02 -0.01 0.01 3 6 0.02 -0.08 0.00 -0.02 0.06 0.01 0.01 -0.04 0.00 4 6 -0.04 -0.05 0.06 0.01 0.05 -0.02 0.02 0.03 -0.02 5 6 0.00 0.07 -0.03 0.01 -0.06 0.02 -0.01 0.02 0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.28 -0.40 0.30 0.25 0.37 -0.27 -0.31 -0.44 0.33 8 1 0.28 -0.04 -0.16 -0.21 0.04 0.15 0.22 -0.09 -0.12 9 6 0.01 0.04 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 0.00 10 6 -0.02 0.03 -0.03 -0.04 -0.07 -0.02 -0.01 0.00 0.01 11 1 -0.27 0.14 0.14 0.28 -0.14 -0.14 0.25 -0.06 -0.15 12 1 0.17 -0.53 0.05 -0.11 0.36 -0.03 -0.19 0.63 -0.07 13 16 0.00 0.06 0.03 -0.01 0.17 0.09 0.00 0.00 0.00 14 8 -0.01 -0.05 0.00 -0.03 -0.14 0.00 0.00 0.00 0.00 15 8 0.02 -0.07 -0.06 0.06 -0.21 -0.19 0.00 0.00 0.00 16 1 0.09 0.00 0.06 0.24 0.17 0.17 -0.01 0.05 0.00 17 1 -0.11 0.10 0.12 0.27 0.01 0.11 0.03 0.00 0.00 18 1 -0.04 -0.04 0.01 0.04 0.04 -0.02 -0.03 -0.03 0.02 19 1 0.17 -0.02 -0.07 -0.11 0.02 0.12 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1274.7639 1309.8870 1317.5653 Red. masses -- 1.3073 1.1580 1.2071 Frc consts -- 1.2516 1.1706 1.2347 IR Inten -- 1.2503 19.3483 34.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.00 0.03 -0.01 -0.01 0.03 0.00 2 6 -0.01 -0.03 0.02 0.03 -0.03 -0.01 -0.01 0.03 0.00 3 6 -0.05 0.10 0.01 0.04 0.04 -0.03 0.05 -0.05 -0.02 4 6 0.04 0.06 -0.05 0.01 0.05 -0.03 0.06 -0.02 -0.03 5 6 0.01 -0.03 0.00 -0.03 -0.02 0.03 0.02 -0.01 -0.01 6 6 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.01 -0.06 0.03 7 1 0.07 0.07 -0.06 -0.12 -0.15 0.12 0.02 0.08 -0.04 8 1 0.59 -0.23 -0.31 -0.03 0.00 0.02 -0.11 0.06 0.05 9 6 0.00 -0.03 0.00 0.02 0.00 -0.01 0.02 0.01 -0.01 10 6 0.00 -0.03 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 11 1 -0.53 0.14 0.31 -0.08 0.00 0.05 -0.23 0.06 0.14 12 1 -0.05 0.12 0.00 0.05 -0.18 0.02 -0.07 0.14 0.00 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 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.07 -0.01 0.07 -0.24 0.05 -0.18 0.54 -0.15 17 1 0.10 -0.04 -0.03 0.27 -0.11 -0.19 -0.43 0.19 0.33 18 1 0.10 0.13 -0.06 -0.25 -0.43 0.23 -0.16 -0.26 0.12 19 1 -0.05 -0.01 0.01 -0.50 0.19 0.35 -0.22 0.09 0.16 37 38 39 A A A Frequencies -- 1364.4451 1379.0291 1456.2104 Red. masses -- 2.0578 2.0400 6.0501 Frc consts -- 2.2572 2.2857 7.5590 IR Inten -- 8.8267 24.0977 10.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 0.02 0.14 -0.05 -0.05 0.18 -0.02 2 6 0.08 -0.11 -0.02 0.05 -0.03 -0.03 0.21 -0.13 -0.10 3 6 -0.06 0.12 0.01 0.05 -0.06 -0.01 -0.14 0.27 0.01 4 6 0.04 0.06 -0.06 0.10 0.06 -0.08 -0.22 -0.19 0.20 5 6 -0.09 -0.05 0.08 0.01 -0.03 0.00 0.24 0.01 -0.17 6 6 -0.03 0.09 -0.01 -0.03 -0.11 0.05 -0.08 -0.16 0.10 7 1 -0.22 -0.33 0.24 -0.15 -0.12 0.13 -0.27 -0.19 0.24 8 1 -0.10 -0.02 0.07 -0.43 0.14 0.23 -0.16 0.05 0.09 9 6 -0.04 -0.04 0.02 -0.09 -0.03 0.07 0.06 0.00 -0.05 10 6 0.07 -0.10 -0.01 -0.06 0.06 0.04 0.04 -0.02 -0.03 11 1 0.20 -0.12 -0.09 -0.41 0.11 0.24 -0.13 0.06 0.06 12 1 0.13 -0.44 0.05 -0.06 0.04 0.03 -0.21 0.42 0.01 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 0.42 -0.13 -0.02 -0.14 0.04 0.06 -0.10 0.03 17 1 -0.25 0.06 0.24 0.24 -0.06 -0.18 -0.16 0.01 0.09 18 1 0.12 0.21 -0.07 0.06 0.25 -0.13 0.06 0.01 0.02 19 1 0.06 -0.06 -0.05 0.28 -0.17 -0.20 -0.16 0.10 0.08 40 41 42 A A A Frequencies -- 1529.9280 1610.9129 1628.2402 Red. masses -- 7.1655 9.5148 9.9490 Frc consts -- 9.8818 14.5476 15.5405 IR Inten -- 108.7837 124.3113 27.5424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.05 0.00 0.03 -0.01 0.31 0.22 -0.26 2 6 0.10 0.04 -0.07 -0.09 0.02 0.05 -0.26 -0.13 0.21 3 6 -0.16 -0.30 0.17 0.42 0.10 -0.26 -0.25 0.00 0.14 4 6 -0.22 0.44 -0.01 -0.35 0.19 0.14 -0.04 0.02 0.02 5 6 0.11 -0.07 -0.04 -0.07 0.13 0.01 -0.24 0.27 0.07 6 6 -0.03 0.02 0.02 0.14 -0.18 -0.04 0.21 -0.37 -0.02 7 1 -0.04 0.02 0.01 0.08 0.12 -0.08 0.16 -0.05 -0.09 8 1 -0.26 0.13 0.11 0.14 -0.06 -0.06 -0.08 -0.15 0.09 9 6 0.10 0.09 -0.13 -0.29 -0.10 0.21 0.20 0.05 -0.13 10 6 0.12 -0.25 -0.07 0.23 -0.22 -0.07 0.05 -0.05 -0.02 11 1 -0.30 0.07 0.16 -0.05 0.10 -0.01 -0.01 0.17 -0.06 12 1 -0.05 0.09 0.00 0.06 0.10 -0.07 0.16 -0.11 -0.07 13 16 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.04 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.25 0.12 0.02 0.14 0.04 -0.11 0.03 0.00 -0.03 17 1 0.14 -0.14 0.04 -0.10 -0.10 0.13 0.00 -0.02 0.02 18 1 0.12 -0.11 0.16 -0.16 0.15 0.00 0.11 -0.08 -0.04 19 1 0.20 0.05 -0.01 0.00 -0.17 -0.01 -0.03 0.12 0.02 43 44 45 A A A Frequencies -- 1722.5153 2703.5379 2724.2705 Red. masses -- 9.6419 1.0962 1.0958 Frc consts -- 16.8554 4.7207 4.7914 IR Inten -- 52.7795 37.7354 49.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.11 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.38 -0.04 0.25 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.26 0.08 0.00 0.00 0.00 0.02 -0.02 -0.01 8 1 0.05 -0.18 0.02 0.00 0.00 0.00 0.01 0.07 -0.03 9 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.08 0.02 10 6 0.01 -0.02 0.00 -0.04 -0.04 0.07 0.00 0.00 0.00 11 1 -0.10 -0.12 0.09 0.00 -0.04 0.01 0.00 0.01 0.00 12 1 -0.05 -0.24 0.11 0.01 0.00 -0.01 -0.01 0.00 0.00 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 0.02 -0.01 0.02 0.49 -0.04 -0.64 0.00 0.00 -0.01 17 1 -0.01 -0.01 0.01 -0.02 0.52 -0.26 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.45 -0.47 -0.44 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.14 -0.56 0.17 46 47 48 A A A Frequencies -- 2745.3820 2748.1900 2753.2219 Red. masses -- 1.0703 1.0694 1.0525 Frc consts -- 4.7527 4.7588 4.7005 IR Inten -- 49.0816 37.0684 148.4447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.04 -0.03 -0.01 0.01 0.00 0.00 2 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 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 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 7 1 0.38 -0.37 -0.14 -0.44 0.43 0.16 -0.07 0.07 0.03 8 1 0.05 0.34 -0.13 -0.04 -0.30 0.11 0.00 -0.04 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 11 1 0.06 0.60 -0.23 0.06 0.62 -0.24 0.01 0.09 -0.04 12 1 -0.29 -0.07 0.21 -0.06 -0.02 0.04 -0.11 -0.03 0.08 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 0.00 -0.04 0.07 0.00 -0.09 -0.33 -0.01 0.46 17 1 0.00 -0.01 0.01 0.00 -0.10 0.06 0.01 0.68 -0.39 18 1 -0.02 0.02 0.02 0.01 -0.02 -0.01 0.03 -0.04 -0.03 19 1 0.01 0.03 -0.01 0.00 -0.02 0.01 0.01 0.06 -0.01 49 50 51 A A A Frequencies -- 2758.2027 2767.0268 2781.4719 Red. masses -- 1.0725 1.0778 1.0516 Frc consts -- 4.8071 4.8622 4.7932 IR Inten -- 120.2071 181.1995 163.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 0.00 0.02 -0.01 0.00 -0.01 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 -0.02 0.01 0.00 0.00 0.00 6 6 -0.03 -0.01 0.02 -0.05 -0.01 0.04 0.00 0.00 0.00 7 1 -0.25 0.25 0.09 0.25 -0.24 -0.09 -0.05 0.05 0.02 8 1 0.11 0.74 -0.28 -0.04 -0.28 0.11 0.02 0.11 -0.04 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.04 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 0.09 -0.04 0.03 0.29 -0.11 0.00 -0.04 0.02 12 1 0.35 0.08 -0.25 0.64 0.15 -0.46 -0.05 -0.01 0.04 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 -0.02 0.00 0.02 -0.03 0.00 0.05 0.03 0.00 -0.04 17 1 0.00 0.04 -0.02 0.00 0.08 -0.04 0.00 -0.06 0.04 18 1 -0.05 0.06 0.05 0.06 -0.06 -0.05 0.33 -0.39 -0.32 19 1 -0.01 -0.04 0.01 0.02 0.10 -0.03 0.14 0.74 -0.19 ------------------- - 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 -- 1082.687272230.150072585.40349 X 0.99947 -0.01436 -0.02926 Y 0.01316 0.99908 -0.04076 Z 0.02982 0.04036 0.99874 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08000 0.03884 0.03350 Rotational constants (GHZ): 1.66691 0.80925 0.69805 1 imaginary frequencies ignored. Zero-point vibrational energy 346460.5 (Joules/Mol) 82.80606 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.25 130.43 195.66 268.17 303.20 (Kelvin) 367.78 417.20 461.40 518.61 608.93 639.32 657.32 722.93 807.49 1017.24 1035.87 1122.82 1160.08 1184.23 1193.32 1267.89 1288.84 1365.44 1381.90 1386.62 1416.39 1459.43 1552.06 1598.02 1680.80 1688.24 1718.39 1834.10 1884.63 1895.68 1963.13 1984.11 2095.16 2201.22 2317.74 2342.67 2478.31 3889.78 3919.61 3949.99 3954.03 3961.27 3968.43 3981.13 4001.91 Zero-point correction= 0.131960 (Hartree/Particle) Thermal correction to Energy= 0.142018 Thermal correction to Enthalpy= 0.142963 Thermal correction to Gibbs Free Energy= 0.096254 Sum of electronic and zero-point Energies= 0.126369 Sum of electronic and thermal Energies= 0.136427 Sum of electronic and thermal Enthalpies= 0.137372 Sum of electronic and thermal Free Energies= 0.090663 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.118 38.028 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.213 Vibrational 87.340 32.067 26.827 Vibration 1 0.598 1.969 4.162 Vibration 2 0.602 1.956 3.646 Vibration 3 0.614 1.917 2.860 Vibration 4 0.632 1.858 2.263 Vibration 5 0.643 1.824 2.037 Vibration 6 0.666 1.753 1.691 Vibration 7 0.686 1.692 1.474 Vibration 8 0.706 1.634 1.307 Vibration 9 0.735 1.554 1.120 Vibration 10 0.785 1.420 0.881 Vibration 11 0.804 1.373 0.813 Vibration 12 0.815 1.346 0.775 Vibration 13 0.858 1.245 0.652 Vibration 14 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.532294D-44 -44.273848 -101.944303 Total V=0 0.265058D+17 16.423342 37.816141 Vib (Bot) 0.695198D-58 -58.157892 -133.913494 Vib (Bot) 1 0.296001D+01 0.471293 1.085192 Vib (Bot) 2 0.226784D+01 0.355612 0.818828 Vib (Bot) 3 0.149685D+01 0.175177 0.403360 Vib (Bot) 4 0.107518D+01 0.031481 0.072489 Vib (Bot) 5 0.942222D+00 -0.025847 -0.059514 Vib (Bot) 6 0.761459D+00 -0.118353 -0.272519 Vib (Bot) 7 0.659514D+00 -0.180776 -0.416252 Vib (Bot) 8 0.585935D+00 -0.232151 -0.534546 Vib (Bot) 9 0.508353D+00 -0.293835 -0.676580 Vib (Bot) 10 0.413852D+00 -0.383155 -0.882248 Vib (Bot) 11 0.387692D+00 -0.411513 -0.947544 Vib (Bot) 12 0.373263D+00 -0.427985 -0.985472 Vib (Bot) 13 0.326383D+00 -0.486273 -1.119685 Vib (Bot) 14 0.276598D+00 -0.558151 -1.285190 Vib (V=0) 0.346177D+03 2.539298 5.846950 Vib (V=0) 1 0.350194D+01 0.544309 1.253317 Vib (V=0) 2 0.282230D+01 0.450604 1.037554 Vib (V=0) 3 0.207815D+01 0.317676 0.731477 Vib (V=0) 4 0.168575D+01 0.226794 0.522213 Vib (V=0) 5 0.156667D+01 0.194977 0.448952 Vib (V=0) 6 0.141094D+01 0.149510 0.344259 Vib (V=0) 7 0.132762D+01 0.123075 0.283390 Vib (V=0) 8 0.127027D+01 0.103897 0.239232 Vib (V=0) 9 0.121304D+01 0.083874 0.193127 Vib (V=0) 10 0.114906D+01 0.060341 0.138940 Vib (V=0) 11 0.113270D+01 0.054114 0.124601 Vib (V=0) 12 0.112396D+01 0.050751 0.116858 Vib (V=0) 13 0.109710D+01 0.040245 0.092668 Vib (V=0) 14 0.107141D+01 0.029955 0.068973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.894395D+06 5.951529 13.703902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020113 0.000006235 0.000003343 2 6 0.000044566 0.000022877 -0.000008380 3 6 -0.000036712 -0.000009422 0.000014207 4 6 -0.000023309 -0.000028187 0.000004563 5 6 0.000036915 -0.000009608 -0.000000405 6 6 -0.000014351 -0.000014544 -0.000000228 7 1 -0.000010288 -0.000002517 -0.000002238 8 1 0.000013425 -0.000000252 -0.000000934 9 6 0.001999306 0.004616172 0.011221831 10 6 0.003236541 -0.001882849 0.006541588 11 1 0.000012579 0.000007508 -0.000001589 12 1 -0.000009940 -0.000002675 0.000002455 13 16 -0.001962614 -0.004538194 -0.011268924 14 8 -0.003222882 0.001894120 -0.006532116 15 8 -0.000042195 -0.000042916 0.000047325 16 1 0.000008915 -0.000008301 0.000011919 17 1 -0.000004651 -0.000013055 -0.000024126 18 1 -0.000000949 0.000004860 -0.000008143 19 1 -0.000004241 0.000000750 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.011268924 RMS 0.002701991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011955542 RMS 0.001498030 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 --- 0.00645 0.00772 0.00920 0.01130 0.01647 Eigenvalues --- 0.01863 0.02078 0.02291 0.02313 0.02697 Eigenvalues --- 0.02853 0.03067 0.03072 0.03860 0.04423 Eigenvalues --- 0.06573 0.08240 0.08704 0.08727 0.09916 Eigenvalues --- 0.10230 0.10844 0.10949 0.11165 0.11285 Eigenvalues --- 0.13907 0.14876 0.15098 0.16488 0.19266 Eigenvalues --- 0.23742 0.26277 0.26377 0.26762 0.26921 Eigenvalues --- 0.27340 0.27845 0.28081 0.28765 0.33513 Eigenvalues --- 0.41020 0.41694 0.43061 0.46156 0.51580 Eigenvalues --- 0.62946 0.64027 0.66505 0.710391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 62.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020582 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56537 0.00005 0.00000 0.00005 0.00005 2.56542 R2 2.72661 0.00004 0.00000 -0.00001 -0.00001 2.72661 R3 2.05982 0.00001 0.00000 0.00002 0.00002 2.05984 R4 2.75249 -0.00005 0.00000 -0.00010 -0.00010 2.75239 R5 2.05786 0.00000 0.00000 0.00002 0.00002 2.05788 R6 2.73545 -0.00018 0.00000 -0.00004 -0.00004 2.73541 R7 2.61115 0.00002 0.00000 0.00002 0.00002 2.61117 R8 2.74073 -0.00005 0.00000 -0.00005 -0.00005 2.74067 R9 2.62370 -0.00012 0.00000 0.00007 0.00007 2.62377 R10 2.56682 0.00005 0.00000 0.00004 0.00004 2.56686 R11 2.06018 0.00000 0.00000 0.00003 0.00003 2.06020 R12 2.05446 0.00001 0.00000 0.00002 0.00002 2.05448 R13 4.53534 -0.01196 0.00000 0.00000 0.00000 4.53534 R14 2.04108 0.00000 0.00000 0.00002 0.00002 2.04110 R15 2.04086 0.00000 0.00000 -0.00001 -0.00001 2.04085 R16 3.63298 -0.00668 0.00000 0.00000 0.00000 3.63298 R17 2.05421 0.00047 0.00000 0.00003 0.00003 2.05424 R18 2.05110 -0.00002 0.00000 -0.00009 -0.00009 2.05100 R19 2.77739 -0.00002 0.00000 -0.00013 -0.00013 2.77726 R20 2.69332 0.00008 0.00000 0.00016 0.00016 2.69348 R21 4.04245 -0.00124 0.00000 -0.00064 -0.00064 4.04181 A1 2.10779 -0.00001 0.00000 -0.00005 -0.00005 2.10774 A2 2.11802 0.00001 0.00000 0.00006 0.00006 2.11807 A3 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 A4 2.11947 -0.00004 0.00000 0.00003 0.00003 2.11951 A5 2.11705 0.00004 0.00000 0.00007 0.00007 2.11712 A6 2.04665 0.00001 0.00000 -0.00010 -0.00010 2.04656 A7 2.05294 0.00005 0.00000 0.00005 0.00005 2.05299 A8 2.10215 0.00016 0.00000 -0.00004 -0.00004 2.10211 A9 2.12124 -0.00021 0.00000 0.00001 0.00001 2.12125 A10 2.06983 0.00006 0.00000 -0.00006 -0.00006 2.06977 A11 2.10267 -0.00040 0.00000 0.00012 0.00012 2.10279 A12 2.10242 0.00032 0.00000 -0.00005 -0.00005 2.10237 A13 2.12045 -0.00005 0.00000 0.00006 0.00006 2.12051 A14 2.04876 0.00001 0.00000 -0.00012 -0.00012 2.04863 A15 2.11388 0.00004 0.00000 0.00006 0.00006 2.11394 A16 2.09509 -0.00001 0.00000 -0.00003 -0.00003 2.09506 A17 2.06297 0.00000 0.00000 -0.00002 -0.00002 2.06295 A18 2.12510 0.00001 0.00000 0.00004 0.00004 2.12515 A19 2.14525 -0.00001 0.00000 -0.00007 -0.00007 2.14517 A20 2.11576 0.00000 0.00000 -0.00001 -0.00001 2.11575 A21 1.96568 0.00001 0.00000 0.00006 0.00006 1.96574 A22 1.76056 -0.00203 0.00000 -0.00020 -0.00020 1.76035 A23 2.14119 -0.00028 0.00000 -0.00003 -0.00003 2.14116 A24 2.11804 0.00018 0.00000 -0.00002 -0.00002 2.11802 A25 1.69174 0.00053 0.00000 0.00060 0.00060 1.69234 A26 1.98857 -0.00008 0.00000 0.00005 0.00005 1.98862 A27 2.27188 -0.00001 0.00000 -0.00005 -0.00005 2.27184 A28 2.15269 -0.00046 0.00000 0.00028 0.00028 2.15297 A29 2.00841 -0.00056 0.00000 0.00032 0.00032 2.00873 D1 -0.01743 -0.00004 0.00000 -0.00002 -0.00002 -0.01745 D2 3.12808 -0.00007 0.00000 -0.00001 -0.00001 3.12807 D3 3.13027 0.00001 0.00000 -0.00008 -0.00008 3.13020 D4 -0.00740 -0.00003 0.00000 -0.00007 -0.00007 -0.00748 D5 0.00152 0.00003 0.00000 0.00014 0.00014 0.00167 D6 -3.13224 0.00004 0.00000 0.00015 0.00015 -3.13209 D7 3.13721 -0.00001 0.00000 0.00020 0.00020 3.13741 D8 0.00345 -0.00001 0.00000 0.00021 0.00021 0.00366 D9 0.00180 -0.00002 0.00000 -0.00015 -0.00015 0.00165 D10 3.01974 -0.00015 0.00000 0.00005 0.00005 3.01979 D11 3.13963 0.00001 0.00000 -0.00015 -0.00015 3.13948 D12 -0.12562 -0.00011 0.00000 0.00005 0.00005 -0.12557 D13 0.02827 0.00009 0.00000 0.00019 0.00019 0.02847 D14 3.03274 0.00002 0.00000 0.00025 0.00025 3.03299 D15 -2.98823 0.00018 0.00000 -0.00001 -0.00001 -2.98823 D16 0.01623 0.00012 0.00000 0.00005 0.00005 0.01628 D17 2.76720 0.00005 0.00000 -0.00022 -0.00022 2.76699 D18 0.00673 0.00005 0.00000 -0.00015 -0.00015 0.00658 D19 -0.50296 -0.00006 0.00000 0.00000 0.00000 -0.50297 D20 3.01975 -0.00005 0.00000 0.00006 0.00006 3.01981 D21 -0.04497 -0.00010 0.00000 -0.00008 -0.00008 -0.04505 D22 3.11128 -0.00006 0.00000 -0.00009 -0.00009 3.11120 D23 -3.04945 0.00003 0.00000 -0.00015 -0.00015 -3.04960 D24 0.10680 0.00006 0.00000 -0.00016 -0.00016 0.10664 D25 -1.06943 -0.00043 0.00000 0.00013 0.00013 -1.06930 D26 0.53730 0.00102 0.00000 -0.00043 -0.00043 0.53687 D27 -2.90418 0.00024 0.00000 -0.00046 -0.00046 -2.90464 D28 1.93246 -0.00052 0.00000 0.00019 0.00019 1.93265 D29 -2.74400 0.00093 0.00000 -0.00037 -0.00037 -2.74437 D30 0.09771 0.00015 0.00000 -0.00040 -0.00040 0.09731 D31 0.03013 0.00004 0.00000 -0.00009 -0.00009 0.03004 D32 -3.11958 0.00003 0.00000 -0.00010 -0.00010 -3.11967 D33 -3.12667 0.00000 0.00000 -0.00008 -0.00008 -3.12675 D34 0.00681 0.00000 0.00000 -0.00009 -0.00009 0.00672 D35 0.68570 0.00008 0.00000 -0.00037 -0.00037 0.68533 D36 2.84737 -0.00012 0.00000 -0.00026 -0.00026 2.84711 D37 -1.72529 0.00015 0.00000 0.00034 0.00034 -1.72495 D38 -2.31444 -0.00015 0.00000 0.00012 0.00012 -2.31432 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-5.142687D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3575 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4429 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4566 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4475 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.3818 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4503 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3884 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3583 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(9,13) 2.4 -DE/DX = -0.012 ! ! R14 R(9,18) 1.0801 -DE/DX = 0.0 ! ! R15 R(9,19) 1.08 -DE/DX = 0.0 ! ! R16 R(10,14) 1.9225 -DE/DX = -0.0067 ! ! R17 R(10,16) 1.087 -DE/DX = 0.0005 ! ! R18 R(10,17) 1.0854 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4697 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4252 -DE/DX = 0.0001 ! ! R21 R(14,16) 2.1392 -DE/DX = -0.0012 ! ! A1 A(2,1,6) 120.7676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.3534 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.878 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4369 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2981 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.625 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4441 -DE/DX = 0.0002 ! ! A9 A(4,3,9) 121.538 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 118.5927 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 120.474 -DE/DX = -0.0004 ! ! A12 A(5,4,10) 120.46 -DE/DX = 0.0003 ! ! A13 A(4,5,6) 121.4929 -DE/DX = -0.0001 ! ! A14 A(4,5,11) 117.3851 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.1166 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0396 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.1994 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.7594 -DE/DX = 0.0 ! ! A19 A(3,9,18) 122.9136 -DE/DX = 0.0 ! ! A20 A(3,9,19) 121.2241 -DE/DX = 0.0 ! ! A21 A(18,9,19) 112.625 -DE/DX = 0.0 ! ! A22 A(4,10,14) 100.8725 -DE/DX = -0.002 ! ! A23 A(4,10,16) 122.6813 -DE/DX = -0.0003 ! ! A24 A(4,10,17) 121.3547 -DE/DX = 0.0002 ! ! A25 A(14,10,17) 96.9297 -DE/DX = 0.0005 ! ! A26 A(16,10,17) 113.9367 -DE/DX = -0.0001 ! ! A27 A(14,13,15) 130.1692 -DE/DX = 0.0 ! ! A28 A(10,14,13) 123.3402 -DE/DX = -0.0005 ! ! A29 A(13,14,16) 115.0735 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) -0.9987 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2258 -DE/DX = -0.0001 ! ! D3 D(7,1,2,3) 179.3514 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4241 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0873 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.4641 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7491 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.1977 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1033 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.0183 -DE/DX = -0.0001 ! ! D11 D(8,2,3,4) 179.8875 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.1975 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 1.62 -DE/DX = 0.0001 ! ! D14 D(2,3,4,10) 173.7629 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -171.2129 -DE/DX = 0.0002 ! ! D16 D(9,3,4,10) 0.9301 -DE/DX = 0.0001 ! ! D17 D(2,3,9,18) 158.549 -DE/DX = 0.0 ! ! D18 D(2,3,9,19) 0.3859 -DE/DX = 0.0001 ! ! D19 D(4,3,9,18) -28.8177 -DE/DX = -0.0001 ! ! D20 D(4,3,9,19) 173.0192 -DE/DX = -0.0001 ! ! D21 D(3,4,5,6) -2.5766 -DE/DX = -0.0001 ! ! D22 D(3,4,5,11) 178.2633 -DE/DX = -0.0001 ! ! D23 D(10,4,5,6) -174.7207 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 6.1192 -DE/DX = 0.0001 ! ! D25 D(3,4,10,14) -61.2741 -DE/DX = -0.0004 ! ! D26 D(3,4,10,16) 30.785 -DE/DX = 0.001 ! ! D27 D(3,4,10,17) -166.3975 -DE/DX = 0.0002 ! ! D28 D(5,4,10,14) 110.7216 -DE/DX = -0.0005 ! ! D29 D(5,4,10,16) -157.2194 -DE/DX = 0.0009 ! ! D30 D(5,4,10,17) 5.5981 -DE/DX = 0.0001 ! ! D31 D(4,5,6,1) 1.7263 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -178.7387 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -179.1449 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.3902 -DE/DX = 0.0 ! ! D35 D(4,10,14,13) 39.2876 -DE/DX = 0.0001 ! ! D36 D(17,10,14,13) 163.1423 -DE/DX = -0.0001 ! ! D37 D(15,13,14,10) -98.852 -DE/DX = 0.0001 ! ! D38 D(15,13,14,16) -132.6077 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C8H8O2S1|DP2615|21-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.1126222292,-1.1727861837,-0.4957832118|C, -1.8203046848,-1.5771855052,-0.5921183961|C,-0.7250857466,-0.617804316 8,-0.6325542933|C,-1.0616918823,0.7883813058,-0.5639771081|C,-2.455957 2242,1.1622987803,-0.4237447799|C,-3.4427881673,0.2290723139,-0.408412 3107|H,-3.9318465902,-1.8915413796,-0.4761380831|H,-1.5605610189,-2.63 33568836,-0.6459879111|C,0.5864699106,-1.050131999,-0.585843093|C,-0.0 626145837,1.7476718284,-0.4677321252|H,-2.6845552775,2.2253375517,-0.3 448456286|H,-4.490754749,0.5057399517,-0.3237825088|S,0.976408866,-0.1 476333755,1.6035503805|O,0.7608922487,1.2479246214,1.1960131474|O,0.21 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:30:08 2017.