Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8556. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New f older\Cheletropic_Product_Min_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=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 -0.69059 -1.41621 -0.00459 C 0.6204 -0.74373 0.00037 C 0.6204 0.74373 -0.00037 C -0.69059 1.41621 0.00459 C -1.84886 0.72909 0.00309 C -1.84886 -0.72909 -0.00309 H -0.67504 -2.50613 -0.00908 H -0.67504 2.50613 0.00908 H -2.81615 1.22866 0.00632 H -2.81615 -1.22866 -0.00632 S 2.64983 0.16591 -0.69527 C 1.75046 -1.47049 0.00606 H 2.08515 -2.27229 -0.61844 H 1.5308 -1.84724 0.98315 C 1.75046 1.47049 -0.00606 H 2.61726 2.07898 -0.15869 H 1.01587 2.02629 0.53834 O 3.39801 1.39305 -1.79161 O 3.94378 -0.69403 -1.18722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.9946 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.728 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.8077 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.6297 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1656 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3391 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4953 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1558 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.0984 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 122.7458 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1558 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 122.7458 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.0984 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1656 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3391 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4953 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6778 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0068 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3154 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0068 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3154 calculate D2E/DX2 analytically ! ! A19 A(12,11,15) 104.1504 calculate D2E/DX2 analytically ! ! A20 A(12,11,18) 163.1 calculate D2E/DX2 analytically ! ! A21 A(12,11,19) 91.7903 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 86.8358 calculate D2E/DX2 analytically ! ! A23 A(15,11,19) 158.7579 calculate D2E/DX2 analytically ! ! A24 A(18,11,19) 81.1705 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 86.2147 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 131.7549 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 91.2414 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 105.5757 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 134.6283 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(3,15,11) 91.7805 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 72.6264 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 87.1804 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 162.2569 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A36 L(3,15,16,11,-1) 178.9609 calculate D2E/DX2 analytically ! ! A37 L(3,15,16,11,-2) 171.7707 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3275 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 179.6344 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7017 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -0.3364 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0239 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9726 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9932 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0033 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4624 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -179.4985 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -179.4985 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 0.5407 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,11) 159.302 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 51.7447 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -66.0482 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,11) -20.7383 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,13) -128.2956 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,14) 113.9115 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.3275 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.7017 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 179.6344 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -0.3364 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 23.3885 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,17) -147.9965 calculate D2E/DX2 analytically ! ! D25 D(4,3,15,11) -156.5713 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,17) 32.0438 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.0239 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.9727 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.9932 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.0034 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.139 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.8643 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.8643 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.1324 calculate D2E/DX2 analytically ! ! D35 D(15,11,12,2) 31.1182 calculate D2E/DX2 analytically ! ! D36 D(15,11,12,13) 163.526 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,14) -56.8875 calculate D2E/DX2 analytically ! ! D38 D(18,11,12,2) -98.2273 calculate D2E/DX2 analytically ! ! D39 D(18,11,12,13) 34.1805 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,14) 173.767 calculate D2E/DX2 analytically ! ! D41 D(19,11,12,2) -163.0518 calculate D2E/DX2 analytically ! ! D42 D(19,11,12,13) -30.644 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,14) 108.9425 calculate D2E/DX2 analytically ! ! D44 D(12,11,15,3) -30.8471 calculate D2E/DX2 analytically ! ! D45 D(12,11,15,16) 157.3822 calculate D2E/DX2 analytically ! ! D46 D(12,11,15,17) -2.8706 calculate D2E/DX2 analytically ! ! D47 D(18,11,15,3) 136.141 calculate D2E/DX2 analytically ! ! D48 D(18,11,15,16) -35.6297 calculate D2E/DX2 analytically ! ! D49 D(18,11,15,17) 164.1174 calculate D2E/DX2 analytically ! ! D50 D(19,11,15,3) -168.3669 calculate D2E/DX2 analytically ! ! D51 D(19,11,15,16) 19.8624 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,17) -140.3905 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690587 -1.416213 -0.004593 2 6 0 0.620400 -0.743727 0.000366 3 6 0 0.620400 0.743727 -0.000366 4 6 0 -0.690587 1.416213 0.004593 5 6 0 -1.848859 0.729087 0.003088 6 6 0 -1.848859 -0.729087 -0.003088 7 1 0 -0.675036 -2.506126 -0.009080 8 1 0 -0.675036 2.506126 0.009080 9 1 0 -2.816151 1.228664 0.006322 10 1 0 -2.816151 -1.228664 -0.006321 11 16 0 2.649828 0.165906 -0.695269 12 6 0 1.750456 -1.470491 0.006056 13 1 0 2.085155 -2.272290 -0.618439 14 1 0 1.530803 -1.847238 0.983151 15 6 0 1.750456 1.470491 -0.006056 16 1 0 2.617260 2.078978 -0.158685 17 1 0 1.015871 2.026294 0.538341 18 8 0 3.398006 1.393051 -1.791607 19 8 0 3.943776 -0.694035 -1.187221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526667 1.487454 0.000000 4 C 2.832441 2.526667 1.473414 0.000000 5 C 2.438025 2.875140 2.469305 1.346751 0.000000 6 C 1.346751 2.469305 2.875140 2.438025 1.458187 7 H 1.090033 2.187303 3.498539 3.922394 3.441600 8 H 3.922394 3.498539 2.187303 1.090033 2.129733 9 H 3.393157 3.962353 3.470604 2.133823 1.088688 10 H 2.133823 3.470604 3.962353 3.393157 2.183697 11 S 3.760121 2.330219 2.221564 3.634755 4.587272 12 C 2.441670 1.343594 2.485926 3.780443 4.218201 13 H 2.968908 2.205659 3.409381 4.658108 4.987086 14 H 2.469007 1.735637 2.917060 4.067218 4.361203 15 C 3.780443 2.485926 1.343594 2.441670 3.674892 16 H 4.814764 3.461272 2.407365 3.377538 4.668468 17 H 3.880416 2.849356 1.446230 1.889202 3.189972 18 O 5.272758 3.935998 3.368273 4.465810 5.584923 19 O 4.837093 3.529541 3.810592 5.229807 6.082493 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441600 5.012285 0.000000 9 H 2.183697 4.305028 2.493249 0.000000 10 H 1.088688 2.493249 4.305028 2.457361 0.000000 11 S 4.638784 4.320339 4.126434 5.612362 5.682992 12 C 3.674892 2.637381 4.657951 5.304652 4.573022 13 H 4.270433 2.836309 5.553890 6.055560 5.048430 14 H 3.693920 2.506867 4.976577 5.413998 4.500856 15 C 4.218201 4.657951 2.637381 4.573022 5.304652 16 H 5.277845 5.646660 3.324126 5.502019 6.362834 17 H 4.011477 4.868436 1.835626 3.950146 5.057252 18 O 5.935643 5.913599 4.590325 6.471114 6.976846 19 O 5.912530 5.099521 5.745049 7.128669 6.883092 11 12 13 14 15 11 S 0.000000 12 C 1.994623 0.000000 13 H 2.503909 1.070000 0.000000 14 H 2.849922 1.070000 1.747303 0.000000 15 C 1.727954 2.941007 3.807289 3.469020 0.000000 16 H 1.987165 3.657488 4.407725 4.230762 1.070000 17 H 2.766342 3.612540 4.578137 3.932843 1.070000 18 O 1.807653 3.761101 4.066279 4.656737 2.430763 19 O 1.629667 2.614851 2.503772 3.444245 3.300147 16 17 18 19 16 H 0.000000 17 H 1.747303 0.000000 18 O 1.935586 3.391787 0.000000 19 O 3.241470 4.353203 2.240329 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 1.955024 1.374742 -0.163657 2 6 0 0.639717 0.815206 0.193884 3 6 0 0.541179 -0.664111 0.314008 4 6 0 1.769851 -1.441515 0.075352 5 6 0 2.938758 -0.854510 -0.245301 6 6 0 3.033751 0.595248 -0.369750 7 1 0 2.010968 2.459665 -0.253015 8 1 0 1.683730 -2.523854 0.171783 9 1 0 3.844992 -1.431508 -0.421526 10 1 0 4.004554 1.011495 -0.633418 11 16 0 -1.551500 0.034840 0.054188 12 6 0 -0.407337 1.632235 0.397323 13 1 0 -0.824490 2.417603 -0.197723 14 1 0 0.058246 2.050979 1.264956 15 6 0 -0.604649 -1.293340 0.624483 16 1 0 -1.521453 -1.836188 0.722899 17 1 0 0.198110 -1.872401 1.030890 18 8 0 -2.613895 -1.193311 -0.739898 19 8 0 -2.864656 0.966191 -0.198842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2901270 0.7274709 0.5830355 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 339.4683995483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.378664995941 A.U. after 34 cycles NFock= 33 Conv=0.64D-08 -V/T= 1.0112 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.18D-02 Max=9.08D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.23D-03 Max=3.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.35D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.48D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.81D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.10D-08 Max=4.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.88D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.18D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21269 -1.09504 -1.08677 -1.00135 -0.96154 Alpha occ. eigenvalues -- -0.89982 -0.85273 -0.83730 -0.77486 -0.73841 Alpha occ. eigenvalues -- -0.67225 -0.64235 -0.61477 -0.60175 -0.58883 Alpha occ. eigenvalues -- -0.56577 -0.56229 -0.51446 -0.51090 -0.48686 Alpha occ. eigenvalues -- -0.46817 -0.45632 -0.42835 -0.39978 -0.39074 Alpha occ. eigenvalues -- -0.36240 -0.34387 -0.33854 -0.31116 Alpha virt. eigenvalues -- -0.08547 -0.04035 -0.02763 -0.02175 0.04923 Alpha virt. eigenvalues -- 0.05526 0.08930 0.09358 0.09617 0.11527 Alpha virt. eigenvalues -- 0.12891 0.13106 0.13777 0.14814 0.16243 Alpha virt. eigenvalues -- 0.17237 0.17361 0.17983 0.18923 0.19134 Alpha virt. eigenvalues -- 0.19241 0.19766 0.20029 0.20203 0.20575 Alpha virt. eigenvalues -- 0.21335 0.21963 0.23485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061595 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.823616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282610 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.032537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212848 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848536 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830990 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849420 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836904 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.024438 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.544385 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.768435 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.774831 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.117068 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.627354 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.602202 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.812455 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.761203 Mulliken charges: 1 1 C -0.061595 2 C -0.188575 3 C 0.176384 4 C -0.282610 5 C -0.032537 6 C -0.212848 7 H 0.151464 8 H 0.169010 9 H 0.150580 10 H 0.163096 11 S 1.975562 12 C -0.544385 13 H 0.231565 14 H 0.225169 15 C -1.117068 16 H 0.372646 17 H 0.397798 18 O -0.812455 19 O -0.761203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089869 2 C -0.188575 3 C 0.176384 4 C -0.113599 5 C 0.118043 6 C -0.049752 11 S 1.975562 12 C -0.087651 15 C -0.346623 18 O -0.812455 19 O -0.761203 APT charges: 1 1 C -0.061595 2 C -0.188575 3 C 0.176384 4 C -0.282610 5 C -0.032537 6 C -0.212848 7 H 0.151464 8 H 0.169010 9 H 0.150580 10 H 0.163096 11 S 1.975562 12 C -0.544385 13 H 0.231565 14 H 0.225169 15 C -1.117068 16 H 0.372646 17 H 0.397798 18 O -0.812455 19 O -0.761203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089869 2 C -0.188575 3 C 0.176384 4 C -0.113599 5 C 0.118043 6 C -0.049752 11 S 1.975562 12 C -0.087651 15 C -0.346623 18 O -0.812455 19 O -0.761203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.5561 Y= 0.8961 Z= 4.1816 Tot= 10.4694 N-N= 3.394683995483D+02 E-N=-6.068714495231D+02 KE=-3.386785912802D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.073 8.522 122.966 1.505 0.975 27.515 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039283559 0.007957073 0.003926422 2 6 -0.173063220 0.104847224 -0.032109037 3 6 -0.173528133 -0.136660820 -0.038169161 4 6 0.015807562 -0.008946528 -0.001638260 5 6 -0.015989061 -0.035518650 0.000293998 6 6 -0.018469497 0.034706668 0.000500975 7 1 0.000392588 -0.000719240 -0.000612486 8 1 -0.001486297 0.002172934 -0.001672428 9 1 -0.001000877 0.000898717 -0.000378169 10 1 -0.000383454 -0.000339707 -0.000669871 11 16 0.254675081 -0.031404307 -0.143305469 12 6 0.078168800 0.007930977 -0.017829914 13 1 0.004927981 -0.006045189 -0.011619173 14 1 0.044241379 -0.024464726 0.042051576 15 6 0.088403779 -0.021894139 0.013678056 16 1 0.004569237 0.052794775 -0.013728530 17 1 0.025347455 0.090691186 0.069538595 18 8 -0.076841430 -0.066752811 0.070765080 19 8 -0.095055452 0.030746561 0.060977795 ------------------------------------------------------------------- Cartesian Forces: Max 0.254675081 RMS 0.066079839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.198157603 RMS 0.034030956 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05821 -0.05166 -0.01811 -0.01011 -0.00250 Eigenvalues --- 0.00263 0.00493 0.00953 0.01143 0.01524 Eigenvalues --- 0.02032 0.02274 0.02309 0.02506 0.02709 Eigenvalues --- 0.03009 0.03296 0.03493 0.04723 0.05738 Eigenvalues --- 0.07246 0.08191 0.09122 0.10909 0.10921 Eigenvalues --- 0.11158 0.11808 0.12295 0.14270 0.14587 Eigenvalues --- 0.15009 0.18168 0.18750 0.20099 0.21310 Eigenvalues --- 0.25047 0.26347 0.26603 0.27023 0.27479 Eigenvalues --- 0.27937 0.28627 0.29296 0.34598 0.36228 Eigenvalues --- 0.38952 0.42135 0.66491 0.70668 0.75072 Eigenvalues --- 0.83349 RFO step: Lambda=-2.20063589D-01 EMin=-5.82101633D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04635261 RMS(Int)= 0.00626274 Iteration 2 RMS(Cart)= 0.00288306 RMS(Int)= 0.00147502 Iteration 3 RMS(Cart)= 0.00004418 RMS(Int)= 0.00147442 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00147442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 -0.02394 0.00000 -0.02478 -0.02478 2.75957 R2 2.54499 0.01762 0.00000 0.01361 0.01368 2.55867 R3 2.05986 0.00073 0.00000 0.00108 0.00108 2.06094 R4 2.81088 -0.05675 0.00000 -0.04273 -0.04259 2.76829 R5 2.53902 0.15886 0.00000 0.07036 0.07102 2.61005 R6 2.78435 -0.00203 0.00000 -0.01754 -0.01762 2.76673 R7 2.53902 0.19816 0.00000 0.09163 0.09119 2.63022 R8 2.54499 0.01702 0.00000 0.01303 0.01304 2.55803 R9 2.05986 0.00214 0.00000 0.00124 0.00124 2.06110 R10 2.75557 -0.03076 0.00000 -0.02078 -0.02070 2.73488 R11 2.05732 0.00130 0.00000 0.00078 0.00078 2.05810 R12 2.05732 0.00050 0.00000 0.00094 0.00094 2.05826 R13 3.76929 -0.02286 0.00000 -0.07062 -0.07069 3.69860 R14 3.26536 0.06298 0.00000 0.04074 0.04047 3.30583 R15 3.41597 -0.12004 0.00000 -0.16042 -0.16042 3.25555 R16 3.07962 -0.11011 0.00000 -0.08143 -0.08143 2.99820 R17 2.02201 0.01285 0.00000 0.01168 0.01168 2.03368 R18 2.02201 0.03793 0.00000 0.01385 0.01385 2.03585 R19 2.02201 0.03568 0.00000 0.00547 0.00547 2.02748 R20 2.02201 0.06509 0.00000 0.04066 0.04066 2.06267 A1 2.13219 0.00314 0.00000 -0.00140 -0.00143 2.13077 A2 2.03050 -0.00196 0.00000 0.00175 0.00176 2.03226 A3 2.12049 -0.00117 0.00000 -0.00035 -0.00034 2.12015 A4 2.04475 0.01092 0.00000 0.00881 0.00869 2.05345 A5 2.09611 0.00569 0.00000 0.00326 0.00342 2.09953 A6 2.14232 -0.01662 0.00000 -0.01207 -0.01211 2.13020 A7 2.04475 -0.00139 0.00000 0.00430 0.00453 2.04929 A8 2.14232 -0.02631 0.00000 -0.01144 -0.01284 2.12948 A9 2.09611 0.02770 0.00000 0.00717 0.00793 2.10404 A10 2.13219 0.00195 0.00000 -0.00147 -0.00163 2.13056 A11 2.03050 0.00058 0.00000 0.00219 0.00227 2.03277 A12 2.12049 -0.00253 0.00000 -0.00072 -0.00064 2.11985 A13 2.10623 -0.00676 0.00000 -0.00491 -0.00492 2.10131 A14 2.12942 0.00303 0.00000 0.00014 0.00014 2.12956 A15 2.04754 0.00373 0.00000 0.00477 0.00477 2.05231 A16 2.10623 -0.00784 0.00000 -0.00532 -0.00526 2.10096 A17 2.12942 0.00379 0.00000 0.00062 0.00059 2.13001 A18 2.04754 0.00405 0.00000 0.00471 0.00468 2.05222 A19 1.81777 0.00744 0.00000 0.01014 0.00810 1.82587 A20 2.84663 0.00013 0.00000 -0.05219 -0.05175 2.79488 A21 1.60204 -0.02089 0.00000 -0.02639 -0.02550 1.57655 A22 1.51557 -0.00948 0.00000 0.00836 0.00682 1.52240 A23 2.77085 0.01419 0.00000 0.02931 0.03024 2.80109 A24 1.41669 0.02123 0.00000 0.01735 0.01885 1.43554 A25 1.50473 0.02553 0.00000 0.01145 0.01253 1.51726 A26 2.29956 -0.02169 0.00000 -0.04216 -0.04143 2.25813 A27 1.59246 0.01340 0.00000 0.03449 0.03331 1.62577 A28 1.84264 -0.01554 0.00000 -0.00789 -0.00808 1.83456 A29 2.34971 -0.00581 0.00000 -0.00319 -0.00427 2.34543 A30 1.91063 0.00495 0.00000 0.00066 0.00135 1.91198 A31 1.60187 -0.00109 0.00000 -0.02355 -0.02064 1.58124 A32 1.26757 0.04351 0.00000 -0.01230 -0.00276 1.26481 A33 1.52158 0.00953 0.00000 0.05119 0.04929 1.57088 A34 2.83192 0.04386 0.00000 -0.07415 -0.07430 2.75762 A35 1.91063 -0.05069 0.00000 0.00953 0.00864 1.91928 A36 3.12346 0.00843 0.00000 0.02763 0.02866 3.15211 A37 2.99796 -0.02577 0.00000 -0.11273 -0.11186 2.88610 D1 -0.00572 0.00420 0.00000 0.00517 0.00489 -0.00083 D2 3.13521 0.00472 0.00000 0.00493 0.00386 3.13907 D3 3.13639 0.00112 0.00000 0.00046 0.00050 3.13689 D4 -0.00587 0.00164 0.00000 0.00022 -0.00052 -0.00640 D5 0.00042 -0.00059 0.00000 -0.00377 -0.00389 -0.00347 D6 -3.14111 -0.00217 0.00000 -0.00441 -0.00428 3.13780 D7 3.14147 0.00265 0.00000 0.00118 0.00072 -3.14100 D8 -0.00006 0.00106 0.00000 0.00054 0.00033 0.00027 D9 0.00807 -0.00526 0.00000 -0.00137 -0.00077 0.00730 D10 -3.13284 -0.00895 0.00000 -0.03213 -0.03115 3.11920 D11 -3.13284 -0.00581 0.00000 -0.00113 0.00027 -3.13257 D12 0.00944 -0.00950 0.00000 -0.03189 -0.03011 -0.02067 D13 2.78034 -0.00503 0.00000 -0.00433 -0.00329 2.77706 D14 0.90311 -0.00269 0.00000 0.00488 0.00494 0.90806 D15 -1.15276 -0.01271 0.00000 -0.01039 -0.00918 -1.16193 D16 -0.36195 -0.00447 0.00000 -0.00457 -0.00435 -0.36630 D17 -2.23918 -0.00213 0.00000 0.00464 0.00388 -2.23530 D18 1.98813 -0.01214 0.00000 -0.01064 -0.01024 1.97789 D19 -0.00572 0.00298 0.00000 -0.00390 -0.00444 -0.01016 D20 3.13639 0.00150 0.00000 -0.00453 -0.00475 3.13164 D21 3.13521 0.00655 0.00000 0.02599 0.02546 -3.12251 D22 -0.00587 0.00507 0.00000 0.02536 0.02515 0.01928 D23 0.40821 0.00657 0.00000 0.03243 0.03000 0.43820 D24 -2.58303 -0.00821 0.00000 0.12336 0.12887 -2.45416 D25 -2.73268 0.00279 0.00000 0.00080 -0.00132 -2.73400 D26 0.55927 -0.01199 0.00000 0.09173 0.09755 0.65682 D27 0.00042 0.00073 0.00000 0.00564 0.00572 0.00613 D28 -3.14112 -0.00056 0.00000 0.00220 0.00240 -3.13872 D29 3.14147 0.00229 0.00000 0.00630 0.00604 -3.13567 D30 -0.00006 0.00100 0.00000 0.00286 0.00272 0.00267 D31 0.00243 -0.00210 0.00000 -0.00181 -0.00155 0.00087 D32 -3.13922 -0.00059 0.00000 -0.00120 -0.00118 -3.14041 D33 -3.13922 -0.00087 0.00000 0.00147 0.00162 -3.13760 D34 0.00231 0.00064 0.00000 0.00208 0.00199 0.00430 D35 0.54311 0.01777 0.00000 0.03000 0.02847 0.57159 D36 2.85407 0.00050 0.00000 -0.01199 -0.01239 2.84168 D37 -0.99287 -0.02697 0.00000 -0.03025 -0.03088 -1.02376 D38 -1.71439 0.02762 0.00000 0.10427 0.10314 -1.61125 D39 0.59656 0.01035 0.00000 0.06228 0.06227 0.65883 D40 3.03281 -0.01712 0.00000 0.04403 0.04378 3.07659 D41 -2.84579 0.02372 0.00000 0.05573 0.05451 -2.79128 D42 -0.53484 0.00645 0.00000 0.01374 0.01365 -0.52119 D43 1.90141 -0.02102 0.00000 -0.00451 -0.00484 1.89656 D44 -0.53838 -0.01981 0.00000 -0.03992 -0.03797 -0.57636 D45 2.74684 0.00596 0.00000 0.07280 0.07389 2.82072 D46 -0.05010 0.00843 0.00000 0.15374 0.15254 0.10244 D47 2.37611 -0.02170 0.00000 -0.09359 -0.09305 2.28306 D48 -0.62186 0.00407 0.00000 0.01914 0.01881 -0.60305 D49 2.86439 0.00654 0.00000 0.10008 0.09746 2.96185 D50 -2.93856 -0.00736 0.00000 -0.06346 -0.06234 -3.00090 D51 0.34666 0.01841 0.00000 0.04927 0.04952 0.39619 D52 -2.45028 0.02088 0.00000 0.13021 0.12818 -2.32210 Item Value Threshold Converged? Maximum Force 0.198158 0.000450 NO RMS Force 0.034031 0.000300 NO Maximum Displacement 0.243798 0.001800 NO RMS Displacement 0.046172 0.001200 NO Predicted change in Energy=-8.281867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681702 -1.401033 -0.009712 2 6 0 0.609966 -0.719876 -0.000121 3 6 0 0.606160 0.745028 -0.004175 4 6 0 -0.695248 1.415765 -0.008076 5 6 0 -1.859607 0.725468 -0.019650 6 6 0 -1.852914 -0.721749 -0.021017 7 1 0 -0.655728 -2.491326 -0.011083 8 1 0 -0.680109 2.506328 -0.001346 9 1 0 -2.827174 1.225390 -0.025199 10 1 0 -2.815904 -1.230534 -0.031671 11 16 0 2.665248 0.152798 -0.680785 12 6 0 1.782446 -1.449764 0.014302 13 1 0 2.097945 -2.247875 -0.635038 14 1 0 1.597154 -1.839924 1.001255 15 6 0 1.783890 1.485965 0.030671 16 1 0 2.603277 2.143657 -0.186474 17 1 0 1.057064 1.993670 0.667353 18 8 0 3.311838 1.288609 -1.803180 19 8 0 3.874542 -0.729933 -1.205781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460299 0.000000 3 C 2.502838 1.464914 0.000000 4 C 2.816832 2.502920 1.464092 0.000000 5 C 2.430961 2.861502 2.465894 1.353654 0.000000 6 C 1.353992 2.462970 2.863349 2.430911 1.447234 7 H 1.090603 2.177186 3.473672 3.907293 3.434700 8 H 3.907371 3.474578 2.180980 1.090689 2.136121 9 H 3.391370 3.949509 3.466839 2.140478 1.089099 10 H 2.141114 3.463864 3.951471 3.391259 2.177290 11 S 3.750574 2.334319 2.246860 3.652472 4.608619 12 C 2.464747 1.381178 2.490201 3.788235 4.242327 13 H 2.972307 2.225304 3.403069 4.649437 4.988155 14 H 2.531376 1.797721 2.945324 4.107720 4.424103 15 C 3.796779 2.498955 1.391851 2.480434 3.722360 16 H 4.836027 3.493972 2.444969 3.382590 4.685769 17 H 3.873724 2.829974 1.487741 1.964885 3.253810 18 O 5.138002 3.819050 3.294327 4.392642 5.499269 19 O 4.758185 3.480111 3.781757 5.188593 6.033703 6 7 8 9 10 6 C 0.000000 7 H 2.136529 0.000000 8 H 3.434581 4.997723 0.000000 9 H 2.177281 4.304574 2.500252 0.000000 10 H 1.089185 2.501276 4.304263 2.455958 0.000000 11 S 4.649077 4.297532 4.146342 5.634442 5.690165 12 C 3.707708 2.651450 4.659945 5.329785 4.603802 13 H 4.279646 2.833955 5.542706 6.057414 5.054200 14 H 3.768067 2.554336 5.008098 5.479456 4.573114 15 C 4.254764 4.666082 2.667107 4.618758 5.342411 16 H 5.300526 5.668769 3.308538 5.509902 6.385659 17 H 4.039224 4.848621 1.930737 4.019600 5.087633 18 O 5.821711 5.765510 4.545887 6.391610 6.858100 19 O 5.848717 5.005313 5.715671 7.080258 6.811109 11 12 13 14 15 11 S 0.000000 12 C 1.957215 0.000000 13 H 2.467217 1.076180 0.000000 14 H 2.817983 1.077328 1.759168 0.000000 15 C 1.749369 2.935775 3.805700 3.469645 0.000000 16 H 2.052243 3.691443 4.443211 4.276903 1.072896 17 H 2.791512 3.579091 4.557451 3.885824 1.091516 18 O 1.722764 3.625047 3.917245 4.537920 2.395117 19 O 1.586578 2.526584 2.405451 3.359998 3.287832 16 17 18 19 16 H 0.000000 17 H 1.772651 0.000000 18 O 1.961353 3.418282 0.000000 19 O 3.303425 4.343366 2.178998 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 1.913423 1.385559 -0.146291 2 6 0 0.626153 0.791700 0.204052 3 6 0 0.556305 -0.667903 0.307273 4 6 0 1.787330 -1.420881 0.059951 5 6 0 2.950836 -0.809757 -0.264331 6 6 0 3.015759 0.632090 -0.370866 7 1 0 1.941908 2.473146 -0.222171 8 1 0 1.720092 -2.505739 0.150311 9 1 0 3.865406 -1.370978 -0.450692 10 1 0 3.974714 1.075574 -0.635535 11 16 0 -1.571057 0.014977 0.069826 12 6 0 -0.474191 1.595844 0.428210 13 1 0 -0.890065 2.372021 -0.190466 14 1 0 -0.048666 2.032141 1.316583 15 6 0 -0.617378 -1.327189 0.660909 16 1 0 -1.496287 -1.942121 0.682914 17 1 0 0.209866 -1.841633 1.153271 18 8 0 -2.513021 -1.142210 -0.791297 19 8 0 -2.823163 0.941108 -0.233061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3048452 0.7361700 0.5934627 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 340.4754694107 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.006412 0.002466 -0.005782 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.296174989249 A.U. after 21 cycles NFock= 20 Conv=0.45D-08 -V/T= 1.0087 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 0.032916771 0.005822262 0.002781420 2 6 -0.131651272 0.070136269 -0.025745209 3 6 -0.131285403 -0.090858725 -0.044933623 4 6 0.017579516 -0.006126963 -0.002833258 5 6 -0.012496273 -0.028709504 0.000545114 6 6 -0.014898372 0.027825782 0.000241965 7 1 -0.000193236 -0.000625033 -0.000445723 8 1 -0.001560749 0.001484907 -0.001839668 9 1 -0.000451218 0.001212260 -0.000383571 10 1 0.000016101 -0.000770307 -0.000477837 11 16 0.220565088 -0.024229604 -0.133558563 12 6 0.041802265 0.028517529 -0.013938066 13 1 0.001444077 -0.006552280 -0.008295600 14 1 0.041040346 -0.016804898 0.030587087 15 6 0.048354288 -0.037457339 0.018016333 16 1 -0.006286146 0.045405350 -0.016349149 17 1 0.035362669 0.064036701 0.069382125 18 8 -0.071404758 -0.048598538 0.065573089 19 8 -0.068853695 0.016292131 0.061673134 ------------------------------------------------------------------- Cartesian Forces: Max 0.220565088 RMS 0.053624203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141801628 RMS 0.025971396 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.25D-02 DEPred=-8.28D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D-01 1.3803D+00 Trust test= 9.96D-01 RLast= 4.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08398303 RMS(Int)= 0.02834755 Iteration 2 RMS(Cart)= 0.01824648 RMS(Int)= 0.00796273 Iteration 3 RMS(Cart)= 0.00078710 RMS(Int)= 0.00792290 Iteration 4 RMS(Cart)= 0.00001631 RMS(Int)= 0.00792288 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00792288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75957 -0.02049 -0.04957 0.00000 -0.04959 2.70998 R2 2.55867 0.01419 0.02737 0.00000 0.02773 2.58641 R3 2.06094 0.00062 0.00215 0.00000 0.00215 2.06309 R4 2.76829 -0.04258 -0.08519 0.00000 -0.08480 2.68349 R5 2.61005 0.11443 0.14205 0.00000 0.14589 2.75594 R6 2.76673 -0.00617 -0.03523 0.00000 -0.03561 2.73112 R7 2.63022 0.14180 0.18239 0.00000 0.17941 2.80963 R8 2.55803 0.01377 0.02609 0.00000 0.02614 2.58417 R9 2.06110 0.00145 0.00248 0.00000 0.00248 2.06358 R10 2.73488 -0.02338 -0.04140 0.00000 -0.04098 2.69389 R11 2.05810 0.00096 0.00155 0.00000 0.00155 2.05965 R12 2.05826 0.00035 0.00188 0.00000 0.00188 2.06014 R13 3.69860 -0.02671 -0.14138 0.00000 -0.13982 3.55878 R14 3.30583 0.04633 0.08094 0.00000 0.07800 3.38383 R15 3.25555 -0.10156 -0.32084 0.00000 -0.32084 2.93471 R16 2.99820 -0.08195 -0.16286 0.00000 -0.16286 2.83534 R17 2.03368 0.01029 0.02336 0.00000 0.02336 2.05704 R18 2.03585 0.02705 0.02769 0.00000 0.02769 2.06355 R19 2.02748 0.02634 0.01095 0.00000 0.01095 2.03843 R20 2.06267 0.04671 0.08132 0.00000 0.08132 2.14398 A1 2.13077 0.00121 -0.00285 0.00000 -0.00302 2.12775 A2 2.03226 -0.00038 0.00352 0.00000 0.00357 2.03583 A3 2.12015 -0.00083 -0.00068 0.00000 -0.00061 2.11955 A4 2.05345 0.00882 0.01739 0.00000 0.01679 2.07024 A5 2.09953 0.00516 0.00684 0.00000 0.00762 2.10715 A6 2.13020 -0.01398 -0.02423 0.00000 -0.02443 2.10577 A7 2.04929 0.00021 0.00906 0.00000 0.01041 2.05969 A8 2.12948 -0.01961 -0.02568 0.00000 -0.03402 2.09546 A9 2.10404 0.01927 0.01585 0.00000 0.02057 2.12461 A10 2.13056 0.00049 -0.00327 0.00000 -0.00418 2.12638 A11 2.03277 0.00140 0.00454 0.00000 0.00500 2.03777 A12 2.11985 -0.00188 -0.00128 0.00000 -0.00082 2.11903 A13 2.10131 -0.00483 -0.00983 0.00000 -0.00991 2.09140 A14 2.12956 0.00152 0.00028 0.00000 0.00031 2.12987 A15 2.05231 0.00330 0.00954 0.00000 0.00957 2.06188 A16 2.10096 -0.00587 -0.01053 0.00000 -0.01026 2.09070 A17 2.13001 0.00223 0.00117 0.00000 0.00104 2.13104 A18 2.05222 0.00364 0.00935 0.00000 0.00922 2.06144 A19 1.82587 0.00252 0.01620 0.00000 0.00204 1.82790 A20 2.79488 -0.00180 -0.10350 0.00000 -0.09937 2.69552 A21 1.57655 -0.01713 -0.05099 0.00000 -0.04490 1.53164 A22 1.52240 -0.00549 0.01365 0.00000 0.00505 1.52745 A23 2.80109 0.01622 0.06049 0.00000 0.06644 2.86753 A24 1.43554 0.01806 0.03771 0.00000 0.04557 1.48112 A25 1.51726 0.02086 0.02506 0.00000 0.03197 1.54923 A26 2.25813 -0.02131 -0.08286 0.00000 -0.07929 2.17884 A27 1.62577 0.01439 0.06661 0.00000 0.06031 1.68608 A28 1.83456 -0.01035 -0.01617 0.00000 -0.01771 1.81685 A29 2.34543 -0.00894 -0.00854 0.00000 -0.01419 2.33124 A30 1.91198 0.00423 0.00269 0.00000 0.00624 1.91822 A31 1.58124 -0.00064 -0.04127 0.00000 -0.02426 1.55698 A32 1.26481 0.02872 -0.00552 0.00000 0.05765 1.32246 A33 1.57088 0.01313 0.09858 0.00000 0.08779 1.65867 A34 2.75762 0.02684 -0.14860 0.00000 -0.15108 2.60654 A35 1.91928 -0.03798 0.01729 0.00000 0.01251 1.93179 A36 3.15211 0.01250 0.05731 0.00000 0.06354 3.21565 A37 2.88610 -0.02667 -0.22372 0.00000 -0.21940 2.66670 D1 -0.00083 0.00365 0.00978 0.00000 0.00915 0.00833 D2 3.13907 0.00454 0.00772 0.00000 0.00398 -3.14013 D3 3.13689 0.00093 0.00100 0.00000 0.00140 3.13828 D4 -0.00640 0.00181 -0.00105 0.00000 -0.00378 -0.01017 D5 -0.00347 -0.00049 -0.00778 0.00000 -0.00822 -0.01169 D6 3.13780 -0.00184 -0.00855 0.00000 -0.00816 3.12963 D7 -3.14100 0.00237 0.00143 0.00000 -0.00010 -3.14109 D8 0.00027 0.00102 0.00066 0.00000 -0.00004 0.00023 D9 0.00730 -0.00442 -0.00154 0.00000 0.00017 0.00747 D10 3.11920 -0.00914 -0.06230 0.00000 -0.05745 3.06175 D11 -3.13257 -0.00534 0.00054 0.00000 0.00531 -3.12726 D12 -0.02067 -0.01006 -0.06022 0.00000 -0.05231 -0.07299 D13 2.77706 -0.00409 -0.00658 0.00000 -0.00318 2.77388 D14 0.90806 -0.00394 0.00988 0.00000 0.00933 0.91739 D15 -1.16193 -0.01283 -0.01835 0.00000 -0.01299 -1.17493 D16 -0.36630 -0.00314 -0.00871 0.00000 -0.00842 -0.37472 D17 -2.23530 -0.00300 0.00776 0.00000 0.00409 -2.23121 D18 1.97789 -0.01188 -0.02048 0.00000 -0.01823 1.95966 D19 -0.01016 0.00229 -0.00888 0.00000 -0.01053 -0.02068 D20 3.13164 0.00085 -0.00950 0.00000 -0.01011 3.12153 D21 -3.12251 0.00763 0.05093 0.00000 0.04909 -3.07342 D22 0.01928 0.00619 0.05031 0.00000 0.04951 0.06880 D23 0.43820 0.00816 0.05999 0.00000 0.05099 0.48920 D24 -2.45416 -0.00095 0.25773 0.00000 0.27290 -2.18126 D25 -2.73400 0.00295 -0.00263 0.00000 -0.00904 -2.74304 D26 0.65682 -0.00616 0.19511 0.00000 0.21286 0.86969 D27 0.00613 0.00088 0.01143 0.00000 0.01166 0.01779 D28 -3.13872 -0.00043 0.00480 0.00000 0.00541 -3.13330 D29 -3.13567 0.00240 0.01208 0.00000 0.01122 -3.12445 D30 0.00267 0.00108 0.00545 0.00000 0.00497 0.00764 D31 0.00087 -0.00190 -0.00311 0.00000 -0.00232 -0.00144 D32 -3.14041 -0.00062 -0.00237 0.00000 -0.00237 3.14041 D33 -3.13760 -0.00065 0.00324 0.00000 0.00370 -3.13390 D34 0.00430 0.00064 0.00398 0.00000 0.00365 0.00795 D35 0.57159 0.01510 0.05695 0.00000 0.04999 0.62157 D36 2.84168 -0.00243 -0.02478 0.00000 -0.02600 2.81568 D37 -1.02376 -0.02571 -0.06176 0.00000 -0.06419 -1.08795 D38 -1.61125 0.03056 0.20627 0.00000 0.19981 -1.41145 D39 0.65883 0.01302 0.12455 0.00000 0.12382 0.78266 D40 3.07659 -0.01025 0.08756 0.00000 0.08563 -3.12097 D41 -2.79128 0.02280 0.10903 0.00000 0.10290 -2.68837 D42 -0.52119 0.00527 0.02730 0.00000 0.02692 -0.49427 D43 1.89656 -0.01800 -0.00968 0.00000 -0.01127 1.88529 D44 -0.57636 -0.01735 -0.07595 0.00000 -0.06778 -0.64413 D45 2.82072 0.00932 0.14777 0.00000 0.15162 2.97235 D46 0.10244 0.01470 0.30508 0.00000 0.29438 0.39682 D47 2.28306 -0.02201 -0.18610 0.00000 -0.18245 2.10060 D48 -0.60305 0.00465 0.03762 0.00000 0.03695 -0.56610 D49 2.96185 0.01003 0.19493 0.00000 0.17970 3.14155 D50 -3.00090 -0.00721 -0.12468 0.00000 -0.11783 -3.11872 D51 0.39619 0.01946 0.09904 0.00000 0.10158 0.49776 D52 -2.32210 0.02483 0.25635 0.00000 0.24433 -2.07777 Item Value Threshold Converged? Maximum Force 0.141802 0.000450 NO RMS Force 0.025971 0.000300 NO Maximum Displacement 0.495797 0.001800 NO RMS Displacement 0.092174 0.001200 NO Predicted change in Energy=-1.329965D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668262 -1.370029 -0.019633 2 6 0 0.584269 -0.671760 -0.008905 3 6 0 0.571496 0.748146 -0.023823 4 6 0 -0.710465 1.415275 -0.039610 5 6 0 -1.886343 0.717630 -0.064442 6 6 0 -1.865536 -0.707722 -0.053361 7 1 0 -0.620851 -2.460706 -0.010864 8 1 0 -0.696578 2.507155 -0.031358 9 1 0 -2.854733 1.217397 -0.084059 10 1 0 -2.819222 -1.235548 -0.072645 11 16 0 2.704227 0.125051 -0.661473 12 6 0 1.845238 -1.403641 0.025392 13 1 0 2.122764 -2.197013 -0.666314 14 1 0 1.726123 -1.812025 1.031106 15 6 0 1.845850 1.505630 0.089256 16 1 0 2.549818 2.249834 -0.248618 17 1 0 1.202799 1.914660 0.929718 18 8 0 3.141799 1.098059 -1.789988 19 8 0 3.748752 -0.789726 -1.230108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434060 0.000000 3 C 2.454319 1.420042 0.000000 4 C 2.785695 2.456215 1.445246 0.000000 5 C 2.417447 2.835033 2.458364 1.367484 0.000000 6 C 1.368668 2.450472 2.838934 2.416918 1.425548 7 H 1.091743 2.156999 3.423242 3.877123 3.421427 8 H 3.877305 3.427327 2.168451 1.092000 2.149194 9 H 3.388152 3.924448 3.458738 2.153837 1.089922 10 H 2.155811 3.450459 3.928663 3.387448 2.164541 11 S 3.744450 2.356900 2.311577 3.702906 4.667004 12 C 2.514128 1.458379 2.501005 3.805540 4.293316 13 H 2.981933 2.263968 3.390160 4.633419 4.993029 14 H 2.651885 1.919807 3.000086 4.183164 4.544150 15 C 3.821260 2.518383 1.486791 2.561156 3.817569 16 H 4.848905 3.529385 2.493864 3.371887 4.696924 17 H 3.897604 2.820135 1.633566 2.202172 3.458906 18 O 4.872594 3.584058 3.138189 4.243158 5.329582 19 O 4.616494 3.393996 3.730299 5.115069 5.948546 6 7 8 9 10 6 C 0.000000 7 H 2.150348 0.000000 8 H 3.420875 4.968480 0.000000 9 H 2.164610 4.303955 2.514734 0.000000 10 H 1.090178 2.517471 4.302923 2.453229 0.000000 11 S 4.684660 4.262109 4.199636 5.694617 5.718954 12 C 3.776287 2.683337 4.664587 5.382522 4.668517 13 H 4.301189 2.833120 5.520965 6.064049 5.069524 14 H 3.910955 2.648542 5.064941 5.604037 4.712828 15 C 4.323616 4.671879 2.735241 4.712600 5.413240 16 H 5.317952 5.683208 3.263817 5.504741 6.403549 17 H 4.154276 4.832621 2.209604 4.239987 5.206265 18 O 5.599117 5.476095 4.451008 6.235609 6.627877 19 O 5.736870 4.834476 5.662807 6.996283 6.684067 11 12 13 14 15 11 S 0.000000 12 C 1.883227 0.000000 13 H 2.393763 1.088539 0.000000 14 H 2.752049 1.091983 1.785153 0.000000 15 C 1.790644 2.909972 3.789081 3.450833 0.000000 16 H 2.170022 3.730870 4.486791 4.337611 1.078689 17 H 2.826460 3.498808 4.505498 3.764616 1.134547 18 O 1.552984 3.351891 3.627475 4.293168 2.318869 19 O 1.500398 2.361469 2.223096 3.201438 3.260432 16 17 18 19 16 H 0.000000 17 H 1.820790 0.000000 18 O 2.013168 3.438511 0.000000 19 O 3.411698 4.296560 2.060483 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 1.839575 1.400433 -0.100997 2 6 0 0.606171 0.742539 0.219032 3 6 0 0.588249 -0.676020 0.281376 4 6 0 1.823172 -1.382288 0.026648 5 6 0 2.978692 -0.723369 -0.290546 6 6 0 2.988043 0.700681 -0.355202 7 1 0 1.816061 2.491098 -0.143390 8 1 0 1.790537 -2.471403 0.098935 9 1 0 3.909958 -1.253097 -0.490699 10 1 0 3.924677 1.197210 -0.609493 11 16 0 -1.619759 -0.020560 0.085269 12 6 0 -0.603007 1.513734 0.483640 13 1 0 -1.008948 2.279257 -0.175226 14 1 0 -0.260474 1.968632 1.415394 15 6 0 -0.645351 -1.387172 0.709210 16 1 0 -1.420002 -2.125472 0.573568 17 1 0 0.156982 -1.772765 1.412614 18 8 0 -2.310556 -1.035489 -0.865771 19 8 0 -2.745183 0.896023 -0.294851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3480066 0.7502107 0.6120490 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 342.6518513719 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.013632 0.005994 -0.010774 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.171354076376 A.U. after 18 cycles NFock= 17 Conv=0.90D-08 -V/T= 1.0050 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 0.018969843 -0.001178681 0.000496360 2 6 -0.060319765 0.010458132 -0.014991255 3 6 -0.061594920 -0.011049212 -0.037158958 4 6 0.021383947 0.000940116 -0.002820069 5 6 -0.006617902 -0.014641447 0.001067090 6 6 -0.008494973 0.013471732 -0.000004968 7 1 -0.001513225 -0.000395167 -0.000184509 8 1 -0.001675691 0.000159466 -0.001848102 9 1 0.000648817 0.001796381 -0.000382967 10 1 0.001032145 -0.001515615 -0.000137685 11 16 0.130161461 -0.018733684 -0.087321518 12 6 -0.021071347 0.047715532 -0.001379632 13 1 -0.004007248 -0.007800693 -0.001957152 14 1 0.033158703 -0.005271751 0.011297067 15 6 -0.018781327 -0.049788829 0.034063323 16 1 -0.019593807 0.030267462 -0.013607277 17 1 0.049168804 0.020276216 0.040147722 18 8 -0.051379178 0.015474398 0.022644042 19 8 0.000525662 -0.030184356 0.052078486 ------------------------------------------------------------------- Cartesian Forces: Max 0.130161461 RMS 0.031493655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048404030 RMS 0.012061634 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.15292 -0.05250 -0.01875 -0.00979 -0.00248 Eigenvalues --- 0.00263 0.00489 0.00953 0.01143 0.01524 Eigenvalues --- 0.02036 0.02274 0.02308 0.02497 0.02709 Eigenvalues --- 0.03009 0.03425 0.03492 0.04981 0.05747 Eigenvalues --- 0.07056 0.08725 0.09130 0.10864 0.10913 Eigenvalues --- 0.11132 0.11238 0.12152 0.14247 0.14581 Eigenvalues --- 0.14788 0.18192 0.18419 0.20063 0.22053 Eigenvalues --- 0.23521 0.25885 0.26520 0.26637 0.27296 Eigenvalues --- 0.27822 0.27954 0.29167 0.34880 0.35622 Eigenvalues --- 0.38788 0.42101 0.46794 0.66481 0.71015 Eigenvalues --- 0.76176 RFO step: Lambda=-1.75739232D-01 EMin=-1.52920734D-01 Quartic linear search produced a step of 0.78906. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.08990767 RMS(Int)= 0.05213213 Iteration 2 RMS(Cart)= 0.04865386 RMS(Int)= 0.01883808 Iteration 3 RMS(Cart)= 0.00580088 RMS(Int)= 0.01731393 Iteration 4 RMS(Cart)= 0.00021414 RMS(Int)= 0.01731281 Iteration 5 RMS(Cart)= 0.00001002 RMS(Int)= 0.01731281 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.01731281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70998 -0.01108 -0.03913 0.00839 -0.03093 2.67905 R2 2.58641 0.00837 0.02188 -0.00869 0.01372 2.60012 R3 2.06309 0.00033 0.00170 -0.00110 0.00060 2.06369 R4 2.68349 -0.00942 -0.06691 0.07123 -0.00353 2.67996 R5 2.75594 0.04489 0.11511 -0.15174 -0.03556 2.72038 R6 2.73112 -0.01373 -0.02810 -0.01226 -0.04089 2.69023 R7 2.80963 0.04840 0.14157 -0.17096 -0.03539 2.77424 R8 2.58417 0.00878 0.02062 -0.00838 0.01246 2.59664 R9 2.06358 0.00012 0.00195 -0.00310 -0.00114 2.06244 R10 2.69389 -0.00688 -0.03234 0.02770 -0.00390 2.69000 R11 2.05965 0.00025 0.00123 -0.00167 -0.00044 2.05921 R12 2.06014 -0.00017 0.00148 -0.00011 0.00137 2.06151 R13 3.55878 -0.01756 -0.11032 -0.12101 -0.21869 3.34009 R14 3.38383 0.02438 0.06154 -0.09293 -0.03420 3.34963 R15 2.93471 -0.02124 -0.25316 -0.00068 -0.25384 2.68087 R16 2.83534 -0.00097 -0.12850 0.18161 0.05311 2.88845 R17 2.05704 0.00591 0.01843 0.00249 0.02092 2.07796 R18 2.06355 0.00876 0.02185 -0.05831 -0.03646 2.02709 R19 2.03843 0.01236 0.00864 -0.06533 -0.05669 1.98174 R20 2.14398 0.00918 0.06416 -0.06597 -0.00181 2.14217 A1 2.12775 -0.00330 -0.00238 -0.01658 -0.02018 2.10757 A2 2.03583 0.00323 0.00281 0.01604 0.01945 2.05527 A3 2.11955 0.00005 -0.00048 0.00057 0.00070 2.12025 A4 2.07024 0.00410 0.01325 -0.00450 0.00976 2.07999 A5 2.10715 0.00491 0.00601 0.03991 0.05058 2.15774 A6 2.10577 -0.00902 -0.01928 -0.03543 -0.06044 2.04533 A7 2.05969 0.00388 0.00821 0.00919 0.02023 2.07992 A8 2.09546 -0.00993 -0.02684 -0.01274 -0.05347 2.04198 A9 2.12461 0.00557 0.01623 0.00097 0.02499 2.14960 A10 2.12638 -0.00302 -0.00330 -0.01563 -0.02082 2.10556 A11 2.03777 0.00327 0.00395 0.01528 0.02017 2.05794 A12 2.11903 -0.00025 -0.00065 0.00035 0.00065 2.11968 A13 2.09140 -0.00026 -0.00782 0.01274 0.00432 2.09572 A14 2.12987 -0.00182 0.00024 -0.01346 -0.01293 2.11694 A15 2.06188 0.00207 0.00755 0.00069 0.00853 2.07041 A16 2.09070 -0.00140 -0.00810 0.01470 0.00632 2.09702 A17 2.13104 -0.00118 0.00082 -0.01433 -0.01337 2.11767 A18 2.06144 0.00258 0.00728 -0.00037 0.00705 2.06849 A19 1.82790 -0.00563 0.00161 -0.01684 -0.05071 1.77719 A20 2.69552 -0.00339 -0.07841 -0.16396 -0.23402 2.46150 A21 1.53164 -0.00786 -0.03543 0.04726 0.03783 1.56947 A22 1.52745 -0.00408 0.00399 0.01741 -0.02399 1.50346 A23 2.86753 0.01568 0.05242 -0.03894 0.02074 2.88827 A24 1.48112 0.01492 0.03596 0.00978 0.09052 1.57163 A25 1.54923 0.01389 0.02523 0.04867 0.09806 1.64729 A26 2.17884 -0.01795 -0.06256 -0.05007 -0.10991 2.06893 A27 1.68608 0.01357 0.04759 0.01089 0.04893 1.73501 A28 1.81685 -0.00160 -0.01398 0.04983 0.03202 1.84886 A29 2.33124 -0.01264 -0.01120 -0.08569 -0.10488 2.22637 A30 1.91822 0.00207 0.00493 0.00663 0.01533 1.93355 A31 1.55698 0.00409 -0.01914 0.03518 0.04753 1.60451 A32 1.32246 0.01055 0.04549 -0.03538 0.14282 1.46528 A33 1.65867 0.01561 0.06927 0.06814 0.12238 1.78104 A34 2.60654 0.00184 -0.11921 -0.18704 -0.32316 2.28337 A35 1.93179 -0.01858 0.00987 0.07213 0.08370 2.01549 A36 3.21565 0.01970 0.05013 0.10331 0.16991 3.38556 A37 2.66670 -0.02209 -0.17312 -0.12313 -0.28688 2.37982 D1 0.00833 0.00210 0.00722 -0.00119 0.00710 0.01543 D2 -3.14013 0.00225 0.00314 -0.00366 -0.00351 3.13954 D3 3.13828 0.00061 0.00110 0.00184 0.00427 -3.14064 D4 -0.01017 0.00076 -0.00298 -0.00064 -0.00635 -0.01652 D5 -0.01169 -0.00048 -0.00648 -0.00048 -0.00749 -0.01918 D6 3.12963 -0.00101 -0.00644 0.00241 -0.00419 3.12544 D7 -3.14109 0.00106 -0.00008 -0.00374 -0.00467 3.13743 D8 0.00023 0.00054 -0.00003 -0.00085 -0.00136 -0.00113 D9 0.00747 -0.00202 0.00014 0.00394 0.00342 0.01089 D10 3.06175 -0.00789 -0.04533 -0.02883 -0.06768 2.99407 D11 -3.12726 -0.00223 0.00419 0.00610 0.01292 -3.11434 D12 -0.07299 -0.00810 -0.04128 -0.02667 -0.05817 -0.13116 D13 2.77388 -0.00093 -0.00251 0.03125 0.02706 2.80093 D14 0.91739 -0.00568 0.00736 -0.05603 -0.05024 0.86714 D15 -1.17493 -0.01065 -0.01025 -0.04761 -0.05183 -1.22676 D16 -0.37472 -0.00072 -0.00664 0.02885 0.01690 -0.35782 D17 -2.23121 -0.00547 0.00323 -0.05843 -0.06040 -2.29161 D18 1.95966 -0.01045 -0.01438 -0.05001 -0.06198 1.89768 D19 -0.02068 0.00054 -0.00831 -0.00521 -0.01341 -0.03409 D20 3.12153 -0.00028 -0.00797 -0.00496 -0.01255 3.10899 D21 -3.07342 0.00734 0.03874 0.02885 0.06644 -3.00698 D22 0.06880 0.00652 0.03907 0.02910 0.06731 0.13611 D23 0.48920 0.00692 0.04024 0.00117 0.03961 0.52881 D24 -2.18126 0.01276 0.21533 0.21987 0.42609 -1.75517 D25 -2.74304 0.00069 -0.00713 -0.03246 -0.03504 -2.77808 D26 0.86969 0.00653 0.16796 0.18624 0.35143 1.22112 D27 0.01779 0.00101 0.00920 0.00376 0.01301 0.03080 D28 -3.13330 0.00004 0.00427 0.00146 0.00579 -3.12752 D29 -3.12445 0.00186 0.00885 0.00351 0.01212 -3.11233 D30 0.00764 0.00090 0.00392 0.00120 0.00490 0.01253 D31 -0.00144 -0.00107 -0.00183 -0.00082 -0.00264 -0.00408 D32 3.14041 -0.00056 -0.00187 -0.00359 -0.00585 3.13456 D33 -3.13390 -0.00012 0.00292 0.00148 0.00451 -3.12939 D34 0.00795 0.00039 0.00288 -0.00130 0.00130 0.00926 D35 0.62157 0.00596 0.03944 -0.02629 0.00492 0.62649 D36 2.81568 -0.00891 -0.02052 -0.05651 -0.07129 2.74438 D37 -1.08795 -0.02472 -0.05065 -0.07846 -0.12537 -1.21331 D38 -1.41145 0.03529 0.15766 0.18765 0.31702 -1.09442 D39 0.78266 0.02041 0.09770 0.15743 0.24082 1.02347 D40 -3.12097 0.00460 0.06757 0.13548 0.18674 -2.93423 D41 -2.68837 0.01426 0.08120 -0.05022 0.02346 -2.66491 D42 -0.49427 -0.00062 0.02124 -0.08045 -0.05275 -0.54701 D43 1.88529 -0.01643 -0.00889 -0.10240 -0.10682 1.77847 D44 -0.64413 -0.00902 -0.05348 0.01492 -0.02959 -0.67372 D45 2.97235 0.01306 0.11964 0.13804 0.25729 -3.05354 D46 0.39682 0.02041 0.23228 0.19384 0.38991 0.78673 D47 2.10060 -0.01819 -0.14397 -0.17312 -0.30557 1.79503 D48 -0.56610 0.00390 0.02915 -0.04999 -0.01869 -0.58479 D49 3.14155 0.01124 0.14179 0.00581 0.11393 -3.02770 D50 -3.11872 -0.00378 -0.09297 0.01818 -0.05871 3.10575 D51 0.49776 0.01830 0.08015 0.14131 0.22817 0.72593 D52 -2.07777 0.02565 0.19279 0.19711 0.36079 -1.71698 Item Value Threshold Converged? Maximum Force 0.048404 0.000450 NO RMS Force 0.012062 0.000300 NO Maximum Displacement 0.588905 0.001800 NO RMS Displacement 0.130928 0.001200 NO Predicted change in Energy=-1.495181D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651010 -1.360141 -0.031570 2 6 0 0.577714 -0.652972 -0.033994 3 6 0 0.559404 0.764659 -0.068708 4 6 0 -0.692505 1.442198 -0.086710 5 6 0 -1.870819 0.735744 -0.111071 6 6 0 -1.850178 -0.687266 -0.080618 7 1 0 -0.609938 -2.451070 -0.003607 8 1 0 -0.682889 2.533541 -0.081957 9 1 0 -2.834645 1.243413 -0.138117 10 1 0 -2.800760 -1.222318 -0.094256 11 16 0 2.739415 0.109993 -0.608650 12 6 0 1.866084 -1.293079 0.018038 13 1 0 2.073039 -2.115022 -0.682473 14 1 0 1.843296 -1.651142 1.028947 15 6 0 1.842170 1.452579 0.122329 16 1 0 2.300487 2.287141 -0.317221 17 1 0 1.466813 1.603665 1.181247 18 8 0 2.830164 0.926409 -1.765290 19 8 0 3.815303 -0.815665 -1.176048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417694 0.000000 3 C 2.445662 1.418175 0.000000 4 C 2.803189 2.450709 1.423608 0.000000 5 C 2.426312 2.815988 2.430765 1.374080 0.000000 6 C 1.375925 2.428582 2.813240 2.423812 1.423485 7 H 1.092059 2.155132 3.422355 3.895030 3.428870 8 H 3.894139 3.427140 2.161577 1.091396 2.155018 9 H 3.399722 3.905293 3.428352 2.151958 1.089688 10 H 2.155075 3.426642 3.903772 3.397712 2.167736 11 S 3.740228 2.363324 2.339353 3.718234 4.679040 12 C 2.518476 1.439562 2.439103 3.746877 4.254084 13 H 2.900683 2.189546 3.310644 4.544995 4.899733 14 H 2.725976 1.930773 2.947765 4.152557 4.559772 15 C 3.761785 2.461023 1.468066 2.543302 3.788749 16 H 4.700596 3.419419 2.326172 3.118503 4.455236 17 H 3.839303 2.712881 1.757757 2.509271 3.682820 18 O 4.511393 3.250440 2.839173 3.936097 4.987187 19 O 4.642654 3.436967 3.784773 5.157997 5.989410 6 7 8 9 10 6 C 0.000000 7 H 2.157575 0.000000 8 H 3.425809 4.985761 0.000000 9 H 2.167949 4.314698 2.509510 0.000000 10 H 1.090905 2.513514 4.311845 2.466354 0.000000 11 S 4.688156 4.259494 4.226483 5.707556 5.721294 12 C 3.766609 2.733513 4.598944 5.343691 4.668731 13 H 4.218098 2.787858 5.437362 5.971664 4.989673 14 H 3.975166 2.779282 5.012714 5.623489 4.797159 15 C 4.272419 4.611634 2.754294 4.688730 5.362722 16 H 5.111859 5.569521 3.002765 5.243189 6.195865 17 H 4.224110 4.707191 2.661123 4.513651 5.274967 18 O 5.229500 5.132756 4.214027 5.902393 6.254333 19 O 5.771840 4.861268 5.713839 7.038389 6.716244 11 12 13 14 15 11 S 0.000000 12 C 1.767500 0.000000 13 H 2.323833 1.099607 0.000000 14 H 2.566388 1.072691 1.787995 0.000000 15 C 1.772545 2.747742 3.664531 3.233426 0.000000 16 H 2.239991 3.622027 4.423141 4.187035 1.048691 17 H 2.655994 3.146998 4.203522 3.280046 1.133590 18 O 1.418656 3.005966 3.316026 3.927523 2.194560 19 O 1.528502 2.335213 2.228773 3.073896 3.274747 16 17 18 19 16 H 0.000000 17 H 1.845957 0.000000 18 O 2.056466 3.316546 0.000000 19 O 3.558041 4.114050 2.086271 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 1.759634 1.446706 -0.071840 2 6 0 0.565331 0.734612 0.204599 3 6 0 0.599169 -0.682566 0.245625 4 6 0 1.834344 -1.353935 0.021425 5 6 0 2.974010 -0.644338 -0.271373 6 6 0 2.936971 0.777952 -0.316414 7 1 0 1.707373 2.537226 -0.096925 8 1 0 1.843258 -2.443234 0.088455 9 1 0 3.922166 -1.148039 -0.457667 10 1 0 3.858100 1.315943 -0.544801 11 16 0 -1.654386 -0.070608 0.105721 12 6 0 -0.698391 1.370390 0.471307 13 1 0 -1.050680 2.149692 -0.219865 14 1 0 -0.485223 1.786079 1.436930 15 6 0 -0.610834 -1.364584 0.720979 16 1 0 -1.132479 -2.225247 0.426197 17 1 0 -0.034408 -1.452725 1.693086 18 8 0 -1.955225 -0.952594 -0.963944 19 8 0 -2.834691 0.815670 -0.291404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4449213 0.7698702 0.6363624 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4052970639 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.008517 0.008084 -0.016069 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.914765905682E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012830362 -0.003289273 -0.001896802 2 6 -0.072040887 0.014736124 -0.010719460 3 6 -0.063817433 -0.001914278 -0.019215859 4 6 0.017965860 0.003248157 -0.003159707 5 6 -0.008474708 -0.017304469 0.001110308 6 6 -0.009241086 0.015342638 -0.000267601 7 1 -0.001476930 0.000333579 -0.000083023 8 1 -0.000834203 -0.000096351 -0.001398841 9 1 0.000340916 0.000747338 -0.000405190 10 1 0.001121574 -0.000484814 0.000042546 11 16 0.106040542 -0.067060679 -0.060877784 12 6 -0.014483551 0.014738015 0.001314099 13 1 -0.000634407 -0.012318221 0.000589868 14 1 0.027586350 -0.012493547 0.018066053 15 6 -0.013714908 -0.034034889 0.069766044 16 1 -0.009749401 0.035685628 -0.008235145 17 1 0.039642341 0.015875418 0.016502646 18 8 -0.025555521 0.053960434 -0.061106040 19 8 0.014495091 -0.005670809 0.059973887 ------------------------------------------------------------------- Cartesian Forces: Max 0.106040542 RMS 0.030592661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079238862 RMS 0.015764344 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.99D-02 DEPred=-1.50D-01 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 8.4853D-01 3.7754D+00 Trust test= 5.34D-01 RLast= 1.26D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04620 -0.01736 -0.00931 -0.00204 0.00260 Eigenvalues --- 0.00450 0.00633 0.00954 0.01143 0.01521 Eigenvalues --- 0.02033 0.02273 0.02306 0.02494 0.02709 Eigenvalues --- 0.03010 0.03474 0.03575 0.05612 0.07011 Eigenvalues --- 0.07859 0.09089 0.10849 0.10912 0.11105 Eigenvalues --- 0.11202 0.11974 0.14108 0.14291 0.14629 Eigenvalues --- 0.17972 0.18230 0.18560 0.20195 0.24130 Eigenvalues --- 0.26182 0.26560 0.26743 0.27204 0.27685 Eigenvalues --- 0.27937 0.28787 0.29566 0.37395 0.38578 Eigenvalues --- 0.41432 0.47270 0.60968 0.66469 0.71222 Eigenvalues --- 0.78439 RFO step: Lambda=-1.00623077D-01 EMin=-4.62047158D-02 Quartic linear search produced a step of 0.34246. Iteration 1 RMS(Cart)= 0.10303556 RMS(Int)= 0.05204511 Iteration 2 RMS(Cart)= 0.04777850 RMS(Int)= 0.02141135 Iteration 3 RMS(Cart)= 0.00564456 RMS(Int)= 0.02070384 Iteration 4 RMS(Cart)= 0.00023044 RMS(Int)= 0.02070318 Iteration 5 RMS(Cart)= 0.00001270 RMS(Int)= 0.02070318 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.02070318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67905 -0.00442 -0.01059 -0.09308 -0.10354 2.57552 R2 2.60012 0.00906 0.00470 0.04838 0.05297 2.65309 R3 2.06369 -0.00039 0.00020 -0.00034 -0.00014 2.06355 R4 2.67996 -0.00024 -0.00121 -0.06972 -0.07742 2.60254 R5 2.72038 0.06817 -0.01218 0.15419 0.14014 2.86052 R6 2.69023 -0.00906 -0.01400 -0.08130 -0.09521 2.59502 R7 2.77424 0.05496 -0.01212 0.20094 0.18531 2.95955 R8 2.59664 0.01099 0.00427 0.05202 0.05619 2.65282 R9 2.06244 -0.00011 -0.00039 0.00082 0.00043 2.06287 R10 2.69000 -0.00975 -0.00133 -0.07235 -0.07392 2.61608 R11 2.05921 0.00006 -0.00015 0.00245 0.00230 2.06151 R12 2.06151 -0.00074 0.00047 -0.00127 -0.00080 2.06071 R13 3.34009 0.02526 -0.07489 -0.14350 -0.21375 3.12634 R14 3.34963 0.05107 -0.01171 0.03218 0.02601 3.37564 R15 2.68087 0.07924 -0.08693 0.18341 0.09648 2.77735 R16 2.88845 -0.00863 0.01819 -0.10199 -0.08380 2.80465 R17 2.07796 0.00871 0.00716 0.02809 0.03525 2.11321 R18 2.02709 0.02061 -0.01248 0.05309 0.04061 2.06770 R19 1.98174 0.02759 -0.01941 0.08398 0.06457 2.04631 R20 2.14217 0.00441 -0.00062 0.04176 0.04115 2.18332 A1 2.10757 -0.00192 -0.00691 -0.02018 -0.02772 2.07985 A2 2.05527 0.00247 0.00666 0.02484 0.03179 2.08706 A3 2.12025 -0.00056 0.00024 -0.00467 -0.00409 2.11616 A4 2.07999 0.00127 0.00334 0.04112 0.04617 2.12617 A5 2.15774 0.00596 0.01732 0.04612 0.06566 2.22339 A6 2.04533 -0.00726 -0.02070 -0.08693 -0.11171 1.93362 A7 2.07992 0.00208 0.00693 0.00411 0.01252 2.09244 A8 2.04198 -0.00726 -0.01831 -0.03653 -0.06255 1.97943 A9 2.14960 0.00474 0.00856 0.03503 0.04893 2.19854 A10 2.10556 -0.00178 -0.00713 -0.01236 -0.02027 2.08529 A11 2.05794 0.00177 0.00691 0.02564 0.03292 2.09086 A12 2.11968 0.00001 0.00022 -0.01327 -0.01267 2.10702 A13 2.09572 0.00052 0.00148 -0.00007 0.00036 2.09608 A14 2.11694 -0.00111 -0.00443 -0.01494 -0.01883 2.09811 A15 2.07041 0.00058 0.00292 0.01500 0.01844 2.08885 A16 2.09702 -0.00019 0.00216 -0.01200 -0.01087 2.08615 A17 2.11767 -0.00091 -0.00458 -0.00821 -0.01227 2.10540 A18 2.06849 0.00110 0.00241 0.02022 0.02315 2.09164 A19 1.77719 -0.01814 -0.01737 -0.05536 -0.11068 1.66651 A20 2.46150 -0.01634 -0.08014 -0.27996 -0.36690 2.09460 A21 1.56947 0.02608 0.01295 0.24546 0.28122 1.85069 A22 1.50346 0.00471 -0.00822 -0.11231 -0.18382 1.31963 A23 2.88827 -0.01050 0.00710 -0.24988 -0.24427 2.64400 A24 1.57163 -0.00225 0.03100 0.14188 0.31149 1.88312 A25 1.64729 0.01487 0.03358 0.15722 0.21252 1.85981 A26 2.06893 -0.00803 -0.03764 -0.10136 -0.14774 1.92119 A27 1.73501 0.00746 0.01676 0.09792 0.13979 1.87480 A28 1.84886 -0.00221 0.01096 0.05885 0.06654 1.91541 A29 2.22637 -0.00961 -0.03592 -0.22667 -0.27875 1.94762 A30 1.93355 -0.00110 0.00525 0.01112 0.00922 1.94277 A31 1.60451 0.01334 0.01628 0.07984 0.10615 1.71067 A32 1.46528 0.01205 0.04891 -0.05903 0.00812 1.47341 A33 1.78104 0.01059 0.04191 0.05910 0.09492 1.87596 A34 2.28337 -0.00307 -0.11067 0.20878 0.09458 2.37795 A35 2.01549 -0.01389 0.02866 -0.18063 -0.15440 1.86109 A36 3.38556 0.02393 0.05819 0.13895 0.20107 3.58663 A37 2.37982 -0.01408 -0.09825 -0.01397 -0.11118 2.26864 D1 0.01543 0.00162 0.00243 0.00525 0.00698 0.02241 D2 3.13954 -0.00064 -0.00120 0.02594 0.02064 -3.12300 D3 -3.14064 0.00107 0.00146 0.00367 0.00550 -3.13513 D4 -0.01652 -0.00119 -0.00217 0.02435 0.01916 0.00264 D5 -0.01918 -0.00055 -0.00257 0.01271 0.00946 -0.00972 D6 3.12544 -0.00057 -0.00143 0.00542 0.00441 3.12985 D7 3.13743 0.00000 -0.00160 0.01411 0.01067 -3.13509 D8 -0.00113 -0.00003 -0.00047 0.00683 0.00562 0.00449 D9 0.01089 -0.00145 0.00117 -0.02391 -0.02093 -0.01003 D10 2.99407 -0.00390 -0.02318 -0.00308 -0.02355 2.97052 D11 -3.11434 0.00054 0.00443 -0.04450 -0.03404 3.13480 D12 -0.13116 -0.00191 -0.01992 -0.02368 -0.03667 -0.16783 D13 2.80093 -0.00221 0.00927 0.02537 0.01900 2.81994 D14 0.86714 -0.00639 -0.01721 -0.11054 -0.12313 0.74401 D15 -1.22676 -0.00636 -0.01775 -0.14404 -0.14714 -1.37390 D16 -0.35782 -0.00436 0.00579 0.04683 0.03269 -0.32513 D17 -2.29161 -0.00853 -0.02068 -0.08908 -0.10944 -2.40105 D18 1.89768 -0.00850 -0.02123 -0.12258 -0.13345 1.76422 D19 -0.03409 0.00034 -0.00459 0.02616 0.01920 -0.01490 D20 3.10899 0.00009 -0.00430 0.01685 0.01120 3.12019 D21 -3.00698 0.00412 0.02275 0.01102 0.03331 -2.97367 D22 0.13611 0.00387 0.02305 0.00171 0.02531 0.16142 D23 0.52881 0.00581 0.01357 -0.02548 0.00403 0.53284 D24 -1.75517 0.01095 0.14592 -0.22959 -0.08539 -1.84056 D25 -2.77808 0.00293 -0.01200 -0.00717 -0.00329 -2.78138 D26 1.22112 0.00807 0.12035 -0.21127 -0.09271 1.12841 D27 0.03080 0.00070 0.00446 -0.00897 -0.00371 0.02710 D28 -3.12752 0.00017 0.00198 -0.00867 -0.00575 -3.13327 D29 -3.11233 0.00096 0.00415 0.00071 0.00440 -3.10793 D30 0.01253 0.00043 0.00168 0.00101 0.00236 0.01489 D31 -0.00408 -0.00059 -0.00090 -0.01060 -0.01065 -0.01473 D32 3.13456 -0.00057 -0.00200 -0.00356 -0.00570 3.12886 D33 -3.12939 -0.00007 0.00155 -0.01060 -0.00826 -3.13765 D34 0.00926 -0.00005 0.00045 -0.00357 -0.00331 0.00595 D35 0.62649 0.00133 0.00168 -0.05831 -0.03921 0.58728 D36 2.74438 -0.00220 -0.02441 -0.09165 -0.07741 2.66697 D37 -1.21331 -0.01769 -0.04293 -0.24776 -0.24092 -1.45424 D38 -1.09442 0.02339 0.10857 0.30842 0.34594 -0.74849 D39 1.02347 0.01985 0.08247 0.27508 0.30773 1.33121 D40 -2.93423 0.00436 0.06395 0.11898 0.14422 -2.79000 D41 -2.66491 -0.00532 0.00803 -0.22114 -0.21917 -2.88408 D42 -0.54701 -0.00885 -0.01806 -0.25448 -0.25737 -0.80439 D43 1.77847 -0.02434 -0.03658 -0.41059 -0.42089 1.35758 D44 -0.67372 -0.00364 -0.01013 0.06440 0.04355 -0.63017 D45 -3.05354 0.01043 0.08811 0.07836 0.15473 -2.89881 D46 0.78673 0.02403 0.13353 0.04251 0.15896 0.94569 D47 1.79503 -0.02215 -0.10464 -0.26167 -0.33759 1.45745 D48 -0.58479 -0.00807 -0.00640 -0.24770 -0.22641 -0.81120 D49 -3.02770 0.00552 0.03902 -0.28356 -0.22218 3.03331 D50 3.10575 -0.00100 -0.02011 0.14883 0.11593 -3.06150 D51 0.72593 0.01308 0.07814 0.16280 0.22711 0.95304 D52 -1.71698 0.02668 0.12355 0.12694 0.23134 -1.48564 Item Value Threshold Converged? Maximum Force 0.079239 0.000450 NO RMS Force 0.015764 0.000300 NO Maximum Displacement 0.676765 0.001800 NO RMS Displacement 0.137943 0.001200 NO Predicted change in Energy=-1.311155D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696906 -1.355126 -0.045119 2 6 0 0.473699 -0.657442 -0.065866 3 6 0 0.498133 0.719329 -0.090344 4 6 0 -0.680122 1.424464 -0.106251 5 6 0 -1.900396 0.730537 -0.115538 6 6 0 -1.912412 -0.653224 -0.076230 7 1 0 -0.673550 -2.446571 -0.019886 8 1 0 -0.659202 2.515888 -0.105373 9 1 0 -2.843422 1.278587 -0.136032 10 1 0 -2.862912 -1.187711 -0.071588 11 16 0 2.873050 -0.008912 -0.593473 12 6 0 1.879108 -1.219720 -0.061472 13 1 0 1.944739 -2.094494 -0.754991 14 1 0 2.112723 -1.509533 0.967442 15 6 0 1.926878 1.320456 0.133467 16 1 0 2.276634 2.246554 -0.305391 17 1 0 1.528482 1.582888 1.185738 18 8 0 2.472035 0.822061 -1.737469 19 8 0 4.164585 -0.657365 -0.931351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362904 0.000000 3 C 2.394479 1.377206 0.000000 4 C 2.780312 2.380602 1.373227 0.000000 5 C 2.409012 2.750506 2.398688 1.403813 0.000000 6 C 1.403955 2.386137 2.773955 2.415827 1.384371 7 H 1.091986 2.125859 3.376496 3.872003 3.407097 8 H 3.871666 3.369725 2.137117 1.091625 2.174430 9 H 3.398859 3.841409 3.388339 2.168417 1.090906 10 H 2.172628 3.378490 3.864425 3.404296 2.146635 11 S 3.854551 2.540835 2.534503 3.862250 4.853966 12 C 2.579622 1.513720 2.380722 3.680132 4.253361 13 H 2.833526 2.168864 3.232960 4.437772 4.814018 14 H 2.990507 2.116644 2.948498 4.190601 4.721852 15 C 3.751649 2.462426 1.566128 2.620063 3.880468 16 H 4.677796 3.426534 2.354087 3.075369 4.447688 17 H 3.885780 2.774556 1.853575 2.563643 3.765240 18 O 4.200759 2.996086 2.572909 3.599980 4.664460 19 O 4.990628 3.791003 4.005677 5.337226 6.275015 6 7 8 9 10 6 C 0.000000 7 H 2.180378 0.000000 8 H 3.408027 4.963215 0.000000 9 H 2.145285 4.312613 2.510512 0.000000 10 H 1.090481 2.526006 4.309771 2.467217 0.000000 11 S 4.856266 4.341607 4.369170 5.877495 5.879046 12 C 3.833635 2.832482 4.516603 5.343162 4.742139 13 H 4.173199 2.742221 5.334616 5.889590 4.939919 14 H 4.245495 3.100996 5.003849 5.792637 5.093142 15 C 4.321982 4.579982 2.859004 4.778089 5.410641 16 H 5.099934 5.550722 2.954941 5.213502 6.185771 17 H 4.293310 4.747527 2.706181 4.577469 5.342418 18 O 4.915236 4.850644 3.916303 5.570197 5.939360 19 O 6.136867 5.238279 5.832726 7.313863 7.099730 11 12 13 14 15 11 S 0.000000 12 C 1.654388 0.000000 13 H 2.288560 1.118260 0.000000 14 H 2.294867 1.094181 1.826793 0.000000 15 C 1.786309 2.548093 3.528677 2.956161 0.000000 16 H 2.350708 3.497510 4.376870 3.969276 1.082858 17 H 2.739942 3.087569 4.178856 3.154688 1.155364 18 O 1.469712 2.707285 3.122434 3.589146 2.011465 19 O 1.484155 2.509250 2.650313 2.922625 3.170638 16 17 18 19 16 H 0.000000 17 H 1.795452 0.000000 18 O 2.029337 3.164536 0.000000 19 O 3.519791 4.055840 2.388148 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 1.786431 1.452057 -0.058780 2 6 0 0.650274 0.729781 0.153287 3 6 0 0.667022 -0.645399 0.226044 4 6 0 1.850539 -1.324465 0.071419 5 6 0 3.031150 -0.607029 -0.177846 6 6 0 3.004237 0.775920 -0.234500 7 1 0 1.731889 2.541745 -0.103953 8 1 0 1.865458 -2.413204 0.149323 9 1 0 3.976642 -1.134818 -0.310351 10 1 0 3.925896 1.329589 -0.416554 11 16 0 -1.779742 -0.006193 0.057327 12 6 0 -0.754642 1.260702 0.342194 13 1 0 -0.956343 2.081800 -0.389667 14 1 0 -0.833672 1.618597 1.373162 15 6 0 -0.688828 -1.259352 0.713375 16 1 0 -1.072690 -2.221854 0.399016 17 1 0 -0.122385 -1.436938 1.704572 18 8 0 -1.535901 -0.908407 -1.076959 19 8 0 -3.128600 0.588516 -0.114782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6660676 0.7317929 0.6218702 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1732381180 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.000709 0.011964 -0.010534 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.357134956704E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 1.0010 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 -0.020102876 -0.023827345 -0.001551421 2 6 0.031167087 -0.024733748 -0.001023331 3 6 0.028859584 0.045342229 -0.006496648 4 6 -0.013512818 0.019352531 -0.001977025 5 6 -0.003299672 0.009614739 0.000625448 6 6 -0.003874572 -0.009437606 0.000283425 7 1 -0.003192895 0.000286005 0.000155725 8 1 -0.001838160 -0.000235674 -0.001541653 9 1 0.001128315 0.001272268 -0.000558591 10 1 0.001634973 -0.001230389 0.000048473 11 16 0.034417206 0.049722307 -0.078755723 12 6 -0.038686934 -0.044035394 0.009772166 13 1 -0.001369659 -0.007610544 0.006362637 14 1 0.001882854 -0.014783790 0.007541351 15 6 -0.053237987 0.001438226 0.094708043 16 1 -0.009362876 0.012077361 -0.003219223 17 1 0.039646820 0.000459630 0.000804540 18 8 0.021757860 -0.031384544 -0.063830339 19 8 -0.012016250 0.017713740 0.038652143 ------------------------------------------------------------------- Cartesian Forces: Max 0.094708043 RMS 0.026871751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068790456 RMS 0.016159273 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.58D-02 DEPred=-1.31D-01 R= 4.25D-01 Trust test= 4.25D-01 RLast= 1.40D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01543 -0.00772 -0.00209 0.00256 0.00447 Eigenvalues --- 0.00729 0.00954 0.01142 0.01506 0.01990 Eigenvalues --- 0.02259 0.02297 0.02397 0.02703 0.03008 Eigenvalues --- 0.03442 0.03513 0.04801 0.05767 0.07377 Eigenvalues --- 0.09123 0.09616 0.10902 0.10914 0.11144 Eigenvalues --- 0.11626 0.13642 0.14097 0.14308 0.14647 Eigenvalues --- 0.18033 0.18268 0.19025 0.20598 0.24042 Eigenvalues --- 0.26164 0.26709 0.26831 0.27260 0.27920 Eigenvalues --- 0.28103 0.29613 0.38227 0.39737 0.40346 Eigenvalues --- 0.42815 0.51485 0.66449 0.70692 0.73318 Eigenvalues --- 1.68145 RFO step: Lambda=-8.28254830D-02 EMin=-1.54278409D-02 Quartic linear search produced a step of -0.17260. Iteration 1 RMS(Cart)= 0.11035509 RMS(Int)= 0.02902070 Iteration 2 RMS(Cart)= 0.02165468 RMS(Int)= 0.00894562 Iteration 3 RMS(Cart)= 0.00121921 RMS(Int)= 0.00890285 Iteration 4 RMS(Cart)= 0.00002367 RMS(Int)= 0.00890283 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00890283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57552 0.02998 0.01787 0.02664 0.04433 2.61985 R2 2.65309 0.00506 -0.00914 0.00450 -0.00475 2.64834 R3 2.06355 -0.00035 0.00002 -0.00086 -0.00084 2.06272 R4 2.60254 0.05149 0.01336 0.05507 0.06351 2.66605 R5 2.86052 -0.00349 -0.02419 0.02142 -0.00605 2.85447 R6 2.59502 0.02176 0.01643 -0.00520 0.01131 2.60633 R7 2.95955 -0.00798 -0.03199 0.01969 -0.01319 2.94636 R8 2.65282 0.00566 -0.00970 0.00632 -0.00317 2.64965 R9 2.06287 -0.00027 -0.00007 -0.00063 -0.00071 2.06216 R10 2.61608 0.01771 0.01276 0.00685 0.01971 2.63579 R11 2.06151 -0.00033 -0.00040 0.00050 0.00010 2.06162 R12 2.06071 -0.00082 0.00014 -0.00079 -0.00065 2.06006 R13 3.12634 0.06879 0.03689 0.20934 0.24910 3.37544 R14 3.37564 0.05238 -0.00449 0.22739 0.22712 3.60275 R15 2.77735 0.02600 -0.01665 -0.10708 -0.12373 2.65362 R16 2.80465 -0.02700 0.01446 -0.04634 -0.03188 2.77277 R17 2.11321 0.00193 -0.00608 -0.00108 -0.00716 2.10605 R18 2.06770 0.01141 -0.00701 0.01875 0.01174 2.07944 R19 2.04631 0.00861 -0.01114 -0.05245 -0.06359 1.98271 R20 2.18332 -0.01283 -0.00710 -0.02323 -0.03033 2.15299 A1 2.07985 -0.00314 0.00478 0.00123 0.00514 2.08499 A2 2.08706 0.00483 -0.00549 0.00896 0.00388 2.09095 A3 2.11616 -0.00168 0.00071 -0.01037 -0.00924 2.10692 A4 2.12617 -0.00547 -0.00797 -0.01688 -0.02325 2.10292 A5 2.22339 -0.00083 -0.01133 -0.04669 -0.05569 2.16770 A6 1.93362 0.00627 0.01928 0.06330 0.07494 2.00857 A7 2.09244 -0.00460 -0.00216 0.00263 0.00017 2.09261 A8 1.97943 0.00506 0.01080 0.03181 0.03684 2.01627 A9 2.19854 -0.00078 -0.00845 -0.04742 -0.05279 2.14575 A10 2.08529 -0.00104 0.00350 0.00214 0.00522 2.09051 A11 2.09086 0.00243 -0.00568 0.00472 -0.00078 2.09009 A12 2.10702 -0.00139 0.00219 -0.00680 -0.00444 2.10258 A13 2.09608 0.00728 -0.00006 0.00442 0.00407 2.10014 A14 2.09811 -0.00537 0.00325 -0.00976 -0.00637 2.09173 A15 2.08885 -0.00192 -0.00318 0.00518 0.00214 2.09099 A16 2.08615 0.00692 0.00188 0.00545 0.00669 2.09284 A17 2.10540 -0.00539 0.00212 -0.01107 -0.00866 2.09674 A18 2.09164 -0.00152 -0.00400 0.00564 0.00194 2.09357 A19 1.66651 -0.00605 0.01910 0.00095 -0.00150 1.66501 A20 2.09460 -0.00340 0.06333 -0.19998 -0.14125 1.95335 A21 1.85069 0.02316 -0.04854 0.10295 0.00026 1.85095 A22 1.31963 0.04924 0.03173 0.06289 0.13198 1.45161 A23 2.64400 -0.03166 0.04216 -0.29843 -0.24568 2.39832 A24 1.88312 -0.03080 -0.05376 0.23098 0.20872 2.09184 A25 1.85981 -0.01378 -0.03668 -0.13624 -0.16627 1.69354 A26 1.92119 0.01292 0.02550 0.09576 0.10896 2.03014 A27 1.87480 -0.00594 -0.02413 -0.02209 -0.04121 1.83360 A28 1.91541 -0.00093 -0.01149 -0.09974 -0.10731 1.80809 A29 1.94762 0.01652 0.04811 0.19171 0.23989 2.18751 A30 1.94277 -0.00883 -0.00159 -0.03024 -0.02850 1.91427 A31 1.71067 -0.00587 -0.01832 -0.11425 -0.12951 1.58116 A32 1.47341 0.02006 -0.00140 0.23951 0.24398 1.71738 A33 1.87596 0.01064 -0.01638 0.04688 0.02767 1.90364 A34 2.37795 -0.00903 -0.01632 -0.10031 -0.11198 2.26598 A35 1.86109 -0.00695 0.02665 0.01099 0.03453 1.89562 A36 3.58663 0.00477 -0.03471 -0.06737 -0.10183 3.48480 A37 2.26864 -0.01170 0.01919 -0.15937 -0.14272 2.12592 D1 0.02241 0.00184 -0.00121 0.03536 0.03256 0.05497 D2 -3.12300 -0.00606 -0.00356 -0.06131 -0.06447 3.09572 D3 -3.13513 0.00235 -0.00095 0.02295 0.02089 -3.11425 D4 0.00264 -0.00554 -0.00331 -0.07373 -0.07614 -0.07350 D5 -0.00972 -0.00167 -0.00163 -0.03740 -0.03848 -0.04821 D6 3.12985 -0.00059 -0.00076 -0.02700 -0.02733 3.10252 D7 -3.13509 -0.00225 -0.00184 -0.02495 -0.02683 3.12127 D8 0.00449 -0.00118 -0.00097 -0.01455 -0.01568 -0.01119 D9 -0.01003 -0.00065 0.00361 -0.00109 0.00368 -0.00635 D10 2.97052 -0.00274 0.00407 -0.08670 -0.08229 2.88823 D11 3.13480 0.00607 0.00588 0.08126 0.09250 -3.05588 D12 -0.16783 0.00398 0.00633 -0.00435 0.00653 -0.16130 D13 2.81994 -0.00872 -0.00328 -0.03718 -0.03994 2.77999 D14 0.74401 -0.00659 0.02125 0.10938 0.13388 0.87790 D15 -1.37390 0.00021 0.02540 0.10338 0.13165 -1.24225 D16 -0.32513 -0.01592 -0.00564 -0.12517 -0.13241 -0.45753 D17 -2.40105 -0.01379 0.01889 0.02140 0.04142 -2.35963 D18 1.76422 -0.00699 0.02303 0.01539 0.03919 1.80341 D19 -0.01490 -0.00083 -0.00331 -0.03083 -0.03400 -0.04890 D20 3.12019 0.00032 -0.00193 -0.02079 -0.02203 3.09815 D21 -2.97367 0.00104 -0.00575 0.05769 0.04922 -2.92445 D22 0.16142 0.00219 -0.00437 0.06773 0.06118 0.22260 D23 0.53284 0.00879 -0.00070 0.10514 0.10340 0.63624 D24 -1.84056 0.01590 0.01474 0.18271 0.19969 -1.64087 D25 -2.78138 0.00618 0.00057 0.01952 0.02069 -2.76069 D26 1.12841 0.01330 0.01600 0.09709 0.11698 1.24539 D27 0.02710 0.00124 0.00064 0.02841 0.02849 0.05558 D28 -3.13327 0.00092 0.00099 0.01899 0.02004 -3.11323 D29 -3.10793 0.00006 -0.00076 0.01823 0.01642 -3.09151 D30 0.01489 -0.00026 -0.00041 0.00881 0.00797 0.02287 D31 -0.01473 -0.00001 0.00184 0.00575 0.00797 -0.00676 D32 3.12886 -0.00107 0.00098 -0.00455 -0.00314 3.12572 D33 -3.13765 0.00034 0.00143 0.01528 0.01650 -3.12114 D34 0.00595 -0.00072 0.00057 0.00498 0.00539 0.01133 D35 0.58728 0.01527 0.00677 0.16517 0.16431 0.75159 D36 2.66697 0.02222 0.01336 0.14679 0.16686 2.83384 D37 -1.45424 0.02177 0.04158 0.17025 0.21442 -1.23982 D38 -0.74849 -0.03830 -0.05971 0.08404 0.02012 -0.72836 D39 1.33121 -0.03135 -0.05312 0.06566 0.02267 1.35388 D40 -2.79000 -0.03181 -0.02489 0.08912 0.07023 -2.71978 D41 -2.88408 -0.01426 0.03783 -0.17654 -0.15485 -3.03893 D42 -0.80439 -0.00731 0.04442 -0.19492 -0.15230 -0.95668 D43 1.35758 -0.00777 0.07265 -0.17146 -0.10474 1.25284 D44 -0.63017 -0.01443 -0.00752 -0.16230 -0.16430 -0.79447 D45 -2.89881 -0.00273 -0.02671 -0.00293 -0.02157 -2.92039 D46 0.94569 0.00728 -0.02744 0.05172 0.03083 0.97652 D47 1.45745 -0.01824 0.05827 -0.37134 -0.30607 1.15138 D48 -0.81120 -0.00654 0.03908 -0.21197 -0.16335 -0.97454 D49 3.03331 0.00347 0.03835 -0.15732 -0.11094 2.92237 D50 -3.06150 0.00393 -0.02001 0.19834 0.15728 -2.90423 D51 0.95304 0.01563 -0.03920 0.35771 0.30000 1.25304 D52 -1.48564 0.02564 -0.03993 0.41237 0.35240 -1.13324 Item Value Threshold Converged? Maximum Force 0.068790 0.000450 NO RMS Force 0.016159 0.000300 NO Maximum Displacement 0.589378 0.001800 NO RMS Displacement 0.122134 0.001200 NO Predicted change in Energy=-8.705125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677921 -1.351442 -0.069903 2 6 0 0.522444 -0.658765 -0.106386 3 6 0 0.534646 0.751911 -0.121741 4 6 0 -0.654836 1.449886 -0.107967 5 6 0 -1.871337 0.753326 -0.138246 6 6 0 -1.885213 -0.641218 -0.115290 7 1 0 -0.673849 -2.442335 -0.032449 8 1 0 -0.642364 2.540674 -0.078744 9 1 0 -2.812522 1.304789 -0.154223 10 1 0 -2.834952 -1.176306 -0.124072 11 16 0 2.816772 0.021927 -0.743266 12 6 0 1.881787 -1.309838 -0.006562 13 1 0 2.068846 -2.170383 -0.689582 14 1 0 1.963443 -1.642233 1.039243 15 6 0 1.910616 1.415284 0.190631 16 1 0 2.154119 2.336739 -0.248076 17 1 0 1.769618 1.571622 1.310322 18 8 0 2.160150 0.569864 -1.857038 19 8 0 4.191696 -0.472840 -0.876379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386365 0.000000 3 C 2.428395 1.410812 0.000000 4 C 2.801682 2.415036 1.379212 0.000000 5 C 2.420530 2.779425 2.406040 1.402137 0.000000 6 C 1.401440 2.407738 2.792233 2.426231 1.394802 7 H 1.091543 2.148885 3.416378 3.893000 3.414297 8 H 3.892289 3.404989 2.141699 1.091251 2.169914 9 H 3.408694 3.870378 3.392677 2.163054 1.090961 10 H 2.164807 3.397097 3.882295 3.413217 2.156904 11 S 3.814766 2.476469 2.475333 3.807195 4.783238 12 C 2.560830 1.510521 2.465535 3.749775 4.284849 13 H 2.932472 2.239747 3.349032 4.567611 4.937316 14 H 2.879508 2.087140 3.020144 4.211019 4.672336 15 C 3.797786 2.513349 1.559146 2.583002 3.853507 16 H 4.653480 3.414013 2.269435 2.948960 4.327073 17 H 4.054599 2.921837 2.061041 2.811466 4.003063 18 O 3.865218 2.693769 2.384672 3.428969 4.386432 19 O 5.013534 3.753781 3.929824 5.270314 6.229663 6 7 8 9 10 6 C 0.000000 7 H 2.172162 0.000000 8 H 3.416203 4.983324 0.000000 9 H 2.156005 4.316212 2.498539 0.000000 10 H 1.090138 2.506310 4.315720 2.481379 0.000000 11 S 4.789862 4.331546 4.330277 5.803590 5.810434 12 C 3.827423 2.795442 4.604671 5.375371 4.720092 13 H 4.278170 2.833401 5.469720 6.015910 5.035397 14 H 4.140910 2.957025 5.053399 5.737520 4.959333 15 C 4.327945 4.648705 2.802994 4.737000 5.416253 16 H 5.020166 5.557288 2.809018 5.073584 6.103089 17 H 4.504090 4.887271 2.947240 4.817894 5.550735 18 O 4.567862 4.520400 3.860117 5.307273 5.568062 19 O 6.126699 5.316453 5.752011 7.262269 7.101733 11 12 13 14 15 11 S 0.000000 12 C 1.786205 0.000000 13 H 2.317002 1.114471 0.000000 14 H 2.583590 1.100392 1.810770 0.000000 15 C 1.906496 2.732399 3.695513 3.173539 0.000000 16 H 2.458185 3.664699 4.529497 4.186379 1.049208 17 H 2.777645 3.170107 4.253441 3.231086 1.139312 18 O 1.404235 2.652363 2.979974 3.649728 2.229338 19 O 1.467286 2.606306 2.724526 3.162626 3.147515 16 17 18 19 16 H 0.000000 17 H 1.778160 0.000000 18 O 2.389694 3.344877 0.000000 19 O 3.527069 3.850708 2.485177 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 1.741970 1.460044 -0.012701 2 6 0 0.576204 0.732995 0.172770 3 6 0 0.612231 -0.676397 0.224805 4 6 0 1.813458 -1.339092 0.082981 5 6 0 2.984582 -0.611139 -0.171068 6 6 0 2.951974 0.782586 -0.215124 7 1 0 1.704775 2.550877 -0.025576 8 1 0 1.844737 -2.426863 0.164232 9 1 0 3.930833 -1.136065 -0.309835 10 1 0 3.868919 1.342960 -0.398406 11 16 0 -1.763611 -0.043592 -0.061913 12 6 0 -0.773263 1.349929 0.455619 13 1 0 -1.095399 2.168709 -0.228394 14 1 0 -0.702370 1.733120 1.484697 15 6 0 -0.673418 -1.361222 0.780736 16 1 0 -0.949346 -2.310441 0.429050 17 1 0 -0.353720 -1.455889 1.870169 18 8 0 -1.269877 -0.629308 -1.238790 19 8 0 -3.159258 0.404914 0.000858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5588899 0.7483912 0.6416354 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6917753257 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.024082 0.007043 -0.005465 Ang= -2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185214860931E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9995 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 -0.001569624 -0.006506252 -0.005750105 2 6 0.002098558 -0.015589119 0.006473236 3 6 0.020738655 0.022987603 0.024292772 4 6 -0.007913099 0.011086161 -0.004279339 5 6 -0.003465467 -0.000754558 0.000281921 6 6 -0.002956668 0.001096399 0.000413926 7 1 -0.001218052 0.001385583 0.000152106 8 1 -0.001237157 -0.000648619 -0.000877989 9 1 0.001071801 0.000031411 -0.000412034 10 1 0.001207064 -0.000032907 0.000299133 11 16 0.016521068 0.001431961 0.046891395 12 6 -0.013157173 0.010627003 -0.019058876 13 1 -0.008401910 -0.004888468 0.009156116 14 1 0.014077349 0.000497750 -0.002541963 15 6 -0.021528461 -0.050200725 0.031877039 16 1 -0.000630201 0.017583413 -0.008513067 17 1 0.021304186 -0.004511605 -0.016190346 18 8 0.003772335 -0.005630366 -0.076105828 19 8 -0.018713205 0.022035337 0.013891902 ------------------------------------------------------------------- Cartesian Forces: Max 0.076105828 RMS 0.017593181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056402541 RMS 0.010732084 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.42D-02 DEPred=-8.71D-02 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 1.4270D+00 3.3627D+00 Trust test= 6.23D-01 RLast= 1.12D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14940 -0.00702 -0.00211 0.00258 0.00427 Eigenvalues --- 0.00693 0.00953 0.01142 0.01505 0.02022 Eigenvalues --- 0.02270 0.02299 0.02391 0.02702 0.03008 Eigenvalues --- 0.03449 0.03498 0.04701 0.05580 0.07138 Eigenvalues --- 0.09008 0.09219 0.09752 0.10907 0.10927 Eigenvalues --- 0.11156 0.12439 0.14255 0.14557 0.14627 Eigenvalues --- 0.17431 0.17885 0.18636 0.19752 0.22589 Eigenvalues --- 0.24146 0.26102 0.26831 0.26947 0.27304 Eigenvalues --- 0.27919 0.28248 0.29966 0.38369 0.39952 Eigenvalues --- 0.42058 0.48351 0.66386 0.70206 0.72746 Eigenvalues --- 1.58215 RFO step: Lambda=-1.74066735D-01 EMin=-1.49395744D-01 Quartic linear search produced a step of 0.05603. Iteration 1 RMS(Cart)= 0.09892301 RMS(Int)= 0.04354329 Iteration 2 RMS(Cart)= 0.04976281 RMS(Int)= 0.00607046 Iteration 3 RMS(Cart)= 0.00425531 RMS(Int)= 0.00395429 Iteration 4 RMS(Cart)= 0.00000819 RMS(Int)= 0.00395428 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00395428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61985 0.00482 0.00248 0.10169 0.10420 2.72405 R2 2.64834 0.00407 -0.00027 0.00690 0.00669 2.65503 R3 2.06272 -0.00138 -0.00005 -0.01161 -0.01165 2.05107 R4 2.66605 0.01269 0.00356 0.27521 0.27538 2.94143 R5 2.85447 -0.00175 -0.00034 -0.10054 -0.10179 2.75268 R6 2.60633 0.01276 0.00063 0.09937 0.09993 2.70626 R7 2.94636 -0.01514 -0.00074 -0.11663 -0.11927 2.82709 R8 2.64965 0.00345 -0.00018 0.00244 0.00227 2.65192 R9 2.06216 -0.00069 -0.00004 -0.01180 -0.01184 2.05033 R10 2.63579 0.00304 0.00110 0.07548 0.07664 2.71243 R11 2.06162 -0.00090 0.00001 -0.00525 -0.00524 2.05638 R12 2.06006 -0.00104 -0.00004 -0.00669 -0.00672 2.05334 R13 3.37544 0.00352 0.01396 0.12279 0.13892 3.51436 R14 3.60275 -0.01170 0.01273 -0.03562 -0.02008 3.58267 R15 2.65362 0.05640 -0.00693 0.18398 0.17704 2.83066 R16 2.77277 -0.02623 -0.00179 -0.22164 -0.22343 2.54934 R17 2.10605 -0.00325 -0.00040 -0.01764 -0.01804 2.08801 R18 2.07944 -0.00152 0.00066 0.01434 0.01500 2.09444 R19 1.98271 0.01886 -0.00356 0.08568 0.08212 2.06484 R20 2.15299 -0.01917 -0.00170 -0.09994 -0.10164 2.05135 A1 2.08499 -0.00135 0.00029 -0.02728 -0.02733 2.05766 A2 2.09095 0.00191 0.00022 0.03349 0.03385 2.12480 A3 2.10692 -0.00054 -0.00052 -0.00598 -0.00634 2.10058 A4 2.10292 -0.00007 -0.00130 -0.01957 -0.02017 2.08275 A5 2.16770 0.00930 -0.00312 0.04820 0.04622 2.21392 A6 2.00857 -0.00964 0.00420 -0.02987 -0.02798 1.98058 A7 2.09261 -0.00122 0.00001 -0.01957 -0.01881 2.07380 A8 2.01627 -0.00574 0.00206 -0.02567 -0.02765 1.98862 A9 2.14575 0.00715 -0.00296 0.05108 0.05088 2.19663 A10 2.09051 -0.00258 0.00029 -0.02384 -0.02408 2.06643 A11 2.09009 0.00256 -0.00004 0.02834 0.02857 2.11865 A12 2.10258 0.00002 -0.00025 -0.00451 -0.00449 2.09809 A13 2.10014 0.00201 0.00023 0.04444 0.04427 2.14442 A14 2.09173 -0.00160 -0.00036 -0.03654 -0.03670 2.05503 A15 2.09099 -0.00042 0.00012 -0.00791 -0.00759 2.08340 A16 2.09284 0.00313 0.00037 0.04625 0.04628 2.13912 A17 2.09674 -0.00221 -0.00049 -0.03774 -0.03806 2.05868 A18 2.09357 -0.00093 0.00011 -0.00852 -0.00824 2.08533 A19 1.66501 -0.01253 -0.00008 -0.01374 -0.02209 1.64292 A20 1.95335 0.00088 -0.00791 0.13339 0.10238 2.05573 A21 1.85095 0.01668 0.00001 0.02522 0.01482 1.86577 A22 1.45161 0.03646 0.00739 0.42702 0.42492 1.87653 A23 2.39832 -0.01941 -0.01377 -0.11982 -0.13158 2.26674 A24 2.09184 -0.02070 0.01170 -0.34140 -0.31362 1.77822 A25 1.69354 0.00859 -0.00932 -0.01159 -0.01850 1.67504 A26 2.03014 0.00537 0.00611 0.01373 0.01653 2.04667 A27 1.83360 -0.00694 -0.00231 0.04033 0.03604 1.86964 A28 1.80809 0.00148 -0.00601 0.12276 0.11557 1.92366 A29 2.18751 -0.00560 0.01344 -0.09679 -0.08257 2.10494 A30 1.91427 -0.00107 -0.00160 -0.06373 -0.06301 1.85126 A31 1.58116 0.01316 -0.00726 0.02426 0.01898 1.60014 A32 1.71738 0.00105 0.01367 0.05875 0.07283 1.79022 A33 1.90364 -0.00249 0.00155 0.07613 0.07693 1.98057 A34 2.26598 -0.00674 -0.00627 -0.02621 -0.03182 2.23415 A35 1.89562 0.00273 0.00193 -0.06064 -0.05812 1.83750 A36 3.48480 0.01068 -0.00571 0.10039 0.09591 3.58071 A37 2.12592 -0.00330 -0.00800 -0.06185 -0.06949 2.05643 D1 0.05497 0.00178 0.00182 0.00100 0.00262 0.05759 D2 3.09572 -0.00381 -0.00361 -0.01648 -0.02145 3.07426 D3 -3.11425 0.00208 0.00117 0.01012 0.01143 -3.10281 D4 -0.07350 -0.00352 -0.00427 -0.00736 -0.01264 -0.08614 D5 -0.04821 -0.00073 -0.00216 0.00700 0.00443 -0.04378 D6 3.10252 -0.00035 -0.00153 0.00877 0.00708 3.10960 D7 3.12127 -0.00107 -0.00150 -0.00284 -0.00492 3.11635 D8 -0.01119 -0.00069 -0.00088 -0.00107 -0.00226 -0.01346 D9 -0.00635 -0.00182 0.00021 -0.01323 -0.01221 -0.01857 D10 2.88823 0.00006 -0.00461 0.01907 0.01431 2.90254 D11 -3.05588 0.00229 0.00518 -0.00159 0.00464 -3.05124 D12 -0.16130 0.00416 0.00037 0.03071 0.03117 -0.13013 D13 2.77999 -0.00163 -0.00224 -0.02510 -0.02753 2.75246 D14 0.87790 -0.00981 0.00750 -0.16452 -0.15721 0.72069 D15 -1.24225 -0.00659 0.00738 -0.12175 -0.11378 -1.35603 D16 -0.45753 -0.00652 -0.00742 -0.04149 -0.05030 -0.50783 D17 -2.35963 -0.01470 0.00232 -0.18091 -0.17998 -2.53961 D18 1.80341 -0.01149 0.00220 -0.13814 -0.13655 1.66686 D19 -0.04890 0.00066 -0.00191 0.01503 0.01222 -0.03668 D20 3.09815 0.00090 -0.00123 0.01537 0.01347 3.11162 D21 -2.92445 0.00065 0.00276 -0.00752 -0.00462 -2.92907 D22 0.22260 0.00089 0.00343 -0.00717 -0.00337 0.21923 D23 0.63624 0.00394 0.00579 0.02003 0.03040 0.66664 D24 -1.64087 0.00800 0.01119 0.03365 0.04519 -1.59568 D25 -2.76069 0.00449 0.00116 0.04189 0.04706 -2.71363 D26 1.24539 0.00855 0.00655 0.05551 0.06185 1.30724 D27 0.05558 0.00056 0.00160 -0.00314 -0.00145 0.05413 D28 -3.11323 0.00016 0.00112 -0.00354 -0.00238 -3.11560 D29 -3.09151 0.00033 0.00092 -0.00338 -0.00258 -3.09409 D30 0.02287 -0.00007 0.00045 -0.00378 -0.00351 0.01936 D31 -0.00676 -0.00057 0.00045 -0.00737 -0.00688 -0.01364 D32 3.12572 -0.00097 -0.00018 -0.00930 -0.00973 3.11599 D33 -3.12114 -0.00015 0.00092 -0.00652 -0.00551 -3.12665 D34 0.01133 -0.00055 0.00030 -0.00845 -0.00836 0.00298 D35 0.75159 0.00495 0.00921 0.05606 0.06854 0.82013 D36 2.83384 0.01405 0.00935 0.10071 0.11497 2.94881 D37 -1.23982 0.00941 0.01201 0.05678 0.07128 -1.16854 D38 -0.72836 -0.02950 0.00113 -0.40723 -0.41121 -1.13957 D39 1.35388 -0.02040 0.00127 -0.36258 -0.36477 0.98911 D40 -2.71978 -0.02504 0.00393 -0.40651 -0.40846 -3.12824 D41 -3.03893 -0.01637 -0.00868 -0.07891 -0.08665 -3.12558 D42 -0.95668 -0.00726 -0.00853 -0.03426 -0.04021 -0.99690 D43 1.25284 -0.01191 -0.00587 -0.07819 -0.08390 1.16894 D44 -0.79447 -0.00481 -0.00921 -0.05175 -0.06396 -0.85843 D45 -2.92039 -0.00151 -0.00121 0.01011 0.00553 -2.91486 D46 0.97652 0.00659 0.00173 0.04146 0.03981 1.01633 D47 1.15138 -0.00079 -0.01715 0.10729 0.09955 1.25092 D48 -0.97454 0.00251 -0.00915 0.16914 0.16903 -0.80551 D49 2.92237 0.01061 -0.00622 0.20050 0.20332 3.12568 D50 -2.90423 -0.00116 0.00881 0.01568 0.01923 -2.88500 D51 1.25304 0.00213 0.01681 0.07753 0.08872 1.34175 D52 -1.13324 0.01023 0.01975 0.10889 0.12300 -1.01024 Item Value Threshold Converged? Maximum Force 0.056403 0.000450 NO RMS Force 0.010732 0.000300 NO Maximum Displacement 0.729725 0.001800 NO RMS Displacement 0.129930 0.001200 NO Predicted change in Energy=-1.758354D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722455 -1.427610 -0.094019 2 6 0 0.542897 -0.737226 -0.107924 3 6 0 0.562882 0.818876 -0.077128 4 6 0 -0.682853 1.525063 -0.058927 5 6 0 -1.872080 0.782126 -0.114937 6 6 0 -1.894238 -0.653029 -0.124262 7 1 0 -0.781538 -2.511269 -0.078670 8 1 0 -0.717690 2.608367 -0.009566 9 1 0 -2.811945 1.330480 -0.125461 10 1 0 -2.848123 -1.172982 -0.144509 11 16 0 2.780746 0.072919 -0.800649 12 6 0 1.866340 -1.336796 -0.003701 13 1 0 2.043742 -2.272403 -0.564083 14 1 0 2.029711 -1.583282 1.064450 15 6 0 1.905799 1.402790 0.229026 16 1 0 2.057987 2.416482 -0.149368 17 1 0 1.879622 1.501739 1.309717 18 8 0 2.498694 0.361516 -2.243191 19 8 0 4.083646 -0.275095 -0.836526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441506 0.000000 3 C 2.588258 1.556535 0.000000 4 C 2.953147 2.573483 1.432091 0.000000 5 C 2.490985 2.853172 2.435532 1.403336 0.000000 6 C 1.404979 2.438644 2.864640 2.493152 1.435356 7 H 1.085377 2.214094 3.591286 4.037587 3.469445 8 H 4.036863 3.576555 2.201523 1.084987 2.163071 9 H 3.460350 3.940899 3.413727 2.139001 1.088187 10 H 2.141459 3.419099 3.950568 3.460515 2.185402 11 S 3.875995 2.478744 2.449257 3.828236 4.756255 12 C 2.591962 1.456657 2.520182 3.832972 4.298603 13 H 2.930270 2.194854 3.462092 4.702154 4.986535 14 H 2.990101 2.073858 3.037294 4.275721 4.712757 15 C 3.875982 2.559434 1.496032 2.607486 3.843943 16 H 4.744572 3.499012 2.189270 2.883576 4.256493 17 H 4.162015 2.968081 2.030626 2.905169 4.077100 18 O 4.265644 3.097054 2.940813 4.030768 4.879554 19 O 4.997822 3.644356 3.764205 5.154099 6.091722 6 7 8 9 10 6 C 0.000000 7 H 2.166388 0.000000 8 H 3.469023 5.120500 0.000000 9 H 2.185520 4.345547 2.456080 0.000000 10 H 1.086580 2.462949 4.342298 2.503796 0.000000 11 S 4.779119 4.459726 4.392421 5.771961 5.802323 12 C 3.824137 2.897632 4.716095 5.386608 4.719409 13 H 4.280596 2.876611 5.635149 6.062248 5.031412 14 H 4.204258 3.173485 5.125587 5.774733 5.042142 15 C 4.334914 4.757764 2.897074 4.731596 5.419769 16 H 5.004259 5.687762 2.785812 4.989611 6.078996 17 H 4.576171 5.011350 3.116274 4.909161 5.623208 18 O 4.981668 4.868056 4.514703 5.798842 5.945385 19 O 6.032019 5.407850 5.661364 7.115663 7.023853 11 12 13 14 15 11 S 0.000000 12 C 1.859721 0.000000 13 H 2.469753 1.104925 0.000000 14 H 2.604928 1.108328 1.768390 0.000000 15 C 1.895868 2.749736 3.762325 3.103210 0.000000 16 H 2.537485 3.760989 4.707211 4.179984 1.092664 17 H 2.703182 3.127702 4.216896 3.098393 1.085527 18 O 1.497922 2.880877 3.156567 3.865575 2.747296 19 O 1.349055 2.595622 2.867870 3.089290 2.948511 16 17 18 19 16 H 0.000000 17 H 1.731328 0.000000 18 O 2.966682 3.782395 0.000000 19 O 3.438032 3.552636 2.212703 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 1.825594 1.505000 -0.021955 2 6 0 0.590391 0.798712 0.209067 3 6 0 0.599660 -0.756947 0.260463 4 6 0 1.837162 -1.447175 0.052952 5 6 0 2.983730 -0.690258 -0.233076 6 6 0 2.982412 0.744797 -0.262436 7 1 0 1.870387 2.589422 -0.030063 8 1 0 1.896722 -2.529175 0.107029 9 1 0 3.913077 -1.226903 -0.413287 10 1 0 3.907826 1.276316 -0.466770 11 16 0 -1.725250 -0.048831 -0.043221 12 6 0 -0.698948 1.383055 0.552572 13 1 0 -0.991952 2.308564 0.024898 14 1 0 -0.663235 1.642162 1.629596 15 6 0 -0.653431 -1.353346 0.819196 16 1 0 -0.858639 -2.373977 0.487358 17 1 0 -0.424056 -1.437070 1.876904 18 8 0 -1.713812 -0.353711 -1.509743 19 8 0 -3.016883 0.282327 0.161638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3184249 0.7225168 0.6309651 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 340.7367435307 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 -0.024804 -0.014161 0.009104 Ang= -3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138045823743E-01 A.U. after 19 cycles NFock= 18 Conv=0.21D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038075366 0.041539069 -0.005943086 2 6 -0.065631858 0.058330981 0.008624869 3 6 -0.050048139 -0.055739931 0.014128351 4 6 0.034763684 -0.036529430 -0.005452036 5 6 0.003983417 -0.031881617 0.000476404 6 6 0.008175569 0.031278231 0.000654042 7 1 0.003486313 0.001894012 -0.000158590 8 1 0.002701832 -0.000891492 -0.000410431 9 1 -0.001531929 -0.002659670 -0.000397411 10 1 -0.001943365 0.002322076 0.000087023 11 16 -0.082310298 0.021386450 -0.029999426 12 6 0.005185693 0.021225262 -0.018267687 13 1 -0.001949791 0.001034273 0.001693255 14 1 0.011954386 0.002462459 -0.004499983 15 6 -0.008060785 -0.033621579 -0.039984445 16 1 0.003278351 0.000637934 -0.003205593 17 1 0.020113117 -0.004603070 0.007694126 18 8 -0.030779421 0.002620783 0.031604943 19 8 0.110537859 -0.018804741 0.043355677 ------------------------------------------------------------------- Cartesian Forces: Max 0.110537859 RMS 0.029713799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110454061 RMS 0.018194376 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 4.72D-03 DEPred=-1.76D-01 R=-2.68D-02 Trust test=-2.68D-02 RLast= 1.16D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54327. Iteration 1 RMS(Cart)= 0.06659115 RMS(Int)= 0.00635277 Iteration 2 RMS(Cart)= 0.00675281 RMS(Int)= 0.00100379 Iteration 3 RMS(Cart)= 0.00009000 RMS(Int)= 0.00100031 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00100031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72405 -0.05457 -0.05661 0.00000 -0.05661 2.66744 R2 2.65503 -0.01228 -0.00363 0.00000 -0.00365 2.65137 R3 2.05107 -0.00208 0.00633 0.00000 0.00633 2.05740 R4 2.94143 -0.07666 -0.14960 0.00000 -0.14901 2.79241 R5 2.75268 0.02114 0.05530 0.00000 0.05541 2.80809 R6 2.70626 -0.04758 -0.05429 0.00000 -0.05426 2.65200 R7 2.82709 0.00752 0.06479 0.00000 0.06519 2.89228 R8 2.65192 -0.01050 -0.00123 0.00000 -0.00123 2.65069 R9 2.05033 -0.00100 0.00643 0.00000 0.00643 2.05676 R10 2.71243 -0.04839 -0.04163 0.00000 -0.04166 2.67077 R11 2.05638 -0.00001 0.00285 0.00000 0.00285 2.05922 R12 2.05334 0.00059 0.00365 0.00000 0.00365 2.05699 R13 3.51436 -0.03231 -0.07547 0.00000 -0.07584 3.43852 R14 3.58267 -0.04593 0.01091 0.00000 0.01042 3.59309 R15 2.83066 -0.02414 -0.09618 0.00000 -0.09618 2.73448 R16 2.54934 0.11045 0.12138 0.00000 0.12138 2.67072 R17 2.08801 -0.00205 0.00980 0.00000 0.00980 2.09781 R18 2.09444 -0.00312 -0.00815 0.00000 -0.00815 2.08629 R19 2.06484 0.00216 -0.04461 0.00000 -0.04461 2.02022 R20 2.05135 0.00676 0.05522 0.00000 0.05522 2.10657 A1 2.05766 0.00736 0.01485 0.00000 0.01491 2.07257 A2 2.12480 -0.00714 -0.01839 0.00000 -0.01842 2.10638 A3 2.10058 -0.00021 0.00344 0.00000 0.00341 2.10399 A4 2.08275 0.00450 0.01096 0.00000 0.01083 2.09358 A5 2.21392 -0.00169 -0.02511 0.00000 -0.02537 2.18856 A6 1.98058 -0.00285 0.01520 0.00000 0.01565 1.99623 A7 2.07380 0.00341 0.01022 0.00000 0.01004 2.08384 A8 1.98862 0.00005 0.01502 0.00000 0.01594 2.00456 A9 2.19663 -0.00284 -0.02764 0.00000 -0.02830 2.16833 A10 2.06643 0.00578 0.01308 0.00000 0.01321 2.07964 A11 2.11865 -0.00562 -0.01552 0.00000 -0.01558 2.10307 A12 2.09809 -0.00017 0.00244 0.00000 0.00238 2.10046 A13 2.14442 -0.01101 -0.02405 0.00000 -0.02398 2.12044 A14 2.05503 0.00867 0.01994 0.00000 0.01990 2.07493 A15 2.08340 0.00236 0.00412 0.00000 0.00408 2.08749 A16 2.13912 -0.00999 -0.02514 0.00000 -0.02509 2.11403 A17 2.05868 0.00804 0.02068 0.00000 0.02065 2.07933 A18 2.08533 0.00195 0.00448 0.00000 0.00445 2.08978 A19 1.64292 -0.00635 0.01200 0.00000 0.01349 1.65641 A20 2.05573 -0.01168 -0.05562 0.00000 -0.04944 2.00629 A21 1.86577 0.01084 -0.00805 0.00000 -0.00589 1.85988 A22 1.87653 -0.01075 -0.23084 0.00000 -0.22834 1.64819 A23 2.26674 -0.01600 0.07148 0.00000 0.07137 2.33811 A24 1.77822 0.02803 0.17038 0.00000 0.16677 1.94500 A25 1.67504 0.00528 0.01005 0.00000 0.00981 1.68485 A26 2.04667 0.00122 -0.00898 0.00000 -0.00843 2.03825 A27 1.86964 0.00053 -0.01958 0.00000 -0.01900 1.85064 A28 1.92366 0.00038 -0.06278 0.00000 -0.06250 1.86116 A29 2.10494 -0.00877 0.04486 0.00000 0.04456 2.14950 A30 1.85126 0.00133 0.03423 0.00000 0.03371 1.88497 A31 1.60014 0.01119 -0.01031 0.00000 -0.01056 1.58958 A32 1.79022 0.00211 -0.03957 0.00000 -0.03965 1.75056 A33 1.98057 -0.00656 -0.04179 0.00000 -0.04173 1.93883 A34 2.23415 -0.01089 0.01729 0.00000 0.01719 2.25134 A35 1.83750 0.00777 0.03157 0.00000 0.03142 1.86892 A36 3.58071 0.00464 -0.05210 0.00000 -0.05229 3.52841 A37 2.05643 0.00153 0.03775 0.00000 0.03755 2.09398 D1 0.05759 -0.00055 -0.00142 0.00000 -0.00140 0.05618 D2 3.07426 -0.00110 0.01165 0.00000 0.01201 3.08627 D3 -3.10281 0.00015 -0.00621 0.00000 -0.00627 -3.10908 D4 -0.08614 -0.00040 0.00687 0.00000 0.00714 -0.07899 D5 -0.04378 0.00067 -0.00240 0.00000 -0.00229 -0.04607 D6 3.10960 0.00051 -0.00385 0.00000 -0.00380 3.10580 D7 3.11635 0.00006 0.00267 0.00000 0.00281 3.11916 D8 -0.01346 -0.00010 0.00123 0.00000 0.00130 -0.01215 D9 -0.01857 0.00055 0.00664 0.00000 0.00646 -0.01211 D10 2.90254 0.00290 -0.00778 0.00000 -0.00772 2.89483 D11 -3.05124 0.00104 -0.00252 0.00000 -0.00270 -3.05395 D12 -0.13013 0.00338 -0.01693 0.00000 -0.01689 -0.14702 D13 2.75246 0.00216 0.01496 0.00000 0.01499 2.76745 D14 0.72069 -0.00206 0.08541 0.00000 0.08549 0.80618 D15 -1.35603 -0.00496 0.06181 0.00000 0.06176 -1.29427 D16 -0.50783 0.00208 0.02733 0.00000 0.02764 -0.48019 D17 -2.53961 -0.00213 0.09778 0.00000 0.09815 -2.44146 D18 1.66686 -0.00503 0.07418 0.00000 0.07442 1.74128 D19 -0.03668 -0.00010 -0.00664 0.00000 -0.00642 -0.04310 D20 3.11162 0.00079 -0.00732 0.00000 -0.00715 3.10448 D21 -2.92907 -0.00329 0.00251 0.00000 0.00244 -2.92664 D22 0.21923 -0.00240 0.00183 0.00000 0.00171 0.22094 D23 0.66664 -0.00148 -0.01651 0.00000 -0.01767 0.64897 D24 -1.59568 0.00596 -0.02455 0.00000 -0.02462 -1.62030 D25 -2.71363 0.00202 -0.02557 0.00000 -0.02655 -2.74018 D26 1.30724 0.00946 -0.03360 0.00000 -0.03350 1.27373 D27 0.05413 -0.00070 0.00079 0.00000 0.00076 0.05489 D28 -3.11560 0.00015 0.00129 0.00000 0.00128 -3.11432 D29 -3.09409 -0.00160 0.00140 0.00000 0.00142 -3.09268 D30 0.01936 -0.00075 0.00191 0.00000 0.00194 0.02130 D31 -0.01364 0.00035 0.00374 0.00000 0.00373 -0.00991 D32 3.11599 0.00055 0.00528 0.00000 0.00536 3.12135 D33 -3.12665 -0.00061 0.00299 0.00000 0.00297 -3.12369 D34 0.00298 -0.00041 0.00454 0.00000 0.00459 0.00757 D35 0.82013 -0.00619 -0.03723 0.00000 -0.03829 0.78184 D36 2.94881 -0.00205 -0.06246 0.00000 -0.06377 2.88504 D37 -1.16854 -0.00718 -0.03873 0.00000 -0.03950 -1.20804 D38 -1.13957 0.01360 0.22339 0.00000 0.22476 -0.91481 D39 0.98911 0.01774 0.19817 0.00000 0.19928 1.18839 D40 -3.12824 0.01261 0.22190 0.00000 0.22355 -2.90469 D41 -3.12558 -0.02292 0.04707 0.00000 0.04679 -3.07878 D42 -0.99690 -0.01878 0.02185 0.00000 0.02131 -0.97558 D43 1.16894 -0.02392 0.04558 0.00000 0.04558 1.21452 D44 -0.85843 0.00653 0.03475 0.00000 0.03576 -0.82266 D45 -2.91486 0.00500 -0.00300 0.00000 -0.00178 -2.91665 D46 1.01633 0.01554 -0.02163 0.00000 -0.02037 0.99596 D47 1.25092 -0.01166 -0.05408 0.00000 -0.05682 1.19411 D48 -0.80551 -0.01319 -0.09183 0.00000 -0.09437 -0.89988 D49 3.12568 -0.00265 -0.11046 0.00000 -0.11296 3.01273 D50 -2.88500 0.00542 -0.01045 0.00000 -0.00945 -2.89445 D51 1.34175 0.00389 -0.04820 0.00000 -0.04700 1.29475 D52 -1.01024 0.01443 -0.06682 0.00000 -0.06559 -1.07583 Item Value Threshold Converged? Maximum Force 0.110454 0.000450 NO RMS Force 0.018194 0.000300 NO Maximum Displacement 0.374389 0.001800 NO RMS Displacement 0.070354 0.001200 NO Predicted change in Energy=-1.852134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697902 -1.386910 -0.081130 2 6 0 0.532304 -0.695217 -0.106061 3 6 0 0.548190 0.782368 -0.100269 4 6 0 -0.666963 1.484243 -0.084684 5 6 0 -1.871303 0.766446 -0.127717 6 6 0 -1.889181 -0.646733 -0.120212 7 1 0 -0.723094 -2.475023 -0.054648 8 1 0 -0.676145 2.571885 -0.045398 9 1 0 -2.811801 1.316636 -0.141405 10 1 0 -2.840946 -1.174726 -0.135300 11 16 0 2.802029 0.044662 -0.765919 12 6 0 1.875124 -1.323380 -0.004206 13 1 0 2.057106 -2.219710 -0.633350 14 1 0 1.994260 -1.618645 1.052902 15 6 0 1.909067 1.409825 0.210909 16 1 0 2.111385 2.374335 -0.203420 17 1 0 1.821088 1.539472 1.314590 18 8 0 2.300576 0.480620 -2.051363 19 8 0 4.147350 -0.379482 -0.853046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411548 0.000000 3 C 2.501776 1.477682 0.000000 4 C 2.871323 2.487719 1.403377 0.000000 5 C 2.452750 2.813228 2.419701 1.402683 0.000000 6 C 1.403045 2.422012 2.825510 2.456856 1.413312 7 H 1.088727 2.178618 3.496976 3.959779 3.439600 8 H 3.959017 3.483961 2.168957 1.088390 2.166747 9 H 3.432399 3.902798 3.402451 2.152124 1.089694 10 H 2.154204 3.407286 3.913782 3.434950 2.169888 11 S 3.842897 2.476790 2.463147 3.817118 4.771615 12 C 2.574960 1.485978 2.490815 3.788328 4.291660 13 H 2.930627 2.219715 3.401982 4.630428 4.960362 14 H 2.930438 2.081641 3.030807 4.243127 4.693090 15 C 3.834489 2.535182 1.530530 2.594002 3.849650 16 H 4.696170 3.453277 2.233512 2.919859 4.295677 17 H 4.105735 2.945003 2.048243 2.855068 4.038758 18 O 4.044794 2.879858 2.639826 3.698835 4.602900 19 O 5.008716 3.704893 3.856232 5.219336 6.169558 6 7 8 9 10 6 C 0.000000 7 H 2.169494 0.000000 8 H 3.440430 5.047135 0.000000 9 H 2.169446 4.329769 2.479092 0.000000 10 H 1.088513 2.486479 4.327996 2.491540 0.000000 11 S 4.785648 4.391038 4.359324 5.789907 5.807561 12 C 3.826395 2.842457 4.656582 5.381057 4.720233 13 H 4.279107 2.851244 5.547588 6.037716 5.032988 14 H 4.171561 3.056806 5.088995 5.756776 4.998811 15 C 4.331947 4.700089 2.845944 4.734913 5.418708 16 H 5.013812 5.618957 2.798985 5.035904 6.093116 17 H 4.539190 4.946094 3.025164 4.861403 5.586020 18 O 4.749141 4.676032 4.154293 5.521165 5.731206 19 O 6.086722 5.361899 5.712177 7.198127 7.069927 11 12 13 14 15 11 S 0.000000 12 C 1.819587 0.000000 13 H 2.387439 1.110111 0.000000 14 H 2.593683 1.104017 1.791277 0.000000 15 C 1.901380 2.741868 3.729372 3.144494 0.000000 16 H 2.494148 3.710607 4.614438 4.187596 1.069056 17 H 2.743214 3.152469 4.240474 3.173668 1.114747 18 O 1.447025 2.761571 3.059710 3.759948 2.476808 19 O 1.413286 2.602784 2.793533 3.131128 3.056719 16 17 18 19 16 H 0.000000 17 H 1.756594 0.000000 18 O 2.652705 3.560999 0.000000 19 O 3.485783 3.713829 2.363539 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 1.781351 1.479414 -0.022384 2 6 0 0.582246 0.764623 0.186637 3 6 0 0.604386 -0.711629 0.247737 4 6 0 1.821799 -1.389734 0.081769 5 6 0 2.983282 -0.652019 -0.190725 6 6 0 2.966958 0.760449 -0.236769 7 1 0 1.783538 2.568006 -0.039389 8 1 0 1.864583 -2.474629 0.157690 9 1 0 3.921352 -1.184819 -0.344292 10 1 0 3.889030 1.304964 -0.432082 11 16 0 -1.747197 -0.042545 -0.051395 12 6 0 -0.739275 1.371347 0.492572 13 1 0 -1.047235 2.238690 -0.128092 14 1 0 -0.685374 1.705748 1.543345 15 6 0 -0.668271 -1.351429 0.807667 16 1 0 -0.913603 -2.335083 0.468378 17 1 0 -0.391842 -1.435871 1.884289 18 8 0 -1.459482 -0.519419 -1.386945 19 8 0 -3.098036 0.352866 0.076126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4365265 0.7367017 0.6376878 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 343.1852179289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.008671 -0.005646 0.004634 Ang= -1.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.016336 0.008612 -0.004479 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411792317909E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9988 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 0.018503105 0.017387749 -0.006211124 2 6 -0.029381036 0.027084502 0.006818715 3 6 -0.011147470 -0.021526769 0.019503706 4 6 0.013845906 -0.012486667 -0.004717367 5 6 0.000002631 -0.016392924 0.000583712 6 6 0.002225888 0.016299909 0.000357184 7 1 0.001001280 0.001745471 -0.000002248 8 1 0.000605754 -0.000833562 -0.000676003 9 1 -0.000112457 -0.001186795 -0.000396798 10 1 -0.000230661 0.001031452 0.000178902 11 16 -0.031912725 0.017177487 0.008807480 12 6 -0.005042516 0.017163885 -0.019146602 13 1 -0.005367006 -0.001577234 0.005884573 14 1 0.013059389 0.001467917 -0.003482396 15 6 -0.014622224 -0.047523311 -0.008160695 16 1 0.000698878 0.009269025 -0.005959058 17 1 0.020112562 -0.004401859 -0.006009850 18 8 -0.003170759 -0.006004199 -0.009691231 19 8 0.030931462 0.003305924 0.022319098 ------------------------------------------------------------------- Cartesian Forces: Max 0.047523311 RMS 0.014059857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038229063 RMS 0.008759154 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00759 -0.00213 0.00258 0.00416 0.00683 Eigenvalues --- 0.00954 0.01142 0.01503 0.02019 0.02270 Eigenvalues --- 0.02297 0.02387 0.02702 0.03007 0.03448 Eigenvalues --- 0.03487 0.04589 0.05601 0.07251 0.08600 Eigenvalues --- 0.09148 0.09736 0.10709 0.10912 0.11040 Eigenvalues --- 0.11171 0.12335 0.14257 0.14593 0.15668 Eigenvalues --- 0.17623 0.17919 0.19684 0.22324 0.23984 Eigenvalues --- 0.26019 0.26719 0.26952 0.27313 0.27864 Eigenvalues --- 0.28021 0.29956 0.34562 0.38516 0.42165 Eigenvalues --- 0.42469 0.48989 0.66396 0.71002 0.73952 Eigenvalues --- 1.60545 RFO step: Lambda=-5.61693988D-02 EMin=-7.58589124D-03 Quartic linear search produced a step of -0.00170. Iteration 1 RMS(Cart)= 0.11289173 RMS(Int)= 0.03612255 Iteration 2 RMS(Cart)= 0.03400543 RMS(Int)= 0.00770925 Iteration 3 RMS(Cart)= 0.00193796 RMS(Int)= 0.00742992 Iteration 4 RMS(Cart)= 0.00001599 RMS(Int)= 0.00742992 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00742992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66744 -0.02471 -0.00008 -0.10486 -0.10465 2.56279 R2 2.65137 -0.00393 -0.00001 0.03191 0.03148 2.68285 R3 2.05740 -0.00177 0.00001 0.00083 0.00084 2.05824 R4 2.79241 -0.03823 -0.00021 -0.09699 -0.10196 2.69045 R5 2.80809 0.00726 0.00008 0.07810 0.07483 2.88292 R6 2.65200 -0.01725 -0.00008 -0.09706 -0.09671 2.55529 R7 2.89228 -0.00766 0.00009 0.07961 0.07999 2.97228 R8 2.65069 -0.00336 0.00000 0.03224 0.03196 2.68264 R9 2.05676 -0.00086 0.00001 0.00058 0.00059 2.05735 R10 2.67077 -0.02291 -0.00006 -0.06941 -0.07016 2.60061 R11 2.05922 -0.00050 0.00000 0.00091 0.00091 2.06014 R12 2.05699 -0.00030 0.00001 0.00247 0.00248 2.05947 R13 3.43852 -0.01594 -0.00011 -0.21092 -0.20539 3.23314 R14 3.59309 -0.03493 0.00002 -0.20794 -0.20639 3.38670 R15 2.73448 0.00790 -0.00014 0.02869 0.02855 2.76303 R16 2.67072 0.02708 0.00017 0.07534 0.07552 2.74624 R17 2.09781 -0.00294 0.00001 0.00794 0.00795 2.10576 R18 2.08629 -0.00232 -0.00001 -0.00521 -0.00523 2.08106 R19 2.02022 0.01080 -0.00006 0.07884 0.07877 2.09900 R20 2.10657 -0.00805 0.00008 0.00327 0.00335 2.10992 A1 2.07257 0.00312 0.00002 -0.00866 -0.00866 2.06391 A2 2.10638 -0.00256 -0.00003 0.01340 0.01338 2.11976 A3 2.10399 -0.00055 0.00000 -0.00467 -0.00466 2.09933 A4 2.09358 0.00294 0.00002 0.01570 0.01678 2.11036 A5 2.18856 0.00284 -0.00004 0.06727 0.06694 2.25550 A6 1.99623 -0.00600 0.00002 -0.08563 -0.08663 1.90960 A7 2.08384 0.00174 0.00001 0.03246 0.03293 2.11678 A8 2.00456 -0.00247 0.00002 -0.09403 -0.09106 1.91350 A9 2.16833 0.00118 -0.00004 0.06159 0.05857 2.22690 A10 2.07964 0.00171 0.00002 -0.01789 -0.01759 2.06205 A11 2.10307 -0.00146 -0.00002 0.02025 0.02009 2.12316 A12 2.10046 -0.00025 0.00000 -0.00236 -0.00250 2.09796 A13 2.12044 -0.00528 -0.00003 -0.01293 -0.01379 2.10665 A14 2.07493 0.00375 0.00003 -0.00262 -0.00218 2.07275 A15 2.08749 0.00153 0.00001 0.01549 0.01592 2.10340 A16 2.11403 -0.00423 -0.00004 -0.00897 -0.00999 2.10405 A17 2.07933 0.00316 0.00003 -0.00441 -0.00389 2.07544 A18 2.08978 0.00107 0.00001 0.01335 0.01385 2.10363 A19 1.65641 -0.00979 0.00001 -0.07993 -0.09483 1.56158 A20 2.00629 -0.00728 -0.00009 -0.00025 0.00498 2.01127 A21 1.85988 0.01467 -0.00002 -0.03113 -0.08058 1.77931 A22 1.64819 0.00945 -0.00033 0.19681 0.20235 1.85054 A23 2.33811 -0.01552 0.00010 -0.24239 -0.25218 2.08592 A24 1.94500 0.00404 0.00025 0.13876 0.15894 2.10394 A25 1.68485 0.00636 0.00001 0.09870 0.10993 1.79478 A26 2.03825 0.00235 -0.00001 -0.04381 -0.05024 1.98800 A27 1.85064 -0.00213 -0.00003 0.02214 0.02293 1.87357 A28 1.86116 0.00165 -0.00009 0.04237 0.03906 1.90022 A29 2.14950 -0.00754 0.00006 -0.11826 -0.12158 2.02792 A30 1.88497 -0.00010 0.00005 -0.00359 -0.00281 1.88215 A31 1.58958 0.01268 -0.00001 0.09677 0.10469 1.69427 A32 1.75056 0.00149 -0.00006 0.13643 0.15866 1.90922 A33 1.93883 -0.00481 -0.00006 0.07309 0.07161 2.01045 A34 2.25134 -0.00855 0.00002 -0.18621 -0.19719 2.05414 A35 1.86892 0.00535 0.00005 0.02882 0.03609 1.90501 A36 3.52841 0.00787 -0.00007 0.16986 0.17631 3.70472 A37 2.09398 -0.00145 0.00005 -0.12795 -0.12717 1.96681 D1 0.05618 0.00042 0.00000 0.00687 0.00732 0.06351 D2 3.08627 -0.00248 0.00002 -0.02918 -0.02927 3.05700 D3 -3.10908 0.00103 -0.00001 0.00997 0.01040 -3.09868 D4 -0.07899 -0.00188 0.00001 -0.02608 -0.02619 -0.10519 D5 -0.04607 0.00005 0.00000 -0.00161 -0.00136 -0.04743 D6 3.10580 0.00014 -0.00001 0.00055 0.00054 3.10634 D7 3.11916 -0.00052 0.00000 -0.00495 -0.00466 3.11450 D8 -0.01215 -0.00043 0.00000 -0.00279 -0.00276 -0.01491 D9 -0.01211 -0.00044 0.00001 -0.00632 -0.00744 -0.01955 D10 2.89483 0.00164 -0.00001 0.00181 0.00162 2.89645 D11 -3.05395 0.00169 0.00000 0.01724 0.01430 -3.03965 D12 -0.14702 0.00377 -0.00002 0.02537 0.02336 -0.12366 D13 2.76745 0.00076 0.00002 -0.01936 -0.02165 2.74580 D14 0.80618 -0.00573 0.00012 -0.11286 -0.11355 0.69263 D15 -1.29427 -0.00548 0.00009 -0.09739 -0.09544 -1.38971 D16 -0.48019 -0.00154 0.00004 -0.04854 -0.05024 -0.53043 D17 -2.44146 -0.00802 0.00014 -0.14204 -0.14214 -2.58360 D18 1.74128 -0.00777 0.00011 -0.12657 -0.12402 1.61725 D19 -0.04310 0.00021 -0.00001 0.00099 0.00194 -0.04115 D20 3.10448 0.00083 -0.00001 0.00054 0.00148 3.10595 D21 -2.92664 -0.00158 0.00000 0.01457 0.01301 -2.91363 D22 0.22094 -0.00095 0.00000 0.01413 0.01254 0.23348 D23 0.64897 0.00155 -0.00002 0.02769 0.03091 0.67988 D24 -1.62030 0.00690 -0.00003 0.17114 0.15876 -1.46154 D25 -2.74018 0.00380 -0.00003 0.03031 0.03481 -2.70538 D26 1.27373 0.00915 -0.00005 0.17376 0.16266 1.43639 D27 0.05489 -0.00017 0.00000 0.00236 0.00191 0.05680 D28 -3.11432 0.00016 0.00000 0.00010 -0.00012 -3.11444 D29 -3.09268 -0.00080 0.00000 0.00289 0.00245 -3.09023 D30 0.02130 -0.00047 0.00000 0.00063 0.00042 0.02172 D31 -0.00991 -0.00006 0.00001 -0.00284 -0.00295 -0.01286 D32 3.12135 -0.00014 0.00001 -0.00512 -0.00499 3.11636 D33 -3.12369 -0.00043 0.00000 -0.00028 -0.00060 -3.12429 D34 0.00757 -0.00051 0.00001 -0.00256 -0.00264 0.00493 D35 0.78184 -0.00127 -0.00005 0.06595 0.05970 0.84154 D36 2.88504 0.00444 -0.00009 0.07225 0.07074 2.95578 D37 -1.20804 -0.00031 -0.00005 0.01157 0.00881 -1.19923 D38 -0.91481 -0.00602 0.00032 -0.11460 -0.12010 -1.03491 D39 1.18839 -0.00032 0.00028 -0.10831 -0.10905 1.07934 D40 -2.90469 -0.00506 0.00031 -0.16898 -0.17098 -3.07567 D41 -3.07878 -0.01752 0.00007 -0.26997 -0.26659 2.93781 D42 -0.97558 -0.01181 0.00003 -0.26368 -0.25555 -1.23113 D43 1.21452 -0.01656 0.00007 -0.32435 -0.31748 0.89705 D44 -0.82266 0.00140 0.00005 -0.05595 -0.04669 -0.86936 D45 -2.91665 0.00286 -0.00001 0.07200 0.08048 -2.83617 D46 0.99596 0.01208 -0.00003 0.16175 0.16440 1.16035 D47 1.19411 -0.00595 -0.00007 -0.04033 -0.03597 1.15813 D48 -0.89988 -0.00450 -0.00013 0.08761 0.09120 -0.80868 D49 3.01273 0.00473 -0.00015 0.17736 0.17512 -3.09534 D50 -2.89445 0.00000 -0.00002 0.23486 0.21948 -2.67497 D51 1.29475 0.00146 -0.00007 0.36281 0.34665 1.64140 D52 -1.07583 0.01068 -0.00010 0.45255 0.43057 -0.64526 Item Value Threshold Converged? Maximum Force 0.038229 0.000450 NO RMS Force 0.008759 0.000300 NO Maximum Displacement 0.703390 0.001800 NO RMS Displacement 0.134719 0.001200 NO Predicted change in Energy=-6.262883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714483 -1.354702 -0.107179 2 6 0 0.452288 -0.665057 -0.154409 3 6 0 0.462289 0.758351 -0.126079 4 6 0 -0.687740 1.467691 -0.073993 5 6 0 -1.915528 0.755560 -0.099507 6 6 0 -1.929612 -0.620526 -0.108040 7 1 0 -0.730704 -2.443593 -0.088477 8 1 0 -0.686260 2.555009 -0.019102 9 1 0 -2.848909 1.318626 -0.083921 10 1 0 -2.873940 -1.164536 -0.103949 11 16 0 2.785660 0.055851 -0.825035 12 6 0 1.884109 -1.184043 -0.065396 13 1 0 2.052861 -2.139700 -0.613072 14 1 0 2.103301 -1.361979 0.999052 15 6 0 1.919933 1.270912 0.167940 16 1 0 1.980098 2.315565 -0.204651 17 1 0 2.100052 1.264124 1.269816 18 8 0 2.418332 0.332873 -2.212896 19 8 0 4.149397 -0.309762 -0.480828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356169 0.000000 3 C 2.418707 1.423725 0.000000 4 C 2.822715 2.419658 1.352200 0.000000 5 C 2.428122 2.761833 2.377967 1.419594 0.000000 6 C 1.419702 2.382767 2.760945 2.429827 1.376185 7 H 1.089173 2.137056 3.417176 3.911547 3.411526 8 H 3.910805 3.418103 2.135086 1.088704 2.180730 9 H 3.420965 3.851996 3.358529 2.166327 1.090177 10 H 2.167816 3.363899 3.850767 3.421840 2.146006 11 S 3.841351 2.532602 2.525886 3.823855 4.808030 12 C 2.604525 1.525575 2.407934 3.694073 4.266200 13 H 2.920675 2.224135 3.341523 4.562321 4.939068 14 H 3.027161 2.131200 2.907685 4.116839 4.673520 15 C 3.729569 2.450687 1.572860 2.626254 3.879159 16 H 4.554243 3.349752 2.175967 2.802377 4.197687 17 H 4.083623 2.909516 2.210565 3.101459 4.273005 18 O 4.134789 3.016382 2.891701 3.938324 4.840187 19 O 4.988872 3.728458 3.855058 5.169405 6.169573 6 7 8 9 10 6 C 0.000000 7 H 2.182049 0.000000 8 H 3.411431 4.999282 0.000000 9 H 2.146159 4.317535 2.491966 0.000000 10 H 1.089825 2.495934 4.316035 2.483369 0.000000 11 S 4.817194 4.376592 4.353108 5.821703 5.834414 12 C 3.855364 2.902455 4.537560 5.353985 4.758245 13 H 4.292207 2.848822 5.467712 6.022240 5.048120 14 H 4.247327 3.222452 4.915392 5.734357 5.101815 15 C 4.297987 4.570468 2.911379 4.775726 5.383915 16 H 4.890378 5.478279 2.683510 4.932319 5.973519 17 H 4.657101 4.858530 3.330349 5.131061 5.703176 18 O 4.923820 4.705140 4.403307 5.766114 5.890503 19 O 6.098352 5.340652 5.639475 7.196212 7.085191 11 12 13 14 15 11 S 0.000000 12 C 1.710902 0.000000 13 H 2.324299 1.114319 0.000000 14 H 2.408972 1.101251 1.790625 0.000000 15 C 1.792165 2.466279 3.501417 2.767035 0.000000 16 H 2.477926 3.503693 4.474538 3.871487 1.110741 17 H 2.513639 2.796953 3.890182 2.640027 1.116521 18 O 1.462132 2.682944 2.967595 3.645322 2.607047 19 O 1.453248 2.463429 2.785970 2.735638 2.808904 16 17 18 19 16 H 0.000000 17 H 1.814929 0.000000 18 O 2.855901 3.619090 0.000000 19 O 3.416793 3.121167 2.531724 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 1.788065 1.442537 -0.013937 2 6 0 0.644774 0.730201 0.143094 3 6 0 0.672673 -0.691474 0.214191 4 6 0 1.832959 -1.377296 0.105433 5 6 0 3.024576 -0.643723 -0.133659 6 6 0 3.004918 0.731383 -0.184474 7 1 0 1.781508 2.531574 -0.029820 8 1 0 1.865561 -2.462095 0.191596 9 1 0 3.961806 -1.188578 -0.248641 10 1 0 3.925227 1.292658 -0.344849 11 16 0 -1.747308 -0.055279 -0.130841 12 6 0 -0.767188 1.225164 0.441013 13 1 0 -1.041977 2.159215 -0.100970 14 1 0 -0.821052 1.433517 1.521032 15 6 0 -0.708516 -1.221149 0.748655 16 1 0 -0.801816 -2.278300 0.420826 17 1 0 -0.713929 -1.181883 1.864472 18 8 0 -1.595514 -0.370416 -1.550516 19 8 0 -3.048481 0.295977 0.412755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5468728 0.7154494 0.6414036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2016157001 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012718 -0.001932 0.001466 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648090677078E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9981 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 -0.018162241 -0.014004860 -0.005315676 2 6 0.033798368 -0.001535338 0.008203541 3 6 0.052081740 0.002963063 0.029502848 4 6 -0.019997258 0.016106575 -0.003513850 5 6 -0.002648877 0.009322825 0.000062572 6 6 -0.001557113 -0.009040933 0.000084216 7 1 -0.001243610 -0.000073612 0.000168306 8 1 -0.001310699 0.000498779 0.000121005 9 1 0.000151496 0.000196479 -0.000413151 10 1 0.000167822 -0.000341975 0.000120574 11 16 0.015571192 0.017955204 -0.000954594 12 6 -0.044577480 -0.034485802 -0.014646307 13 1 -0.005362899 -0.003777418 0.007355287 14 1 0.006002285 -0.004068320 0.001450509 15 6 -0.032279242 0.010086913 -0.022834583 16 1 0.005645125 -0.003941521 0.005434232 17 1 0.001378086 0.000988750 -0.011879498 18 8 0.010442482 -0.004792304 0.011763637 19 8 0.001900823 0.017943495 -0.004709067 ------------------------------------------------------------------- Cartesian Forces: Max 0.052081740 RMS 0.014999637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042677405 RMS 0.007982182 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.36D-02 DEPred=-6.26D-02 R= 3.77D-01 Trust test= 3.77D-01 RLast= 1.15D+00 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.32275 -0.00218 0.00247 0.00349 0.00629 Eigenvalues --- 0.00951 0.01141 0.01487 0.01898 0.02239 Eigenvalues --- 0.02267 0.02290 0.02698 0.03002 0.03321 Eigenvalues --- 0.03430 0.04209 0.05515 0.06435 0.07924 Eigenvalues --- 0.08812 0.09080 0.09655 0.10880 0.10913 Eigenvalues --- 0.11149 0.11678 0.14201 0.14499 0.14920 Eigenvalues --- 0.16823 0.17545 0.19778 0.20321 0.23917 Eigenvalues --- 0.24783 0.26020 0.26710 0.27111 0.27421 Eigenvalues --- 0.27918 0.28385 0.31048 0.36735 0.39030 Eigenvalues --- 0.43273 0.46491 0.66340 0.68678 0.71023 Eigenvalues --- 1.59136 RFO step: Lambda=-3.23196430D-01 EMin=-3.22745718D-01 I= 1 Eig= -3.23D-01 Dot1= 7.17D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.18D-03 Dot1= 2.01D-03 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 9.18D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.24D-03. Quartic linear search produced a step of -0.23679. Iteration 1 RMS(Cart)= 0.07791628 RMS(Int)= 0.00518742 Iteration 2 RMS(Cart)= 0.00602493 RMS(Int)= 0.00201176 Iteration 3 RMS(Cart)= 0.00003216 RMS(Int)= 0.00201159 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00201159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56279 0.02382 0.02478 -0.09754 -0.07272 2.49007 R2 2.68285 0.00210 -0.00745 -0.01535 -0.02241 2.66044 R3 2.05824 0.00010 -0.00020 -0.00768 -0.00788 2.05036 R4 2.69045 0.01895 0.02414 -0.21218 -0.18937 2.50108 R5 2.88292 -0.01515 -0.01772 0.01747 -0.00024 2.88268 R6 2.55529 0.02789 0.02290 -0.04490 -0.02238 2.53291 R7 2.97228 -0.02535 -0.01894 -0.02080 -0.04059 2.93168 R8 2.68264 0.00322 -0.00757 -0.01327 -0.02093 2.66172 R9 2.05735 0.00050 -0.00014 -0.00192 -0.00206 2.05530 R10 2.60061 0.01136 0.01661 -0.10471 -0.08777 2.51284 R11 2.06014 -0.00003 -0.00022 -0.00199 -0.00221 2.05793 R12 2.05947 0.00003 -0.00059 0.00017 -0.00042 2.05905 R13 3.23314 0.04268 0.04863 -0.01812 0.03109 3.26422 R14 3.38670 -0.00083 0.04887 -0.21935 -0.16950 3.21720 R15 2.76303 -0.01470 -0.00676 0.04607 0.03931 2.80234 R16 2.74624 -0.00385 -0.01788 0.17049 0.15261 2.89885 R17 2.10576 -0.00119 -0.00188 -0.03024 -0.03212 2.07364 R18 2.08106 0.00325 0.00124 -0.01558 -0.01434 2.06672 R19 2.09900 -0.00522 -0.01865 0.10415 0.08550 2.18450 R20 2.10992 -0.01151 -0.00079 -0.07690 -0.07770 2.03222 A1 2.06391 0.00066 0.00205 0.03009 0.03212 2.09603 A2 2.11976 0.00096 -0.00317 -0.02419 -0.02734 2.09242 A3 2.09933 -0.00160 0.00110 -0.00592 -0.00482 2.09450 A4 2.11036 -0.00155 -0.00397 0.01460 0.01077 2.12113 A5 2.25550 -0.00121 -0.01585 -0.02306 -0.03732 2.21818 A6 1.90960 0.00283 0.02051 0.00684 0.02575 1.93535 A7 2.11678 -0.00653 -0.00780 -0.00702 -0.01436 2.10242 A8 1.91350 0.01160 0.02156 0.03373 0.05356 1.96706 A9 2.22690 -0.00375 -0.01387 -0.02583 -0.03856 2.18834 A10 2.06205 0.00150 0.00417 0.02694 0.03031 2.09236 A11 2.12316 0.00061 -0.00476 -0.02292 -0.02729 2.09587 A12 2.09796 -0.00211 0.00059 -0.00403 -0.00304 2.09492 A13 2.10665 0.00301 0.00327 -0.03590 -0.03278 2.07386 A14 2.07275 -0.00176 0.00052 0.02946 0.03004 2.10280 A15 2.10340 -0.00121 -0.00377 0.00649 0.00280 2.10620 A16 2.10405 0.00303 0.00236 -0.02900 -0.02632 2.07772 A17 2.07544 -0.00190 0.00092 0.02520 0.02596 2.10140 A18 2.10363 -0.00112 -0.00328 0.00381 0.00037 2.10400 A19 1.56158 0.00646 0.02245 0.02756 0.04730 1.60888 A20 2.01127 -0.00515 -0.00118 -0.07390 -0.07573 1.93554 A21 1.77931 0.01201 0.01908 0.16146 0.18152 1.96083 A22 1.85054 -0.00241 -0.04791 -0.03586 -0.08421 1.76632 A23 2.08592 -0.00392 0.05971 0.02486 0.06996 2.15589 A24 2.10394 -0.00374 -0.03764 -0.07195 -0.10873 1.99521 A25 1.79478 -0.00966 -0.02603 -0.00044 -0.02881 1.76597 A26 1.98800 0.00528 0.01190 0.04433 0.05664 2.04464 A27 1.87357 0.00073 -0.00543 -0.01907 -0.02357 1.85000 A28 1.90022 0.01129 -0.00925 -0.00335 -0.01171 1.88851 A29 2.02792 -0.00229 0.02879 -0.00897 0.02035 2.04828 A30 1.88215 -0.00520 0.00067 -0.00933 -0.00864 1.87351 A31 1.69427 0.00056 -0.02479 0.04710 0.02282 1.71709 A32 1.90922 -0.00009 -0.03757 0.01725 -0.02672 1.88250 A33 2.01045 -0.00068 -0.01696 -0.07144 -0.08863 1.92182 A34 2.05414 -0.00264 0.04669 -0.00988 0.03840 2.09255 A35 1.90501 -0.00057 -0.00854 0.06398 0.05551 1.96052 A36 3.70472 -0.00011 -0.04175 -0.02434 -0.06581 3.63891 A37 1.96681 0.00528 0.03011 -0.05756 -0.02733 1.93949 D1 0.06351 -0.00135 -0.00173 0.00211 0.00054 0.06405 D2 3.05700 -0.00034 0.00693 -0.01256 -0.00446 3.05254 D3 -3.09868 -0.00047 -0.00246 0.00065 -0.00205 -3.10073 D4 -0.10519 0.00054 0.00620 -0.01401 -0.00705 -0.11224 D5 -0.04743 0.00105 0.00032 -0.00579 -0.00553 -0.05296 D6 3.10634 0.00056 -0.00013 -0.00616 -0.00653 3.09981 D7 3.11450 0.00015 0.00110 -0.00412 -0.00266 3.11184 D8 -0.01491 -0.00034 0.00065 -0.00449 -0.00367 -0.01858 D9 -0.01955 0.00010 0.00176 0.00653 0.00790 -0.01165 D10 2.89645 0.00544 -0.00038 0.00713 0.00597 2.90242 D11 -3.03965 -0.00048 -0.00338 0.02113 0.01699 -3.02267 D12 -0.12366 0.00486 -0.00553 0.02173 0.01506 -0.10860 D13 2.74580 0.00567 0.00513 0.07651 0.08074 2.82654 D14 0.69263 -0.00446 0.02689 0.05910 0.08596 0.77859 D15 -1.38971 -0.00166 0.02260 0.05690 0.07904 -1.31067 D16 -0.53043 0.00632 0.01190 0.06405 0.07579 -0.45464 D17 -2.58360 -0.00380 0.03366 0.04664 0.08101 -2.50259 D18 1.61725 -0.00100 0.02937 0.04444 0.07409 1.69134 D19 -0.04115 0.00138 -0.00046 -0.00922 -0.00951 -0.05066 D20 3.10595 0.00245 -0.00035 -0.00564 -0.00627 3.09969 D21 -2.91363 -0.00697 -0.00308 -0.01875 -0.02055 -2.93417 D22 0.23348 -0.00591 -0.00297 -0.01517 -0.01730 0.21618 D23 0.67988 -0.00512 -0.00732 -0.04387 -0.05376 0.62611 D24 -1.46154 -0.00240 -0.03759 -0.06266 -0.09790 -1.55944 D25 -2.70538 0.00040 -0.00824 -0.03933 -0.05091 -2.75629 D26 1.43639 0.00312 -0.03851 -0.05812 -0.09505 1.34134 D27 0.05680 -0.00128 -0.00045 0.00290 0.00244 0.05924 D28 -3.11444 0.00001 0.00003 0.00490 0.00471 -3.10973 D29 -3.09023 -0.00233 -0.00058 -0.00068 -0.00088 -3.09111 D30 0.02172 -0.00103 -0.00010 0.00131 0.00139 0.02311 D31 -0.01286 0.00017 0.00070 0.00452 0.00488 -0.00798 D32 3.11636 0.00066 0.00118 0.00503 0.00607 3.12242 D33 -3.12429 -0.00114 0.00014 0.00211 0.00215 -3.12214 D34 0.00493 -0.00064 0.00062 0.00263 0.00333 0.00826 D35 0.84154 -0.00931 -0.01414 -0.08384 -0.09861 0.74293 D36 2.95578 -0.00306 -0.01675 -0.03434 -0.05410 2.90168 D37 -1.19923 -0.00260 -0.00209 -0.05569 -0.06054 -1.25976 D38 -1.03491 -0.00909 0.02844 -0.04715 -0.01751 -1.05242 D39 1.07934 -0.00283 0.02582 0.00236 0.02700 1.10634 D40 -3.07567 -0.00238 0.04049 -0.01899 0.02056 -3.05511 D41 2.93781 -0.01045 0.06313 -0.03360 0.03604 2.97385 D42 -1.23113 -0.00419 0.06051 0.01590 0.08055 -1.15058 D43 0.89705 -0.00374 0.07517 -0.00544 0.07411 0.97116 D44 -0.86936 0.00965 0.01106 0.08591 0.09679 -0.77256 D45 -2.83617 0.00436 -0.01906 0.14347 0.12412 -2.71205 D46 1.16035 0.00885 -0.03893 0.13309 0.09602 1.25637 D47 1.15813 0.00597 0.00852 0.01241 0.02067 1.17880 D48 -0.80868 0.00068 -0.02159 0.06998 0.04800 -0.76068 D49 -3.09534 0.00517 -0.04147 0.05960 0.01989 -3.07545 D50 -2.67497 -0.00749 -0.05197 -0.11985 -0.17093 -2.84590 D51 1.64140 -0.01278 -0.08208 -0.06228 -0.14361 1.49779 D52 -0.64526 -0.00829 -0.10195 -0.07266 -0.17171 -0.81697 Item Value Threshold Converged? Maximum Force 0.042677 0.000450 NO RMS Force 0.007982 0.000300 NO Maximum Displacement 0.335205 0.001800 NO RMS Displacement 0.078833 0.001200 NO Predicted change in Energy=-5.826903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706251 -1.292625 -0.109047 2 6 0 0.435510 -0.636398 -0.154378 3 6 0 0.475430 0.686145 -0.123071 4 6 0 -0.657876 1.398759 -0.057038 5 6 0 -1.903035 0.740836 -0.082370 6 6 0 -1.925377 -0.588549 -0.103190 7 1 0 -0.706187 -2.377571 -0.098008 8 1 0 -0.616725 2.483663 0.007760 9 1 0 -2.830075 1.311796 -0.059139 10 1 0 -2.872875 -1.126586 -0.105055 11 16 0 2.788451 0.065252 -0.705868 12 6 0 1.839503 -1.225295 -0.059548 13 1 0 2.044185 -2.129008 -0.647362 14 1 0 1.988832 -1.480468 0.993393 15 6 0 1.899601 1.235848 0.153234 16 1 0 1.967317 2.258201 -0.382034 17 1 0 2.018290 1.323714 1.218453 18 8 0 2.389394 0.367643 -2.101721 19 8 0 4.293033 -0.164690 -0.514738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317690 0.000000 3 C 2.304799 1.323516 0.000000 4 C 2.692322 2.312322 1.340358 0.000000 5 C 2.359655 2.714913 2.379442 1.408519 0.000000 6 C 1.407845 2.361927 2.718293 2.357559 1.329736 7 H 1.085002 2.082866 3.283778 3.776862 3.340233 8 H 3.779155 3.296705 2.107366 1.087616 2.167986 9 H 3.360972 3.803758 3.364802 2.173941 1.089008 10 H 2.172981 3.344866 3.807553 3.359449 2.104369 11 S 3.796442 2.516503 2.464798 3.751851 4.780712 12 C 2.547125 1.525446 2.349113 3.622508 4.227621 13 H 2.924759 2.249167 3.265112 4.482717 4.912817 14 H 2.917899 2.107757 2.868987 4.049496 4.608480 15 C 3.640389 2.396559 1.551381 2.571272 3.841951 16 H 4.453185 3.282829 2.182693 2.781348 4.167951 17 H 4.003824 2.869128 2.141635 2.965531 4.172371 18 O 4.038596 2.935627 2.771237 3.811795 4.758361 19 O 5.140979 3.902929 3.930830 5.212040 6.276798 6 7 8 9 10 6 C 0.000000 7 H 2.164960 0.000000 8 H 3.341163 4.863207 0.000000 9 H 2.105168 4.257211 2.505328 0.000000 10 H 1.089605 2.501909 4.258737 2.439190 0.000000 11 S 4.796963 4.306898 4.237121 5.791370 5.816534 12 C 3.818595 2.794594 4.449039 5.314300 4.713631 13 H 4.292617 2.815692 5.365291 5.995294 5.047418 14 H 4.161616 3.042873 4.845073 5.668018 4.996801 15 C 4.245543 4.462068 2.812489 4.735051 5.331448 16 H 4.830612 5.358981 2.622983 4.900501 5.912779 17 H 4.577773 4.780727 3.123229 5.013884 5.628422 18 O 4.850328 4.597139 4.238419 5.683874 5.823304 19 O 6.246412 5.482947 5.602901 7.288776 7.241777 11 12 13 14 15 11 S 0.000000 12 C 1.727352 0.000000 13 H 2.317786 1.097323 0.000000 14 H 2.432309 1.093663 1.765147 0.000000 15 C 1.702471 2.471055 3.461808 2.844680 0.000000 16 H 2.363929 3.500725 4.395897 3.983706 1.155986 17 H 2.424848 2.857043 3.924693 2.813353 1.075406 18 O 1.482933 2.647697 2.909913 3.627078 2.465462 19 O 1.534005 2.711438 2.988888 3.052060 2.852405 16 17 18 19 16 H 0.000000 17 H 1.854029 0.000000 18 O 2.590306 3.474959 0.000000 19 O 3.361097 3.223934 2.534904 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 1.806329 1.361990 -0.025441 2 6 0 0.675338 0.701097 0.117344 3 6 0 0.650912 -0.619745 0.197800 4 6 0 1.787436 -1.326228 0.121943 5 6 0 3.010458 -0.665715 -0.105797 6 6 0 3.018961 0.662266 -0.173555 7 1 0 1.799233 2.446682 -0.050363 8 1 0 1.764761 -2.408439 0.227844 9 1 0 3.935568 -1.232709 -0.198683 10 1 0 3.951843 1.202842 -0.330872 11 16 0 -1.727072 -0.026047 -0.062863 12 6 0 -0.704666 1.288547 0.395692 13 1 0 -0.999682 2.171213 -0.185671 14 1 0 -0.701617 1.578752 1.450144 15 6 0 -0.713656 -1.164157 0.696151 16 1 0 -0.850205 -2.204244 0.210481 17 1 0 -0.675780 -1.216282 1.769624 18 8 0 -1.532440 -0.374281 -1.491129 19 8 0 -3.189764 0.205606 0.337189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7450333 0.7158653 0.6428774 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5055277533 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005036 0.002468 0.003662 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326041250219E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062129035 -0.064133202 -0.004334150 2 6 0.079417257 -0.087731381 0.000039974 3 6 0.055378607 0.103536711 0.026784215 4 6 -0.034946330 0.051920204 -0.002016374 5 6 -0.009613500 0.062800667 0.001036509 6 6 -0.015427928 -0.061764158 -0.000821808 7 1 -0.003905877 -0.006767703 0.000246297 8 1 -0.002818099 0.004011987 0.000233085 9 1 -0.000491444 0.004706346 -0.000286590 10 1 -0.000573341 -0.004603532 0.000177354 11 16 0.083455286 -0.005525605 -0.050204038 12 6 -0.011793442 -0.020835458 -0.007357044 13 1 -0.007866676 -0.010138829 0.000824353 14 1 0.007465748 -0.005532304 0.005761123 15 6 -0.029150870 0.041940223 -0.018552533 16 1 0.001917894 -0.011586359 0.016692244 17 1 0.006005154 0.007922336 0.010968116 18 8 0.014572819 -0.012063157 0.016456862 19 8 -0.069496223 0.013843214 0.004352404 ------------------------------------------------------------------- Cartesian Forces: Max 0.103536711 RMS 0.034622428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132319575 RMS 0.021842630 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90957. Iteration 1 RMS(Cart)= 0.07176192 RMS(Int)= 0.00414736 Iteration 2 RMS(Cart)= 0.00508997 RMS(Int)= 0.00021804 Iteration 3 RMS(Cart)= 0.00002316 RMS(Int)= 0.00021710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49007 0.09095 0.06614 0.00000 0.06613 2.55620 R2 2.66044 0.02269 0.02038 0.00000 0.02036 2.68080 R3 2.05036 0.00677 0.00717 0.00000 0.00717 2.05753 R4 2.50108 0.13232 0.17224 0.00000 0.17243 2.67351 R5 2.88268 -0.00279 0.00022 0.00000 0.00027 2.88294 R6 2.53291 0.06103 0.02035 0.00000 0.02038 2.55329 R7 2.93168 -0.00650 0.03692 0.00000 0.03699 2.96867 R8 2.66172 0.02305 0.01904 0.00000 0.01905 2.68076 R9 2.05530 0.00391 0.00187 0.00000 0.00187 2.05717 R10 2.51284 0.09063 0.07984 0.00000 0.07983 2.59266 R11 2.05793 0.00288 0.00201 0.00000 0.00201 2.05994 R12 2.05905 0.00277 0.00038 0.00000 0.00038 2.05943 R13 3.26422 0.03940 -0.02827 0.00000 -0.02842 3.23580 R14 3.21720 0.04751 0.15417 0.00000 0.15407 3.37128 R15 2.80234 -0.02187 -0.03575 0.00000 -0.03575 2.76658 R16 2.89885 -0.06970 -0.13881 0.00000 -0.13881 2.76004 R17 2.07364 0.00644 0.02921 0.00000 0.02921 2.10285 R18 2.06672 0.00786 0.01304 0.00000 0.01304 2.07977 R19 2.18450 -0.01786 -0.07777 0.00000 -0.07777 2.10673 R20 2.03222 0.01217 0.07067 0.00000 0.07067 2.10289 A1 2.09603 -0.01280 -0.02921 0.00000 -0.02922 2.06682 A2 2.09242 0.01042 0.02487 0.00000 0.02487 2.11729 A3 2.09450 0.00238 0.00439 0.00000 0.00439 2.09889 A4 2.12113 -0.00848 -0.00979 0.00000 -0.00982 2.11131 A5 2.21818 0.01200 0.03394 0.00000 0.03384 2.25202 A6 1.93535 -0.00327 -0.02342 0.00000 -0.02330 1.91205 A7 2.10242 -0.00321 0.01306 0.00000 0.01301 2.11543 A8 1.96706 -0.00414 -0.04871 0.00000 -0.04864 1.91842 A9 2.18834 0.00873 0.03507 0.00000 0.03505 2.22339 A10 2.09236 -0.00663 -0.02757 0.00000 -0.02751 2.06485 A11 2.09587 0.00637 0.02482 0.00000 0.02479 2.12066 A12 2.09492 0.00026 0.00277 0.00000 0.00274 2.09766 A13 2.07386 0.01750 0.02982 0.00000 0.02985 2.10371 A14 2.10280 -0.01261 -0.02733 0.00000 -0.02734 2.07546 A15 2.10620 -0.00488 -0.00254 0.00000 -0.00256 2.10364 A16 2.07772 0.01371 0.02394 0.00000 0.02393 2.10166 A17 2.10140 -0.01068 -0.02362 0.00000 -0.02361 2.07779 A18 2.10400 -0.00302 -0.00034 0.00000 -0.00033 2.10367 A19 1.60888 0.02032 -0.04303 0.00000 -0.04257 1.56631 A20 1.93554 -0.00082 0.06888 0.00000 0.06883 2.00437 A21 1.96083 -0.01018 -0.16511 0.00000 -0.16434 1.79649 A22 1.76632 0.00362 0.07660 0.00000 0.07656 1.84289 A23 2.15589 -0.01373 -0.06363 0.00000 -0.06212 2.09376 A24 1.99521 0.00400 0.09890 0.00000 0.09849 2.09370 A25 1.76597 -0.00361 0.02620 0.00000 0.02621 1.79218 A26 2.04464 0.00034 -0.05152 0.00000 -0.05143 1.99322 A27 1.85000 0.00031 0.02144 0.00000 0.02133 1.87133 A28 1.88851 0.00849 0.01065 0.00000 0.01061 1.89912 A29 2.04828 -0.00214 -0.01851 0.00000 -0.01848 2.02980 A30 1.87351 -0.00357 0.00786 0.00000 0.00785 1.88136 A31 1.71709 -0.00423 -0.02076 0.00000 -0.02094 1.69615 A32 1.88250 0.00450 0.02430 0.00000 0.02441 1.90691 A33 1.92182 0.00673 0.08061 0.00000 0.08065 2.00247 A34 2.09255 -0.00401 -0.03493 0.00000 -0.03483 2.05772 A35 1.96052 -0.00524 -0.05049 0.00000 -0.05066 1.90986 A36 3.63891 0.00250 0.05986 0.00000 0.05971 3.69862 A37 1.93949 0.00393 0.02485 0.00000 0.02484 1.96432 D1 0.06405 -0.00039 -0.00049 0.00000 -0.00051 0.06354 D2 3.05254 0.00149 0.00406 0.00000 0.00395 3.05649 D3 -3.10073 -0.00042 0.00186 0.00000 0.00188 -3.09885 D4 -0.11224 0.00147 0.00641 0.00000 0.00634 -0.10590 D5 -0.05296 0.00101 0.00503 0.00000 0.00502 -0.04793 D6 3.09981 0.00018 0.00594 0.00000 0.00596 3.10577 D7 3.11184 0.00093 0.00242 0.00000 0.00238 3.11422 D8 -0.01858 0.00009 0.00334 0.00000 0.00332 -0.01526 D9 -0.01165 -0.00214 -0.00719 0.00000 -0.00713 -0.01878 D10 2.90242 0.00515 -0.00543 0.00000 -0.00537 2.89705 D11 -3.02267 -0.00510 -0.01545 0.00000 -0.01532 -3.03799 D12 -0.10860 0.00219 -0.01369 0.00000 -0.01356 -0.12216 D13 2.82654 0.00185 -0.07344 0.00000 -0.07334 2.75320 D14 0.77859 -0.00626 -0.07819 0.00000 -0.07818 0.70041 D15 -1.31067 -0.00211 -0.07189 0.00000 -0.07189 -1.38256 D16 -0.45464 0.00301 -0.06894 0.00000 -0.06892 -0.52356 D17 -2.50259 -0.00510 -0.07368 0.00000 -0.07376 -2.57635 D18 1.69134 -0.00095 -0.06739 0.00000 -0.06747 1.62387 D19 -0.05066 0.00314 0.00865 0.00000 0.00861 -0.04205 D20 3.09969 0.00281 0.00570 0.00000 0.00570 3.10538 D21 -2.93417 -0.00308 0.01869 0.00000 0.01862 -2.91555 D22 0.21618 -0.00340 0.01574 0.00000 0.01571 0.23189 D23 0.62611 -0.01090 0.04890 0.00000 0.04908 0.67519 D24 -1.55944 -0.00610 0.08905 0.00000 0.08913 -1.47031 D25 -2.75629 -0.00516 0.04630 0.00000 0.04650 -2.70978 D26 1.34134 -0.00036 0.08645 0.00000 0.08655 1.42790 D27 0.05924 -0.00104 -0.00222 0.00000 -0.00221 0.05703 D28 -3.10973 -0.00039 -0.00428 0.00000 -0.00426 -3.11399 D29 -3.09111 -0.00068 0.00080 0.00000 0.00078 -3.09033 D30 0.02311 -0.00003 -0.00126 0.00000 -0.00127 0.02184 D31 -0.00798 -0.00056 -0.00444 0.00000 -0.00441 -0.01239 D32 3.12242 0.00023 -0.00552 0.00000 -0.00551 3.11691 D33 -3.12214 -0.00108 -0.00195 0.00000 -0.00193 -3.12407 D34 0.00826 -0.00029 -0.00303 0.00000 -0.00304 0.00523 D35 0.74293 -0.00018 0.08969 0.00000 0.08989 0.83282 D36 2.90168 0.00218 0.04921 0.00000 0.04950 2.95118 D37 -1.25976 0.00280 0.05506 0.00000 0.05535 -1.20441 D38 -1.05242 -0.01212 0.01593 0.00000 0.01595 -1.03647 D39 1.10634 -0.00975 -0.02456 0.00000 -0.02444 1.08189 D40 -3.05511 -0.00913 -0.01870 0.00000 -0.01859 -3.07369 D41 2.97385 -0.00842 -0.03278 0.00000 -0.03340 2.94045 D42 -1.15058 -0.00606 -0.07327 0.00000 -0.07379 -1.22437 D43 0.97116 -0.00543 -0.06741 0.00000 -0.06794 0.90322 D44 -0.77256 -0.00132 -0.08804 0.00000 -0.08822 -0.86078 D45 -2.71205 -0.00525 -0.11290 0.00000 -0.11306 -2.82511 D46 1.25637 -0.00057 -0.08733 0.00000 -0.08757 1.16880 D47 1.17880 0.00291 -0.01880 0.00000 -0.01885 1.15996 D48 -0.76068 -0.00102 -0.04366 0.00000 -0.04368 -0.80437 D49 -3.07545 0.00367 -0.01810 0.00000 -0.01819 -3.09364 D50 -2.84590 0.00138 0.15547 0.00000 0.15573 -2.69018 D51 1.49779 -0.00255 0.13062 0.00000 0.13089 1.62869 D52 -0.81697 0.00213 0.15618 0.00000 0.15638 -0.66059 Item Value Threshold Converged? Maximum Force 0.132320 0.000450 NO RMS Force 0.021843 0.000300 NO Maximum Displacement 0.305119 0.001800 NO RMS Displacement 0.071710 0.001200 NO Predicted change in Energy=-1.077527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713886 -1.349142 -0.107414 2 6 0 0.450639 -0.662539 -0.154443 3 6 0 0.463488 0.751875 -0.125819 4 6 0 -0.685102 1.461433 -0.072439 5 6 0 -1.914545 0.754156 -0.097983 6 6 0 -1.929401 -0.617707 -0.107671 7 1 0 -0.728618 -2.437689 -0.089376 8 1 0 -0.680094 2.548596 -0.016648 9 1 0 -2.847363 1.317930 -0.081714 10 1 0 -2.874015 -1.161184 -0.104129 11 16 0 2.785990 0.056694 -0.814352 12 6 0 1.880051 -1.188037 -0.064733 13 1 0 2.051964 -2.139022 -0.616421 14 1 0 2.092963 -1.373125 0.999059 15 6 0 1.918135 1.268045 0.166529 16 1 0 1.978618 2.311762 -0.220572 17 1 0 2.092879 1.270177 1.265524 18 8 0 2.415551 0.336194 -2.202872 19 8 0 4.163891 -0.297750 -0.484252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352684 0.000000 3 C 2.408489 1.414761 0.000000 4 C 2.810940 2.409956 1.351141 0.000000 5 C 2.421886 2.757591 2.378197 1.418599 0.000000 6 C 1.418617 2.380922 2.757173 2.423292 1.371978 7 H 1.088796 2.132144 3.405255 3.899401 3.405051 8 H 3.898942 3.407188 2.132582 1.088605 2.179564 9 H 3.415503 3.847644 3.359181 2.167038 1.090071 10 H 2.168293 3.362217 3.846971 3.416206 2.142230 11 S 3.837352 2.531134 2.520192 3.817356 4.805691 12 C 2.599286 1.525587 2.402840 3.687786 4.262884 13 H 2.921117 2.226581 3.334850 4.555296 4.936845 14 H 3.017161 2.129020 2.904507 4.111018 4.667863 15 C 3.721861 2.446165 1.570955 2.621326 3.876014 16 H 4.545834 3.344482 2.176659 2.800073 4.194983 17 H 4.077220 2.906657 2.204403 3.089321 4.264373 18 O 4.126097 3.009054 2.880536 3.926698 4.832699 19 O 5.004013 3.745676 3.863052 5.174655 6.180865 6 7 8 9 10 6 C 0.000000 7 H 2.180492 0.000000 8 H 3.405074 4.987051 0.000000 9 H 2.142433 4.312054 2.493157 0.000000 10 H 1.089805 2.496479 4.310848 2.479359 0.000000 11 S 4.815509 4.370355 4.342770 5.819119 5.832949 12 C 3.852148 2.892644 4.529800 5.350571 4.754305 13 H 4.292375 2.845806 5.458720 6.019952 5.048155 14 H 4.239684 3.206136 4.909317 5.728583 5.092427 15 C 4.293574 4.561058 2.902441 4.772221 5.379509 16 H 4.885402 5.468420 2.677018 4.929207 5.968497 17 H 4.650646 4.852306 3.311752 5.120872 5.697149 18 O 4.917154 4.695432 4.388316 5.758592 5.884417 19 O 6.113297 5.354616 5.637777 7.206258 7.100855 11 12 13 14 15 11 S 0.000000 12 C 1.712311 0.000000 13 H 2.323604 1.112782 0.000000 14 H 2.411042 1.100565 1.788310 0.000000 15 C 1.784004 2.467240 3.498431 2.774788 0.000000 16 H 2.467743 3.504654 4.468954 3.883164 1.114832 17 H 2.505760 2.803159 3.894358 2.656699 1.112803 18 O 1.464013 2.679865 2.962383 3.643926 2.594191 19 O 1.460551 2.486872 2.804993 2.765029 2.814009 16 17 18 19 16 H 0.000000 17 H 1.818361 0.000000 18 O 2.832542 3.606413 0.000000 19 O 3.413869 3.131965 2.532239 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 1.789872 1.435410 -0.014911 2 6 0 0.647678 0.727659 0.140772 3 6 0 0.670724 -0.685080 0.212802 4 6 0 1.829048 -1.372608 0.107102 5 6 0 3.023608 -0.645445 -0.130980 6 6 0 3.006431 0.725424 -0.183372 7 1 0 1.783150 2.524057 -0.031545 8 1 0 1.856825 -2.457298 0.195067 9 1 0 3.959843 -1.192219 -0.243931 10 1 0 3.927846 1.284936 -0.343424 11 16 0 -1.745406 -0.052877 -0.124847 12 6 0 -0.761654 1.231077 0.437029 13 1 0 -1.038272 2.160456 -0.108883 14 1 0 -0.810559 1.447061 1.515084 15 6 0 -0.708974 -1.216448 0.743820 16 1 0 -0.805829 -2.273122 0.401901 17 1 0 -0.710568 -1.185749 1.856199 18 8 0 -1.589348 -0.371084 -1.545313 19 8 0 -3.062694 0.288331 0.405753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5639282 0.7153803 0.6414264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3811083220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000452 0.000265 0.000302 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004583 -0.002204 -0.003357 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651135421708E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9981 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 -0.021639101 -0.018184534 -0.005225890 2 6 0.037721041 -0.007105877 0.007592318 3 6 0.052136839 0.009737812 0.029231971 4 6 -0.021275001 0.019113186 -0.003422879 5 6 -0.003244405 0.013541627 0.000102414 6 6 -0.002707826 -0.013189548 0.000047186 7 1 -0.001473166 -0.000656223 0.000178457 8 1 -0.001448102 0.000806817 0.000129290 9 1 0.000097614 0.000594464 -0.000405559 10 1 0.000110076 -0.000717349 0.000128484 11 16 0.022094345 0.015570085 -0.004613912 12 6 -0.041152433 -0.032910856 -0.014193532 13 1 -0.005626884 -0.004380855 0.006821923 14 1 0.006159847 -0.004166919 0.001832986 15 6 -0.031791847 0.012723675 -0.022664922 16 1 0.005336106 -0.004918913 0.006406521 17 1 0.001869736 0.001400842 -0.009925991 18 8 0.010754175 -0.005410376 0.012406412 19 8 -0.005921017 0.018152942 -0.004425280 ------------------------------------------------------------------- Cartesian Forces: Max 0.052136839 RMS 0.015497159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041702619 RMS 0.008401377 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00226 0.00247 0.00349 0.00631 0.00950 Eigenvalues --- 0.01141 0.01487 0.01855 0.02181 0.02266 Eigenvalues --- 0.02290 0.02698 0.03003 0.03345 0.03432 Eigenvalues --- 0.04052 0.05208 0.06200 0.06930 0.08819 Eigenvalues --- 0.09039 0.09635 0.10879 0.10913 0.11144 Eigenvalues --- 0.11642 0.12872 0.14210 0.14552 0.16838 Eigenvalues --- 0.17335 0.17817 0.20455 0.21658 0.23952 Eigenvalues --- 0.25802 0.26582 0.26784 0.27199 0.27634 Eigenvalues --- 0.27943 0.30046 0.35642 0.38409 0.42503 Eigenvalues --- 0.46164 0.51232 0.66351 0.69736 0.76287 Eigenvalues --- 1.59117 RFO step: Lambda=-3.48543190D-02 EMin=-2.26295220D-03 Quartic linear search produced a step of -0.01296. Iteration 1 RMS(Cart)= 0.11796116 RMS(Int)= 0.03199854 Iteration 2 RMS(Cart)= 0.03340164 RMS(Int)= 0.00403415 Iteration 3 RMS(Cart)= 0.00160675 RMS(Int)= 0.00368409 Iteration 4 RMS(Cart)= 0.00000297 RMS(Int)= 0.00368409 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00368409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55620 0.02937 0.00009 0.09513 0.09495 2.65115 R2 2.68080 0.00387 0.00003 -0.01459 -0.01402 2.66677 R3 2.05753 0.00068 0.00001 -0.00195 -0.00194 2.05559 R4 2.67351 0.02698 0.00022 0.04072 0.04024 2.71375 R5 2.88294 -0.01407 0.00000 -0.05089 -0.05042 2.83252 R6 2.55329 0.03070 0.00003 0.09394 0.09350 2.64678 R7 2.96867 -0.02372 0.00005 -0.07262 -0.07281 2.89587 R8 2.68076 0.00482 0.00002 -0.01762 -0.01739 2.66338 R9 2.05717 0.00081 0.00000 0.00053 0.00053 2.05770 R10 2.59266 0.01768 0.00010 0.05450 0.05533 2.64799 R11 2.05994 0.00022 0.00000 -0.00194 -0.00194 2.05800 R12 2.05943 0.00026 0.00000 -0.00130 -0.00130 2.05813 R13 3.23580 0.04170 -0.00003 0.20770 0.20916 3.44496 R14 3.37128 0.00261 0.00020 0.01879 0.01725 3.38853 R15 2.76658 -0.01552 -0.00005 -0.07835 -0.07840 2.68819 R16 2.76004 -0.01099 -0.00018 -0.04636 -0.04654 2.71350 R17 2.10285 -0.00051 0.00004 -0.01565 -0.01562 2.08724 R18 2.07977 0.00366 0.00002 0.00972 0.00973 2.08950 R19 2.10673 -0.00654 -0.00010 0.04960 0.04950 2.15623 R20 2.10289 -0.00951 0.00009 -0.04175 -0.04166 2.06123 A1 2.06682 -0.00038 -0.00004 0.00646 0.00544 2.07226 A2 2.11729 0.00171 0.00003 -0.00444 -0.00390 2.11339 A3 2.09889 -0.00131 0.00001 -0.00212 -0.00168 2.09722 A4 2.11131 -0.00203 -0.00001 -0.01061 -0.01021 2.10110 A5 2.25202 -0.00031 0.00005 -0.06106 -0.05646 2.19555 A6 1.91205 0.00244 -0.00003 0.07083 0.06615 1.97821 A7 2.11543 -0.00611 0.00002 -0.02241 -0.02065 2.09478 A8 1.91842 0.01033 -0.00006 0.05524 0.05136 1.96978 A9 2.22339 -0.00289 0.00005 -0.02683 -0.02478 2.19861 A10 2.06485 0.00081 -0.00004 0.01436 0.01302 2.07787 A11 2.12066 0.00110 0.00003 -0.01046 -0.00978 2.11088 A12 2.09766 -0.00191 0.00000 -0.00392 -0.00326 2.09440 A13 2.10371 0.00404 0.00004 0.00516 0.00503 2.10874 A14 2.07546 -0.00260 -0.00004 -0.00035 -0.00031 2.07515 A15 2.10364 -0.00141 0.00000 -0.00467 -0.00460 2.09905 A16 2.10166 0.00379 0.00003 0.00687 0.00707 2.10873 A17 2.07779 -0.00259 -0.00003 -0.00149 -0.00161 2.07618 A18 2.10367 -0.00120 0.00000 -0.00533 -0.00542 2.09825 A19 1.56631 0.00745 -0.00006 0.07525 0.06035 1.62666 A20 2.00437 -0.00470 0.00009 -0.09171 -0.08716 1.91721 A21 1.79649 0.00972 -0.00022 0.10659 0.10806 1.90455 A22 1.84289 -0.00190 0.00010 -0.04707 -0.04154 1.80134 A23 2.09376 -0.00491 -0.00010 0.02041 0.01343 2.10719 A24 2.09370 -0.00279 0.00013 -0.03660 -0.03703 2.05667 A25 1.79218 -0.00935 0.00003 0.00062 -0.00664 1.78555 A26 1.99322 0.00489 -0.00007 0.03594 0.03666 2.02987 A27 1.87133 0.00077 0.00003 0.01515 0.01849 1.88981 A28 1.89912 0.01110 0.00001 0.01654 0.01892 1.91804 A29 2.02980 -0.00221 -0.00002 -0.02902 -0.02802 2.00178 A30 1.88136 -0.00509 0.00001 -0.03531 -0.03668 1.84468 A31 1.69615 0.00017 -0.00002 0.07601 0.06888 1.76503 A32 1.90691 0.00023 0.00003 0.22226 0.23796 2.14487 A33 2.00247 -0.00006 0.00010 -0.00306 0.00029 2.00275 A34 2.05772 -0.00272 -0.00005 -0.19767 -0.20944 1.84828 A35 1.90986 -0.00098 -0.00006 0.08786 0.08662 1.99648 A36 3.69862 0.00011 0.00008 0.07296 0.06916 3.76778 A37 1.96432 0.00523 0.00003 -0.15831 -0.15487 1.80946 D1 0.06354 -0.00125 0.00000 -0.00652 -0.00600 0.05754 D2 3.05649 -0.00018 0.00001 -0.00842 -0.00516 3.05133 D3 -3.09885 -0.00046 0.00000 -0.01207 -0.01242 -3.11127 D4 -0.10590 0.00062 0.00001 -0.01397 -0.01159 -0.11748 D5 -0.04793 0.00104 0.00001 -0.00748 -0.00699 -0.05492 D6 3.10577 0.00052 0.00001 -0.01127 -0.01148 3.09430 D7 3.11422 0.00022 0.00000 -0.00197 -0.00059 3.11363 D8 -0.01526 -0.00030 0.00000 -0.00575 -0.00508 -0.02034 D9 -0.01878 -0.00011 -0.00001 0.01875 0.01686 -0.00192 D10 2.89705 0.00535 -0.00001 0.04159 0.04155 2.93860 D11 -3.03799 -0.00086 -0.00002 0.02949 0.02495 -3.01304 D12 -0.12216 0.00460 -0.00002 0.05234 0.04963 -0.07252 D13 2.75320 0.00527 -0.00010 0.12441 0.12409 2.87729 D14 0.70041 -0.00460 -0.00010 0.08658 0.08670 0.78711 D15 -1.38256 -0.00173 -0.00009 0.09855 0.09706 -1.28550 D16 -0.52356 0.00597 -0.00009 0.11839 0.12044 -0.40311 D17 -2.57635 -0.00391 -0.00009 0.08057 0.08305 -2.49330 D18 1.62387 -0.00103 -0.00009 0.09253 0.09341 1.71728 D19 -0.04205 0.00154 0.00001 -0.01631 -0.01479 -0.05684 D20 3.10538 0.00247 0.00001 -0.01334 -0.01274 3.09265 D21 -2.91555 -0.00663 0.00002 -0.05477 -0.05348 -2.96903 D22 0.23189 -0.00569 0.00002 -0.05179 -0.05143 0.18046 D23 0.67519 -0.00556 0.00006 -0.15309 -0.15829 0.51690 D24 -1.47031 -0.00267 0.00011 -0.05237 -0.06125 -1.53156 D25 -2.70978 -0.00003 0.00006 -0.12667 -0.13024 -2.84003 D26 1.42790 0.00286 0.00011 -0.02596 -0.03320 1.39470 D27 0.05703 -0.00127 0.00000 0.00351 0.00315 0.06019 D28 -3.11399 -0.00003 -0.00001 0.00866 0.00816 -3.10583 D29 -3.09033 -0.00218 0.00000 0.00055 0.00110 -3.08923 D30 0.02184 -0.00095 0.00000 0.00570 0.00610 0.02794 D31 -0.01239 0.00010 -0.00001 0.00897 0.00840 -0.00398 D32 3.11691 0.00062 -0.00001 0.01284 0.01297 3.12989 D33 -3.12407 -0.00114 0.00000 0.00366 0.00326 -3.12082 D34 0.00523 -0.00062 0.00000 0.00753 0.00783 0.01305 D35 0.83282 -0.00848 0.00011 -0.20857 -0.20977 0.62305 D36 2.95118 -0.00260 0.00006 -0.15886 -0.16142 2.78975 D37 -1.20441 -0.00208 0.00007 -0.21297 -0.21415 -1.41856 D38 -1.03647 -0.00932 0.00002 -0.18001 -0.17794 -1.21441 D39 1.08189 -0.00345 -0.00003 -0.13031 -0.12959 0.95230 D40 -3.07369 -0.00293 -0.00003 -0.18442 -0.18232 3.02717 D41 2.94045 -0.01031 -0.00003 -0.15354 -0.15087 2.78958 D42 -1.22437 -0.00443 -0.00009 -0.10384 -0.10253 -1.32690 D43 0.90322 -0.00391 -0.00008 -0.15795 -0.15525 0.74797 D44 -0.86078 0.00861 -0.00011 0.20693 0.21101 -0.64978 D45 -2.82511 0.00337 -0.00014 0.36524 0.36587 -2.45923 D46 1.16880 0.00789 -0.00011 0.44397 0.43571 1.60451 D47 1.15996 0.00574 -0.00002 0.12802 0.13193 1.29189 D48 -0.80437 0.00050 -0.00006 0.28633 0.28680 -0.51757 D49 -3.09364 0.00502 -0.00002 0.36506 0.35664 -2.73701 D50 -2.69018 -0.00642 0.00020 0.03509 0.04171 -2.64847 D51 1.62869 -0.01165 0.00016 0.19340 0.19658 1.82526 D52 -0.66059 -0.00713 0.00020 0.27213 0.26641 -0.39418 Item Value Threshold Converged? Maximum Force 0.041703 0.000450 NO RMS Force 0.008401 0.000300 NO Maximum Displacement 0.538279 0.001800 NO RMS Displacement 0.140690 0.001200 NO Predicted change in Energy=-2.922286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755131 -1.366104 -0.126197 2 6 0 0.462562 -0.671143 -0.175787 3 6 0 0.483020 0.763541 -0.116454 4 6 0 -0.717182 1.477734 -0.010748 5 6 0 -1.937416 0.772827 -0.033939 6 6 0 -1.956848 -0.627238 -0.088395 7 1 0 -0.782345 -2.453418 -0.142080 8 1 0 -0.716871 2.562758 0.080902 9 1 0 -2.869939 1.333259 0.014445 10 1 0 -2.905345 -1.162482 -0.094902 11 16 0 2.895930 0.072396 -0.686175 12 6 0 1.827207 -1.287775 -0.110784 13 1 0 1.989734 -2.183715 -0.735953 14 1 0 2.012103 -1.611839 0.930083 15 6 0 1.889946 1.330340 0.101791 16 1 0 1.759869 2.287586 -0.505417 17 1 0 2.320986 1.480421 1.092462 18 8 0 2.678650 0.303864 -2.072823 19 8 0 4.242216 -0.170350 -0.249756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402928 0.000000 3 C 2.463433 1.436056 0.000000 4 C 2.846434 2.456971 1.400617 0.000000 5 C 2.445677 2.804473 2.421860 1.409399 0.000000 6 C 1.411196 2.421386 2.808560 2.444117 1.401258 7 H 1.087770 2.174266 3.456968 3.933885 3.428489 8 H 3.934503 3.451821 2.171605 1.088888 2.169510 9 H 3.432018 3.893504 3.403534 2.157747 1.089047 10 H 2.160060 3.404519 3.897569 3.430143 2.164722 11 S 3.963976 2.595116 2.573790 3.935194 4.927195 12 C 2.583572 1.498904 2.452502 3.759249 4.292362 13 H 2.928238 2.221241 3.367534 4.610805 4.965528 14 H 2.972154 2.123425 3.012601 4.228430 4.713245 15 C 3.784075 2.473946 1.532427 2.613714 3.870135 16 H 4.451796 3.247420 2.025919 2.652609 4.023270 17 H 4.364669 3.113105 2.313766 3.232266 4.461329 18 O 4.285907 3.075781 2.976487 4.142680 5.068041 19 O 5.139900 3.813404 3.875755 5.231532 6.254919 6 7 8 9 10 6 C 0.000000 7 H 2.171928 0.000000 8 H 3.426701 5.021556 0.000000 9 H 2.165146 4.326831 2.480279 0.000000 10 H 1.089117 2.485129 4.324088 2.498386 0.000000 11 S 4.939259 4.495051 4.454508 5.943558 5.960647 12 C 3.841338 2.858227 4.619056 5.380397 4.734236 13 H 4.291557 2.847779 5.524669 6.045545 5.041394 14 H 4.214179 3.109136 5.059216 5.774628 5.043194 15 C 4.320429 4.638689 2.883537 4.760687 5.408111 16 H 4.741739 5.391844 2.560025 4.755640 5.816847 17 H 4.912893 5.160412 3.379835 5.303723 5.975726 18 O 5.127645 4.827925 4.612016 6.016907 6.102732 19 O 6.217972 5.519982 5.672015 7.274159 7.217751 11 12 13 14 15 11 S 0.000000 12 C 1.822995 0.000000 13 H 2.431811 1.104518 0.000000 14 H 2.496014 1.105716 1.761595 0.000000 15 C 1.793131 2.627480 3.613912 3.058988 0.000000 16 H 2.496072 3.597704 4.483137 4.162908 1.141027 17 H 2.340223 3.058517 4.108372 3.111889 1.090756 18 O 1.422527 2.666059 2.906867 3.623762 2.530742 19 O 1.435922 2.664624 3.060016 2.905738 2.812264 16 17 18 19 16 H 0.000000 17 H 1.876056 0.000000 18 O 2.689995 3.395768 0.000000 19 O 3.502693 2.866657 2.448100 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 1.875259 1.436991 -0.012228 2 6 0 0.668080 0.731442 0.102349 3 6 0 0.668041 -0.703467 0.159722 4 6 0 1.877465 -1.407268 0.099002 5 6 0 3.077170 -0.691625 -0.087995 6 6 0 3.077149 0.708649 -0.140497 7 1 0 1.890847 2.524527 -0.028490 8 1 0 1.898823 -2.492411 0.186670 9 1 0 4.012311 -1.243923 -0.168621 10 1 0 4.011364 1.252219 -0.274477 11 16 0 -1.805728 -0.032564 -0.074264 12 6 0 -0.680186 1.335943 0.354285 13 1 0 -0.933885 2.231508 -0.240325 14 1 0 -0.724410 1.656556 1.411573 15 6 0 -0.691228 -1.282989 0.565770 16 1 0 -0.636916 -2.237995 -0.056287 17 1 0 -0.982113 -1.438578 1.605446 18 8 0 -1.777278 -0.259697 -1.478252 19 8 0 -3.082082 0.197581 0.542038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5637480 0.6891585 0.6097293 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 341.6766382243 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.016035 -0.005551 0.004645 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743592883208E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005550526 0.012741737 -0.007294552 2 6 -0.005416636 0.002610732 0.007478011 3 6 0.005565784 -0.012518246 0.036269352 4 6 0.007198200 -0.008218146 -0.005614675 5 6 0.005681915 -0.004533214 -0.000323461 6 6 0.006852914 0.003309534 -0.000103840 7 1 0.000927494 0.001135116 0.000303283 8 1 0.000480557 -0.001208723 -0.000159328 9 1 -0.000091394 -0.000888176 -0.000158615 10 1 0.000021230 0.000807865 0.000646984 11 16 -0.023310227 -0.013556386 0.007624015 12 6 0.001854487 0.009189128 -0.009516250 13 1 -0.005136279 0.000213277 0.001434299 14 1 0.004562633 -0.000535159 -0.001787740 15 6 -0.014407200 0.001679614 -0.031940557 16 1 0.018826809 -0.004494643 0.012122995 17 1 -0.015272096 0.008381024 0.005422974 18 8 0.003118968 -0.000561422 -0.026457498 19 8 0.002992317 0.006446088 0.012054605 ------------------------------------------------------------------- Cartesian Forces: Max 0.036269352 RMS 0.010359025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025222451 RMS 0.005948467 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.25D-03 DEPred=-2.92D-02 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.16D+00 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00843 0.00255 0.00342 0.00518 0.00952 Eigenvalues --- 0.01142 0.01497 0.01891 0.02223 0.02267 Eigenvalues --- 0.02295 0.02699 0.02998 0.03135 0.03442 Eigenvalues --- 0.03942 0.05317 0.06347 0.07078 0.08447 Eigenvalues --- 0.08956 0.09552 0.10881 0.10913 0.11137 Eigenvalues --- 0.11575 0.13010 0.14180 0.14425 0.14558 Eigenvalues --- 0.17172 0.17707 0.19599 0.20963 0.24542 Eigenvalues --- 0.26197 0.26760 0.27153 0.27201 0.27753 Eigenvalues --- 0.27957 0.29572 0.35738 0.38330 0.40401 Eigenvalues --- 0.44855 0.53414 0.66373 0.70343 0.76381 Eigenvalues --- 1.56822 RFO step: Lambda=-3.55524687D-02 EMin=-8.43376200D-03 Quartic linear search produced a step of -0.34579. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.09159744 RMS(Int)= 0.03583714 Iteration 2 RMS(Cart)= 0.03528308 RMS(Int)= 0.00419150 Iteration 3 RMS(Cart)= 0.00247901 RMS(Int)= 0.00338505 Iteration 4 RMS(Cart)= 0.00001162 RMS(Int)= 0.00338504 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00338504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65115 -0.01577 -0.03283 0.05387 0.02134 2.67249 R2 2.66677 -0.00883 0.00485 -0.01059 -0.00646 2.66031 R3 2.05559 -0.00116 0.00067 -0.00526 -0.00459 2.05100 R4 2.71375 -0.01117 -0.01391 0.01003 -0.00218 2.71157 R5 2.83252 -0.00991 0.01744 -0.03710 -0.02054 2.81198 R6 2.64678 -0.01440 -0.03233 0.09031 0.05866 2.70545 R7 2.89587 -0.01610 0.02518 -0.04836 -0.02177 2.87410 R8 2.66338 -0.00714 0.00601 -0.00547 0.00015 2.66352 R9 2.05770 -0.00122 -0.00018 -0.00346 -0.00365 2.05405 R10 2.64799 -0.00992 -0.01913 0.01329 -0.00689 2.64111 R11 2.05800 -0.00039 0.00067 -0.00098 -0.00031 2.05769 R12 2.05813 -0.00042 0.00045 -0.00324 -0.00279 2.05535 R13 3.44496 -0.01179 -0.07233 0.28244 0.21061 3.65557 R14 3.38853 -0.00145 -0.00596 0.10386 0.09648 3.48500 R15 2.68819 0.02522 0.02711 -0.00146 0.02564 2.71383 R16 2.71350 0.00538 0.01609 0.00798 0.02408 2.73758 R17 2.08724 -0.00174 0.00540 -0.02446 -0.01906 2.06818 R18 2.08950 -0.00076 -0.00337 0.05085 0.04748 2.13698 R19 2.15623 -0.01237 -0.01712 -0.03212 -0.04924 2.10699 R20 2.06123 0.00004 0.01441 -0.02871 -0.01430 2.04693 A1 2.07226 0.00120 -0.00188 0.00877 0.00736 2.07962 A2 2.11339 -0.00149 0.00135 -0.00287 -0.00176 2.11163 A3 2.09722 0.00029 0.00058 -0.00575 -0.00546 2.09175 A4 2.10110 0.00065 0.00353 0.01313 0.01696 2.11807 A5 2.19555 0.00011 0.01952 -0.02755 -0.01115 2.18440 A6 1.97821 -0.00065 -0.02287 0.02007 -0.00098 1.97723 A7 2.09478 0.00043 0.00714 -0.04264 -0.03939 2.05540 A8 1.96978 0.00707 -0.01776 0.12921 0.11233 2.08211 A9 2.19861 -0.00652 0.00857 -0.05367 -0.05393 2.14469 A10 2.07787 0.00035 -0.00450 0.02035 0.01720 2.09508 A11 2.11088 -0.00066 0.00338 -0.00869 -0.00600 2.10488 A12 2.09440 0.00031 0.00113 -0.01169 -0.01122 2.08318 A13 2.10874 -0.00122 -0.00174 0.00654 0.00424 2.11297 A14 2.07515 0.00143 0.00011 0.00023 0.00051 2.07565 A15 2.09905 -0.00020 0.00159 -0.00625 -0.00449 2.09456 A16 2.10873 -0.00129 -0.00245 -0.00224 -0.00557 2.10316 A17 2.07618 0.00138 0.00056 0.00332 0.00421 2.08039 A18 2.09825 -0.00009 0.00187 -0.00093 0.00129 2.09954 A19 1.62666 0.00219 -0.02087 0.03569 0.01688 1.64354 A20 1.91721 0.00315 0.03014 -0.04356 -0.01323 1.90398 A21 1.90455 -0.00158 -0.03736 0.08772 0.04729 1.95184 A22 1.80134 0.00467 0.01437 0.05326 0.06617 1.86751 A23 2.10719 -0.00854 -0.00464 -0.16092 -0.16084 1.94635 A24 2.05667 0.00101 0.01281 0.02715 0.03902 2.09569 A25 1.78555 -0.00150 0.00229 -0.06154 -0.05667 1.72888 A26 2.02987 0.00222 -0.01268 0.04802 0.03517 2.06505 A27 1.88981 -0.00143 -0.00639 0.00723 -0.00378 1.88603 A28 1.91804 0.00185 -0.00654 0.11770 0.10956 2.02760 A29 2.00178 -0.00048 0.00969 -0.04678 -0.03794 1.96384 A30 1.84468 -0.00064 0.01268 -0.06395 -0.04919 1.79549 A31 1.76503 -0.00511 -0.02382 -0.05488 -0.07405 1.69098 A32 2.14487 -0.01171 -0.08228 -0.25100 -0.31439 1.83047 A33 2.00275 -0.00330 -0.00010 -0.04605 -0.04366 1.95909 A34 1.84828 0.01256 0.07242 0.25864 0.33034 2.17862 A35 1.99648 -0.00756 -0.02995 -0.23166 -0.24788 1.74860 A36 3.76778 -0.00841 -0.02392 -0.10093 -0.11771 3.65007 A37 1.80946 0.01228 0.05355 0.32160 0.37784 2.18730 D1 0.05754 0.00009 0.00207 0.00043 0.00493 0.06247 D2 3.05133 0.00108 0.00179 0.05212 0.05684 3.10817 D3 -3.11127 0.00037 0.00430 0.00660 0.01174 -3.09953 D4 -0.11748 0.00137 0.00401 0.05829 0.06365 -0.05384 D5 -0.05492 0.00117 0.00242 0.03792 0.04013 -0.01480 D6 3.09430 0.00052 0.00397 0.01455 0.01778 3.11207 D7 3.11363 0.00092 0.00021 0.03176 0.03334 -3.13621 D8 -0.02034 0.00027 0.00176 0.00840 0.01100 -0.00934 D9 -0.00192 -0.00189 -0.00583 -0.06015 -0.06646 -0.06838 D10 2.93860 0.00222 -0.01437 0.09742 0.08820 3.02680 D11 -3.01304 -0.00281 -0.00863 -0.10197 -0.11160 -3.12464 D12 -0.07252 0.00130 -0.01716 0.05560 0.04306 -0.02947 D13 2.87729 -0.00176 -0.04291 -0.03664 -0.08070 2.79659 D14 0.78711 -0.00419 -0.02998 -0.16511 -0.19643 0.59068 D15 -1.28550 -0.00374 -0.03356 -0.11911 -0.15239 -1.43789 D16 -0.40311 -0.00073 -0.04165 0.01173 -0.03102 -0.43414 D17 -2.49330 -0.00316 -0.02872 -0.11673 -0.14675 -2.64005 D18 1.71728 -0.00271 -0.03230 -0.07074 -0.10271 1.61457 D19 -0.05684 0.00250 0.00511 0.08016 0.08458 0.02774 D20 3.09265 0.00235 0.00440 0.08449 0.08661 -3.10393 D21 -2.96903 -0.00401 0.01849 -0.12217 -0.09662 -3.06565 D22 0.18046 -0.00416 0.01778 -0.11784 -0.09460 0.08586 D23 0.51690 -0.00346 0.05474 -0.07758 -0.02056 0.49634 D24 -1.53156 -0.00921 0.02118 -0.23236 -0.22094 -1.75251 D25 -2.84003 0.00204 0.04504 0.09463 0.14586 -2.69416 D26 1.39470 -0.00371 0.01148 -0.06015 -0.05452 1.34018 D27 0.06019 -0.00139 -0.00109 -0.04138 -0.04197 0.01822 D28 -3.10583 -0.00079 -0.00282 -0.01690 -0.02018 -3.12602 D29 -3.08923 -0.00124 -0.00038 -0.04566 -0.04395 -3.13317 D30 0.02794 -0.00065 -0.00211 -0.02117 -0.02216 0.00578 D31 -0.00398 -0.00052 -0.00291 -0.01747 -0.02135 -0.02533 D32 3.12989 0.00015 -0.00449 0.00621 0.00126 3.13115 D33 -3.12082 -0.00114 -0.00113 -0.04238 -0.04344 3.11893 D34 0.01305 -0.00048 -0.00271 -0.01870 -0.02083 -0.00778 D35 0.62305 -0.00138 0.07254 -0.05582 0.01656 0.63961 D36 2.78975 0.00130 0.05582 0.02468 0.08125 2.87100 D37 -1.41856 0.00150 0.07405 -0.00351 0.06933 -1.34923 D38 -1.21441 -0.00775 0.06153 -0.12013 -0.05885 -1.27326 D39 0.95230 -0.00507 0.04481 -0.03963 0.00584 0.95814 D40 3.02717 -0.00487 0.06304 -0.06783 -0.00608 3.02109 D41 2.78958 -0.01026 0.05217 -0.19011 -0.13981 2.64977 D42 -1.32690 -0.00758 0.03545 -0.10961 -0.07512 -1.40202 D43 0.74797 -0.00738 0.05368 -0.13780 -0.08704 0.66094 D44 -0.64978 0.00337 -0.07296 0.10254 0.02840 -0.62138 D45 -2.45923 -0.00891 -0.12651 -0.21905 -0.34944 -2.80868 D46 1.60451 -0.00667 -0.15066 -0.08884 -0.24458 1.35993 D47 1.29189 0.00794 -0.04562 0.07513 0.03136 1.32325 D48 -0.51757 -0.00434 -0.09917 -0.24646 -0.34648 -0.86405 D49 -2.73701 -0.00209 -0.12332 -0.11625 -0.24162 -2.97863 D50 -2.64847 0.00664 -0.01442 0.02569 0.01231 -2.63616 D51 1.82526 -0.00564 -0.06797 -0.29591 -0.36553 1.45973 D52 -0.39418 -0.00340 -0.09212 -0.16570 -0.26067 -0.65485 Item Value Threshold Converged? Maximum Force 0.025222 0.000450 NO RMS Force 0.005948 0.000300 NO Maximum Displacement 0.586356 0.001800 NO RMS Displacement 0.115552 0.001200 NO Predicted change in Energy=-3.922728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772561 -1.386808 -0.119602 2 6 0 0.471446 -0.714304 -0.133881 3 6 0 0.548767 0.714971 -0.033230 4 6 0 -0.680082 1.448940 -0.003695 5 6 0 -1.911735 0.764528 -0.038824 6 6 0 -1.960005 -0.631621 -0.080790 7 1 0 -0.822477 -2.470353 -0.157072 8 1 0 -0.674988 2.535141 0.036542 9 1 0 -2.835232 1.341368 -0.030337 10 1 0 -2.917510 -1.147240 -0.097796 11 16 0 2.873558 0.089539 -0.801943 12 6 0 1.803771 -1.376996 -0.133431 13 1 0 1.909412 -2.330731 -0.659749 14 1 0 2.059922 -1.648562 0.934017 15 6 0 1.910627 1.379176 0.098398 16 1 0 2.061245 2.396314 -0.332772 17 1 0 2.010700 1.601711 1.153744 18 8 0 2.605738 0.266362 -2.201722 19 8 0 4.240549 0.019230 -0.327583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414221 0.000000 3 C 2.484118 1.434900 0.000000 4 C 2.839622 2.454097 1.431661 0.000000 5 C 2.435669 2.806338 2.461006 1.409476 0.000000 6 C 1.407777 2.433436 2.847720 2.443948 1.397613 7 H 1.085342 2.181395 3.470150 3.924877 3.415395 8 H 3.926268 3.449963 2.194415 1.086957 2.161086 9 H 3.421334 3.894950 3.441487 2.157997 1.088883 10 H 2.158395 3.416688 3.935361 3.428569 2.160999 11 S 3.992415 2.619659 2.527201 3.887613 4.892544 12 C 2.576388 1.488035 2.441598 3.764608 4.289528 13 H 2.894085 2.226458 3.394139 4.628369 4.956544 14 H 3.033412 2.129905 2.967397 4.240453 4.747997 15 C 3.859753 2.551050 1.520907 2.593659 3.873896 16 H 4.731586 3.498994 2.281278 2.919021 4.305078 17 H 4.277756 3.064507 2.081457 2.933141 4.184326 18 O 4.298965 3.129357 3.022373 4.126309 5.033275 19 O 5.210708 3.844702 3.768283 5.134354 6.203986 6 7 8 9 10 6 C 0.000000 7 H 2.163499 0.000000 8 H 3.419564 5.011408 0.000000 9 H 2.158994 4.312363 2.469053 0.000000 10 H 1.087643 2.478570 4.313569 2.490882 0.000000 11 S 4.939987 4.541980 4.390468 5.895146 5.963381 12 C 3.837234 2.844849 4.634431 5.377777 4.727002 13 H 4.265508 2.781257 5.553436 6.032588 5.001561 14 H 4.268936 3.189676 5.078243 5.816545 5.107914 15 C 4.365456 4.728002 2.832929 4.747756 5.452722 16 H 5.040073 5.659608 2.764531 5.017954 6.115552 17 H 4.719994 5.130968 3.054889 4.995286 5.780167 18 O 5.113779 4.839717 4.573877 5.956065 6.077092 19 O 6.239502 5.644584 5.533977 7.204380 7.256119 11 12 13 14 15 11 S 0.000000 12 C 1.934445 0.000000 13 H 2.609119 1.094432 0.000000 14 H 2.587770 1.130844 1.740143 0.000000 15 C 1.844184 2.767968 3.786581 3.144478 0.000000 16 H 2.490218 3.787333 4.740772 4.238605 1.114972 17 H 2.618378 3.251513 4.331641 3.258063 1.083187 18 O 1.436097 2.760725 3.099587 3.714527 2.648034 19 O 1.448663 2.815143 3.326688 3.021308 2.731199 16 17 18 19 16 H 0.000000 17 H 1.686321 0.000000 18 O 2.885506 3.660107 0.000000 19 O 3.224891 3.109792 2.499216 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 1.932342 1.410660 0.022804 2 6 0 0.689563 0.755070 0.183188 3 6 0 0.602984 -0.675777 0.247377 4 6 0 1.807512 -1.426001 0.057832 5 6 0 3.030521 -0.756592 -0.148962 6 6 0 3.097065 0.639433 -0.151740 7 1 0 1.995508 2.494125 0.013841 8 1 0 1.788987 -2.512791 0.062348 9 1 0 3.933120 -1.345143 -0.305773 10 1 0 4.049173 1.143032 -0.302881 11 16 0 -1.802101 0.006339 -0.122794 12 6 0 -0.613705 1.434324 0.416327 13 1 0 -0.783553 2.407471 -0.054755 14 1 0 -0.693387 1.670962 1.519260 15 6 0 -0.733003 -1.326761 0.570665 16 1 0 -0.968255 -2.325889 0.135276 17 1 0 -0.669516 -1.585438 1.620593 18 8 0 -1.761553 -0.123938 -1.552395 19 8 0 -3.075713 0.077202 0.563877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4310296 0.6889714 0.6107024 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 339.7114520218 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 -0.018512 -0.000702 0.008796 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726765197298E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009073247 0.017957427 -0.003298748 2 6 -0.003251334 0.007728021 0.007246735 3 6 -0.033024851 0.014125685 -0.000280614 4 6 0.017558936 -0.020747350 -0.002094002 5 6 0.011621506 0.003985778 0.000545322 6 6 0.010232319 -0.002826164 -0.001223140 7 1 0.002000587 0.000132028 -0.000147997 8 1 0.002120971 -0.001237608 0.000374251 9 1 -0.000112873 -0.000274883 0.000239721 10 1 -0.000664919 0.000213458 0.000542454 11 16 -0.023041240 -0.014595802 0.038968138 12 6 0.021530971 0.031058521 0.000572066 13 1 -0.001318434 0.006134562 -0.004847721 14 1 0.003197281 0.004915984 -0.013174775 15 6 -0.015499481 -0.027167950 -0.026038303 16 1 -0.007079196 -0.009106397 -0.003027930 17 1 0.015413485 -0.005356637 0.009219579 18 8 0.003389527 -0.002558028 -0.002037033 19 8 -0.012146503 -0.002380645 -0.001538003 ------------------------------------------------------------------- Cartesian Forces: Max 0.038968138 RMS 0.012661479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052584923 RMS 0.008651485 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 1.68D-03 DEPred=-3.92D-02 R=-4.29D-02 Trust test=-4.29D-02 RLast= 1.20D+00 DXMaxT set to 3.57D-01 ITU= -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53006. Iteration 1 RMS(Cart)= 0.06087389 RMS(Int)= 0.00445411 Iteration 2 RMS(Cart)= 0.00444286 RMS(Int)= 0.00106276 Iteration 3 RMS(Cart)= 0.00002379 RMS(Int)= 0.00106250 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00106250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67249 -0.02324 -0.01131 0.00000 -0.01137 2.66112 R2 2.66031 -0.01046 0.00342 0.00000 0.00356 2.66387 R3 2.05100 -0.00022 0.00243 0.00000 0.00243 2.05343 R4 2.71157 -0.02133 0.00116 0.00000 0.00092 2.71249 R5 2.81198 -0.00382 0.01089 0.00000 0.01120 2.82318 R6 2.70545 -0.03527 -0.03109 0.00000 -0.03125 2.67420 R7 2.87410 -0.01902 0.01154 0.00000 0.01116 2.88526 R8 2.66352 -0.01420 -0.00008 0.00000 0.00002 2.66354 R9 2.05405 -0.00121 0.00193 0.00000 0.00193 2.05599 R10 2.64111 -0.00324 0.00365 0.00000 0.00387 2.64498 R11 2.05769 -0.00005 0.00016 0.00000 0.00016 2.05785 R12 2.05535 0.00048 0.00148 0.00000 0.00148 2.05682 R13 3.65557 -0.05258 -0.11164 0.00000 -0.11200 3.54357 R14 3.48500 -0.02666 -0.05114 0.00000 -0.05069 3.43431 R15 2.71383 0.00104 -0.01359 0.00000 -0.01359 2.70024 R16 2.73758 -0.01185 -0.01276 0.00000 -0.01276 2.72481 R17 2.06818 -0.00314 0.01010 0.00000 0.01010 2.07828 R18 2.13698 -0.01289 -0.02517 0.00000 -0.02517 2.11182 R19 2.10699 -0.00809 0.02610 0.00000 0.02610 2.13309 R20 2.04693 0.00931 0.00758 0.00000 0.00758 2.05451 A1 2.07962 -0.00079 -0.00390 0.00000 -0.00394 2.07569 A2 2.11163 -0.00165 0.00093 0.00000 0.00095 2.11257 A3 2.09175 0.00245 0.00290 0.00000 0.00293 2.09469 A4 2.11807 -0.00244 -0.00899 0.00000 -0.00913 2.10894 A5 2.18440 0.00003 0.00591 0.00000 0.00623 2.19063 A6 1.97723 0.00244 0.00052 0.00000 0.00055 1.97778 A7 2.05540 0.01128 0.02088 0.00000 0.02173 2.07713 A8 2.08211 -0.01454 -0.05954 0.00000 -0.05971 2.02241 A9 2.14469 0.00326 0.02859 0.00000 0.03086 2.17554 A10 2.09508 -0.00218 -0.00912 0.00000 -0.00939 2.08569 A11 2.10488 -0.00109 0.00318 0.00000 0.00332 2.10820 A12 2.08318 0.00327 0.00595 0.00000 0.00607 2.08926 A13 2.11297 -0.00350 -0.00225 0.00000 -0.00206 2.11091 A14 2.07565 0.00204 -0.00027 0.00000 -0.00033 2.07532 A15 2.09456 0.00146 0.00238 0.00000 0.00232 2.09687 A16 2.10316 -0.00230 0.00295 0.00000 0.00317 2.10633 A17 2.08039 0.00169 -0.00223 0.00000 -0.00232 2.07807 A18 2.09954 0.00061 -0.00068 0.00000 -0.00076 2.09878 A19 1.64354 -0.00167 -0.00895 0.00000 -0.00829 1.63524 A20 1.90398 -0.00027 0.00701 0.00000 0.00649 1.91048 A21 1.95184 -0.00163 -0.02507 0.00000 -0.02429 1.92755 A22 1.86751 0.00120 -0.03507 0.00000 -0.03511 1.83240 A23 1.94635 0.00290 0.08526 0.00000 0.08464 2.03098 A24 2.09569 -0.00062 -0.02068 0.00000 -0.02043 2.07526 A25 1.72888 0.00353 0.03004 0.00000 0.02999 1.75887 A26 2.06505 -0.00035 -0.01864 0.00000 -0.01864 2.04641 A27 1.88603 0.00102 0.00200 0.00000 0.00288 1.88891 A28 2.02760 -0.00452 -0.05807 0.00000 -0.05787 1.96973 A29 1.96384 -0.00327 0.02011 0.00000 0.02026 1.98410 A30 1.79549 0.00334 0.02607 0.00000 0.02565 1.82114 A31 1.69098 0.01073 0.03925 0.00000 0.03893 1.72991 A32 1.83047 0.00399 0.16665 0.00000 0.15999 1.99046 A33 1.95909 -0.00361 0.02314 0.00000 0.02213 1.98122 A34 2.17862 -0.01342 -0.17510 0.00000 -0.17381 2.00482 A35 1.74860 0.00855 0.13139 0.00000 0.12758 1.87619 A36 3.65007 0.00713 0.06239 0.00000 0.06106 3.71113 A37 2.18730 -0.00510 -0.20028 0.00000 -0.20150 1.98580 D1 0.06247 -0.00119 -0.00262 0.00000 -0.00334 0.05913 D2 3.10817 -0.00068 -0.03013 0.00000 -0.03128 3.07689 D3 -3.09953 -0.00059 -0.00622 0.00000 -0.00642 -3.10596 D4 -0.05384 -0.00008 -0.03374 0.00000 -0.03436 -0.08820 D5 -0.01480 -0.00001 -0.02127 0.00000 -0.02128 -0.03608 D6 3.11207 0.00063 -0.00942 0.00000 -0.00920 3.10287 D7 -3.13621 -0.00056 -0.01767 0.00000 -0.01821 3.12876 D8 -0.00934 0.00009 -0.00583 0.00000 -0.00613 -0.01547 D9 -0.06838 0.00110 0.03523 0.00000 0.03563 -0.03275 D10 3.02680 0.00148 -0.04675 0.00000 -0.04810 2.97870 D11 -3.12464 0.00073 0.05916 0.00000 0.06000 -3.06464 D12 -0.02947 0.00111 -0.02282 0.00000 -0.02372 -0.05318 D13 2.79659 -0.00160 0.04278 0.00000 0.04313 2.83972 D14 0.59068 0.00162 0.10412 0.00000 0.10448 0.69516 D15 -1.43789 -0.00327 0.08077 0.00000 0.08088 -1.35700 D16 -0.43414 -0.00135 0.01644 0.00000 0.01651 -0.41762 D17 -2.64005 0.00187 0.07779 0.00000 0.07786 -2.56219 D18 1.61457 -0.00302 0.05444 0.00000 0.05426 1.66883 D19 0.02774 -0.00063 -0.04483 0.00000 -0.04489 -0.01715 D20 -3.10393 -0.00059 -0.04591 0.00000 -0.04544 3.13381 D21 -3.06565 -0.00053 0.05122 0.00000 0.04932 -3.01633 D22 0.08586 -0.00049 0.05014 0.00000 0.04877 0.13464 D23 0.49634 -0.00291 0.01090 0.00000 0.01084 0.50718 D24 -1.75251 0.00566 0.11711 0.00000 0.12086 -1.63164 D25 -2.69416 -0.00232 -0.07732 0.00000 -0.07865 -2.77281 D26 1.34018 0.00625 0.02890 0.00000 0.03137 1.37155 D27 0.01822 -0.00018 0.02225 0.00000 0.02218 0.04040 D28 -3.12602 -0.00004 0.01070 0.00000 0.01089 -3.11512 D29 -3.13317 -0.00025 0.02329 0.00000 0.02271 -3.11047 D30 0.00578 -0.00011 0.01175 0.00000 0.01142 0.01720 D31 -0.02533 0.00062 0.01131 0.00000 0.01165 -0.01368 D32 3.13115 -0.00004 -0.00067 0.00000 -0.00056 3.13058 D33 3.11893 0.00048 0.02302 0.00000 0.02307 -3.14118 D34 -0.00778 -0.00018 0.01104 0.00000 0.01086 0.00308 D35 0.63961 -0.00200 -0.00878 0.00000 -0.00870 0.63091 D36 2.87100 -0.00244 -0.04307 0.00000 -0.04312 2.82788 D37 -1.34923 -0.00384 -0.03675 0.00000 -0.03641 -1.38564 D38 -1.27326 -0.00258 0.03119 0.00000 0.03111 -1.24214 D39 0.95814 -0.00302 -0.00309 0.00000 -0.00331 0.95483 D40 3.02109 -0.00443 0.00322 0.00000 0.00340 3.02450 D41 2.64977 -0.00002 0.07411 0.00000 0.07438 2.72415 D42 -1.40202 -0.00045 0.03982 0.00000 0.03996 -1.36206 D43 0.66094 -0.00186 0.04614 0.00000 0.04667 0.70760 D44 -0.62138 -0.00343 -0.01505 0.00000 -0.01520 -0.63658 D45 -2.80868 0.00167 0.18522 0.00000 0.18630 -2.62238 D46 1.35993 0.00460 0.12964 0.00000 0.13196 1.49189 D47 1.32325 -0.00407 -0.01662 0.00000 -0.01763 1.30561 D48 -0.86405 0.00103 0.18366 0.00000 0.18387 -0.68018 D49 -2.97863 0.00396 0.12807 0.00000 0.12953 -2.84910 D50 -2.63616 -0.00162 -0.00652 0.00000 -0.00751 -2.64367 D51 1.45973 0.00348 0.19375 0.00000 0.19399 1.65372 D52 -0.65485 0.00642 0.13817 0.00000 0.13965 -0.51520 Item Value Threshold Converged? Maximum Force 0.052585 0.000450 NO RMS Force 0.008651 0.000300 NO Maximum Displacement 0.311075 0.001800 NO RMS Displacement 0.061232 0.001200 NO Predicted change in Energy=-8.137678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763819 -1.376161 -0.123924 2 6 0 0.466216 -0.691370 -0.157194 3 6 0 0.513108 0.741097 -0.078640 4 6 0 -0.700972 1.464607 -0.007030 5 6 0 -1.926369 0.768721 -0.035242 6 6 0 -1.958969 -0.629689 -0.084618 7 1 0 -0.801607 -2.461818 -0.150045 8 1 0 -0.699046 2.550477 0.060668 9 1 0 -2.855042 1.336604 -0.004745 10 1 0 -2.911665 -1.155916 -0.095671 11 16 0 2.887136 0.079176 -0.741273 12 6 0 1.816303 -1.330079 -0.121921 13 1 0 1.950950 -2.255317 -0.700985 14 1 0 2.033993 -1.629281 0.932569 15 6 0 1.900414 1.353661 0.098286 16 1 0 1.903721 2.349068 -0.433977 17 1 0 2.175314 1.536005 1.134231 18 8 0 2.645985 0.283476 -2.134785 19 8 0 4.245495 -0.082597 -0.285431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408202 0.000000 3 C 2.472928 1.435386 0.000000 4 C 2.843866 2.456239 1.415126 0.000000 5 C 2.441291 2.805566 2.440019 1.409486 0.000000 6 C 1.409662 2.427055 2.826704 2.444310 1.399661 7 H 1.086629 2.177594 3.462982 3.930317 3.422667 8 H 3.931508 3.451793 2.182333 1.087981 2.165682 9 H 3.427318 3.894441 3.421187 2.157871 1.088970 10 H 2.159293 3.410230 3.915101 3.429601 2.163027 11 S 3.978517 2.606864 2.552103 3.915743 4.913632 12 C 2.580534 1.493963 2.447439 3.762995 4.291860 13 H 2.911339 2.223978 3.381302 4.620833 4.962018 14 H 3.001333 2.127248 2.992378 4.234975 4.729856 15 C 3.820922 2.510846 1.526812 2.605879 3.873532 16 H 4.592301 3.374506 2.155374 2.783698 4.162460 17 H 4.324600 3.090306 2.205870 3.095253 4.333612 18 O 4.292403 3.100416 2.997719 4.138180 5.054697 19 O 5.176159 3.830144 3.827787 5.190268 6.235322 6 7 8 9 10 6 C 0.000000 7 H 2.168055 0.000000 8 H 3.423737 5.017771 0.000000 9 H 2.162322 4.320384 2.475093 0.000000 10 H 1.088424 2.482072 4.319430 2.494821 0.000000 11 S 4.941499 4.518078 4.428446 5.924204 5.963921 12 C 3.839871 2.852206 4.628070 5.380185 4.731247 13 H 4.279024 2.814738 5.540601 6.040216 5.021964 14 H 4.239999 3.147348 5.069525 5.794626 5.073548 15 C 4.343037 4.681930 2.861988 4.756602 5.430626 16 H 4.890339 5.526666 2.656997 4.884172 5.965510 17 H 4.823704 5.147233 3.231661 5.161540 5.885274 18 O 5.122759 4.833397 4.598754 5.992282 6.092398 19 O 6.231774 5.581422 5.612606 7.246416 7.239680 11 12 13 14 15 11 S 0.000000 12 C 1.875175 0.000000 13 H 2.515537 1.099778 0.000000 14 H 2.539375 1.117524 1.751376 0.000000 15 C 1.817358 2.694073 3.696771 3.100293 0.000000 16 H 2.492778 3.693392 4.612363 4.208524 1.128782 17 H 2.479225 3.149800 4.218113 3.174850 1.087199 18 O 1.428904 2.709899 2.997386 3.666311 2.586074 19 O 1.441910 2.735676 3.187215 2.960828 2.776596 16 17 18 19 16 H 0.000000 17 H 1.787208 0.000000 18 O 2.776757 3.532255 0.000000 19 O 3.379196 2.986798 2.472358 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 1.902259 1.425695 0.004267 2 6 0 0.678138 0.742846 0.139459 3 6 0 0.638089 -0.690743 0.199040 4 6 0 1.846965 -1.416637 0.079545 5 6 0 3.057541 -0.721597 -0.115586 6 6 0 3.087600 0.677437 -0.144809 7 1 0 1.939727 2.511606 -0.008169 8 1 0 1.851056 -2.503537 0.127850 9 1 0 3.978630 -1.290870 -0.231255 10 1 0 4.030313 1.202814 -0.286011 11 16 0 -1.804949 -0.014751 -0.097324 12 6 0 -0.649946 1.382189 0.383098 13 1 0 -0.864546 2.317711 -0.153798 14 1 0 -0.709910 1.662818 1.463150 15 6 0 -0.710591 -1.304955 0.566412 16 1 0 -0.795332 -2.290738 0.023090 17 1 0 -0.831597 -1.505408 1.628098 18 8 0 -1.771044 -0.194489 -1.514474 19 8 0 -3.081392 0.140264 0.555183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5004136 0.6884317 0.6097035 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 340.6589539092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009020 -0.000348 0.003993 Ang= -1.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009483 0.000370 -0.004805 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832047191436E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9976 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 0.007177767 0.015304129 -0.005446638 2 6 -0.004414334 0.005119592 0.007543191 3 6 -0.011453300 0.001187670 0.019652175 4 6 0.013031782 -0.014525998 -0.004371903 5 6 0.008489078 -0.000619266 0.000046257 6 6 0.008563892 0.000535144 -0.000653301 7 1 0.001421790 0.000679385 0.000061191 8 1 0.001294593 -0.001264850 0.000070044 9 1 -0.000096416 -0.000613095 0.000051831 10 1 -0.000295261 0.000529839 0.000597606 11 16 -0.024510596 -0.014505731 0.023553332 12 6 0.012269396 0.020806189 -0.005244453 13 1 -0.003206666 0.003534944 -0.001304269 14 1 0.004041861 0.002310079 -0.007294984 15 6 -0.015183568 -0.010946160 -0.028494680 16 1 0.005474053 -0.009209731 0.006498309 17 1 -0.000579887 0.000645933 0.003583536 18 8 0.002930817 -0.001765533 -0.014522312 19 8 -0.004955003 0.002797458 0.005675069 ------------------------------------------------------------------- Cartesian Forces: Max 0.028494680 RMS 0.009538915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033125209 RMS 0.006114478 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 ITU= 0 -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00298 0.00520 0.00952 0.01142 Eigenvalues --- 0.01497 0.01885 0.02251 0.02269 0.02298 Eigenvalues --- 0.02699 0.02999 0.03143 0.03443 0.03871 Eigenvalues --- 0.04610 0.06081 0.06597 0.07659 0.08867 Eigenvalues --- 0.09160 0.09744 0.10900 0.10917 0.11144 Eigenvalues --- 0.11729 0.14234 0.14571 0.15103 0.16882 Eigenvalues --- 0.17678 0.18261 0.20824 0.21276 0.25024 Eigenvalues --- 0.26379 0.26787 0.27202 0.27567 0.27939 Eigenvalues --- 0.29844 0.33752 0.36482 0.38425 0.41481 Eigenvalues --- 0.45744 0.65317 0.66495 0.71764 1.43903 Eigenvalues --- 1.85479 RFO step: Lambda=-1.36904454D-02 EMin= 2.56676820D-03 Quartic linear search produced a step of 0.00098. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.05000823 RMS(Int)= 0.00512252 Iteration 2 RMS(Cart)= 0.00428080 RMS(Int)= 0.00282034 Iteration 3 RMS(Cart)= 0.00004468 RMS(Int)= 0.00282004 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00282004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66112 -0.01941 0.00001 -0.02645 -0.02640 2.63472 R2 2.66387 -0.00971 0.00000 0.00172 0.00161 2.66549 R3 2.05343 -0.00073 0.00000 -0.00052 -0.00052 2.05291 R4 2.71249 -0.01625 0.00000 -0.01804 -0.01730 2.69519 R5 2.82318 -0.00711 -0.00001 0.02795 0.02893 2.85211 R6 2.67420 -0.02528 0.00003 -0.02975 -0.02963 2.64457 R7 2.88526 -0.01926 -0.00001 -0.02411 -0.02462 2.86064 R8 2.66354 -0.01048 0.00000 -0.00051 -0.00053 2.66301 R9 2.05599 -0.00126 0.00000 -0.00029 -0.00029 2.05569 R10 2.64498 -0.00688 0.00000 -0.00914 -0.00927 2.63570 R11 2.05785 -0.00024 0.00000 -0.00001 -0.00001 2.05785 R12 2.05682 0.00000 0.00000 -0.00102 -0.00102 2.05580 R13 3.54357 -0.03313 0.00010 -0.07999 -0.08033 3.46324 R14 3.43431 -0.01540 0.00005 -0.01958 -0.02000 3.41430 R15 2.70024 0.01342 0.00001 -0.02253 -0.02251 2.67772 R16 2.72481 -0.00319 0.00001 0.00469 0.00470 2.72952 R17 2.07828 -0.00268 -0.00001 0.00027 0.00026 2.07854 R18 2.11182 -0.00671 0.00002 -0.00754 -0.00751 2.10430 R19 2.13309 -0.01117 -0.00002 -0.05135 -0.05137 2.08172 R20 2.05451 0.00338 -0.00001 0.03261 0.03261 2.08711 A1 2.07569 0.00006 0.00000 0.00003 0.00011 2.07580 A2 2.11257 -0.00145 0.00000 -0.00226 -0.00233 2.11025 A3 2.09469 0.00140 0.00000 0.00244 0.00239 2.09707 A4 2.10894 -0.00073 0.00001 -0.00145 -0.00150 2.10744 A5 2.19063 0.00035 0.00000 0.00335 0.00263 2.19326 A6 1.97778 0.00045 0.00000 0.00236 0.00233 1.98011 A7 2.07713 0.00576 -0.00002 0.01297 0.01262 2.08975 A8 2.02241 -0.00359 0.00005 -0.04057 -0.04314 1.97927 A9 2.17554 -0.00182 -0.00002 0.03822 0.03765 2.21319 A10 2.08569 -0.00089 0.00001 -0.00565 -0.00546 2.08023 A11 2.10820 -0.00088 0.00000 0.00116 0.00106 2.10926 A12 2.08926 0.00177 -0.00001 0.00442 0.00429 2.09354 A13 2.11091 -0.00232 0.00000 -0.00242 -0.00244 2.10847 A14 2.07532 0.00174 0.00000 0.00351 0.00349 2.07881 A15 2.09687 0.00058 0.00000 -0.00095 -0.00097 2.09590 A16 2.10633 -0.00186 0.00000 -0.00229 -0.00239 2.10394 A17 2.07807 0.00158 0.00000 0.00377 0.00382 2.08189 A18 2.09878 0.00028 0.00000 -0.00149 -0.00145 2.09733 A19 1.63524 -0.00005 0.00001 -0.01962 -0.02151 1.61373 A20 1.91048 0.00163 -0.00001 -0.02686 -0.02647 1.88400 A21 1.92755 -0.00171 0.00002 0.02882 0.02983 1.95738 A22 1.83240 0.00295 0.00003 0.03442 0.03454 1.86693 A23 2.03098 -0.00291 -0.00008 -0.00734 -0.00663 2.02436 A24 2.07526 0.00027 0.00002 -0.01261 -0.01293 2.06233 A25 1.75887 0.00112 -0.00003 0.03850 0.03865 1.79752 A26 2.04641 0.00109 0.00002 -0.01868 -0.01904 2.02737 A27 1.88891 -0.00047 0.00000 0.01287 0.01339 1.90230 A28 1.96973 -0.00141 0.00005 0.01041 0.01077 1.98051 A29 1.98410 -0.00187 -0.00002 -0.04630 -0.04695 1.93715 A30 1.82114 0.00135 -0.00002 -0.00032 -0.00043 1.82071 A31 1.72991 0.00340 -0.00003 0.07355 0.07553 1.80544 A32 1.99046 -0.00283 -0.00015 0.05456 0.05500 2.04546 A33 1.98122 -0.00368 -0.00002 -0.02939 -0.03483 1.94639 A34 2.00482 -0.00077 0.00015 -0.14278 -0.14711 1.85771 A35 1.87619 0.00100 -0.00012 -0.10054 -0.12378 1.75241 A36 3.71113 -0.00028 -0.00006 0.04416 0.04069 3.75182 A37 1.98580 0.00400 0.00017 0.24014 0.23642 2.22221 D1 0.05913 -0.00037 0.00000 -0.01900 -0.01974 0.03939 D2 3.07689 0.00048 0.00003 0.02627 0.02501 3.10190 D3 -3.10596 -0.00005 0.00001 -0.00865 -0.00878 -3.11473 D4 -0.08820 0.00081 0.00003 0.03661 0.03597 -0.05223 D5 -0.03608 0.00064 0.00002 0.01907 0.01924 -0.01684 D6 3.10287 0.00054 0.00001 0.01473 0.01505 3.11793 D7 3.12876 0.00036 0.00001 0.00890 0.00843 3.13719 D8 -0.01547 0.00026 0.00000 0.00456 0.00424 -0.01123 D9 -0.03275 -0.00050 -0.00003 0.00139 0.00211 -0.03064 D10 2.97870 0.00221 0.00004 0.08899 0.08791 3.06662 D11 -3.06464 -0.00127 -0.00005 -0.03881 -0.03758 -3.10221 D12 -0.05318 0.00144 0.00002 0.04879 0.04823 -0.00495 D13 2.83972 -0.00178 -0.00004 -0.04441 -0.04374 2.79598 D14 0.69516 -0.00144 -0.00009 -0.07538 -0.07499 0.62017 D15 -1.35700 -0.00353 -0.00007 -0.07270 -0.07216 -1.42916 D16 -0.41762 -0.00105 -0.00001 -0.00235 -0.00207 -0.41969 D17 -2.56219 -0.00071 -0.00007 -0.03332 -0.03331 -2.59550 D18 1.66883 -0.00280 -0.00005 -0.03064 -0.03049 1.63835 D19 -0.01715 0.00098 0.00004 0.01608 0.01592 -0.00123 D20 3.13381 0.00081 0.00004 0.02498 0.02545 -3.12392 D21 -3.01633 -0.00192 -0.00005 -0.07328 -0.07568 -3.09201 D22 0.13464 -0.00209 -0.00005 -0.06438 -0.06615 0.06849 D23 0.50718 -0.00313 -0.00001 -0.07227 -0.07276 0.43442 D24 -1.63164 -0.00301 -0.00010 0.02578 0.02855 -1.60310 D25 -2.77281 0.00038 0.00007 0.01828 0.01756 -2.75526 D26 1.37155 0.00050 -0.00002 0.11633 0.11886 1.49041 D27 0.04040 -0.00082 -0.00002 -0.01642 -0.01668 0.02372 D28 -3.11512 -0.00050 -0.00001 -0.00408 -0.00389 -3.11901 D29 -3.11047 -0.00067 -0.00002 -0.02524 -0.02613 -3.13660 D30 0.01720 -0.00034 -0.00001 -0.01290 -0.01335 0.00385 D31 -0.01368 -0.00005 -0.00001 -0.00155 -0.00117 -0.01486 D32 3.13058 0.00006 0.00000 0.00284 0.00304 3.13363 D33 -3.14118 -0.00039 -0.00002 -0.01407 -0.01412 3.12789 D34 0.00308 -0.00029 -0.00001 -0.00968 -0.00990 -0.00682 D35 0.63091 -0.00183 0.00001 -0.05009 -0.05074 0.58017 D36 2.82788 -0.00054 0.00004 -0.04177 -0.04156 2.78633 D37 -1.38564 -0.00114 0.00003 -0.06789 -0.06758 -1.45322 D38 -1.24214 -0.00527 -0.00003 -0.07467 -0.07521 -1.31735 D39 0.95483 -0.00398 0.00000 -0.06636 -0.06603 0.88880 D40 3.02450 -0.00458 0.00000 -0.09248 -0.09205 2.93244 D41 2.72415 -0.00558 -0.00006 -0.05904 -0.05994 2.66421 D42 -1.36206 -0.00428 -0.00003 -0.05073 -0.05075 -1.41282 D43 0.70760 -0.00488 -0.00004 -0.07685 -0.07678 0.63083 D44 -0.63658 -0.00004 0.00001 0.05163 0.05349 -0.58309 D45 -2.62238 -0.00404 -0.00016 -0.18851 -0.18293 -2.80530 D46 1.49189 -0.00162 -0.00011 0.09644 0.09077 1.58266 D47 1.30561 0.00217 0.00001 0.02328 0.02427 1.32989 D48 -0.68018 -0.00183 -0.00016 -0.21686 -0.21215 -0.89233 D49 -2.84910 0.00059 -0.00011 0.06809 0.06155 -2.78755 D50 -2.64367 0.00285 0.00000 0.03185 0.03333 -2.61034 D51 1.65372 -0.00114 -0.00017 -0.20829 -0.20309 1.45063 D52 -0.51520 0.00128 -0.00012 0.07665 0.07061 -0.44459 Item Value Threshold Converged? Maximum Force 0.033125 0.000450 NO RMS Force 0.006114 0.000300 NO Maximum Displacement 0.242242 0.001800 NO RMS Displacement 0.051656 0.001200 NO Predicted change in Energy=-9.247662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766888 -1.362305 -0.134039 2 6 0 0.441130 -0.666190 -0.133185 3 6 0 0.462662 0.756755 -0.038814 4 6 0 -0.741887 1.466973 0.016934 5 6 0 -1.959649 0.758931 -0.022956 6 6 0 -1.974095 -0.634212 -0.088412 7 1 0 -0.785559 -2.447489 -0.180819 8 1 0 -0.746875 2.553362 0.072598 9 1 0 -2.896185 1.314143 -0.000942 10 1 0 -2.920238 -1.170663 -0.111262 11 16 0 2.885669 0.069908 -0.735248 12 6 0 1.815782 -1.289265 -0.129723 13 1 0 1.926770 -2.222212 -0.701655 14 1 0 2.082727 -1.572423 0.913614 15 6 0 1.859866 1.332317 0.051185 16 1 0 2.031910 2.326253 -0.391541 17 1 0 2.277071 1.489131 1.061713 18 8 0 2.689722 0.189907 -2.133485 19 8 0 4.239211 -0.042256 -0.243691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394232 0.000000 3 C 2.451790 1.426233 0.000000 4 C 2.833413 2.443860 1.399449 0.000000 5 C 2.436116 2.794076 2.422364 1.409206 0.000000 6 C 1.410514 2.415852 2.806249 2.438117 1.394754 7 H 1.086352 2.163345 3.441714 3.919697 3.418265 8 H 3.921167 3.437909 2.168684 1.087826 2.167934 9 H 3.422717 3.882896 3.404992 2.159786 1.088965 10 H 2.161981 3.399083 3.894124 3.423269 2.157280 11 S 3.969113 2.622993 2.612995 3.959385 4.945627 12 C 2.583705 1.509271 2.454668 3.762981 4.296555 13 H 2.883993 2.225194 3.384851 4.609576 4.944906 14 H 3.043358 2.147530 2.992791 4.245045 4.759536 15 C 3.767642 2.457810 1.513787 2.605460 3.863025 16 H 4.637351 3.398829 2.247282 2.932432 4.304056 17 H 4.338916 3.073088 2.244908 3.194709 4.433904 18 O 4.284309 3.128941 3.109463 4.246309 5.137585 19 O 5.178376 3.850574 3.865581 5.211241 6.254318 6 7 8 9 10 6 C 0.000000 7 H 2.170053 0.000000 8 H 3.419448 5.007417 0.000000 9 H 2.157310 4.317056 2.482057 0.000000 10 H 1.087882 2.488368 4.315747 2.487370 0.000000 11 S 4.952928 4.485821 4.473873 5.959628 5.969667 12 C 3.846293 2.847994 4.623194 5.384881 4.737540 13 H 4.256120 2.771055 5.527563 6.021437 4.994777 14 H 4.282768 3.192270 5.073072 5.827370 5.122640 15 C 4.311146 4.619419 2.878630 4.756371 5.398211 16 H 4.990422 5.547174 2.826420 5.046093 6.068833 17 H 4.889150 5.140094 3.354875 5.284169 5.955031 18 O 5.158749 4.779785 4.718361 6.083914 6.116551 19 O 6.243372 5.571123 5.630127 7.267230 7.249038 11 12 13 14 15 11 S 0.000000 12 C 1.832667 0.000000 13 H 2.484840 1.099916 0.000000 14 H 2.461851 1.113548 1.748039 0.000000 15 C 1.806772 2.628186 3.633995 3.038250 0.000000 16 H 2.436828 3.631422 4.560236 4.111652 1.101596 17 H 2.369315 3.058069 4.123863 3.071288 1.104454 18 O 1.416990 2.639467 2.906984 3.571983 2.601258 19 O 1.444398 2.727825 3.210813 2.886379 2.763637 16 17 18 19 16 H 0.000000 17 H 1.694941 0.000000 18 O 2.833912 3.473838 0.000000 19 O 3.240968 2.810555 2.454819 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 1.888341 1.416905 0.029118 2 6 0 0.693487 0.713268 0.174382 3 6 0 0.686312 -0.712567 0.207286 4 6 0 1.886364 -1.416383 0.055712 5 6 0 3.085179 -0.699042 -0.129017 6 6 0 3.089558 0.695698 -0.133642 7 1 0 1.899704 2.503198 0.028596 8 1 0 1.899702 -2.504111 0.061525 9 1 0 4.015118 -1.248332 -0.268082 10 1 0 4.022167 1.239028 -0.269730 11 16 0 -1.812410 -0.012088 -0.098429 12 6 0 -0.666224 1.326263 0.405299 13 1 0 -0.859469 2.282758 -0.102235 14 1 0 -0.778687 1.561311 1.487932 15 6 0 -0.682788 -1.300984 0.473521 16 1 0 -0.917104 -2.275566 0.016574 17 1 0 -0.948559 -1.505041 1.525920 18 8 0 -1.821849 -0.068966 -1.514246 19 8 0 -3.080111 0.069118 0.589048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5551905 0.6808892 0.6062631 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 341.0375081996 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.018882 -0.001161 -0.002026 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.869307564249E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9975 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 0.000427747 0.007066382 -0.002460543 2 6 0.010376657 -0.003683755 0.004731983 3 6 0.008758655 0.006847539 0.008337322 4 6 0.007041314 -0.005964881 -0.002848783 5 6 0.004756656 0.000914667 0.000150220 6 6 0.005869752 -0.001113016 -0.000635349 7 1 0.000379351 -0.000131480 -0.000156778 8 1 0.000745621 -0.000627301 0.000553579 9 1 -0.000035272 -0.000138053 0.000312479 10 1 -0.000333798 -0.000135795 0.000309198 11 16 -0.027151680 -0.017660334 0.015940982 12 6 0.004353833 0.012661706 0.001998514 13 1 -0.003536036 0.002553333 -0.001859416 14 1 0.000192827 -0.000772678 -0.003833732 15 6 0.011233723 -0.006575875 -0.004110400 16 1 -0.009100278 0.000388729 -0.003850084 17 1 -0.011242047 0.000639270 0.006133795 18 8 0.002604466 0.002249082 -0.026910655 19 8 -0.005341492 0.003482458 0.008197670 ------------------------------------------------------------------- Cartesian Forces: Max 0.027151680 RMS 0.007682613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026384813 RMS 0.005210737 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.73D-03 DEPred=-9.25D-03 R= 4.03D-01 Trust test= 4.03D-01 RLast= 6.11D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00396 0.00912 0.01134 0.01188 Eigenvalues --- 0.01542 0.02201 0.02258 0.02284 0.02638 Eigenvalues --- 0.02747 0.03004 0.03313 0.03492 0.03671 Eigenvalues --- 0.04209 0.06039 0.06526 0.07452 0.08857 Eigenvalues --- 0.08892 0.10100 0.10893 0.10916 0.11144 Eigenvalues --- 0.11691 0.14239 0.14565 0.14775 0.16472 Eigenvalues --- 0.17305 0.18467 0.20122 0.21143 0.25281 Eigenvalues --- 0.26442 0.26771 0.27231 0.27584 0.27940 Eigenvalues --- 0.29820 0.33920 0.35296 0.38604 0.41736 Eigenvalues --- 0.46296 0.65932 0.66677 0.68915 1.29839 Eigenvalues --- 1.55079 RFO step: Lambda=-1.28709419D-02 EMin= 2.64562639D-03 Quartic linear search produced a step of -0.27355. Iteration 1 RMS(Cart)= 0.06381144 RMS(Int)= 0.00499757 Iteration 2 RMS(Cart)= 0.00478739 RMS(Int)= 0.00241907 Iteration 3 RMS(Cart)= 0.00002211 RMS(Int)= 0.00241900 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00241900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63472 -0.00729 0.00722 -0.00858 -0.00105 2.63366 R2 2.66549 -0.00622 -0.00044 -0.00883 -0.00953 2.65596 R3 2.05291 0.00013 0.00014 0.00104 0.00119 2.05409 R4 2.69519 -0.00287 0.00473 -0.03327 -0.02673 2.66846 R5 2.85211 -0.01539 -0.00791 0.02288 0.01642 2.86853 R6 2.64457 -0.01298 0.00810 -0.05989 -0.05148 2.59309 R7 2.86064 -0.02316 0.00673 -0.00632 -0.00001 2.86063 R8 2.66301 -0.00553 0.00014 -0.00721 -0.00737 2.65564 R9 2.05569 -0.00060 0.00008 0.00172 0.00180 2.05749 R10 2.63570 -0.00184 0.00254 0.00672 0.00868 2.64438 R11 2.05785 -0.00003 0.00000 -0.00043 -0.00043 2.05741 R12 2.05580 0.00035 0.00028 0.00163 0.00191 2.05771 R13 3.46324 -0.01812 0.02197 -0.10208 -0.08162 3.38162 R14 3.41430 -0.00630 0.00547 -0.10564 -0.10054 3.31377 R15 2.67772 0.02638 0.00616 0.07715 0.08331 2.76103 R16 2.72952 -0.00249 -0.00129 -0.04964 -0.05093 2.67859 R17 2.07854 -0.00156 -0.00007 -0.00494 -0.00501 2.07353 R18 2.10430 -0.00335 0.00206 -0.01385 -0.01180 2.09250 R19 2.08172 0.00048 0.01405 0.03940 0.05346 2.13517 R20 2.08711 0.00146 -0.00892 0.03366 0.02474 2.11185 A1 2.07580 -0.00030 -0.00003 -0.00376 -0.00320 2.07260 A2 2.11025 -0.00024 0.00064 -0.00634 -0.00601 2.10423 A3 2.09707 0.00054 -0.00065 0.01022 0.00927 2.10635 A4 2.10744 -0.00107 0.00041 -0.00987 -0.01032 2.09712 A5 2.19326 -0.00047 -0.00072 -0.02349 -0.02699 2.16627 A6 1.98011 0.00161 -0.00064 0.04028 0.03949 2.01960 A7 2.08975 0.00255 -0.00345 0.02927 0.02509 2.11484 A8 1.97927 0.00292 0.01180 -0.05608 -0.04670 1.93256 A9 2.21319 -0.00542 -0.01030 0.03330 0.01946 2.23265 A10 2.08023 -0.00039 0.00149 -0.00496 -0.00286 2.07737 A11 2.10926 -0.00056 -0.00029 -0.00496 -0.00555 2.10371 A12 2.09354 0.00095 -0.00117 0.00997 0.00848 2.10202 A13 2.10847 -0.00052 0.00067 -0.00749 -0.00719 2.10128 A14 2.07881 0.00039 -0.00096 0.01113 0.01025 2.08907 A15 2.09590 0.00013 0.00027 -0.00361 -0.00327 2.09264 A16 2.10394 -0.00027 0.00065 -0.00187 -0.00146 2.10248 A17 2.08189 0.00020 -0.00104 0.00820 0.00726 2.08915 A18 2.09733 0.00007 0.00040 -0.00640 -0.00589 2.09144 A19 1.61373 0.00477 0.00588 0.03420 0.03998 1.65371 A20 1.88400 0.00359 0.00724 -0.05585 -0.04995 1.83405 A21 1.95738 -0.00402 -0.00816 0.06679 0.06202 2.01940 A22 1.86693 0.00238 -0.00945 0.01913 0.01030 1.87723 A23 2.02436 -0.00724 0.00181 -0.08350 -0.08283 1.94153 A24 2.06233 0.00170 0.00354 0.02021 0.02287 2.08520 A25 1.79752 -0.00495 -0.01057 -0.02677 -0.03625 1.76127 A26 2.02737 0.00162 0.00521 -0.01985 -0.01429 2.01308 A27 1.90230 0.00035 -0.00366 0.00230 -0.00119 1.90112 A28 1.98051 0.00089 -0.00295 0.05094 0.04747 2.02797 A29 1.93715 0.00271 0.01284 0.03218 0.04416 1.98131 A30 1.82071 -0.00032 0.00012 -0.03540 -0.03650 1.78421 A31 1.80544 -0.00581 -0.02066 0.04018 0.02199 1.82743 A32 2.04546 -0.00660 -0.01504 -0.06458 -0.08614 1.95931 A33 1.94639 0.00710 0.00953 0.11172 0.11510 2.06149 A34 1.85771 0.00960 0.04024 0.08554 0.12471 1.98241 A35 1.75241 0.00094 0.03386 -0.00290 0.01369 1.76609 A36 3.75182 0.00129 -0.01113 0.15190 0.13709 3.88891 A37 2.22221 -0.00326 -0.06467 -0.07852 -0.14636 2.07586 D1 0.03939 -0.00031 0.00540 -0.03633 -0.03165 0.00774 D2 3.10190 0.00087 -0.00684 0.08023 0.06965 -3.11163 D3 -3.11473 -0.00032 0.00240 -0.02554 -0.02283 -3.13756 D4 -0.05223 0.00085 -0.00984 0.09102 0.07847 0.02625 D5 -0.01684 0.00041 -0.00526 0.03869 0.03296 0.01612 D6 3.11793 0.00035 -0.00412 0.02743 0.02358 3.14151 D7 3.13719 0.00043 -0.00231 0.02811 0.02423 -3.12176 D8 -0.01123 0.00036 -0.00116 0.01685 0.01486 0.00363 D9 -0.03064 -0.00035 -0.00058 -0.00580 -0.00512 -0.03576 D10 3.06662 0.00073 -0.02405 0.14222 0.11779 -3.09877 D11 -3.10221 -0.00132 0.01028 -0.10655 -0.09555 3.08542 D12 -0.00495 -0.00024 -0.01319 0.04147 0.02736 0.02241 D13 2.79598 -0.00218 0.01197 -0.10436 -0.09145 2.70453 D14 0.62017 -0.00057 0.02051 -0.13674 -0.11592 0.50425 D15 -1.42916 -0.00146 0.01974 -0.08014 -0.05997 -1.48914 D16 -0.41969 -0.00118 0.00057 0.00307 0.00395 -0.41575 D17 -2.59550 0.00043 0.00911 -0.02932 -0.02052 -2.61602 D18 1.63835 -0.00045 0.00834 0.02729 0.03542 1.67377 D19 -0.00123 0.00081 -0.00435 0.04489 0.03973 0.03850 D20 -3.12392 0.00019 -0.00696 0.04160 0.03492 -3.08900 D21 -3.09201 -0.00071 0.02070 -0.12232 -0.10429 3.08689 D22 0.06849 -0.00132 0.01810 -0.12561 -0.10910 -0.04062 D23 0.43442 -0.00015 0.01990 -0.05769 -0.03707 0.39735 D24 -1.60310 -0.00455 -0.00781 -0.15783 -0.15794 -1.76104 D25 -2.75526 0.00129 -0.00480 0.10248 0.09626 -2.65899 D26 1.49041 -0.00311 -0.03252 0.00233 -0.02461 1.46580 D27 0.02372 -0.00068 0.00456 -0.04265 -0.03789 -0.01417 D28 -3.11901 -0.00059 0.00106 -0.01648 -0.01487 -3.13388 D29 -3.13660 -0.00009 0.00715 -0.03955 -0.03323 3.11335 D30 0.00385 0.00000 0.00365 -0.01339 -0.01022 -0.00636 D31 -0.01486 0.00006 0.00032 0.00069 0.00163 -0.01322 D32 3.13363 0.00012 -0.00083 0.01200 0.01097 -3.13859 D33 3.12789 -0.00004 0.00386 -0.02574 -0.02144 3.10645 D34 -0.00682 0.00003 0.00271 -0.01443 -0.01210 -0.01892 D35 0.58017 0.00145 0.01388 -0.03355 -0.02049 0.55968 D36 2.78633 0.00049 0.01137 -0.04641 -0.03634 2.74998 D37 -1.45322 0.00252 0.01849 -0.03611 -0.01815 -1.47137 D38 -1.31735 -0.00333 0.02057 -0.05741 -0.03632 -1.35368 D39 0.88880 -0.00429 0.01806 -0.07027 -0.05217 0.83663 D40 2.93244 -0.00226 0.02518 -0.05997 -0.03398 2.89846 D41 2.66421 -0.00540 0.01640 -0.09123 -0.07427 2.58994 D42 -1.41282 -0.00636 0.01388 -0.10409 -0.09013 -1.50294 D43 0.63083 -0.00433 0.02100 -0.09379 -0.07194 0.55889 D44 -0.58309 -0.00201 -0.01463 0.02582 0.01134 -0.57175 D45 -2.80530 0.00125 0.05004 0.10435 0.15770 -2.64761 D46 1.58266 -0.00793 -0.02483 0.01406 -0.01093 1.57173 D47 1.32989 0.00377 -0.00664 -0.01865 -0.02596 1.30392 D48 -0.89233 0.00703 0.05803 0.05988 0.12040 -0.77193 D49 -2.78755 -0.00216 -0.01684 -0.03041 -0.04823 -2.83578 D50 -2.61034 0.00199 -0.00912 -0.04622 -0.05492 -2.66526 D51 1.45063 0.00526 0.05555 0.03230 0.09144 1.54207 D52 -0.44459 -0.00393 -0.01932 -0.05799 -0.07718 -0.52177 Item Value Threshold Converged? Maximum Force 0.026385 0.000450 NO RMS Force 0.005211 0.000300 NO Maximum Displacement 0.323014 0.001800 NO RMS Displacement 0.064886 0.001200 NO Predicted change in Energy=-9.331190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734298 -1.346697 -0.139269 2 6 0 0.471711 -0.652582 -0.061318 3 6 0 0.474072 0.755062 0.050626 4 6 0 -0.697081 1.470109 0.043234 5 6 0 -1.917963 0.778154 -0.031126 6 6 0 -1.936225 -0.618638 -0.113661 7 1 0 -0.743921 -2.430495 -0.221819 8 1 0 -0.681142 2.558115 0.081008 9 1 0 -2.853473 1.334909 -0.045003 10 1 0 -2.887385 -1.145305 -0.173708 11 16 0 2.841967 0.040629 -0.721863 12 6 0 1.838240 -1.311234 -0.115882 13 1 0 1.886741 -2.245451 -0.689361 14 1 0 2.116342 -1.646303 0.902210 15 6 0 1.890355 1.289476 0.059046 16 1 0 1.860978 2.313177 -0.418250 17 1 0 2.241908 1.540727 1.089671 18 8 0 2.565226 0.106997 -2.154956 19 8 0 4.185090 0.060014 -0.269308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393675 0.000000 3 C 2.431791 1.412090 0.000000 4 C 2.822958 2.425453 1.372204 0.000000 5 C 2.434698 2.785401 2.393542 1.405305 0.000000 6 C 1.405474 2.408745 2.779132 2.433713 1.399348 7 H 1.086980 2.159744 3.421331 3.909880 3.422012 8 H 3.911382 3.414367 2.141598 1.088778 2.170382 9 H 3.419181 3.873917 3.379041 2.162427 1.088736 10 H 2.162760 3.396900 3.867959 3.418316 2.158658 11 S 3.879918 2.556360 2.591155 3.892769 4.866004 12 C 2.572889 1.517960 2.481584 3.766834 4.299045 13 H 2.824926 2.221256 3.397984 4.584563 4.904206 14 H 3.049687 2.149577 3.031304 4.285466 4.798409 15 C 3.725257 2.408034 1.513779 2.593781 3.843548 16 H 4.495327 3.294418 2.138007 2.732654 4.097139 17 H 4.324963 3.044500 2.195934 3.120524 4.375183 18 O 4.130748 3.056646 3.107653 4.163263 5.006005 19 O 5.118215 3.786850 3.789077 5.091330 6.149773 6 7 8 9 10 6 C 0.000000 7 H 2.171662 0.000000 8 H 3.421241 4.998187 0.000000 9 H 2.159259 4.319692 2.496224 0.000000 10 H 1.088893 2.499693 4.318299 2.483782 0.000000 11 S 4.861653 4.383502 4.403934 5.879740 5.876427 12 C 3.837484 2.816296 4.621462 5.386953 4.728891 13 H 4.194404 2.678287 5.501067 5.975266 4.926307 14 H 4.302487 3.171672 5.116388 5.872299 5.142556 15 C 4.279421 4.566889 2.867494 4.745186 5.367414 16 H 4.806981 5.415395 2.602235 4.829323 5.879442 17 H 4.854653 5.138655 3.255256 5.224246 5.926258 18 O 4.995648 4.596340 4.641812 5.943229 5.935029 19 O 6.160787 5.522684 5.481189 7.156607 7.175084 11 12 13 14 15 11 S 0.000000 12 C 1.789474 0.000000 13 H 2.477837 1.097266 0.000000 14 H 2.451507 1.107305 1.716040 0.000000 15 C 1.753569 2.607108 3.613286 3.062809 0.000000 16 H 2.493791 3.637073 4.566755 4.181664 1.129884 17 H 2.427349 3.122497 4.198362 3.195007 1.117543 18 O 1.461077 2.587994 2.853476 3.552721 2.599137 19 O 1.417448 2.722419 3.282380 2.926379 2.623967 16 17 18 19 16 H 0.000000 17 H 1.736552 0.000000 18 O 2.894709 3.561982 0.000000 19 O 3.240435 2.795584 2.486329 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 1.839886 1.406048 0.065391 2 6 0 0.661664 0.688610 0.263897 3 6 0 0.683013 -0.723313 0.268055 4 6 0 1.844430 -1.416768 0.037453 5 6 0 3.037899 -0.701509 -0.159822 6 6 0 3.036613 0.697670 -0.138083 7 1 0 1.831700 2.492997 0.064654 8 1 0 1.839885 -2.504693 -0.005393 9 1 0 3.964398 -1.240465 -0.350799 10 1 0 3.966174 1.242685 -0.294803 11 16 0 -1.775705 0.007988 -0.097990 12 6 0 -0.701755 1.327262 0.457318 13 1 0 -0.837960 2.300538 -0.030712 14 1 0 -0.830809 1.581331 1.527327 15 6 0 -0.714192 -1.279762 0.440428 16 1 0 -0.749047 -2.264623 -0.112267 17 1 0 -0.911003 -1.612440 1.488995 18 8 0 -1.709689 0.052609 -1.556892 19 8 0 -3.038738 -0.066680 0.541019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5342941 0.7042974 0.6272571 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 342.9464530948 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.019391 0.003657 -0.001668 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886599612344E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9974 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 0.001088343 0.002529108 0.001311686 2 6 0.003332502 -0.023286382 -0.001085601 3 6 0.033142079 -0.007892164 -0.000612605 4 6 -0.012510368 0.010307658 0.001475040 5 6 -0.000720786 -0.004627566 -0.000841990 6 6 0.000799655 0.003642083 -0.000011503 7 1 -0.000565479 -0.000116517 -0.000332365 8 1 -0.001257924 0.000432025 0.000692061 9 1 0.000156305 0.000113214 0.000597195 10 1 0.000213434 -0.000166373 0.000028751 11 16 -0.034810588 -0.002507439 -0.033519408 12 6 -0.006595297 0.009020268 0.012290902 13 1 -0.002243918 0.001863091 -0.005381970 14 1 0.001711336 -0.000334688 0.000380755 15 6 -0.018923649 0.028243046 0.009885599 16 1 0.007386335 -0.010427553 -0.000525973 17 1 -0.002471505 -0.002633794 -0.003969143 18 8 0.010583795 0.000075450 0.007163243 19 8 0.021685729 -0.004233470 0.012455328 ------------------------------------------------------------------- Cartesian Forces: Max 0.034810588 RMS 0.011034453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024467379 RMS 0.004560927 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.73D-03 DEPred=-9.33D-03 R= 1.85D-01 Trust test= 1.85D-01 RLast= 5.97D-01 DXMaxT set to 3.57D-01 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00394 0.00950 0.01139 0.01451 Eigenvalues --- 0.01840 0.02188 0.02262 0.02290 0.02652 Eigenvalues --- 0.02754 0.03003 0.03294 0.03438 0.04178 Eigenvalues --- 0.05531 0.06062 0.06629 0.07596 0.08640 Eigenvalues --- 0.09187 0.09451 0.10907 0.10918 0.11148 Eigenvalues --- 0.11905 0.14254 0.14581 0.16267 0.17313 Eigenvalues --- 0.17460 0.18955 0.20931 0.21747 0.24943 Eigenvalues --- 0.26406 0.26773 0.27207 0.27587 0.27939 Eigenvalues --- 0.29753 0.33697 0.36523 0.39060 0.41936 Eigenvalues --- 0.45425 0.63897 0.66529 0.68786 1.21476 Eigenvalues --- 1.54145 RFO step: Lambda=-4.64890688D-03 EMin= 2.66091855D-03 Quartic linear search produced a step of -0.42881. Iteration 1 RMS(Cart)= 0.04030436 RMS(Int)= 0.00163254 Iteration 2 RMS(Cart)= 0.00121551 RMS(Int)= 0.00115414 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00115414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 -0.00225 0.00045 0.00746 0.00775 2.64142 R2 2.65596 0.00006 0.00408 -0.00271 0.00142 2.65738 R3 2.05409 0.00015 -0.00051 0.00270 0.00219 2.05628 R4 2.66846 0.01006 0.01146 0.02380 0.03463 2.70310 R5 2.86853 -0.01383 -0.00704 -0.00860 -0.01647 2.85205 R6 2.59309 0.01634 0.02208 0.02620 0.04823 2.64132 R7 2.86063 -0.00922 0.00001 -0.01892 -0.01840 2.84223 R8 2.65564 0.00067 0.00316 -0.00422 -0.00090 2.65474 R9 2.05749 0.00044 -0.00077 -0.00018 -0.00095 2.05654 R10 2.64438 -0.00288 -0.00372 0.00855 0.00502 2.64940 R11 2.05741 -0.00008 0.00019 0.00089 0.00107 2.05849 R12 2.05771 -0.00011 -0.00082 0.00112 0.00030 2.05801 R13 3.38162 -0.00041 0.03500 -0.01198 0.02341 3.40502 R14 3.31377 0.00861 0.04311 0.05283 0.09619 3.40995 R15 2.76103 -0.00903 -0.03572 0.00849 -0.02724 2.73380 R16 2.67859 0.02447 0.02184 0.03809 0.05992 2.73851 R17 2.07353 0.00113 0.00215 0.00493 0.00708 2.08061 R18 2.09250 0.00088 0.00506 -0.00042 0.00464 2.09714 R19 2.13517 -0.00942 -0.02292 0.02519 0.00226 2.13743 R20 2.11185 -0.00503 -0.01061 -0.00989 -0.02050 2.09135 A1 2.07260 0.00148 0.00137 0.00094 0.00196 2.07456 A2 2.10423 -0.00016 0.00258 0.00109 0.00383 2.10807 A3 2.10635 -0.00133 -0.00398 -0.00204 -0.00586 2.10048 A4 2.09712 0.00024 0.00442 0.00017 0.00517 2.10230 A5 2.16627 0.00455 0.01157 -0.00464 0.00830 2.17457 A6 2.01960 -0.00478 -0.01693 0.00376 -0.01343 2.00616 A7 2.11484 -0.00444 -0.01076 -0.00850 -0.01915 2.09568 A8 1.93256 0.00712 0.02003 0.02091 0.04202 1.97458 A9 2.23265 -0.00255 -0.00834 -0.01268 -0.02017 2.21248 A10 2.07737 -0.00176 0.00123 -0.00045 0.00065 2.07802 A11 2.10371 0.00216 0.00238 -0.00446 -0.00204 2.10167 A12 2.10202 -0.00039 -0.00364 0.00505 0.00146 2.10349 A13 2.10128 0.00163 0.00308 0.00382 0.00704 2.10832 A14 2.08907 -0.00104 -0.00440 -0.00227 -0.00671 2.08235 A15 2.09264 -0.00058 0.00140 -0.00152 -0.00017 2.09246 A16 2.10248 0.00288 0.00063 0.00382 0.00446 2.10694 A17 2.08915 -0.00169 -0.00311 -0.00279 -0.00591 2.08324 A18 2.09144 -0.00118 0.00252 -0.00101 0.00151 2.09295 A19 1.65371 0.00057 -0.01714 0.02105 0.00377 1.65749 A20 1.83405 0.00484 0.02142 0.01528 0.03702 1.87107 A21 2.01940 -0.00598 -0.02659 0.00147 -0.02646 1.99294 A22 1.87723 0.00348 -0.00442 0.02001 0.01480 1.89203 A23 1.94153 0.00005 0.03552 -0.03707 -0.00100 1.94053 A24 2.08520 -0.00188 -0.00981 -0.01127 -0.02047 2.06473 A25 1.76127 0.00311 0.01554 0.00157 0.01658 1.77786 A26 2.01308 -0.00199 0.00613 0.00032 0.00653 2.01962 A27 1.90112 -0.00017 0.00051 0.04554 0.04618 1.94730 A28 2.02797 -0.00270 -0.02035 -0.02600 -0.04668 1.98129 A29 1.98131 -0.00064 -0.01894 -0.03228 -0.05125 1.93006 A30 1.78421 0.00222 0.01565 0.01372 0.02762 1.81184 A31 1.82743 -0.00647 -0.00943 -0.02616 -0.03676 1.79067 A32 1.95931 -0.00180 0.03694 -0.02582 0.01309 1.97241 A33 2.06149 -0.00512 -0.04936 -0.01581 -0.06217 1.99932 A34 1.98241 0.00212 -0.05348 0.04222 -0.01054 1.97188 A35 1.76609 0.00141 -0.00587 0.02885 0.03181 1.79790 A36 3.88891 -0.01159 -0.05879 -0.04197 -0.09893 3.78999 A37 2.07586 0.00570 0.06276 -0.03785 0.02638 2.10224 D1 0.00774 -0.00018 0.01357 -0.00044 0.01333 0.02107 D2 -3.11163 -0.00033 -0.02987 0.03977 0.01123 -3.10040 D3 -3.13756 -0.00022 0.00979 -0.00639 0.00323 -3.13433 D4 0.02625 -0.00037 -0.03365 0.03382 0.00113 0.02738 D5 0.01612 -0.00025 -0.01413 0.00046 -0.01347 0.00265 D6 3.14151 0.00014 -0.01011 0.00224 -0.00795 3.13356 D7 -3.12176 -0.00021 -0.01039 0.00640 -0.00344 -3.12520 D8 0.00363 0.00017 -0.00637 0.00819 0.00208 0.00571 D9 -0.03576 0.00085 0.00220 -0.00401 -0.00231 -0.03807 D10 -3.09877 -0.00056 -0.05051 -0.00013 -0.05110 3.13331 D11 3.08542 0.00110 0.04097 -0.04105 -0.00016 3.08526 D12 0.02241 -0.00031 -0.01173 -0.03718 -0.04895 -0.02655 D13 2.70453 -0.00080 0.03922 0.00338 0.04191 2.74644 D14 0.50425 0.00147 0.04971 0.03457 0.08450 0.58875 D15 -1.48914 -0.00003 0.02572 -0.01349 0.01176 -1.47738 D16 -0.41575 -0.00100 -0.00169 0.04201 0.03971 -0.37603 D17 -2.61602 0.00127 0.00880 0.07320 0.08230 -2.53372 D18 1.67377 -0.00022 -0.01519 0.02514 0.00957 1.68334 D19 0.03850 -0.00088 -0.01704 0.00852 -0.00809 0.03041 D20 -3.08900 -0.00127 -0.01497 -0.00357 -0.01846 -3.10747 D21 3.08689 0.00123 0.04472 0.00559 0.05092 3.13781 D22 -0.04062 0.00085 0.04679 -0.00650 0.04055 -0.00007 D23 0.39735 -0.00055 0.01589 0.00209 0.01821 0.41556 D24 -1.76104 0.00221 0.06773 -0.01722 0.04775 -1.71329 D25 -2.65899 -0.00202 -0.04128 0.00589 -0.03486 -2.69385 D26 1.46580 0.00073 0.01055 -0.01342 -0.00532 1.46048 D27 -0.01417 0.00023 0.01625 -0.00878 0.00732 -0.00685 D28 -3.13388 -0.00021 0.00638 -0.01007 -0.00391 -3.13780 D29 3.11335 0.00064 0.01425 0.00322 0.01767 3.13103 D30 -0.00636 0.00020 0.00438 0.00192 0.00644 0.00008 D31 -0.01322 0.00027 -0.00070 0.00416 0.00324 -0.00999 D32 -3.13859 -0.00011 -0.00470 0.00239 -0.00225 -3.14084 D33 3.10645 0.00071 0.00919 0.00545 0.01445 3.12090 D34 -0.01892 0.00033 0.00519 0.00368 0.00897 -0.00995 D35 0.55968 0.00207 0.00879 -0.03029 -0.02157 0.53811 D36 2.74998 0.00029 0.01559 -0.04399 -0.02850 2.72148 D37 -1.47137 0.00073 0.00778 -0.07070 -0.06221 -1.53358 D38 -1.35368 -0.00267 0.01557 -0.06080 -0.04587 -1.39954 D39 0.83663 -0.00445 0.02237 -0.07450 -0.05280 0.78383 D40 2.89846 -0.00400 0.01457 -0.10121 -0.08651 2.81195 D41 2.58994 0.00048 0.03185 -0.06056 -0.02914 2.56080 D42 -1.50294 -0.00130 0.03865 -0.07427 -0.03607 -1.53901 D43 0.55889 -0.00086 0.03085 -0.10097 -0.06978 0.48911 D44 -0.57175 0.00138 -0.00486 0.01859 0.01336 -0.55839 D45 -2.64761 -0.00432 -0.06762 0.05645 -0.01302 -2.66063 D46 1.57173 -0.00404 0.00469 -0.00643 -0.00091 1.57082 D47 1.30392 0.00740 0.01113 0.04614 0.05734 1.36126 D48 -0.77193 0.00170 -0.05163 0.08399 0.03095 -0.74098 D49 -2.83578 0.00197 0.02068 0.02111 0.04307 -2.79271 D50 -2.66526 0.00778 0.02355 0.01835 0.04139 -2.62387 D51 1.54207 0.00208 -0.03921 0.05620 0.01500 1.55708 D52 -0.52177 0.00236 0.03310 -0.00668 0.02712 -0.49466 Item Value Threshold Converged? Maximum Force 0.024467 0.000450 NO RMS Force 0.004561 0.000300 NO Maximum Displacement 0.196509 0.001800 NO RMS Displacement 0.040132 0.001200 NO Predicted change in Energy=-4.957553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753675 -1.358737 -0.113197 2 6 0 0.461124 -0.668691 -0.069849 3 6 0 0.481252 0.758605 0.022417 4 6 0 -0.717511 1.477362 0.024009 5 6 0 -1.933677 0.776147 -0.028658 6 6 0 -1.952693 -0.624364 -0.090465 7 1 0 -0.775270 -2.444813 -0.176591 8 1 0 -0.707804 2.564930 0.061997 9 1 0 -2.870255 1.332384 -0.031225 10 1 0 -2.903736 -1.153384 -0.131517 11 16 0 2.853771 0.035501 -0.719475 12 6 0 1.820230 -1.321323 -0.138509 13 1 0 1.885802 -2.223520 -0.766179 14 1 0 2.157116 -1.668421 0.860288 15 6 0 1.872479 1.328194 0.069273 16 1 0 1.917539 2.333525 -0.447085 17 1 0 2.210379 1.560645 1.097166 18 8 0 2.669215 0.131327 -2.151114 19 8 0 4.206860 0.015300 -0.201015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397777 0.000000 3 C 2.454907 1.430417 0.000000 4 C 2.839646 2.450211 1.397729 0.000000 5 C 2.440754 2.797200 2.415533 1.404827 0.000000 6 C 1.406224 2.414312 2.801684 2.440498 1.402003 7 H 1.088139 2.166719 3.446786 3.927726 3.426131 8 H 3.927844 3.440942 2.162922 1.088274 2.170421 9 H 3.424728 3.886372 3.400691 2.158328 1.089305 10 H 2.159923 3.400149 3.890699 3.424120 2.162101 11 S 3.914734 2.577336 2.588847 3.922472 4.893409 12 C 2.574302 1.509242 2.478883 3.781426 4.301543 13 H 2.853257 2.220828 3.389353 4.593274 4.912266 14 H 3.084847 2.177384 3.066105 4.342671 4.847754 15 C 3.761592 2.449250 1.504041 2.594676 3.847229 16 H 4.569427 3.358087 2.182596 2.810414 4.175209 17 H 4.332827 3.064598 2.188204 3.119477 4.365331 18 O 4.253184 3.138050 3.147205 4.244158 5.109523 19 O 5.148068 3.809933 3.805599 5.141760 6.189895 6 7 8 9 10 6 C 0.000000 7 H 2.169741 0.000000 8 H 3.427038 5.015874 0.000000 9 H 2.162012 4.321726 2.490794 0.000000 10 H 1.089050 2.490018 4.322664 2.488016 0.000000 11 S 4.892154 4.429065 4.437739 5.909321 5.908302 12 C 3.837058 2.828480 4.640487 5.390207 4.726956 13 H 4.212830 2.734573 5.508350 5.983702 4.948501 14 H 4.345631 3.205743 5.173614 5.922338 5.182775 15 C 4.297667 4.615908 2.861368 4.743800 5.386165 16 H 4.884156 5.491529 2.684238 4.908991 5.958423 17 H 4.849319 5.155604 3.255142 5.209435 5.918597 18 O 5.116579 4.732833 4.714291 6.051627 6.065232 19 O 6.193665 5.556471 5.542898 7.200632 7.206333 11 12 13 14 15 11 S 0.000000 12 C 1.801860 0.000000 13 H 2.458114 1.101013 0.000000 14 H 2.425764 1.109759 1.739869 0.000000 15 C 1.804470 2.658165 3.648676 3.112302 0.000000 16 H 2.496325 3.669141 4.568313 4.216893 1.131082 17 H 2.457682 3.159881 4.230522 3.238181 1.106695 18 O 1.446664 2.623270 2.842021 3.545403 2.645260 19 O 1.449158 2.736141 3.273994 2.857049 2.691855 16 17 18 19 16 H 0.000000 17 H 1.751516 0.000000 18 O 2.884165 3.578381 0.000000 19 O 3.267371 2.838892 2.486103 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 1.866570 1.417003 0.065383 2 6 0 0.675029 0.707427 0.240060 3 6 0 0.677114 -0.722980 0.244931 4 6 0 1.867827 -1.422409 0.028951 5 6 0 3.059304 -0.701097 -0.154429 6 6 0 3.060689 0.700705 -0.130732 7 1 0 1.872182 2.505126 0.067501 8 1 0 1.870310 -2.510293 -0.000063 9 1 0 3.989009 -1.242012 -0.326603 10 1 0 3.992561 1.245471 -0.275211 11 16 0 -1.782121 0.008260 -0.100881 12 6 0 -0.683640 1.342538 0.408768 13 1 0 -0.844803 2.280216 -0.145324 14 1 0 -0.874567 1.623035 1.465382 15 6 0 -0.689217 -1.315201 0.456009 16 1 0 -0.802418 -2.287766 -0.110250 17 1 0 -0.873426 -1.614899 1.505305 18 8 0 -1.806065 0.002624 -1.547335 19 8 0 -3.046056 -0.023495 0.607298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5015709 0.6922077 0.6156145 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 341.2779467458 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007243 -0.003269 0.000119 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932260703071E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9973 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 0.003227064 0.007250903 -0.000373792 2 6 0.002750977 -0.003833219 0.001011284 3 6 0.004874935 -0.006859853 0.001742974 4 6 0.006058576 -0.005430123 0.001074590 5 6 0.002331456 -0.004905192 -0.000616821 6 6 0.003320504 0.004349058 0.000399617 7 1 0.000295839 0.000687778 0.000054822 8 1 -0.000201429 -0.000599374 0.000325625 9 1 0.000063637 -0.000384913 0.000228512 10 1 0.000071559 0.000340455 0.000154438 11 16 -0.011424124 0.006967906 -0.003490984 12 6 0.003205702 0.012883908 0.005450974 13 1 -0.004098659 0.001389050 -0.002018739 14 1 -0.002675161 -0.001261303 -0.000543898 15 6 -0.004204701 0.005817788 -0.009603185 16 1 0.001474055 -0.012164962 0.003346545 17 1 -0.001552491 -0.001430196 -0.001256787 18 8 0.004723986 0.000236921 0.000708049 19 8 -0.008241725 -0.003054633 0.003406777 ------------------------------------------------------------------- Cartesian Forces: Max 0.012883908 RMS 0.004474049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013285980 RMS 0.003376553 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -4.57D-03 DEPred=-4.96D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 6.0000D-01 1.0199D+00 Trust test= 9.21D-01 RLast= 3.40D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 0 -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00376 0.00948 0.01140 0.01396 Eigenvalues --- 0.01818 0.02260 0.02282 0.02366 0.02685 Eigenvalues --- 0.02778 0.03000 0.03379 0.03518 0.04374 Eigenvalues --- 0.05491 0.05971 0.06579 0.06986 0.08526 Eigenvalues --- 0.09087 0.10019 0.10909 0.10923 0.11156 Eigenvalues --- 0.11833 0.14264 0.14579 0.15947 0.16930 Eigenvalues --- 0.18140 0.18909 0.20765 0.21183 0.25816 Eigenvalues --- 0.26496 0.26816 0.27287 0.27607 0.27942 Eigenvalues --- 0.29595 0.34935 0.38169 0.39031 0.42636 Eigenvalues --- 0.45643 0.62387 0.66486 0.70184 1.16407 Eigenvalues --- 1.52555 RFO step: Lambda=-3.39542403D-03 EMin= 2.96002476D-03 Quartic linear search produced a step of -0.02094. Iteration 1 RMS(Cart)= 0.04024758 RMS(Int)= 0.00090638 Iteration 2 RMS(Cart)= 0.00105527 RMS(Int)= 0.00027914 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00027914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 -0.00835 -0.00016 0.00067 0.00045 2.64187 R2 2.65738 -0.00440 -0.00003 0.00059 0.00059 2.65797 R3 2.05628 -0.00070 -0.00005 0.00179 0.00175 2.05803 R4 2.70310 -0.00890 -0.00073 -0.00282 -0.00379 2.69931 R5 2.85205 -0.01329 0.00034 -0.00655 -0.00626 2.84580 R6 2.64132 -0.00899 -0.00101 0.01346 0.01243 2.65375 R7 2.84223 -0.01046 0.00039 -0.01411 -0.01381 2.82842 R8 2.65474 -0.00336 0.00002 0.00037 0.00045 2.65519 R9 2.05654 -0.00059 0.00002 0.00067 0.00069 2.05723 R10 2.64940 -0.00774 -0.00011 -0.00747 -0.00750 2.64190 R11 2.05849 -0.00025 -0.00002 0.00054 0.00052 2.05901 R12 2.05801 -0.00023 -0.00001 0.00111 0.00111 2.05911 R13 3.40502 -0.00764 -0.00049 0.02650 0.02623 3.43125 R14 3.40995 -0.01191 -0.00201 -0.01862 -0.02061 3.38934 R15 2.73380 -0.00129 0.00057 -0.00626 -0.00569 2.72810 R16 2.73851 -0.00643 -0.00125 -0.00593 -0.00719 2.73132 R17 2.08061 -0.00023 -0.00015 0.00655 0.00640 2.08702 R18 2.09714 -0.00091 -0.00010 0.00748 0.00739 2.10453 R19 2.13743 -0.01228 -0.00005 0.00368 0.00363 2.14106 R20 2.09135 -0.00194 0.00043 -0.00633 -0.00590 2.08545 A1 2.07456 0.00062 -0.00004 0.00484 0.00457 2.07912 A2 2.10807 -0.00060 -0.00008 0.00093 0.00095 2.10902 A3 2.10048 -0.00001 0.00012 -0.00568 -0.00545 2.09503 A4 2.10230 0.00027 -0.00011 -0.00109 -0.00140 2.10090 A5 2.17457 0.00140 -0.00017 0.00519 0.00530 2.17987 A6 2.00616 -0.00168 0.00028 -0.00454 -0.00464 2.00152 A7 2.09568 0.00056 0.00040 -0.00400 -0.00380 2.09188 A8 1.97458 0.00264 -0.00088 0.00941 0.00806 1.98265 A9 2.21248 -0.00319 0.00042 -0.00622 -0.00549 2.20698 A10 2.07802 0.00034 -0.00001 0.00244 0.00225 2.08027 A11 2.10167 0.00002 0.00004 0.00218 0.00230 2.10397 A12 2.10349 -0.00036 -0.00003 -0.00459 -0.00455 2.09894 A13 2.10832 -0.00088 -0.00015 -0.00064 -0.00084 2.10748 A14 2.08235 0.00073 0.00014 -0.00307 -0.00290 2.07945 A15 2.09246 0.00014 0.00000 0.00373 0.00376 2.09622 A16 2.10694 -0.00090 -0.00009 -0.00023 -0.00041 2.10652 A17 2.08324 0.00073 0.00012 -0.00354 -0.00338 2.07987 A18 2.09295 0.00017 -0.00003 0.00381 0.00382 2.09677 A19 1.65749 -0.00073 -0.00008 -0.00260 -0.00314 1.65434 A20 1.87107 0.00306 -0.00077 0.04048 0.03956 1.91063 A21 1.99294 -0.00434 0.00055 -0.03993 -0.03957 1.95337 A22 1.89203 0.00197 -0.00031 0.02459 0.02391 1.91595 A23 1.94053 -0.00030 0.00002 -0.01510 -0.01555 1.92498 A24 2.06473 0.00036 0.00043 -0.00406 -0.00318 2.06155 A25 1.77786 0.00077 -0.00035 0.00099 0.00060 1.77846 A26 2.01962 -0.00197 -0.00014 -0.03740 -0.03777 1.98185 A27 1.94730 -0.00190 -0.00097 -0.03563 -0.03717 1.91013 A28 1.98129 0.00032 0.00098 0.00151 0.00184 1.98314 A29 1.93006 0.00225 0.00107 0.07066 0.07180 2.00186 A30 1.81184 0.00062 -0.00058 0.00422 0.00176 1.81360 A31 1.79067 -0.00121 0.00077 0.01685 0.01744 1.80811 A32 1.97241 -0.00254 -0.00027 -0.01272 -0.01289 1.95952 A33 1.99932 -0.00254 0.00130 -0.00791 -0.00655 1.99277 A34 1.97188 0.00096 0.00022 -0.00396 -0.00380 1.96807 A35 1.79790 0.00119 -0.00067 -0.01047 -0.01123 1.78667 A36 3.78999 -0.00374 0.00207 0.00894 0.01090 3.80088 A37 2.10224 0.00289 -0.00055 0.02901 0.02845 2.13069 D1 0.02107 -0.00057 -0.00028 -0.03985 -0.04012 -0.01905 D2 -3.10040 -0.00080 -0.00024 -0.01219 -0.01231 -3.11271 D3 -3.13433 -0.00012 -0.00007 -0.03242 -0.03252 3.11634 D4 0.02738 -0.00035 -0.00002 -0.00477 -0.00471 0.02268 D5 0.00265 0.00006 0.00028 0.00779 0.00804 0.01069 D6 3.13356 0.00032 0.00017 0.01157 0.01170 -3.13793 D7 -3.12520 -0.00038 0.00007 0.00034 0.00045 -3.12475 D8 0.00571 -0.00012 -0.00004 0.00412 0.00410 0.00981 D9 -0.03807 0.00085 0.00005 0.04841 0.04825 0.01018 D10 3.13331 0.00046 0.00107 0.07572 0.07666 -3.07322 D11 3.08526 0.00109 0.00000 0.02341 0.02326 3.10852 D12 -0.02655 0.00070 0.00102 0.05072 0.05167 0.02512 D13 2.74644 -0.00046 -0.00088 -0.04503 -0.04585 2.70059 D14 0.58875 -0.00028 -0.00177 -0.02622 -0.02774 0.56101 D15 -1.47738 0.00175 -0.00025 0.02187 0.02089 -1.45649 D16 -0.37603 -0.00069 -0.00083 -0.01877 -0.01947 -0.39550 D17 -2.53372 -0.00052 -0.00172 0.00005 -0.00136 -2.53508 D18 1.68334 0.00151 -0.00020 0.04814 0.04726 1.73061 D19 0.03041 -0.00061 0.00017 -0.02334 -0.02315 0.00726 D20 -3.10747 -0.00058 0.00039 -0.03135 -0.03100 -3.13847 D21 3.13781 -0.00004 -0.00107 -0.05439 -0.05527 3.08254 D22 -0.00007 -0.00001 -0.00085 -0.06240 -0.06312 -0.06319 D23 0.41556 -0.00002 -0.00038 -0.04867 -0.04938 0.36618 D24 -1.71329 0.00094 -0.00100 -0.04796 -0.04901 -1.76230 D25 -2.69385 -0.00053 0.00073 -0.01925 -0.01881 -2.71266 D26 1.46048 0.00043 0.00011 -0.01853 -0.01843 1.44205 D27 -0.00685 0.00012 -0.00015 -0.00876 -0.00888 -0.01573 D28 -3.13780 -0.00001 0.00008 -0.01009 -0.01001 3.13538 D29 3.13103 0.00008 -0.00037 -0.00073 -0.00104 3.12998 D30 0.00008 -0.00005 -0.00013 -0.00206 -0.00217 -0.00209 D31 -0.00999 0.00018 -0.00007 0.01691 0.01681 0.00683 D32 -3.14084 -0.00009 0.00005 0.01315 0.01317 -3.12767 D33 3.12090 0.00032 -0.00030 0.01820 0.01791 3.13881 D34 -0.00995 0.00005 -0.00019 0.01444 0.01427 0.00432 D35 0.53811 0.00084 0.00045 -0.01181 -0.01133 0.52678 D36 2.72148 -0.00088 0.00060 -0.05618 -0.05599 2.66549 D37 -1.53358 0.00162 0.00130 -0.00256 -0.00122 -1.53480 D38 -1.39954 -0.00165 0.00096 -0.04571 -0.04480 -1.44435 D39 0.78383 -0.00337 0.00111 -0.09008 -0.08947 0.69436 D40 2.81195 -0.00087 0.00181 -0.03646 -0.03469 2.77726 D41 2.56080 -0.00126 0.00061 -0.04300 -0.04202 2.51878 D42 -1.53901 -0.00298 0.00076 -0.08737 -0.08669 -1.62570 D43 0.48911 -0.00048 0.00146 -0.03375 -0.03191 0.45719 D44 -0.55839 0.00067 -0.00028 0.03605 0.03578 -0.52261 D45 -2.66063 -0.00222 0.00027 0.00704 0.00733 -2.65330 D46 1.57082 -0.00267 0.00002 0.02937 0.02933 1.60015 D47 1.36126 0.00410 -0.00120 0.08382 0.08276 1.44402 D48 -0.74098 0.00121 -0.00065 0.05481 0.05431 -0.68667 D49 -2.79271 0.00076 -0.00090 0.07715 0.07630 -2.71641 D50 -2.62387 0.00596 -0.00087 0.08652 0.08556 -2.53831 D51 1.55708 0.00307 -0.00031 0.05751 0.05711 1.61419 D52 -0.49466 0.00262 -0.00057 0.07984 0.07910 -0.41555 Item Value Threshold Converged? Maximum Force 0.013286 0.000450 NO RMS Force 0.003377 0.000300 NO Maximum Displacement 0.163577 0.001800 NO RMS Displacement 0.040099 0.001200 NO Predicted change in Energy=-1.887635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749327 -1.355719 -0.136094 2 6 0 0.466956 -0.671089 -0.056165 3 6 0 0.488769 0.754147 0.036522 4 6 0 -0.718115 1.471752 0.059858 5 6 0 -1.933908 0.769986 0.000059 6 6 0 -1.950220 -0.624321 -0.100659 7 1 0 -0.774250 -2.440392 -0.230544 8 1 0 -0.714594 2.558290 0.127332 9 1 0 -2.869937 1.327173 0.024122 10 1 0 -2.898676 -1.157503 -0.159436 11 16 0 2.860772 0.042356 -0.729139 12 6 0 1.825444 -1.318072 -0.117379 13 1 0 1.856693 -2.219292 -0.754974 14 1 0 2.102237 -1.695338 0.893220 15 6 0 1.868291 1.334558 0.020566 16 1 0 1.905617 2.325382 -0.527677 17 1 0 2.217943 1.609860 1.030430 18 8 0 2.755776 0.117961 -2.166980 19 8 0 4.181675 0.020927 -0.142790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398017 0.000000 3 C 2.452389 1.428413 0.000000 4 C 2.834424 2.451452 1.404304 0.000000 5 C 2.437291 2.800715 2.423003 1.405064 0.000000 6 C 1.406535 2.418037 2.804934 2.436672 1.398035 7 H 1.089063 2.168279 3.445522 3.923309 3.421185 8 H 3.923017 3.443634 2.170543 1.088637 2.168169 9 H 3.423531 3.890289 3.407259 2.156969 1.089581 10 H 2.158596 3.402167 3.894559 3.422852 2.161349 11 S 3.916520 2.586939 2.592158 3.933716 4.904094 12 C 2.575115 1.505930 2.470724 3.779447 4.301919 13 H 2.814269 2.194684 3.367346 4.573553 4.886155 14 H 3.050614 2.150480 3.055682 4.321960 4.813110 15 C 3.756868 2.447907 1.496734 2.590340 3.843941 16 H 4.555499 3.357217 2.189648 2.820967 4.176089 17 H 4.354323 3.073983 2.170286 3.095403 4.359463 18 O 4.310682 3.211984 3.224822 4.342750 5.207143 19 O 5.119569 3.779621 3.769261 5.114089 6.162942 6 7 8 9 10 6 C 0.000000 7 H 2.167461 0.000000 8 H 3.421661 5.011831 0.000000 9 H 2.160968 4.318716 2.484311 0.000000 10 H 1.089637 2.482750 4.319672 2.491613 0.000000 11 S 4.897457 4.430126 4.454964 5.921079 5.910623 12 C 3.838907 2.833869 4.640889 5.391098 4.727036 13 H 4.179072 2.691797 5.496841 5.960321 4.908727 14 H 4.307816 3.176811 5.158922 5.883317 5.138724 15 C 4.293358 4.614794 2.860107 4.738234 5.382077 16 H 4.873456 5.475634 2.710865 4.909869 5.945362 17 H 4.862562 5.191128 3.211679 5.194140 5.937497 18 O 5.192982 4.770329 4.823125 6.157253 6.134319 19 O 6.165895 5.534165 5.521289 7.173519 7.177768 11 12 13 14 15 11 S 0.000000 12 C 1.815741 0.000000 13 H 2.474650 1.104401 0.000000 14 H 2.495397 1.113668 1.746816 0.000000 15 C 1.793562 2.656560 3.637506 3.161729 0.000000 16 H 2.482965 3.667359 4.550617 4.268934 1.133003 17 H 2.442617 3.169275 4.240350 3.310067 1.103572 18 O 1.443651 2.669938 2.874867 3.616627 2.655767 19 O 1.445354 2.710238 3.286167 2.888416 2.665345 16 17 18 19 16 H 0.000000 17 H 1.742761 0.000000 18 O 2.877983 3.569097 0.000000 19 O 3.261762 2.785210 2.477892 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 1.867676 1.413073 0.041159 2 6 0 0.679793 0.706805 0.252276 3 6 0 0.678339 -0.721601 0.248170 4 6 0 1.878511 -1.421330 0.043146 5 6 0 3.068821 -0.699340 -0.146851 6 6 0 3.063781 0.698676 -0.152000 7 1 0 1.873464 2.501905 0.019464 8 1 0 1.889893 -2.509876 0.034935 9 1 0 4.000532 -1.243067 -0.300024 10 1 0 3.990622 1.248492 -0.313173 11 16 0 -1.784182 0.005599 -0.107433 12 6 0 -0.675610 1.336427 0.437436 13 1 0 -0.805161 2.278288 -0.124537 14 1 0 -0.801034 1.640123 1.501529 15 6 0 -0.685670 -1.319791 0.396029 16 1 0 -0.799525 -2.271559 -0.208016 17 1 0 -0.880343 -1.668108 1.424936 18 8 0 -1.893404 0.029312 -1.546751 19 8 0 -3.003519 -0.032224 0.667703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4918548 0.6888522 0.6137811 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 341.0571895334 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003805 -0.003653 0.000166 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948995069413E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9972 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 0.002520388 0.006013803 0.001599484 2 6 0.000956930 -0.000448078 -0.001828806 3 6 -0.005061128 -0.003103453 -0.001565158 4 6 0.009502855 -0.007568129 0.001455889 5 6 0.003418569 -0.000915057 0.000018118 6 6 0.003710849 0.000348944 0.000286360 7 1 0.000603086 0.000996446 0.000353626 8 1 0.000436493 -0.001025651 -0.000327465 9 1 -0.000032298 -0.000505589 -0.000088547 10 1 0.000086406 0.000576135 0.000044680 11 16 -0.010430727 -0.003955234 0.007496855 12 6 -0.002488586 0.010576369 -0.001490916 13 1 -0.000544426 0.002209449 -0.000666336 14 1 0.002750902 0.002609631 -0.004440500 15 6 -0.003234827 0.009862141 -0.009026775 16 1 -0.000112500 -0.012301549 0.003761993 17 1 0.000285038 -0.000775309 0.001450972 18 8 0.000699424 -0.000829094 0.000153200 19 8 -0.003066449 -0.001765775 0.002813324 ------------------------------------------------------------------- Cartesian Forces: Max 0.012301549 RMS 0.004160456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015243968 RMS 0.003197913 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -1.67D-03 DEPred=-1.89D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 1.0091D+00 9.9804D-01 Trust test= 8.87D-01 RLast= 3.33D-01 DXMaxT set to 9.98D-01 ITU= 1 1 0 0 0 -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00414 0.00951 0.01138 0.01414 Eigenvalues --- 0.01837 0.02257 0.02290 0.02545 0.02698 Eigenvalues --- 0.02780 0.03001 0.03415 0.03607 0.04816 Eigenvalues --- 0.05333 0.05899 0.06139 0.08119 0.08603 Eigenvalues --- 0.09166 0.09893 0.10907 0.10915 0.11158 Eigenvalues --- 0.12136 0.14254 0.14537 0.15638 0.16652 Eigenvalues --- 0.18249 0.18813 0.20458 0.21333 0.25831 Eigenvalues --- 0.26523 0.26887 0.27288 0.27654 0.27944 Eigenvalues --- 0.29793 0.35624 0.37548 0.38766 0.42558 Eigenvalues --- 0.47228 0.62315 0.66454 0.71099 1.13039 Eigenvalues --- 1.46250 RFO step: Lambda=-3.29656881D-03 EMin= 2.36808630D-03 Quartic linear search produced a step of -0.01186. Iteration 1 RMS(Cart)= 0.06385718 RMS(Int)= 0.00227140 Iteration 2 RMS(Cart)= 0.00263064 RMS(Int)= 0.00045930 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00045930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64187 -0.00828 -0.00001 -0.00222 -0.00231 2.63956 R2 2.65797 -0.00504 -0.00001 -0.00197 -0.00189 2.65608 R3 2.05803 -0.00104 -0.00002 0.00011 0.00009 2.05812 R4 2.69931 -0.00758 0.00004 -0.00797 -0.00811 2.69120 R5 2.84580 -0.00922 0.00007 -0.01078 -0.01094 2.83486 R6 2.65375 -0.01431 -0.00015 -0.00138 -0.00161 2.65214 R7 2.82842 -0.00665 0.00016 -0.00583 -0.00545 2.82297 R8 2.65519 -0.00401 -0.00001 -0.00138 -0.00129 2.65389 R9 2.05723 -0.00104 -0.00001 0.00137 0.00136 2.05858 R10 2.64190 -0.00399 0.00009 -0.00515 -0.00489 2.63702 R11 2.05901 -0.00023 -0.00001 0.00024 0.00023 2.05924 R12 2.05911 -0.00036 -0.00001 0.00023 0.00022 2.05934 R13 3.43125 -0.01524 -0.00031 -0.00109 -0.00164 3.42961 R14 3.38934 -0.00773 0.00024 0.02433 0.02484 3.41418 R15 2.72810 -0.00025 0.00007 -0.00608 -0.00602 2.72209 R16 2.73132 -0.00163 0.00009 -0.00597 -0.00589 2.72544 R17 2.08702 -0.00143 -0.00008 0.00579 0.00571 2.09273 R18 2.10453 -0.00423 -0.00009 -0.00185 -0.00194 2.10259 R19 2.14106 -0.01258 -0.00004 -0.02280 -0.02284 2.11822 R20 2.08545 0.00122 0.00007 -0.00799 -0.00792 2.07753 A1 2.07912 -0.00039 -0.00005 0.00198 0.00167 2.08079 A2 2.10902 -0.00041 -0.00001 -0.00098 -0.00086 2.10816 A3 2.09503 0.00079 0.00006 -0.00100 -0.00080 2.09423 A4 2.10090 0.00047 0.00002 0.00279 0.00294 2.10384 A5 2.17987 0.00051 -0.00006 0.00221 0.00315 2.18302 A6 2.00152 -0.00096 0.00006 -0.00549 -0.00662 1.99490 A7 2.09188 0.00184 0.00005 -0.00580 -0.00578 2.08610 A8 1.98265 0.00119 -0.00010 0.02315 0.02235 2.00500 A9 2.20698 -0.00298 0.00007 -0.01675 -0.01603 2.19096 A10 2.08027 0.00028 -0.00003 0.00560 0.00535 2.08562 A11 2.10397 -0.00059 -0.00003 -0.00202 -0.00194 2.10203 A12 2.09894 0.00031 0.00005 -0.00360 -0.00344 2.09550 A13 2.10748 -0.00084 0.00001 -0.00208 -0.00205 2.10543 A14 2.07945 0.00089 0.00003 0.00162 0.00165 2.08109 A15 2.09622 -0.00005 -0.00004 0.00047 0.00041 2.09663 A16 2.10652 -0.00135 0.00000 -0.00234 -0.00232 2.10421 A17 2.07987 0.00115 0.00004 0.00132 0.00136 2.08122 A18 2.09677 0.00020 -0.00005 0.00102 0.00096 2.09774 A19 1.65434 0.00149 0.00004 0.00531 0.00373 1.65808 A20 1.91063 -0.00065 -0.00047 0.01548 0.01542 1.92605 A21 1.95337 -0.00222 0.00047 -0.02974 -0.02904 1.92434 A22 1.91595 -0.00007 -0.00028 0.01210 0.01199 1.92794 A23 1.92498 -0.00009 0.00018 -0.00763 -0.00707 1.91791 A24 2.06155 0.00151 0.00004 0.00495 0.00480 2.06635 A25 1.77846 0.00153 -0.00001 0.03374 0.03257 1.81103 A26 1.98185 -0.00028 0.00045 -0.02002 -0.01872 1.96313 A27 1.91013 0.00115 0.00044 0.05319 0.05503 1.96516 A28 1.98314 -0.00033 -0.00002 -0.02185 -0.02147 1.96167 A29 2.00186 -0.00345 -0.00085 -0.05576 -0.05783 1.94403 A30 1.81360 0.00128 -0.00002 0.01103 0.00958 1.82317 A31 1.80811 -0.00224 -0.00021 0.00253 0.00161 1.80972 A32 1.95952 -0.00045 0.00015 0.00153 0.00188 1.96140 A33 1.99277 -0.00094 0.00008 -0.03182 -0.03157 1.96120 A34 1.96807 -0.00030 0.00005 -0.02000 -0.01991 1.94817 A35 1.78667 0.00142 0.00013 0.01832 0.01772 1.80439 A36 3.80088 -0.00317 -0.00013 -0.02929 -0.02996 3.77092 A37 2.13069 0.00115 -0.00034 0.01977 0.01917 2.14986 D1 -0.01905 0.00032 0.00048 0.01574 0.01606 -0.00299 D2 -3.11271 -0.00012 0.00015 0.02885 0.02891 -3.08381 D3 3.11634 0.00034 0.00039 0.01675 0.01708 3.13343 D4 0.02268 -0.00010 0.00006 0.02986 0.02994 0.05261 D5 0.01069 -0.00011 -0.00010 0.00312 0.00313 0.01382 D6 -3.13793 -0.00010 -0.00014 0.00385 0.00379 -3.13414 D7 -3.12475 -0.00011 -0.00001 0.00212 0.00211 -3.12264 D8 0.00981 -0.00011 -0.00005 0.00285 0.00277 0.01259 D9 0.01018 -0.00028 -0.00057 -0.02894 -0.02927 -0.01909 D10 -3.07322 -0.00100 -0.00091 -0.03871 -0.03926 -3.11248 D11 3.10852 0.00015 -0.00028 -0.04060 -0.04058 3.06794 D12 0.02512 -0.00057 -0.00061 -0.05037 -0.05058 -0.02545 D13 2.70059 0.00136 0.00054 0.07362 0.07438 2.77497 D14 0.56101 0.00090 0.00033 0.08869 0.08942 0.65043 D15 -1.45649 -0.00127 -0.00025 0.05227 0.05259 -1.40390 D16 -0.39550 0.00091 0.00023 0.08588 0.08631 -0.30919 D17 -2.53508 0.00045 0.00002 0.10095 0.10135 -2.43373 D18 1.73061 -0.00172 -0.00056 0.06453 0.06452 1.79512 D19 0.00726 0.00002 0.00027 0.02276 0.02298 0.03024 D20 -3.13847 -0.00006 0.00037 0.01894 0.01936 -3.11911 D21 3.08254 0.00103 0.00066 0.03539 0.03556 3.11809 D22 -0.06319 0.00095 0.00075 0.03157 0.03194 -0.03125 D23 0.36618 -0.00129 0.00059 -0.01856 -0.01818 0.34800 D24 -1.76230 0.00072 0.00058 0.00318 0.00380 -1.75850 D25 -2.71266 -0.00228 0.00022 -0.02967 -0.02940 -2.74206 D26 1.44205 -0.00026 0.00022 -0.00793 -0.00741 1.43464 D27 -0.01573 0.00022 0.00011 -0.00404 -0.00405 -0.01978 D28 3.13538 0.00002 0.00012 -0.00529 -0.00516 3.13022 D29 3.12998 0.00030 0.00001 -0.00023 -0.00045 3.12954 D30 -0.00209 0.00010 0.00003 -0.00148 -0.00156 -0.00365 D31 0.00683 -0.00019 -0.00020 -0.00919 -0.00931 -0.00249 D32 -3.12767 -0.00020 -0.00016 -0.00992 -0.00998 -3.13765 D33 3.13881 0.00002 -0.00021 -0.00792 -0.00819 3.13063 D34 0.00432 0.00001 -0.00017 -0.00866 -0.00886 -0.00454 D35 0.52678 -0.00075 0.00013 -0.08317 -0.08364 0.44314 D36 2.66549 -0.00026 0.00066 -0.09697 -0.09683 2.56866 D37 -1.53480 -0.00143 0.00001 -0.14151 -0.14058 -1.67538 D38 -1.44435 -0.00114 0.00053 -0.10228 -0.10222 -1.54657 D39 0.69436 -0.00066 0.00106 -0.11608 -0.11541 0.57895 D40 2.77726 -0.00182 0.00041 -0.16062 -0.15916 2.61809 D41 2.51878 -0.00075 0.00050 -0.09720 -0.09737 2.42141 D42 -1.62570 -0.00026 0.00103 -0.11100 -0.11056 -1.73626 D43 0.45719 -0.00143 0.00038 -0.15554 -0.15431 0.30288 D44 -0.52261 0.00152 -0.00042 0.06804 0.06736 -0.45524 D45 -2.65330 0.00037 -0.00009 0.04827 0.04819 -2.60510 D46 1.60015 -0.00061 -0.00035 0.06066 0.06002 1.66017 D47 1.44402 0.00143 -0.00098 0.09008 0.08887 1.53289 D48 -0.68667 0.00028 -0.00064 0.07031 0.06970 -0.61697 D49 -2.71641 -0.00071 -0.00091 0.08270 0.08152 -2.63489 D50 -2.53831 0.00332 -0.00102 0.10040 0.09940 -2.43891 D51 1.61419 0.00217 -0.00068 0.08063 0.08023 1.69441 D52 -0.41555 0.00118 -0.00094 0.09302 0.09205 -0.32350 Item Value Threshold Converged? Maximum Force 0.015244 0.000450 NO RMS Force 0.003198 0.000300 NO Maximum Displacement 0.294481 0.001800 NO RMS Displacement 0.063666 0.001200 NO Predicted change in Energy=-2.067708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762487 -1.357669 -0.097291 2 6 0 0.454534 -0.673115 -0.061585 3 6 0 0.483138 0.748638 0.015404 4 6 0 -0.723731 1.464787 0.032224 5 6 0 -1.942262 0.766961 0.009796 6 6 0 -1.962311 -0.626945 -0.052672 7 1 0 -0.789088 -2.444421 -0.163784 8 1 0 -0.718943 2.553486 0.069717 9 1 0 -2.876794 1.326895 0.033788 10 1 0 -2.912010 -1.160990 -0.073428 11 16 0 2.886929 0.048903 -0.695512 12 6 0 1.806981 -1.312665 -0.172442 13 1 0 1.818089 -2.158461 -0.887209 14 1 0 2.150086 -1.756423 0.788457 15 6 0 1.850099 1.351082 0.006986 16 1 0 1.916603 2.308398 -0.572301 17 1 0 2.187034 1.638581 1.013194 18 8 0 2.911608 0.145112 -2.132550 19 8 0 4.143668 -0.011489 0.009479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396792 0.000000 3 C 2.449655 1.424123 0.000000 4 C 2.825692 2.442894 1.403454 0.000000 5 C 2.432569 2.797060 2.425475 1.404379 0.000000 6 C 1.405534 2.417302 2.806614 2.432413 1.395450 7 H 1.089109 2.166694 3.441844 3.914664 3.416565 8 H 3.914962 3.435876 2.169199 1.089356 2.166050 9 H 3.419702 3.886757 3.409378 2.157474 1.089702 10 H 2.158634 3.401732 3.896357 3.419712 2.159707 11 S 3.956583 2.615286 2.602546 3.946035 4.932966 12 C 2.570960 1.500142 2.456994 3.763061 4.291256 13 H 2.815068 2.178805 3.323858 4.520412 4.847984 14 H 3.070282 2.184267 3.106712 4.382568 4.870430 15 C 3.764812 2.459609 1.493851 2.576464 3.837083 16 H 4.565436 3.359746 2.198424 2.836986 4.195915 17 H 4.348605 3.082311 2.165836 3.076534 4.337928 18 O 4.460898 3.315963 3.297791 4.432097 5.341947 19 O 5.088610 3.748668 3.738624 5.086402 6.135514 6 7 8 9 10 6 C 0.000000 7 H 2.166106 0.000000 8 H 3.417029 5.003850 0.000000 9 H 2.158992 4.315133 2.482366 0.000000 10 H 1.089753 2.482370 4.315943 2.490443 0.000000 11 S 4.938132 4.473533 4.456548 5.948583 5.956385 12 C 3.833029 2.832052 4.624506 5.380293 4.722466 13 H 4.163342 2.720751 5.436422 5.919279 4.902145 14 H 4.346840 3.165256 5.227162 5.945241 5.169352 15 C 4.295419 4.626047 2.837196 4.727030 5.384668 16 H 4.892057 5.484244 2.723666 4.930247 5.966659 17 H 4.846209 5.187820 3.189342 5.167082 5.917651 18 O 5.355096 4.927157 4.881716 6.292474 6.313511 19 O 6.137233 5.502841 5.497973 7.146940 7.149183 11 12 13 14 15 11 S 0.000000 12 C 1.814872 0.000000 13 H 2.460004 1.107423 0.000000 14 H 2.450368 1.112641 1.754911 0.000000 15 C 1.806707 2.670132 3.621809 3.218273 0.000000 16 H 2.462119 3.644722 4.479028 4.292894 1.120914 17 H 2.436515 3.203128 4.262062 3.402634 1.099380 18 O 1.440467 2.680922 2.837800 3.567637 2.675590 19 O 1.442239 2.680721 3.289659 2.761516 2.667783 16 17 18 19 16 H 0.000000 17 H 1.742292 0.000000 18 O 2.846791 3.556847 0.000000 19 O 3.268052 2.749289 2.476042 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 1.895014 1.411274 0.039465 2 6 0 0.697587 0.713873 0.215050 3 6 0 0.683870 -0.710166 0.222323 4 6 0 1.882254 -1.414367 0.028255 5 6 0 3.083060 -0.704367 -0.133745 6 6 0 3.090478 0.691046 -0.126863 7 1 0 1.909082 2.500204 0.025668 8 1 0 1.885585 -2.503567 0.010150 9 1 0 4.012619 -1.255595 -0.273458 10 1 0 4.025914 1.234757 -0.256865 11 16 0 -1.799100 0.000879 -0.097857 12 6 0 -0.658243 1.344888 0.333241 13 1 0 -0.774544 2.225488 -0.328123 14 1 0 -0.860030 1.736254 1.355045 15 6 0 -0.668498 -1.324813 0.380127 16 1 0 -0.815647 -2.252317 -0.231862 17 1 0 -0.855852 -1.665961 1.408306 18 8 0 -2.030865 -0.023006 -1.519356 19 8 0 -2.940967 0.013315 0.783073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5016447 0.6810288 0.6070647 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 340.7402283326 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.009382 -0.005341 0.000868 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.969990758369E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9972 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 0.001994914 0.004091416 0.001035660 2 6 0.004766595 -0.000541643 -0.001020331 3 6 -0.006908219 0.001871696 -0.001620953 4 6 0.007780588 -0.005073869 0.002222146 5 6 0.002898971 0.001207058 -0.000246456 6 6 0.002927996 -0.001716591 0.000304666 7 1 0.000661952 0.000884209 0.000154277 8 1 0.000489315 -0.001098022 -0.000055261 9 1 0.000038363 -0.000357801 -0.000058023 10 1 0.000108055 0.000456081 -0.000060306 11 16 -0.016546317 -0.002358316 0.010422972 12 6 0.003851281 0.007341940 -0.004236728 13 1 -0.000689034 0.001356741 0.000866887 14 1 -0.002236305 0.001646790 -0.002764664 15 6 0.003431059 -0.000643543 -0.012693012 16 1 -0.002628396 -0.006958752 0.002789038 17 1 0.000089189 0.000572885 0.003616132 18 8 -0.000499085 -0.000032648 -0.001563784 19 8 0.000469077 -0.000647631 0.002907738 ------------------------------------------------------------------- Cartesian Forces: Max 0.016546317 RMS 0.004125671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013546814 RMS 0.002709940 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.10D-03 DEPred=-2.07D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 1.6785D+00 1.5073D+00 Trust test= 1.02D+00 RLast= 5.02D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 0 0 0 -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00477 0.00952 0.01141 0.01426 Eigenvalues --- 0.01860 0.02260 0.02291 0.02625 0.02699 Eigenvalues --- 0.02783 0.03001 0.03461 0.04061 0.04726 Eigenvalues --- 0.05302 0.06016 0.06457 0.08150 0.08273 Eigenvalues --- 0.09300 0.10306 0.10907 0.10916 0.11158 Eigenvalues --- 0.12080 0.14234 0.14555 0.15999 0.16434 Eigenvalues --- 0.17858 0.18303 0.20413 0.21379 0.25904 Eigenvalues --- 0.26535 0.26903 0.27352 0.27634 0.27945 Eigenvalues --- 0.29906 0.32415 0.37386 0.38722 0.43595 Eigenvalues --- 0.46698 0.57550 0.66439 0.69218 0.87968 Eigenvalues --- 1.43747 RFO step: Lambda=-3.19119782D-03 EMin= 2.47329745D-03 Quartic linear search produced a step of 0.37111. Iteration 1 RMS(Cart)= 0.06547864 RMS(Int)= 0.00233146 Iteration 2 RMS(Cart)= 0.00280288 RMS(Int)= 0.00065743 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00065742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 -0.00647 -0.00086 -0.00443 -0.00542 2.63414 R2 2.65608 -0.00373 -0.00070 -0.00513 -0.00564 2.65043 R3 2.05812 -0.00091 0.00003 -0.00150 -0.00146 2.05665 R4 2.69120 -0.00432 -0.00301 0.00848 0.00534 2.69654 R5 2.83486 -0.00830 -0.00406 0.00860 0.00483 2.83969 R6 2.65214 -0.01185 -0.00060 -0.01335 -0.01413 2.63802 R7 2.82297 -0.00656 -0.00202 -0.00784 -0.01000 2.81297 R8 2.65389 -0.00332 -0.00048 -0.00436 -0.00471 2.64919 R9 2.05858 -0.00110 0.00050 -0.00058 -0.00007 2.05851 R10 2.63702 -0.00082 -0.00181 0.00117 -0.00033 2.63669 R11 2.05924 -0.00022 0.00009 -0.00051 -0.00043 2.05881 R12 2.05934 -0.00032 0.00008 -0.00100 -0.00092 2.05841 R13 3.42961 -0.01355 -0.00061 -0.07852 -0.07937 3.35024 R14 3.41418 -0.01034 0.00922 -0.01181 -0.00263 3.41155 R15 2.72209 0.00155 -0.00223 0.00525 0.00302 2.72510 R16 2.72544 0.00186 -0.00218 0.01837 0.01618 2.74162 R17 2.09273 -0.00160 0.00212 0.00401 0.00613 2.09885 R18 2.10259 -0.00373 -0.00072 0.00098 0.00026 2.10285 R19 2.11822 -0.00754 -0.00848 -0.02332 -0.03180 2.08642 R20 2.07753 0.00349 -0.00294 0.01045 0.00751 2.08504 A1 2.08079 -0.00038 0.00062 0.00501 0.00528 2.08607 A2 2.10816 -0.00047 -0.00032 -0.00681 -0.00696 2.10120 A3 2.09423 0.00085 -0.00030 0.00182 0.00169 2.09591 A4 2.10384 -0.00043 0.00109 -0.00766 -0.00652 2.09732 A5 2.18302 -0.00097 0.00117 -0.00149 0.00111 2.18413 A6 1.99490 0.00141 -0.00246 0.01007 0.00603 2.00093 A7 2.08610 0.00285 -0.00214 0.00338 0.00156 2.08766 A8 2.00500 -0.00105 0.00829 0.00157 0.00794 2.01294 A9 2.19096 -0.00178 -0.00595 -0.00480 -0.00920 2.18175 A10 2.08562 -0.00051 0.00199 0.00283 0.00437 2.08999 A11 2.10203 -0.00025 -0.00072 -0.00245 -0.00294 2.09909 A12 2.09550 0.00076 -0.00128 -0.00036 -0.00141 2.09409 A13 2.10543 -0.00068 -0.00076 -0.00206 -0.00276 2.10266 A14 2.08109 0.00064 0.00061 0.00475 0.00533 2.08643 A15 2.09663 0.00004 0.00015 -0.00267 -0.00255 2.09408 A16 2.10421 -0.00085 -0.00086 -0.00100 -0.00175 2.10246 A17 2.08122 0.00078 0.00050 0.00458 0.00502 2.08625 A18 2.09774 0.00008 0.00036 -0.00357 -0.00327 2.09447 A19 1.65808 0.00348 0.00139 0.04498 0.04384 1.70192 A20 1.92605 -0.00140 0.00572 -0.02057 -0.01486 1.91119 A21 1.92434 -0.00139 -0.01078 0.00656 -0.00342 1.92092 A22 1.92794 -0.00104 0.00445 -0.00375 0.00119 1.92913 A23 1.91791 -0.00110 -0.00262 -0.00453 -0.00649 1.91142 A24 2.06635 0.00172 0.00178 -0.01119 -0.00996 2.05639 A25 1.81103 -0.00143 0.01209 -0.00500 0.00531 1.81634 A26 1.96313 0.00063 -0.00695 -0.00605 -0.01215 1.95098 A27 1.96516 -0.00079 0.02042 -0.02069 0.00026 1.96542 A28 1.96167 0.00129 -0.00797 0.01310 0.00587 1.96754 A29 1.94403 0.00039 -0.02146 0.04120 0.01944 1.96347 A30 1.82317 -0.00003 0.00355 -0.02076 -0.01804 1.80513 A31 1.80972 -0.00152 0.00060 -0.00362 -0.00515 1.80457 A32 1.96140 -0.00047 0.00070 0.00846 0.00902 1.97042 A33 1.96120 0.00145 -0.01172 0.00649 -0.00446 1.95674 A34 1.94817 -0.00002 -0.00739 -0.01944 -0.02556 1.92261 A35 1.80439 0.00072 0.00658 0.00955 0.01489 1.81928 A36 3.77092 -0.00007 -0.01112 0.00287 -0.00961 3.76131 A37 2.14986 -0.00031 0.00711 -0.00126 0.00589 2.15575 D1 -0.00299 -0.00005 0.00596 -0.01761 -0.01194 -0.01493 D2 -3.08381 -0.00040 0.01073 -0.03746 -0.02728 -3.11109 D3 3.13343 0.00008 0.00634 -0.01263 -0.00634 3.12709 D4 0.05261 -0.00026 0.01111 -0.03248 -0.02168 0.03093 D5 0.01382 -0.00006 0.00116 -0.00092 0.00027 0.01409 D6 -3.13414 -0.00004 0.00141 0.00064 0.00219 -3.13195 D7 -3.12264 -0.00019 0.00078 -0.00583 -0.00528 -3.12792 D8 0.01259 -0.00017 0.00103 -0.00427 -0.00336 0.00922 D9 -0.01909 0.00018 -0.01086 0.02962 0.01925 0.00016 D10 -3.11248 -0.00012 -0.01457 0.02676 0.01257 -3.09991 D11 3.06794 0.00042 -0.01506 0.04713 0.03294 3.10088 D12 -0.02545 0.00012 -0.01877 0.04427 0.02626 0.00081 D13 2.77497 0.00137 0.02760 0.03763 0.06589 2.84086 D14 0.65043 0.00037 0.03319 0.02825 0.06205 0.71248 D15 -1.40390 0.00052 0.01952 0.07321 0.09299 -1.31092 D16 -0.30919 0.00109 0.03203 0.01940 0.05167 -0.25752 D17 -2.43373 0.00010 0.03761 0.01001 0.04783 -2.38590 D18 1.79512 0.00024 0.02394 0.05498 0.07877 1.87389 D19 0.03024 -0.00028 0.00853 -0.02285 -0.01469 0.01555 D20 -3.11911 -0.00013 0.00719 -0.02012 -0.01305 -3.13216 D21 3.11809 0.00009 0.01319 -0.01943 -0.00678 3.11132 D22 -0.03125 0.00025 0.01185 -0.01671 -0.00514 -0.03639 D23 0.34800 -0.00163 -0.00675 -0.09148 -0.09712 0.25088 D24 -1.75850 -0.00042 0.00141 -0.07029 -0.06791 -1.82640 D25 -2.74206 -0.00210 -0.01091 -0.09481 -0.10458 -2.84664 D26 1.43464 -0.00088 -0.00275 -0.07363 -0.07537 1.35927 D27 -0.01978 0.00025 -0.00150 0.00472 0.00322 -0.01656 D28 3.13022 0.00015 -0.00191 0.00198 0.00019 3.13041 D29 3.12954 0.00010 -0.00017 0.00202 0.00159 3.13113 D30 -0.00365 0.00000 -0.00058 -0.00073 -0.00144 -0.00509 D31 -0.00249 -0.00006 -0.00346 0.00741 0.00415 0.00166 D32 -3.13765 -0.00008 -0.00371 0.00581 0.00219 -3.13546 D33 3.13063 0.00004 -0.00304 0.01022 0.00723 3.13785 D34 -0.00454 0.00002 -0.00329 0.00862 0.00527 0.00073 D35 0.44314 -0.00107 -0.03104 -0.05785 -0.08966 0.35348 D36 2.56866 -0.00051 -0.03593 -0.06124 -0.09780 2.47086 D37 -1.67538 0.00054 -0.05217 -0.05173 -0.10383 -1.77921 D38 -1.54657 -0.00111 -0.03793 -0.06839 -0.10639 -1.65295 D39 0.57895 -0.00055 -0.04283 -0.07178 -0.11452 0.46443 D40 2.61809 0.00050 -0.05907 -0.06227 -0.12055 2.49754 D41 2.42141 -0.00109 -0.03613 -0.04137 -0.07809 2.34332 D42 -1.73626 -0.00053 -0.04103 -0.04475 -0.08622 -1.82248 D43 0.30288 0.00052 -0.05727 -0.03525 -0.09225 0.21063 D44 -0.45524 0.00098 0.02500 0.07709 0.10268 -0.35257 D45 -2.60510 0.00130 0.01789 0.07834 0.09679 -2.50831 D46 1.66017 -0.00052 0.02227 0.07479 0.09727 1.75744 D47 1.53289 0.00073 0.03298 0.07361 0.10667 1.63956 D48 -0.61697 0.00104 0.02587 0.07487 0.10079 -0.51619 D49 -2.63489 -0.00077 0.03025 0.07132 0.10127 -2.53362 D50 -2.43891 0.00127 0.03689 0.05157 0.08891 -2.35001 D51 1.69441 0.00158 0.02977 0.05283 0.08302 1.77743 D52 -0.32350 -0.00023 0.03416 0.04928 0.08350 -0.24000 Item Value Threshold Converged? Maximum Force 0.013547 0.000450 NO RMS Force 0.002710 0.000300 NO Maximum Displacement 0.315683 0.001800 NO RMS Displacement 0.065432 0.001200 NO Predicted change in Energy=-1.987289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759518 -1.349640 -0.111513 2 6 0 0.455723 -0.667101 -0.092611 3 6 0 0.476964 0.757242 -0.009094 4 6 0 -0.726068 1.462594 0.053721 5 6 0 -1.942162 0.765166 0.053105 6 6 0 -1.959114 -0.627547 -0.029710 7 1 0 -0.780230 -2.435034 -0.188718 8 1 0 -0.722479 2.550509 0.108841 9 1 0 -2.878784 1.318461 0.112811 10 1 0 -2.908594 -1.161360 -0.035350 11 16 0 2.887201 0.034773 -0.632652 12 6 0 1.809734 -1.308176 -0.210010 13 1 0 1.817261 -2.119489 -0.968489 14 1 0 2.120636 -1.825542 0.724844 15 6 0 1.829356 1.377703 -0.052420 16 1 0 1.898064 2.269942 -0.699099 17 1 0 2.171229 1.731408 0.935205 18 8 0 3.041736 0.095540 -2.065122 19 8 0 4.090190 -0.018785 0.176531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393925 0.000000 3 C 2.445062 1.426948 0.000000 4 C 2.817282 2.440009 1.395978 0.000000 5 C 2.428611 2.796869 2.419939 1.401888 0.000000 6 C 1.402548 2.415980 2.802239 2.428179 1.395276 7 H 1.088334 2.159260 3.435612 3.905537 3.413187 8 H 3.906545 3.432457 2.160643 1.089317 2.162911 9 H 3.414729 3.886334 3.404537 2.158344 1.089477 10 H 2.158651 3.400911 3.891494 3.414160 2.157155 11 S 3.935320 2.587732 2.592302 3.945313 4.932189 12 C 2.571474 1.502700 2.466292 3.765238 4.294730 13 H 2.822563 2.174943 3.315481 4.510516 4.847489 14 H 3.036654 2.186814 3.148189 4.400678 4.865114 15 C 3.760872 2.463678 1.488560 2.559036 3.822392 16 H 4.528728 3.327822 2.187211 2.846861 4.192553 17 H 4.379241 3.122853 2.170538 3.040330 4.316447 18 O 4.511614 3.340641 3.353081 4.533727 5.456604 19 O 5.037243 3.701636 3.700281 5.040428 6.084332 6 7 8 9 10 6 C 0.000000 7 H 2.163807 0.000000 8 H 3.412991 4.994749 0.000000 9 H 2.157094 4.310867 2.483467 0.000000 10 H 1.089265 2.485095 4.310204 2.484422 0.000000 11 S 4.928385 4.443768 4.461898 5.954003 5.948003 12 C 3.834056 2.824567 4.626362 5.383831 4.723842 13 H 4.167518 2.730306 5.424002 5.919590 4.911462 14 H 4.318439 3.101790 5.254768 5.937470 5.129541 15 C 4.286496 4.622281 2.813066 4.711410 5.375434 16 H 4.870457 5.437881 2.756580 4.937893 5.942925 17 H 4.853397 5.228150 3.118870 5.133175 5.925764 18 O 5.447409 4.952991 4.992224 6.425845 6.411411 19 O 6.083356 5.449097 5.455973 7.096400 7.094600 11 12 13 14 15 11 S 0.000000 12 C 1.772871 0.000000 13 H 2.428663 1.110665 0.000000 14 H 2.427177 1.112780 1.745227 0.000000 15 C 1.805316 2.690570 3.615201 3.309042 0.000000 16 H 2.445156 3.612470 4.398432 4.341675 1.104086 17 H 2.418545 3.268220 4.310307 3.563523 1.103353 18 O 1.442063 2.632430 2.758314 3.510397 2.676710 19 O 1.450803 2.648098 3.300036 2.728398 2.667203 16 17 18 19 16 H 0.000000 17 H 1.742295 0.000000 18 O 2.811054 3.526444 0.000000 19 O 3.287921 2.705767 2.477365 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 1.884062 1.410582 0.036493 2 6 0 0.688363 0.707632 0.175030 3 6 0 0.690231 -0.719286 0.165963 4 6 0 1.896206 -1.406612 0.017773 5 6 0 3.095131 -0.689974 -0.101815 6 6 0 3.089365 0.705266 -0.093571 7 1 0 1.885267 2.498892 0.029382 8 1 0 1.908964 -2.495718 0.000561 9 1 0 4.035553 -1.229925 -0.206786 10 1 0 4.024819 1.254435 -0.192750 11 16 0 -1.788375 0.000783 -0.074958 12 6 0 -0.674113 1.331779 0.285515 13 1 0 -0.791811 2.190171 -0.409385 14 1 0 -0.858448 1.782267 1.286195 15 6 0 -0.650335 -1.358612 0.265743 16 1 0 -0.799609 -2.208232 -0.423366 17 1 0 -0.851107 -1.781186 1.264998 18 8 0 -2.136806 0.030100 -1.473986 19 8 0 -2.869831 -0.018584 0.891948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5153729 0.6823597 0.6064641 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 341.0756685816 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009151 -0.004390 -0.001848 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989839847082E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9971 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 0.003358850 0.000402174 0.001214315 2 6 0.004859709 0.001934332 0.000094328 3 6 -0.004370840 -0.002571150 -0.001288430 4 6 0.003978135 -0.000120744 0.001583066 5 6 0.000008244 -0.000624385 -0.000050940 6 6 0.000220667 0.000268486 0.000130730 7 1 0.000138524 -0.000068387 0.000091952 8 1 0.000265725 -0.000324522 -0.000144366 9 1 0.000012891 0.000055482 -0.000109599 10 1 -0.000043027 -0.000081219 -0.000102801 11 16 0.002928025 0.004906574 0.004753132 12 6 -0.007357908 -0.000346006 -0.000050594 13 1 -0.000451528 0.000891664 0.000328683 14 1 -0.002033320 0.001610221 -0.001126172 15 6 0.008136845 -0.010223538 -0.005382107 16 1 -0.002574106 0.000258079 -0.000723586 17 1 -0.001573155 0.001894300 0.002761091 18 8 -0.000799428 0.001574844 -0.002324452 19 8 -0.004704304 0.000563795 0.000345753 ------------------------------------------------------------------- Cartesian Forces: Max 0.010223538 RMS 0.002831816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008270459 RMS 0.001636298 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.98D-03 DEPred=-1.99D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 2.5350D+00 1.4946D+00 Trust test= 9.99D-01 RLast= 4.98D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 0 0 0 -1 0 0 0 0 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00486 0.00950 0.01141 0.01433 Eigenvalues --- 0.01856 0.02262 0.02291 0.02691 0.02779 Eigenvalues --- 0.03001 0.03239 0.03483 0.04287 0.05040 Eigenvalues --- 0.05361 0.05872 0.06438 0.08041 0.08868 Eigenvalues --- 0.09520 0.10307 0.10909 0.10923 0.11168 Eigenvalues --- 0.12037 0.14273 0.14588 0.16069 0.16780 Eigenvalues --- 0.17974 0.19902 0.20560 0.22289 0.25934 Eigenvalues --- 0.26572 0.26720 0.27440 0.27801 0.27972 Eigenvalues --- 0.29655 0.30717 0.37600 0.38650 0.42956 Eigenvalues --- 0.46209 0.52918 0.66441 0.70001 0.81856 Eigenvalues --- 1.43103 RFO step: Lambda=-2.54638730D-03 EMin= 1.76745764D-03 Quartic linear search produced a step of 0.18098. Iteration 1 RMS(Cart)= 0.07160589 RMS(Int)= 0.00288464 Iteration 2 RMS(Cart)= 0.00342033 RMS(Int)= 0.00050142 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00050141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 -0.00341 -0.00098 -0.00336 -0.00444 2.62970 R2 2.65043 -0.00017 -0.00102 -0.00113 -0.00207 2.64836 R3 2.05665 0.00006 -0.00026 0.00010 -0.00016 2.05649 R4 2.69654 -0.00520 0.00097 -0.02208 -0.02098 2.67556 R5 2.83969 -0.00814 0.00087 -0.00784 -0.00686 2.83283 R6 2.63802 -0.00401 -0.00256 -0.00855 -0.01119 2.62682 R7 2.81297 -0.00135 -0.00181 0.01565 0.01400 2.82697 R8 2.64919 0.00020 -0.00085 0.00038 -0.00037 2.64881 R9 2.05851 -0.00033 -0.00001 -0.00114 -0.00115 2.05736 R10 2.63669 -0.00019 -0.00006 0.00186 0.00198 2.63867 R11 2.05881 0.00001 -0.00008 -0.00021 -0.00029 2.05852 R12 2.05841 0.00008 -0.00017 0.00007 -0.00010 2.05832 R13 3.35024 0.00178 -0.01436 0.02740 0.01279 3.36303 R14 3.41155 -0.00827 -0.00048 -0.05235 -0.05306 3.35850 R15 2.72510 0.00229 0.00055 0.00337 0.00392 2.72902 R16 2.74162 -0.00373 0.00293 -0.00004 0.00289 2.74451 R17 2.09885 -0.00088 0.00111 -0.00265 -0.00154 2.09731 R18 2.10285 -0.00226 0.00005 -0.00217 -0.00212 2.10073 R19 2.08642 0.00047 -0.00576 0.01223 0.00647 2.09289 R20 2.08504 0.00259 0.00136 0.01890 0.02026 2.10530 A1 2.08607 -0.00065 0.00096 -0.00180 -0.00109 2.08498 A2 2.10120 0.00018 -0.00126 -0.00059 -0.00173 2.09947 A3 2.09591 0.00046 0.00031 0.00240 0.00282 2.09873 A4 2.09732 0.00104 -0.00118 -0.00042 -0.00147 2.09584 A5 2.18413 -0.00181 0.00020 -0.00412 -0.00303 2.18110 A6 2.00093 0.00078 0.00109 0.00535 0.00515 2.00609 A7 2.08766 0.00165 0.00028 0.01064 0.01103 2.09869 A8 2.01294 -0.00059 0.00144 -0.00693 -0.00674 2.00620 A9 2.18175 -0.00104 -0.00167 -0.00281 -0.00362 2.17814 A10 2.08999 -0.00091 0.00079 -0.00549 -0.00492 2.08507 A11 2.09909 0.00018 -0.00053 0.00090 0.00046 2.09956 A12 2.09409 0.00073 -0.00026 0.00462 0.00447 2.09855 A13 2.10266 -0.00054 -0.00050 -0.00211 -0.00255 2.10011 A14 2.08643 0.00022 0.00097 0.00242 0.00335 2.08977 A15 2.09408 0.00032 -0.00046 -0.00029 -0.00078 2.09330 A16 2.10246 -0.00059 -0.00032 -0.00056 -0.00083 2.10163 A17 2.08625 0.00024 0.00091 0.00184 0.00273 2.08898 A18 2.09447 0.00035 -0.00059 -0.00128 -0.00189 2.09258 A19 1.70192 -0.00170 0.00793 -0.00160 0.00383 1.70575 A20 1.91119 0.00083 -0.00269 0.00776 0.00551 1.91670 A21 1.92092 0.00029 -0.00062 -0.02590 -0.02579 1.89513 A22 1.92913 -0.00055 0.00022 -0.00054 0.00019 1.92931 A23 1.91142 -0.00067 -0.00117 -0.00715 -0.00771 1.90371 A24 2.05639 0.00126 -0.00180 0.02248 0.02028 2.07668 A25 1.81634 0.00052 0.00096 0.01369 0.01271 1.82905 A26 1.95098 -0.00003 -0.00220 0.01975 0.01843 1.96940 A27 1.96542 -0.00145 0.00005 0.00191 0.00248 1.96790 A28 1.96754 0.00048 0.00106 -0.02871 -0.02738 1.94016 A29 1.96347 -0.00002 0.00352 -0.01313 -0.00900 1.95447 A30 1.80513 0.00044 -0.00326 0.00565 0.00173 1.80687 A31 1.80457 0.00126 -0.00093 0.02948 0.02709 1.83166 A32 1.97042 -0.00232 0.00163 -0.02729 -0.02611 1.94431 A33 1.95674 0.00084 -0.00081 0.02415 0.02375 1.98049 A34 1.92261 0.00157 -0.00463 0.03215 0.02782 1.95043 A35 1.81928 0.00009 0.00270 -0.01213 -0.01068 1.80860 A36 3.76131 0.00211 -0.00174 0.05364 0.05084 3.81215 A37 2.15575 -0.00038 0.00107 -0.02039 -0.01949 2.13625 D1 -0.01493 0.00013 -0.00216 0.01518 0.01306 -0.00187 D2 -3.11109 -0.00007 -0.00494 -0.00786 -0.01268 -3.12377 D3 3.12709 0.00009 -0.00115 0.01150 0.01036 3.13744 D4 0.03093 -0.00011 -0.00392 -0.01153 -0.01538 0.01554 D5 0.01409 -0.00016 0.00005 -0.00840 -0.00834 0.00575 D6 -3.13195 -0.00014 0.00040 -0.00720 -0.00681 -3.13876 D7 -3.12792 -0.00011 -0.00096 -0.00473 -0.00564 -3.13356 D8 0.00922 -0.00009 -0.00061 -0.00353 -0.00411 0.00511 D9 0.00016 0.00005 0.00348 -0.00955 -0.00611 -0.00595 D10 -3.09991 -0.00048 0.00227 -0.03196 -0.02995 -3.12986 D11 3.10088 0.00017 0.00596 0.01095 0.01697 3.11784 D12 0.00081 -0.00037 0.00475 -0.01146 -0.00688 -0.00607 D13 2.84086 0.00111 0.01192 0.08997 0.10171 2.94257 D14 0.71248 0.00022 0.01123 0.10527 0.11663 0.82911 D15 -1.31092 0.00061 0.01683 0.08393 0.10043 -1.21049 D16 -0.25752 0.00090 0.00935 0.06818 0.07729 -0.18023 D17 -2.38590 0.00001 0.00866 0.08348 0.09221 -2.29369 D18 1.87389 0.00041 0.01426 0.06213 0.07600 1.94989 D19 0.01555 -0.00023 -0.00266 -0.00307 -0.00575 0.00980 D20 -3.13216 -0.00011 -0.00236 0.00196 -0.00047 -3.13263 D21 3.11132 0.00037 -0.00123 0.02161 0.02056 3.13187 D22 -0.03639 0.00050 -0.00093 0.02663 0.02583 -0.01056 D23 0.25088 0.00045 -0.01758 -0.04320 -0.06134 0.18953 D24 -1.82640 -0.00103 -0.01229 -0.08602 -0.09771 -1.92411 D25 -2.84664 -0.00019 -0.01893 -0.06734 -0.08682 -2.93346 D26 1.35927 -0.00167 -0.01364 -0.11016 -0.12319 1.23608 D27 -0.01656 0.00025 0.00058 0.01003 0.01062 -0.00594 D28 3.13041 0.00018 0.00003 0.00595 0.00597 3.13639 D29 3.13113 0.00012 0.00029 0.00503 0.00537 3.13649 D30 -0.00509 0.00006 -0.00026 0.00096 0.00072 -0.00437 D31 0.00166 -0.00004 0.00075 -0.00426 -0.00354 -0.00187 D32 -3.13546 -0.00006 0.00040 -0.00548 -0.00508 -3.14054 D33 3.13785 0.00003 0.00131 -0.00016 0.00114 3.13899 D34 0.00073 0.00001 0.00095 -0.00138 -0.00041 0.00032 D35 0.35348 -0.00068 -0.01623 -0.08260 -0.09902 0.25446 D36 2.47086 -0.00011 -0.01770 -0.06554 -0.08376 2.38710 D37 -1.77921 0.00076 -0.01879 -0.08647 -0.10519 -1.88440 D38 -1.65295 0.00044 -0.01925 -0.08368 -0.10271 -1.75566 D39 0.46443 0.00101 -0.02073 -0.06662 -0.08745 0.37698 D40 2.49754 0.00188 -0.02182 -0.08755 -0.10888 2.38866 D41 2.34332 -0.00211 -0.01413 -0.09921 -0.11353 2.22979 D42 -1.82248 -0.00154 -0.01560 -0.08215 -0.09828 -1.92076 D43 0.21063 -0.00067 -0.01670 -0.10307 -0.11970 0.09092 D44 -0.35257 0.00072 0.01858 0.07585 0.09468 -0.25789 D45 -2.50831 0.00110 0.01752 0.09624 0.11417 -2.39414 D46 1.75744 -0.00050 0.01760 0.07656 0.09429 1.85173 D47 1.63956 0.00068 0.01930 0.08356 0.10268 1.74224 D48 -0.51619 0.00105 0.01824 0.10395 0.12218 -0.39401 D49 -2.53362 -0.00055 0.01833 0.08427 0.10229 -2.43133 D50 -2.35001 0.00137 0.01609 0.10735 0.12369 -2.22632 D51 1.77743 0.00175 0.01502 0.12775 0.14318 1.92062 D52 -0.24000 0.00015 0.01511 0.10806 0.12330 -0.11670 Item Value Threshold Converged? Maximum Force 0.008270 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.351293 0.001800 NO RMS Displacement 0.071410 0.001200 NO Predicted change in Energy=-1.641408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763249 -1.348957 -0.097623 2 6 0 0.448468 -0.665382 -0.128433 3 6 0 0.468124 0.748106 -0.049139 4 6 0 -0.721276 1.460301 0.052635 5 6 0 -1.939094 0.767188 0.088029 6 6 0 -1.959221 -0.627057 0.014540 7 1 0 -0.782526 -2.435114 -0.162225 8 1 0 -0.707552 2.547651 0.105253 9 1 0 -2.873514 1.320658 0.172631 10 1 0 -2.909618 -1.158468 0.041673 11 16 0 2.913112 0.038210 -0.583941 12 6 0 1.794998 -1.309518 -0.266812 13 1 0 1.831320 -2.060782 -1.082931 14 1 0 2.088408 -1.890338 0.634486 15 6 0 1.829910 1.364513 -0.108365 16 1 0 1.861187 2.229123 -0.799779 17 1 0 2.120670 1.803088 0.873610 18 8 0 3.208977 0.107078 -1.995765 19 8 0 4.012019 -0.039634 0.362428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391575 0.000000 3 C 2.432345 1.415847 0.000000 4 C 2.813586 2.433025 1.390055 0.000000 5 C 2.427992 2.792770 2.411199 1.401692 0.000000 6 C 1.401453 2.412234 2.790544 2.427143 1.396326 7 H 1.088247 2.156023 3.421959 3.901816 3.413943 8 H 3.902283 3.422655 2.155090 1.088709 2.164958 9 H 3.413664 3.882081 3.397579 2.160099 1.089324 10 H 2.159304 3.398354 3.879745 3.412758 2.156900 11 S 3.959339 2.603267 2.601524 3.954282 4.952459 12 C 2.564139 1.499068 2.458005 3.755739 4.287431 13 H 2.865190 2.184145 3.288902 4.494806 4.856396 14 H 2.993497 2.184483 3.170812 4.411310 4.856113 15 C 3.753333 2.455455 1.495969 2.558055 3.821093 16 H 4.492587 3.290082 2.167370 2.826095 4.167444 17 H 4.381287 3.145425 2.166878 2.977946 4.262853 18 O 4.636977 3.421116 3.422359 4.634009 5.592904 19 O 4.972842 3.651220 3.653644 4.974923 6.011822 6 7 8 9 10 6 C 0.000000 7 H 2.164469 0.000000 8 H 3.413748 4.990501 0.000000 9 H 2.157433 4.311633 2.490270 0.000000 10 H 1.089215 2.489161 4.311433 2.482845 0.000000 11 S 4.953826 4.466868 4.458866 5.975124 5.977259 12 C 3.826104 2.814522 4.612909 5.376424 4.717139 13 H 4.198596 2.796429 5.394006 5.928409 4.955341 14 H 4.285267 3.028827 5.271927 5.928277 5.085994 15 C 4.282402 4.611386 2.807874 4.712014 5.371319 16 H 4.839049 5.399148 2.742072 4.918158 5.911379 17 H 4.825881 5.240597 3.023836 5.066161 5.896333 18 O 5.593796 5.075106 5.070490 6.570495 6.571907 19 O 6.010142 5.385281 5.388370 7.021181 7.018813 11 12 13 14 15 11 S 0.000000 12 C 1.779640 0.000000 13 H 2.413510 1.109850 0.000000 14 H 2.425695 1.111656 1.744898 0.000000 15 C 1.777240 2.678948 3.561239 3.348537 0.000000 16 H 2.439925 3.579163 4.299342 4.367917 1.107512 17 H 2.422234 3.330907 4.340653 3.701299 1.114076 18 O 1.444135 2.644873 2.725952 3.487630 2.654289 19 O 1.452333 2.631298 3.305987 2.683170 2.637210 16 17 18 19 16 H 0.000000 17 H 1.746158 0.000000 18 O 2.783881 3.506305 0.000000 19 O 3.335275 2.689635 2.495490 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 1.897190 1.408408 0.022432 2 6 0 0.697312 0.709231 0.111455 3 6 0 0.699232 -0.706615 0.111205 4 6 0 1.897160 -1.405169 0.015054 5 6 0 3.103616 -0.696633 -0.069685 6 6 0 3.103075 0.699684 -0.064858 7 1 0 1.899366 2.496645 0.018445 8 1 0 1.898918 -2.493841 0.006384 9 1 0 4.045300 -1.239657 -0.140277 10 1 0 4.044615 1.243174 -0.132018 11 16 0 -1.800330 -0.005255 -0.056757 12 6 0 -0.660666 1.339494 0.188061 13 1 0 -0.810011 2.134641 -0.571679 14 1 0 -0.837276 1.864386 1.151947 15 6 0 -0.653666 -1.339435 0.195641 16 1 0 -0.769053 -2.164344 -0.534285 17 1 0 -0.809118 -1.836697 1.180390 18 8 0 -2.279067 0.000545 -1.419219 19 8 0 -2.765555 0.002701 1.028391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5259385 0.6783653 0.6036297 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 341.1021022327 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005185 -0.006463 0.000364 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100425378405 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9971 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 0.000339400 -0.002096442 0.000159130 2 6 0.006705215 -0.005579722 -0.000246226 3 6 0.005899384 0.002097158 -0.000323129 4 6 -0.001434818 0.002764567 0.000892188 5 6 -0.000564657 -0.000861922 0.000164533 6 6 -0.000801726 0.000907097 0.000158417 7 1 -0.000164170 -0.000288590 0.000064593 8 1 -0.000282842 0.000097989 0.000068728 9 1 0.000131461 0.000169705 -0.000100981 10 1 0.000014938 -0.000226101 -0.000049775 11 16 0.002745569 -0.001201942 0.007279608 12 6 -0.002336161 0.000366441 -0.002899624 13 1 -0.002694147 -0.000141749 0.000565306 14 1 -0.002187876 0.001356625 -0.000373481 15 6 -0.002371566 0.001831058 0.000329088 16 1 0.000232494 -0.000366078 -0.000813440 17 1 -0.000837058 -0.000667867 -0.001306291 18 8 0.000201633 0.000768798 -0.000383967 19 8 -0.002595073 0.001070977 -0.003184677 ------------------------------------------------------------------- Cartesian Forces: Max 0.007279608 RMS 0.002116442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007155823 RMS 0.001172837 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.44D-03 DEPred=-1.64D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 2.5350D+00 1.6954D+00 Trust test= 8.78D-01 RLast= 5.65D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 -1 1 0 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00486 0.00947 0.01141 0.01410 Eigenvalues --- 0.01828 0.02260 0.02288 0.02696 0.02768 Eigenvalues --- 0.03001 0.03453 0.03684 0.04651 0.04894 Eigenvalues --- 0.05106 0.06058 0.06779 0.07969 0.09284 Eigenvalues --- 0.09523 0.10277 0.10907 0.10917 0.11162 Eigenvalues --- 0.11908 0.14271 0.14544 0.16516 0.16716 Eigenvalues --- 0.17720 0.18989 0.20230 0.22239 0.25887 Eigenvalues --- 0.26537 0.26711 0.27310 0.27682 0.27951 Eigenvalues --- 0.29595 0.30875 0.37169 0.38757 0.42677 Eigenvalues --- 0.45760 0.53211 0.66449 0.70034 0.81797 Eigenvalues --- 1.43147 RFO step: Lambda=-1.28247827D-03 EMin= 1.86628901D-03 Quartic linear search produced a step of 0.13265. Iteration 1 RMS(Cart)= 0.05632573 RMS(Int)= 0.00162108 Iteration 2 RMS(Cart)= 0.00203773 RMS(Int)= 0.00037404 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00037404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62970 0.00107 -0.00059 0.00112 0.00046 2.63015 R2 2.64836 0.00122 -0.00027 -0.00135 -0.00157 2.64679 R3 2.05649 0.00029 -0.00002 0.00046 0.00043 2.05692 R4 2.67556 0.00356 -0.00278 -0.00049 -0.00316 2.67240 R5 2.83283 -0.00716 -0.00091 -0.01065 -0.01155 2.82127 R6 2.62682 0.00284 -0.00148 0.00399 0.00245 2.62927 R7 2.82697 -0.00316 0.00186 -0.01013 -0.00807 2.81890 R8 2.64881 0.00103 -0.00005 -0.00136 -0.00132 2.64749 R9 2.05736 0.00010 -0.00015 -0.00071 -0.00087 2.05650 R10 2.63867 0.00050 0.00026 -0.00086 -0.00047 2.63820 R11 2.05852 -0.00003 -0.00004 0.00031 0.00027 2.05880 R12 2.05832 0.00010 -0.00001 0.00054 0.00053 2.05885 R13 3.36303 0.00133 0.00170 -0.00781 -0.00636 3.35667 R14 3.35850 0.00014 -0.00704 0.00583 -0.00133 3.35717 R15 2.72902 0.00045 0.00052 0.01049 0.01101 2.74003 R16 2.74451 -0.00410 0.00038 -0.01762 -0.01723 2.72728 R17 2.09731 -0.00041 -0.00020 -0.00027 -0.00047 2.09684 R18 2.10073 -0.00159 -0.00028 -0.00127 -0.00155 2.09918 R19 2.09289 0.00023 0.00086 0.00167 0.00253 2.09543 R20 2.10530 -0.00163 0.00269 -0.00572 -0.00303 2.10227 A1 2.08498 -0.00046 -0.00015 -0.00095 -0.00127 2.08371 A2 2.09947 0.00040 -0.00023 0.00161 0.00147 2.10094 A3 2.09873 0.00006 0.00037 -0.00066 -0.00020 2.09854 A4 2.09584 0.00023 -0.00020 0.00058 0.00053 2.09637 A5 2.18110 -0.00088 -0.00040 -0.00536 -0.00507 2.17603 A6 2.00609 0.00065 0.00068 0.00500 0.00469 2.01077 A7 2.09869 -0.00052 0.00146 -0.00005 0.00144 2.10013 A8 2.00620 0.00052 -0.00089 0.01133 0.00956 2.01576 A9 2.17814 0.00000 -0.00048 -0.01092 -0.01087 2.16727 A10 2.08507 -0.00066 -0.00065 -0.00199 -0.00277 2.08230 A11 2.09956 0.00063 0.00006 0.00092 0.00104 2.10060 A12 2.09855 0.00004 0.00059 0.00108 0.00173 2.10029 A13 2.10011 0.00077 -0.00034 0.00165 0.00137 2.10148 A14 2.08977 -0.00060 0.00044 -0.00183 -0.00141 2.08836 A15 2.09330 -0.00017 -0.00010 0.00018 0.00004 2.09334 A16 2.10163 0.00064 -0.00011 0.00078 0.00070 2.10233 A17 2.08898 -0.00054 0.00036 -0.00141 -0.00107 2.08791 A18 2.09258 -0.00011 -0.00025 0.00064 0.00037 2.09295 A19 1.70575 0.00050 0.00051 0.01548 0.01407 1.71982 A20 1.91670 -0.00027 0.00073 0.00303 0.00440 1.92110 A21 1.89513 0.00116 -0.00342 0.01069 0.00765 1.90279 A22 1.92931 -0.00101 0.00002 -0.02253 -0.02220 1.90711 A23 1.90371 0.00006 -0.00102 0.00331 0.00269 1.90640 A24 2.07668 -0.00025 0.00269 -0.00541 -0.00315 2.07352 A25 1.82905 -0.00008 0.00169 0.00119 0.00148 1.83053 A26 1.96940 -0.00125 0.00244 -0.03416 -0.03122 1.93818 A27 1.96790 -0.00141 0.00033 -0.01747 -0.01686 1.95104 A28 1.94016 0.00225 -0.00363 0.03990 0.03665 1.97681 A29 1.95447 0.00034 -0.00119 0.01356 0.01266 1.96713 A30 1.80687 0.00021 0.00023 -0.00189 -0.00281 1.80405 A31 1.83166 -0.00113 0.00359 -0.00673 -0.00421 1.82745 A32 1.94431 -0.00021 -0.00346 -0.00084 -0.00405 1.94026 A33 1.98049 -0.00017 0.00315 -0.01931 -0.01570 1.96479 A34 1.95043 0.00016 0.00369 0.00830 0.01227 1.96270 A35 1.80860 0.00036 -0.00142 0.01364 0.01193 1.82053 A36 3.81215 -0.00130 0.00674 -0.02604 -0.01991 3.79224 A37 2.13625 0.00041 -0.00259 -0.00963 -0.01227 2.12398 D1 -0.00187 0.00002 0.00173 0.00699 0.00867 0.00680 D2 -3.12377 -0.00003 -0.00168 -0.00676 -0.00850 -3.13227 D3 3.13744 0.00004 0.00137 0.00745 0.00881 -3.13693 D4 0.01554 -0.00001 -0.00204 -0.00630 -0.00836 0.00718 D5 0.00575 -0.00002 -0.00111 -0.00430 -0.00539 0.00036 D6 -3.13876 -0.00003 -0.00090 -0.00278 -0.00367 3.14076 D7 -3.13356 -0.00005 -0.00075 -0.00477 -0.00553 -3.13910 D8 0.00511 -0.00005 -0.00055 -0.00325 -0.00381 0.00130 D9 -0.00595 0.00002 -0.00081 -0.00444 -0.00521 -0.01116 D10 -3.12986 -0.00015 -0.00397 -0.02578 -0.02989 3.12343 D11 3.11784 0.00005 0.00225 0.00788 0.01030 3.12815 D12 -0.00607 -0.00012 -0.00091 -0.01347 -0.01438 -0.02045 D13 2.94257 0.00104 0.01349 0.07520 0.08872 3.03129 D14 0.82911 -0.00096 0.01547 0.04487 0.06078 0.88988 D15 -1.21049 0.00059 0.01332 0.08259 0.09553 -1.11496 D16 -0.18023 0.00100 0.01025 0.06212 0.07234 -0.10789 D17 -2.29369 -0.00100 0.01223 0.03179 0.04439 -2.24930 D18 1.94989 0.00055 0.01008 0.06951 0.07914 2.02904 D19 0.00980 -0.00005 -0.00076 -0.00089 -0.00166 0.00814 D20 -3.13263 -0.00007 -0.00006 0.00059 0.00055 -3.13208 D21 3.13187 0.00015 0.00273 0.02293 0.02550 -3.12582 D22 -0.01056 0.00012 0.00343 0.02441 0.02771 0.01715 D23 0.18953 -0.00082 -0.00814 -0.04366 -0.05191 0.13763 D24 -1.92411 -0.00020 -0.01296 -0.04905 -0.06187 -1.98599 D25 -2.93346 -0.00099 -0.01152 -0.06626 -0.07781 -3.01127 D26 1.23608 -0.00037 -0.01634 -0.07164 -0.08778 1.14830 D27 -0.00594 0.00003 0.00141 0.00360 0.00498 -0.00096 D28 3.13639 0.00006 0.00079 0.00400 0.00480 3.14118 D29 3.13649 0.00005 0.00071 0.00212 0.00276 3.13926 D30 -0.00437 0.00008 0.00010 0.00252 0.00258 -0.00179 D31 -0.00187 0.00000 -0.00047 -0.00101 -0.00146 -0.00334 D32 -3.14054 0.00001 -0.00067 -0.00253 -0.00319 3.13946 D33 3.13899 -0.00002 0.00015 -0.00142 -0.00128 3.13771 D34 0.00032 -0.00002 -0.00005 -0.00294 -0.00301 -0.00269 D35 0.25446 -0.00118 -0.01314 -0.07552 -0.08895 0.16551 D36 2.38710 -0.00149 -0.01111 -0.09386 -0.10539 2.28171 D37 -1.88440 0.00040 -0.01395 -0.06272 -0.07654 -1.96094 D38 -1.75566 -0.00020 -0.01362 -0.05863 -0.07224 -1.82790 D39 0.37698 -0.00050 -0.01160 -0.07697 -0.08867 0.28831 D40 2.38866 0.00138 -0.01444 -0.04583 -0.05982 2.32884 D41 2.22979 -0.00057 -0.01506 -0.06222 -0.07757 2.15222 D42 -1.92076 -0.00088 -0.01304 -0.08056 -0.09400 -2.01476 D43 0.09092 0.00101 -0.01588 -0.04942 -0.06515 0.02577 D44 -0.25789 0.00136 0.01256 0.07001 0.08264 -0.17524 D45 -2.39414 0.00095 0.01515 0.07964 0.09492 -2.29922 D46 1.85173 0.00049 0.01251 0.06936 0.08184 1.93357 D47 1.74224 0.00096 0.01362 0.07351 0.08688 1.82912 D48 -0.39401 0.00055 0.01621 0.08314 0.09915 -0.29486 D49 -2.43133 0.00009 0.01357 0.07285 0.08607 -2.34525 D50 -2.22632 -0.00015 0.01641 0.05061 0.06721 -2.15911 D51 1.92062 -0.00056 0.01899 0.06025 0.07948 2.00010 D52 -0.11670 -0.00102 0.01636 0.04996 0.06641 -0.05029 Item Value Threshold Converged? Maximum Force 0.007156 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.233865 0.001800 NO RMS Displacement 0.056348 0.001200 NO Predicted change in Energy=-7.509707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756514 -1.351805 -0.089064 2 6 0 0.452282 -0.665310 -0.157529 3 6 0 0.471681 0.746651 -0.080875 4 6 0 -0.715977 1.459542 0.049920 5 6 0 -1.930061 0.763430 0.114752 6 6 0 -1.949544 -0.630903 0.047776 7 1 0 -0.776017 -2.438756 -0.143266 8 1 0 -0.702262 2.546551 0.100051 9 1 0 -2.863384 1.315955 0.217555 10 1 0 -2.898067 -1.164263 0.100969 11 16 0 2.925539 0.035945 -0.528239 12 6 0 1.788720 -1.312033 -0.314348 13 1 0 1.789209 -2.024854 -1.164701 14 1 0 2.041796 -1.952206 0.557481 15 6 0 1.823543 1.374394 -0.140630 16 1 0 1.866077 2.191219 -0.889323 17 1 0 2.079189 1.870108 0.821923 18 8 0 3.326136 0.133222 -1.918363 19 8 0 3.948800 -0.046223 0.486184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391816 0.000000 3 C 2.431471 1.414173 0.000000 4 C 2.815072 2.433693 1.391350 0.000000 5 C 2.427544 2.791235 2.409755 1.400991 0.000000 6 C 1.400623 2.410830 2.788645 2.427273 1.396077 7 H 1.088476 2.157321 3.421617 3.903543 3.413559 8 H 3.903317 3.422772 2.156506 1.088251 2.165000 9 H 3.413189 3.880688 3.396443 2.158720 1.089470 10 H 2.158132 3.397148 3.878127 3.412986 2.157134 11 S 3.959323 2.597342 2.593580 3.952409 4.951719 12 C 2.555495 1.492954 2.455052 3.753376 4.280304 13 H 2.844415 2.156416 3.254504 4.460076 4.821254 14 H 2.934117 2.166540 3.186940 4.416215 4.831805 15 C 3.753866 2.457851 1.491697 2.548082 3.811566 16 H 4.480113 3.270183 2.164417 2.843331 4.178207 17 H 4.387692 3.167728 2.159000 2.928739 4.218876 18 O 4.713774 3.463701 3.449720 4.687424 5.670831 19 O 4.916852 3.608777 3.611171 4.921158 5.945965 6 7 8 9 10 6 C 0.000000 7 H 2.163791 0.000000 8 H 3.413892 4.991786 0.000000 9 H 2.157356 4.311049 2.489703 0.000000 10 H 1.089495 2.487384 4.311809 2.483199 0.000000 11 S 4.954081 4.469213 4.456325 5.975472 5.979197 12 C 3.817026 2.806537 4.611441 5.369480 4.707473 13 H 4.170308 2.791958 5.357683 5.892220 4.930831 14 H 4.235143 2.944121 5.289415 5.904000 5.023098 15 C 4.277020 4.614957 2.794918 4.700956 5.366260 16 H 4.837509 5.382743 2.775156 4.935490 5.910754 17 H 4.804691 5.258337 2.952143 5.010128 5.873693 18 O 5.681759 5.156907 5.111374 6.653657 6.670973 19 O 5.943443 5.333321 5.338909 6.952233 6.948237 11 12 13 14 15 11 S 0.000000 12 C 1.776275 0.000000 13 H 2.437873 1.109600 0.000000 14 H 2.431571 1.110836 1.742122 0.000000 15 C 1.776536 2.692263 3.550322 3.406062 0.000000 16 H 2.428589 3.550965 4.225755 4.392276 1.108852 17 H 2.429691 3.391388 4.381951 3.831633 1.112473 18 O 1.449961 2.650523 2.754531 3.482577 2.637921 19 O 1.443214 2.628511 3.362177 2.697131 2.632065 16 17 18 19 16 H 0.000000 17 H 1.754107 0.000000 18 O 2.725077 3.475747 0.000000 19 O 3.351999 2.698238 2.490333 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 1.900956 1.406977 0.011055 2 6 0 0.696572 0.711139 0.060252 3 6 0 0.693951 -0.703017 0.066884 4 6 0 1.892122 -1.408081 0.010987 5 6 0 3.101246 -0.702398 -0.041985 6 6 0 3.105257 0.693672 -0.039935 7 1 0 1.908112 2.495429 0.010139 8 1 0 1.890195 -2.496323 0.007140 9 1 0 4.042794 -1.248784 -0.085503 10 1 0 4.050277 1.234396 -0.079334 11 16 0 -1.800202 0.001333 -0.031847 12 6 0 -0.652144 1.349738 0.105701 13 1 0 -0.763358 2.103964 -0.700517 14 1 0 -0.796428 1.942809 1.033820 15 6 0 -0.651545 -1.342228 0.145675 16 1 0 -0.784112 -2.121189 -0.632270 17 1 0 -0.781343 -1.888110 1.106280 18 8 0 -2.372390 -0.031123 -1.363738 19 8 0 -2.687786 0.021331 1.105985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5282657 0.6794359 0.6034141 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 341.2612262008 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004629 -0.004467 0.000865 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101112909058 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9971 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 -0.000492631 -0.002146567 -0.000343351 2 6 0.002578376 -0.003094905 0.000860925 3 6 0.002145594 0.003934365 0.001162170 4 6 -0.001647822 0.001564462 0.000220493 5 6 -0.001115278 0.000044831 -0.000015808 6 6 -0.001344102 0.000233531 0.000213068 7 1 -0.000103282 -0.000134862 -0.000015559 8 1 -0.000220508 0.000217912 0.000190928 9 1 0.000028473 0.000076220 0.000005677 10 1 0.000004228 -0.000089607 -0.000004521 11 16 0.001756785 0.000820448 -0.004382907 12 6 -0.003097077 -0.001795156 -0.001510682 13 1 0.001057434 0.000483642 -0.000638382 14 1 0.000059263 0.001012902 0.000026083 15 6 -0.001466733 0.000423914 -0.000288895 16 1 0.000197081 0.000154976 -0.000028037 17 1 0.000104878 -0.000294905 -0.001234583 18 8 -0.001119918 -0.001069130 0.003219880 19 8 0.002675236 -0.000342074 0.002563501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382907 RMS 0.001471818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004024895 RMS 0.000887062 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -6.88D-04 DEPred=-7.51D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.8512D+00 1.2953D+00 Trust test= 9.16D-01 RLast= 4.32D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 -1 1 0 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00504 0.00950 0.01141 0.01428 Eigenvalues --- 0.01857 0.02262 0.02288 0.02704 0.02811 Eigenvalues --- 0.03002 0.03462 0.04026 0.04614 0.04978 Eigenvalues --- 0.05456 0.06169 0.07028 0.07998 0.09044 Eigenvalues --- 0.09507 0.10339 0.10910 0.10923 0.11167 Eigenvalues --- 0.11939 0.14273 0.14563 0.16569 0.16807 Eigenvalues --- 0.18094 0.19563 0.20696 0.22097 0.25861 Eigenvalues --- 0.26487 0.26713 0.27253 0.27590 0.27947 Eigenvalues --- 0.29887 0.30767 0.38362 0.38579 0.42657 Eigenvalues --- 0.47679 0.53437 0.66448 0.68487 0.82272 Eigenvalues --- 1.40870 RFO step: Lambda=-6.93517287D-04 EMin= 1.34672611D-03 Quartic linear search produced a step of 0.06829. Iteration 1 RMS(Cart)= 0.06118248 RMS(Int)= 0.00182573 Iteration 2 RMS(Cart)= 0.00233025 RMS(Int)= 0.00038662 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00038661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63015 0.00219 0.00003 0.00134 0.00129 2.63144 R2 2.64679 0.00173 -0.00011 0.00295 0.00296 2.64975 R3 2.05692 0.00014 0.00003 0.00023 0.00026 2.05718 R4 2.67240 0.00402 -0.00022 0.00820 0.00798 2.68038 R5 2.82127 -0.00055 -0.00079 0.00376 0.00323 2.82451 R6 2.62927 0.00304 0.00017 0.00194 0.00199 2.63126 R7 2.81890 0.00045 -0.00055 0.00326 0.00260 2.82150 R8 2.64749 0.00142 -0.00009 0.00244 0.00243 2.64992 R9 2.05650 0.00022 -0.00006 0.00073 0.00067 2.05717 R10 2.63820 0.00102 -0.00003 -0.00369 -0.00353 2.63468 R11 2.05880 0.00001 0.00002 0.00019 0.00021 2.05901 R12 2.05885 0.00004 0.00004 -0.00009 -0.00005 2.05879 R13 3.35667 0.00110 -0.00043 0.00061 0.00016 3.35684 R14 3.35717 0.00197 -0.00009 0.00587 0.00551 3.36267 R15 2.74003 -0.00347 0.00075 -0.00816 -0.00741 2.73262 R16 2.72728 0.00372 -0.00118 0.00607 0.00489 2.73217 R17 2.09684 0.00018 -0.00003 0.00147 0.00144 2.09828 R18 2.09918 -0.00055 -0.00011 0.00271 0.00260 2.10178 R19 2.09543 0.00014 0.00017 0.01174 0.01191 2.10734 R20 2.10227 -0.00118 -0.00021 -0.00553 -0.00574 2.09653 A1 2.08371 -0.00013 -0.00009 0.00064 0.00033 2.08404 A2 2.10094 0.00017 0.00010 0.00042 0.00063 2.10157 A3 2.09854 -0.00004 -0.00001 -0.00106 -0.00096 2.09757 A4 2.09637 -0.00009 0.00004 0.00154 0.00158 2.09795 A5 2.17603 0.00007 -0.00035 -0.00560 -0.00516 2.17087 A6 2.01077 0.00002 0.00032 0.00407 0.00358 2.01436 A7 2.10013 -0.00073 0.00010 -0.00569 -0.00544 2.09469 A8 2.01576 -0.00087 0.00065 0.00068 0.00017 2.01593 A9 2.16727 0.00159 -0.00074 0.00498 0.00523 2.17250 A10 2.08230 -0.00001 -0.00019 0.00322 0.00276 2.08506 A11 2.10060 0.00025 0.00007 0.00120 0.00141 2.10201 A12 2.10029 -0.00024 0.00012 -0.00442 -0.00417 2.09612 A13 2.10148 0.00050 0.00009 0.00129 0.00141 2.10289 A14 2.08836 -0.00033 -0.00010 -0.00253 -0.00264 2.08572 A15 2.09334 -0.00017 0.00000 0.00124 0.00123 2.09458 A16 2.10233 0.00046 0.00005 -0.00078 -0.00068 2.10166 A17 2.08791 -0.00031 -0.00007 -0.00140 -0.00150 2.08640 A18 2.09295 -0.00015 0.00003 0.00218 0.00218 2.09512 A19 1.71982 -0.00024 0.00096 0.00809 0.00709 1.72691 A20 1.92110 -0.00095 0.00030 -0.01560 -0.01487 1.90623 A21 1.90279 0.00046 0.00052 0.00295 0.00405 1.90684 A22 1.90711 0.00045 -0.00152 0.00336 0.00236 1.90948 A23 1.90640 0.00024 0.00018 -0.00698 -0.00632 1.90009 A24 2.07352 0.00000 -0.00022 0.00813 0.00759 2.08111 A25 1.83053 0.00068 0.00010 0.00281 0.00172 1.83224 A26 1.93818 0.00078 -0.00213 0.01281 0.01110 1.94928 A27 1.95104 -0.00054 -0.00115 -0.00593 -0.00671 1.94433 A28 1.97681 -0.00095 0.00250 -0.01717 -0.01433 1.96248 A29 1.96713 -0.00062 0.00086 0.00103 0.00221 1.96935 A30 1.80405 0.00061 -0.00019 0.00632 0.00589 1.80994 A31 1.82745 0.00059 -0.00029 0.00559 0.00370 1.83115 A32 1.94026 -0.00003 -0.00028 0.01123 0.01130 1.95156 A33 1.96479 -0.00031 -0.00107 -0.00913 -0.00952 1.95527 A34 1.96270 -0.00059 0.00084 0.00095 0.00215 1.96484 A35 1.82053 0.00020 0.00081 -0.01029 -0.00990 1.81063 A36 3.79224 0.00027 -0.00136 -0.00354 -0.00582 3.78642 A37 2.12398 0.00035 -0.00084 0.00101 0.00021 2.12419 D1 0.00680 -0.00012 0.00059 -0.01271 -0.01217 -0.00537 D2 -3.13227 0.00003 -0.00058 -0.01826 -0.01890 3.13201 D3 -3.13693 -0.00008 0.00060 -0.01123 -0.01065 3.13561 D4 0.00718 0.00008 -0.00057 -0.01677 -0.01738 -0.01020 D5 0.00036 0.00007 -0.00037 -0.00352 -0.00390 -0.00354 D6 3.14076 0.00005 -0.00025 -0.00183 -0.00207 3.13869 D7 -3.13910 0.00003 -0.00038 -0.00500 -0.00542 3.13867 D8 0.00130 0.00000 -0.00026 -0.00331 -0.00358 -0.00229 D9 -0.01116 0.00010 -0.00036 0.02527 0.02493 0.01377 D10 3.12343 0.00037 -0.00204 0.02216 0.02013 -3.13962 D11 3.12815 -0.00004 0.00070 0.03029 0.03106 -3.12397 D12 -0.02045 0.00023 -0.00098 0.02719 0.02627 0.00582 D13 3.03129 0.00021 0.00606 0.04822 0.05431 3.08560 D14 0.88988 0.00049 0.00415 0.06003 0.06434 0.95422 D15 -1.11496 -0.00041 0.00652 0.04790 0.05429 -1.06068 D16 -0.10789 0.00036 0.00494 0.04292 0.04787 -0.06003 D17 -2.24930 0.00064 0.00303 0.05473 0.05790 -2.19140 D18 2.02904 -0.00027 0.00540 0.04260 0.04785 2.07689 D19 0.00814 -0.00001 -0.00011 -0.02107 -0.02120 -0.01306 D20 -3.13208 -0.00002 0.00004 -0.02336 -0.02331 3.12779 D21 -3.12582 -0.00030 0.00174 -0.01765 -0.01592 3.14145 D22 0.01715 -0.00031 0.00189 -0.01994 -0.01803 -0.00088 D23 0.13763 -0.00072 -0.00354 -0.08269 -0.08620 0.05143 D24 -1.98599 -0.00036 -0.00423 -0.09344 -0.09743 -2.08341 D25 -3.01127 -0.00045 -0.00531 -0.08598 -0.09128 -3.10255 D26 1.14830 -0.00009 -0.00599 -0.09673 -0.10251 1.04579 D27 -0.00096 -0.00005 0.00034 0.00477 0.00515 0.00420 D28 3.14118 -0.00002 0.00033 0.00348 0.00385 -3.13816 D29 3.13926 -0.00003 0.00019 0.00706 0.00727 -3.13666 D30 -0.00179 -0.00001 0.00018 0.00577 0.00596 0.00417 D31 -0.00334 0.00001 -0.00010 0.00760 0.00753 0.00419 D32 3.13946 0.00004 -0.00022 0.00591 0.00569 -3.13804 D33 3.13771 -0.00002 -0.00009 0.00889 0.00884 -3.13663 D34 -0.00269 0.00001 -0.00021 0.00720 0.00700 0.00431 D35 0.16551 -0.00069 -0.00607 -0.08046 -0.08660 0.07891 D36 2.28171 0.00018 -0.00720 -0.07266 -0.08004 2.20167 D37 -1.96094 -0.00012 -0.00523 -0.07562 -0.08077 -2.04171 D38 -1.82790 -0.00077 -0.00493 -0.08285 -0.08760 -1.91550 D39 0.28831 0.00010 -0.00606 -0.07505 -0.08104 0.20727 D40 2.32884 -0.00020 -0.00409 -0.07801 -0.08177 2.24707 D41 2.15222 -0.00039 -0.00530 -0.08365 -0.08912 2.06310 D42 -2.01476 0.00048 -0.00642 -0.07585 -0.08256 -2.09732 D43 0.02577 0.00018 -0.00445 -0.07881 -0.08329 -0.05752 D44 -0.17524 0.00078 0.00564 0.09334 0.09920 -0.07604 D45 -2.29922 0.00043 0.00648 0.09233 0.09899 -2.20023 D46 1.93357 0.00080 0.00559 0.11108 0.11658 2.05015 D47 1.82912 -0.00023 0.00593 0.08082 0.08671 1.91583 D48 -0.29486 -0.00058 0.00677 0.07981 0.08650 -0.20836 D49 -2.34525 -0.00022 0.00588 0.09855 0.10409 -2.24117 D50 -2.15911 0.00030 0.00459 0.08867 0.09359 -2.06552 D51 2.00010 -0.00004 0.00543 0.08767 0.09338 2.09348 D52 -0.05029 0.00032 0.00453 0.10641 0.11097 0.06068 Item Value Threshold Converged? Maximum Force 0.004025 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.252748 0.001800 NO RMS Displacement 0.061177 0.001200 NO Predicted change in Energy=-4.156174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759005 -1.350981 -0.102299 2 6 0 0.448707 -0.662177 -0.179953 3 6 0 0.469281 0.753646 -0.097069 4 6 0 -0.718615 1.458431 0.078919 5 6 0 -1.931021 0.758179 0.157043 6 6 0 -1.951668 -0.632827 0.064854 7 1 0 -0.779275 -2.437227 -0.171104 8 1 0 -0.709341 2.544246 0.156271 9 1 0 -2.861277 1.309290 0.291519 10 1 0 -2.898090 -1.169320 0.123152 11 16 0 2.937820 0.029018 -0.477624 12 6 0 1.783306 -1.314503 -0.345306 13 1 0 1.806547 -1.982251 -1.232139 14 1 0 2.009827 -1.996219 0.503793 15 6 0 1.819312 1.383812 -0.194930 16 1 0 1.867377 2.143006 -1.010336 17 1 0 2.071912 1.961307 0.718054 18 8 0 3.438874 0.094367 -1.832506 19 8 0 3.876474 -0.039133 0.619932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392497 0.000000 3 C 2.436836 1.418397 0.000000 4 C 2.815540 2.434468 1.392404 0.000000 5 C 2.426816 2.791789 2.413720 1.402279 0.000000 6 C 1.402188 2.413005 2.794553 2.427752 1.394211 7 H 1.088612 2.158430 3.427251 3.904145 3.412451 8 H 3.904115 3.425678 2.158606 1.088606 2.163917 9 H 3.413456 3.881361 3.398876 2.158343 1.089580 10 H 2.158591 3.398546 3.884004 3.414256 2.156762 11 S 3.963809 2.600393 2.600691 3.965158 4.963879 12 C 2.554159 1.494665 2.462828 3.758821 4.283058 13 H 2.873516 2.166429 3.249891 4.464707 4.838305 14 H 2.906908 2.164318 3.208750 4.422615 4.820501 15 C 3.759706 2.462693 1.493074 2.553749 3.818416 16 H 4.464343 3.251340 2.172337 2.888334 4.208129 17 H 4.433771 3.213080 2.165940 2.906616 4.217313 18 O 4.764959 3.499198 3.502124 4.774822 5.764956 19 O 4.871368 3.574575 3.570932 4.863150 5.880219 6 7 8 9 10 6 C 0.000000 7 H 2.164727 0.000000 8 H 3.412555 4.992709 0.000000 9 H 2.156522 4.311050 2.484801 0.000000 10 H 1.089466 2.486675 4.310718 2.484595 0.000000 11 S 4.963811 4.471366 4.475487 5.988339 5.987887 12 C 3.818762 2.803155 4.621126 5.372335 4.707016 13 H 4.198490 2.831832 5.361580 5.911375 4.962991 14 H 4.212476 2.903285 5.303817 5.890595 4.991623 15 C 4.284229 4.620992 2.804288 4.706389 5.373410 16 H 4.842147 5.356082 2.856823 4.974945 5.913203 17 H 4.831709 5.316670 2.896686 4.994338 5.903868 18 O 5.760793 5.192495 5.211988 6.758655 6.751193 19 O 5.884541 5.296470 5.283798 6.879200 6.886133 11 12 13 14 15 11 S 0.000000 12 C 1.776361 0.000000 13 H 2.427812 1.110360 0.000000 14 H 2.434324 1.112213 1.747849 0.000000 15 C 1.779451 2.702742 3.522264 3.456750 0.000000 16 H 2.428699 3.521889 4.131663 4.409769 1.115156 17 H 2.431704 3.456148 4.407417 3.963809 1.109436 18 O 1.446040 2.633929 2.708740 3.445434 2.639565 19 O 1.445802 2.634313 3.389760 2.707036 2.630720 16 17 18 19 16 H 0.000000 17 H 1.749909 0.000000 18 O 2.709702 3.443749 0.000000 19 O 3.384668 2.695892 2.494748 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 1.900898 1.407641 0.005268 2 6 0 0.697216 0.707868 0.027974 3 6 0 0.696158 -0.710507 0.020151 4 6 0 1.901248 -1.407900 0.006289 5 6 0 3.109571 -0.696665 -0.015767 6 6 0 3.109746 0.697542 -0.018791 7 1 0 1.905534 2.496243 0.005566 8 1 0 1.908554 -2.496459 0.013169 9 1 0 4.052884 -1.241775 -0.029881 10 1 0 4.052723 1.242801 -0.039331 11 16 0 -1.804992 0.001303 -0.014030 12 6 0 -0.651879 1.350117 0.066512 13 1 0 -0.786154 2.072839 -0.765680 14 1 0 -0.779033 1.972764 0.979288 15 6 0 -0.651626 -1.352528 0.043704 16 1 0 -0.792484 -2.058603 -0.807876 17 1 0 -0.788630 -1.990845 0.940716 18 8 0 -2.465087 0.015564 -1.300538 19 8 0 -2.605100 -0.014466 1.190097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5238488 0.6774677 0.6013685 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 341.0253612179 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007970 -0.004505 -0.000292 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101481734777 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9971 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 0.000089107 -0.000712977 -0.000154305 2 6 0.002671206 -0.001816669 -0.000143923 3 6 0.002002272 0.001591061 0.001175793 4 6 -0.000178440 0.000983851 -0.000270634 5 6 -0.000441216 0.001188504 0.000199006 6 6 -0.000340421 -0.001102060 -0.000089955 7 1 -0.000000055 0.000043709 0.000085416 8 1 0.000065182 0.000013446 -0.000221589 9 1 -0.000004126 0.000029293 -0.000011538 10 1 -0.000014762 -0.000039300 0.000051964 11 16 0.000188381 0.000617798 0.001148463 12 6 -0.003378910 -0.000415564 -0.000162473 13 1 -0.000099178 0.000446731 0.000085340 14 1 0.000090472 0.001261889 -0.000680119 15 6 -0.001567144 0.000474884 -0.003137058 16 1 -0.000880305 -0.001900391 0.001816270 17 1 -0.000132884 -0.000487626 0.000121954 18 8 0.000661322 0.000153440 -0.000088358 19 8 0.001269498 -0.000330018 0.000275746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378910 RMS 0.001038061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659785 RMS 0.000569636 Search for a local minimum. Step number 23 out of a maximum of 114 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 22 23 DE= -3.69D-04 DEPred=-4.16D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 2.8512D+00 1.3844D+00 Trust test= 8.87D-01 RLast= 4.61D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 -1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00122 0.00571 0.00951 0.01140 0.01428 Eigenvalues --- 0.01855 0.02261 0.02287 0.02703 0.02815 Eigenvalues --- 0.03001 0.03479 0.03773 0.04802 0.05051 Eigenvalues --- 0.05834 0.06226 0.06963 0.08468 0.08987 Eigenvalues --- 0.09512 0.10300 0.10909 0.10923 0.11176 Eigenvalues --- 0.11889 0.14278 0.14539 0.16349 0.17082 Eigenvalues --- 0.18022 0.19190 0.20656 0.22764 0.25666 Eigenvalues --- 0.26373 0.26712 0.27109 0.27531 0.27940 Eigenvalues --- 0.29488 0.31343 0.38334 0.39080 0.42644 Eigenvalues --- 0.46969 0.53623 0.66428 0.67476 0.81143 Eigenvalues --- 1.39392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-9.05018293D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08282 -0.08282 Iteration 1 RMS(Cart)= 0.04591877 RMS(Int)= 0.00108917 Iteration 2 RMS(Cart)= 0.00134496 RMS(Int)= 0.00027225 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00027225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63144 0.00044 0.00011 0.00085 0.00089 2.63233 R2 2.64975 0.00061 0.00024 0.00084 0.00116 2.65091 R3 2.05718 -0.00005 0.00002 -0.00016 -0.00014 2.05704 R4 2.68038 0.00068 0.00066 0.00653 0.00721 2.68759 R5 2.82451 -0.00249 0.00027 -0.01406 -0.01374 2.81077 R6 2.63126 0.00067 0.00017 0.00138 0.00148 2.63274 R7 2.82150 -0.00219 0.00022 -0.01206 -0.01178 2.80972 R8 2.64992 0.00048 0.00020 0.00096 0.00123 2.65115 R9 2.05717 0.00000 0.00006 -0.00048 -0.00042 2.05674 R10 2.63468 0.00157 -0.00029 0.00275 0.00259 2.63726 R11 2.05901 0.00002 0.00002 -0.00028 -0.00026 2.05875 R12 2.05879 0.00003 0.00000 -0.00005 -0.00006 2.05874 R13 3.35684 0.00086 0.00001 0.00583 0.00573 3.36257 R14 3.36267 0.00016 0.00046 -0.00295 -0.00260 3.36007 R15 2.73262 0.00032 -0.00061 0.00197 0.00136 2.73397 R16 2.73217 0.00105 0.00041 0.00824 0.00864 2.74081 R17 2.09828 -0.00034 0.00012 0.00048 0.00060 2.09888 R18 2.10178 -0.00127 0.00022 -0.00379 -0.00358 2.09820 R19 2.10734 -0.00266 0.00099 -0.01861 -0.01762 2.08972 R20 2.09653 -0.00018 -0.00048 0.00480 0.00432 2.10085 A1 2.08404 -0.00012 0.00003 -0.00057 -0.00070 2.08334 A2 2.10157 0.00007 0.00005 0.00095 0.00108 2.10265 A3 2.09757 0.00005 -0.00008 -0.00038 -0.00038 2.09719 A4 2.09795 -0.00002 0.00013 -0.00097 -0.00077 2.09718 A5 2.17087 0.00008 -0.00043 0.00220 0.00238 2.17325 A6 2.01436 -0.00007 0.00030 -0.00123 -0.00161 2.01275 A7 2.09469 0.00040 -0.00045 0.00133 0.00093 2.09562 A8 2.01593 -0.00023 0.00001 -0.00228 -0.00294 2.01299 A9 2.17250 -0.00016 0.00043 0.00105 0.00207 2.17457 A10 2.08506 -0.00025 0.00023 -0.00159 -0.00152 2.08353 A11 2.10201 0.00004 0.00012 0.00110 0.00130 2.10331 A12 2.09612 0.00022 -0.00035 0.00049 0.00022 2.09634 A13 2.10289 -0.00011 0.00012 0.00069 0.00084 2.10373 A14 2.08572 0.00003 -0.00022 -0.00055 -0.00079 2.08493 A15 2.09458 0.00008 0.00010 -0.00014 -0.00005 2.09452 A16 2.10166 0.00010 -0.00006 0.00132 0.00130 2.10296 A17 2.08640 -0.00007 -0.00012 -0.00098 -0.00112 2.08529 A18 2.09512 -0.00003 0.00018 -0.00034 -0.00018 2.09494 A19 1.72691 -0.00132 0.00059 -0.00728 -0.00809 1.71882 A20 1.90623 0.00038 -0.00123 0.00842 0.00760 1.91382 A21 1.90684 0.00051 0.00034 -0.00181 -0.00113 1.90571 A22 1.90948 0.00016 0.00020 0.00026 0.00088 1.91035 A23 1.90009 0.00091 -0.00052 0.01484 0.01463 1.91471 A24 2.08111 -0.00074 0.00063 -0.01331 -0.01292 2.06819 A25 1.83224 0.00075 0.00014 0.00837 0.00742 1.83967 A26 1.94928 -0.00026 0.00092 -0.00186 -0.00061 1.94867 A27 1.94433 -0.00011 -0.00056 0.00122 0.00108 1.94541 A28 1.96248 -0.00011 -0.00119 -0.00823 -0.00905 1.95343 A29 1.96935 -0.00073 0.00018 -0.01255 -0.01214 1.95721 A30 1.80994 0.00040 0.00049 0.01235 0.01263 1.82257 A31 1.83115 0.00090 0.00031 0.01002 0.00940 1.84055 A32 1.95156 -0.00052 0.00094 -0.00549 -0.00422 1.94734 A33 1.95527 0.00009 -0.00079 0.00865 0.00829 1.96356 A34 1.96484 -0.00034 0.00018 -0.00387 -0.00356 1.96128 A35 1.81063 0.00038 -0.00082 -0.00387 -0.00485 1.80578 A36 3.78642 0.00100 -0.00048 0.01867 0.01769 3.80411 A37 2.12419 -0.00009 0.00002 0.00408 0.00406 2.12825 D1 -0.00537 0.00007 -0.00101 0.00784 0.00681 0.00144 D2 3.13201 0.00016 -0.00157 0.00907 0.00753 3.13954 D3 3.13561 0.00007 -0.00088 0.00993 0.00902 -3.13856 D4 -0.01020 0.00017 -0.00144 0.01116 0.00975 -0.00045 D5 -0.00354 0.00008 -0.00032 0.00484 0.00453 0.00099 D6 3.13869 0.00002 -0.00017 0.00354 0.00337 -3.14112 D7 3.13867 0.00007 -0.00045 0.00276 0.00232 3.14099 D8 -0.00229 0.00002 -0.00030 0.00146 0.00116 -0.00112 D9 0.01377 -0.00022 0.00206 -0.01818 -0.01612 -0.00235 D10 -3.13962 -0.00001 0.00167 -0.00877 -0.00707 3.13650 D11 -3.12397 -0.00030 0.00257 -0.01931 -0.01679 -3.14077 D12 0.00582 -0.00010 0.00218 -0.00991 -0.00774 -0.00192 D13 3.08560 0.00021 0.00450 0.05640 0.06097 -3.13661 D14 0.95422 0.00001 0.00533 0.06212 0.06760 1.02182 D15 -1.06068 -0.00026 0.00450 0.04716 0.05155 -1.00912 D16 -0.06003 0.00030 0.00396 0.05758 0.06167 0.00164 D17 -2.19140 0.00010 0.00479 0.06330 0.06829 -2.12311 D18 2.07689 -0.00017 0.00396 0.04834 0.05225 2.12913 D19 -0.01306 0.00022 -0.00176 0.01561 0.01388 0.00082 D20 3.12779 0.00023 -0.00193 0.01702 0.01511 -3.14028 D21 3.14145 -0.00001 -0.00132 0.00534 0.00397 -3.13776 D22 -0.00088 0.00000 -0.00149 0.00674 0.00520 0.00432 D23 0.05143 -0.00015 -0.00714 -0.04289 -0.05027 0.00116 D24 -2.08341 -0.00003 -0.00807 -0.04149 -0.04955 -2.13296 D25 -3.10255 0.00007 -0.00756 -0.03301 -0.04076 3.13987 D26 1.04579 0.00019 -0.00849 -0.03161 -0.04004 1.00575 D27 0.00420 -0.00008 0.00043 -0.00299 -0.00258 0.00161 D28 -3.13816 -0.00005 0.00032 -0.00140 -0.00109 -3.13925 D29 -3.13666 -0.00009 0.00060 -0.00439 -0.00381 -3.14047 D30 0.00417 -0.00006 0.00049 -0.00280 -0.00232 0.00185 D31 0.00419 -0.00007 0.00062 -0.00736 -0.00674 -0.00254 D32 -3.13804 -0.00001 0.00047 -0.00605 -0.00557 3.13957 D33 -3.13663 -0.00010 0.00073 -0.00896 -0.00824 3.13831 D34 0.00431 -0.00004 0.00058 -0.00765 -0.00707 -0.00276 D35 0.07891 -0.00040 -0.00717 -0.07261 -0.07972 -0.00081 D36 2.20167 -0.00028 -0.00663 -0.07412 -0.08082 2.12086 D37 -2.04171 -0.00034 -0.00669 -0.07242 -0.07894 -2.12065 D38 -1.91550 -0.00010 -0.00725 -0.07238 -0.07948 -1.99498 D39 0.20727 0.00002 -0.00671 -0.07389 -0.08058 0.12669 D40 2.24707 -0.00004 -0.00677 -0.07220 -0.07871 2.16836 D41 2.06310 0.00018 -0.00738 -0.06003 -0.06752 1.99558 D42 -2.09732 0.00030 -0.00684 -0.06155 -0.06862 -2.16594 D43 -0.05752 0.00024 -0.00690 -0.05985 -0.06674 -0.12427 D44 -0.07604 0.00035 0.00822 0.06774 0.07590 -0.00014 D45 -2.20023 0.00043 0.00820 0.06366 0.07184 -2.12839 D46 2.05015 0.00012 0.00965 0.06536 0.07484 2.12499 D47 1.91583 0.00022 0.00718 0.07386 0.08093 1.99676 D48 -0.20836 0.00031 0.00716 0.06978 0.07686 -0.13150 D49 -2.24117 -0.00001 0.00862 0.07148 0.07987 -2.16130 D50 -2.06552 0.00008 0.00775 0.06816 0.07607 -1.98945 D51 2.09348 0.00016 0.00773 0.06408 0.07200 2.16549 D52 0.06068 -0.00016 0.00919 0.06578 0.07501 0.13568 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.193325 0.001800 NO RMS Displacement 0.045864 0.001200 NO Predicted change in Energy=-2.081650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758502 -1.354038 -0.088587 2 6 0 0.447417 -0.664456 -0.191545 3 6 0 0.468115 0.755162 -0.108239 4 6 0 -0.719060 1.461131 0.073941 5 6 0 -1.929122 0.758421 0.174739 6 6 0 -1.948676 -0.634790 0.095844 7 1 0 -0.779918 -2.440697 -0.148811 8 1 0 -0.711669 2.547634 0.137453 9 1 0 -2.858502 1.309291 0.315009 10 1 0 -2.892796 -1.172298 0.177042 11 16 0 2.946478 0.027204 -0.438585 12 6 0 1.773468 -1.309753 -0.385264 13 1 0 1.799916 -1.921832 -1.311692 14 1 0 1.997344 -2.030618 0.429010 15 6 0 1.812333 1.379815 -0.224796 16 1 0 1.854930 2.103850 -1.059554 17 1 0 2.054458 1.998177 0.666792 18 8 0 3.541177 0.100542 -1.755423 19 8 0 3.823753 -0.062081 0.712937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392969 0.000000 3 C 2.440021 1.422211 0.000000 4 C 2.820133 2.439113 1.393186 0.000000 5 C 2.429439 2.794043 2.413883 1.402930 0.000000 6 C 1.402799 2.413448 2.795442 2.430087 1.395580 7 H 1.088537 2.159446 3.431144 3.908655 3.414631 8 H 3.908495 3.430633 2.159910 1.088382 2.164455 9 H 3.415584 3.883474 3.398909 2.158329 1.089441 10 H 2.158425 3.398644 3.884870 3.416242 2.157858 11 S 3.969535 2.604751 2.604100 3.969257 4.968130 12 C 2.549677 1.487397 2.458570 3.755179 4.277864 13 H 2.892036 2.159856 3.223087 4.439556 4.826898 14 H 2.884502 2.157258 3.223003 4.438157 4.822916 15 C 3.755223 2.458282 1.486842 2.550256 3.813692 16 H 4.441823 3.224601 2.155739 2.885016 4.201512 17 H 4.440799 3.226289 2.159223 2.886572 4.200955 18 O 4.835430 3.549970 3.547598 4.831914 5.838021 19 O 4.827904 3.546913 3.550003 4.833802 5.835962 6 7 8 9 10 6 C 0.000000 7 H 2.164983 0.000000 8 H 3.414636 4.997004 0.000000 9 H 2.157607 4.312546 2.484736 0.000000 10 H 1.089436 2.485814 4.312398 2.485658 0.000000 11 S 4.968539 4.478898 4.479557 5.992449 5.992906 12 C 3.813318 2.802628 4.618287 5.367022 4.702032 13 H 4.205897 2.876987 5.327683 5.898065 4.979927 14 H 4.198858 2.866222 5.327678 5.894678 4.971285 15 C 4.278625 4.617559 2.804570 4.702453 5.367774 16 H 4.827267 5.331490 2.866566 4.973649 5.899425 17 H 4.825307 5.329400 2.869418 4.973480 5.896363 18 O 5.840067 5.264120 5.259081 6.834007 6.837437 19 O 5.833501 5.253019 5.264204 6.833121 6.828748 11 12 13 14 15 11 S 0.000000 12 C 1.779396 0.000000 13 H 2.423976 1.110680 0.000000 14 H 2.426563 1.110319 1.755237 0.000000 15 C 1.778075 2.694632 3.475971 3.477463 0.000000 16 H 2.426838 3.480516 4.033945 4.396582 1.105831 17 H 2.429464 3.482554 4.398370 4.036211 1.111722 18 O 1.446757 2.644062 2.705344 3.420089 2.639746 19 O 1.450375 2.639394 3.413754 2.700282 2.646549 16 17 18 19 16 H 0.000000 17 H 1.741048 0.000000 18 O 2.709411 3.417378 0.000000 19 O 3.421878 2.716100 2.489798 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 1.903712 1.410237 -0.002578 2 6 0 0.699134 0.710701 -0.004806 3 6 0 0.698760 -0.711505 -0.001352 4 6 0 1.904253 -1.409893 0.001437 5 6 0 3.112598 -0.697072 0.001798 6 6 0 3.112544 0.698508 0.001333 7 1 0 1.909945 2.498756 -0.002353 8 1 0 1.912331 -2.498245 0.002860 9 1 0 4.056032 -1.241878 0.001755 10 1 0 4.055701 1.243779 0.003529 11 16 0 -1.806518 -0.000930 -0.000462 12 6 0 -0.645183 1.347222 -0.006460 13 1 0 -0.783694 2.009965 -0.886912 14 1 0 -0.778186 2.017980 0.868298 15 6 0 -0.645237 -1.347394 0.002660 16 1 0 -0.779250 -2.023899 -0.861772 17 1 0 -0.777473 -2.018215 0.879266 18 8 0 -2.549737 -0.008475 -1.241700 19 8 0 -2.544588 0.011201 1.248015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5285376 0.6753658 0.5995976 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 340.9167334442 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004562 -0.003661 -0.000104 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101577509732 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9971 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 0.000129273 0.000426922 0.000078456 2 6 -0.001812043 0.002510904 0.000429096 3 6 -0.002608236 -0.002923485 0.000344076 4 6 0.000151975 -0.000535493 -0.000151154 5 6 0.000051109 -0.000109706 -0.000071688 6 6 0.000060994 0.000195847 -0.000104170 7 1 0.000058804 0.000091139 -0.000067343 8 1 0.000123827 -0.000032813 0.000007379 9 1 -0.000028801 -0.000053896 0.000083406 10 1 -0.000030825 0.000071874 -0.000001009 11 16 0.003033125 -0.000811897 0.002499788 12 6 0.001938126 -0.000791281 -0.000873101 13 1 -0.000213578 -0.000317179 0.000450209 14 1 0.000130987 -0.000249721 -0.000282501 15 6 0.002037983 0.001375301 0.001958089 16 1 0.000218370 0.001120275 -0.002058845 17 1 0.000016553 -0.000640892 -0.000012845 18 8 -0.000752644 -0.000049379 0.000174165 19 8 -0.002505000 0.000723480 -0.002402009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033125 RMS 0.001159706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003466784 RMS 0.000572277 Search for a local minimum. Step number 24 out of a maximum of 114 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 23 24 DE= -9.58D-05 DEPred=-2.08D-04 R= 4.60D-01 Trust test= 4.60D-01 RLast= 3.72D-01 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 -1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00114 0.00572 0.00952 0.01141 0.01427 Eigenvalues --- 0.01824 0.02263 0.02288 0.02706 0.02827 Eigenvalues --- 0.03003 0.03490 0.03962 0.04800 0.05320 Eigenvalues --- 0.05842 0.06426 0.07126 0.08905 0.09023 Eigenvalues --- 0.09445 0.10257 0.10909 0.10925 0.11170 Eigenvalues --- 0.11881 0.14274 0.14533 0.16315 0.17083 Eigenvalues --- 0.18143 0.20364 0.21095 0.23570 0.25497 Eigenvalues --- 0.26344 0.26764 0.27102 0.27582 0.27936 Eigenvalues --- 0.29673 0.31801 0.38519 0.39501 0.44928 Eigenvalues --- 0.49174 0.53676 0.66425 0.67695 0.80960 Eigenvalues --- 1.39492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-6.29310301D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64426 0.41330 -0.05756 Iteration 1 RMS(Cart)= 0.00386535 RMS(Int)= 0.00004011 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00003699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 -0.00027 -0.00024 0.00051 0.00027 2.63260 R2 2.65091 -0.00011 -0.00024 -0.00027 -0.00052 2.65039 R3 2.05704 -0.00009 0.00007 -0.00026 -0.00020 2.05684 R4 2.68759 -0.00162 -0.00210 -0.00478 -0.00688 2.68071 R5 2.81077 0.00221 0.00507 0.00039 0.00548 2.81625 R6 2.63274 -0.00044 -0.00041 0.00143 0.00103 2.63377 R7 2.80972 0.00250 0.00434 0.00227 0.00657 2.81630 R8 2.65115 -0.00026 -0.00030 -0.00045 -0.00075 2.65040 R9 2.05674 -0.00003 0.00019 -0.00011 0.00008 2.05683 R10 2.63726 -0.00052 -0.00112 0.00213 0.00099 2.63825 R11 2.05875 0.00001 0.00010 -0.00022 -0.00011 2.05863 R12 2.05874 -0.00001 0.00002 -0.00010 -0.00009 2.05865 R13 3.36257 0.00015 -0.00203 0.00060 -0.00140 3.36117 R14 3.36007 0.00011 0.00124 0.00124 0.00248 3.36255 R15 2.73397 -0.00047 -0.00091 0.00040 -0.00051 2.73347 R16 2.74081 -0.00347 -0.00279 -0.00426 -0.00705 2.73376 R17 2.09888 -0.00021 -0.00013 -0.00100 -0.00113 2.09775 R18 2.09820 -0.00002 0.00142 -0.00196 -0.00054 2.09766 R19 2.08972 0.00230 0.00695 0.00182 0.00878 2.09850 R20 2.10085 -0.00036 -0.00187 -0.00121 -0.00307 2.09778 A1 2.08334 0.00021 0.00027 0.00023 0.00053 2.08387 A2 2.10265 -0.00017 -0.00035 -0.00056 -0.00092 2.10173 A3 2.09719 -0.00004 0.00008 0.00033 0.00039 2.09759 A4 2.09718 -0.00013 0.00036 -0.00017 0.00018 2.09736 A5 2.17325 -0.00011 -0.00114 -0.00079 -0.00202 2.17122 A6 2.01275 0.00024 0.00078 0.00097 0.00185 2.01460 A7 2.09562 0.00020 -0.00064 0.00143 0.00080 2.09643 A8 2.01299 0.00005 0.00106 0.00016 0.00128 2.01427 A9 2.17457 -0.00025 -0.00044 -0.00159 -0.00208 2.17249 A10 2.08353 0.00021 0.00070 -0.00032 0.00040 2.08393 A11 2.10331 -0.00023 -0.00038 -0.00135 -0.00174 2.10157 A12 2.09634 0.00002 -0.00032 0.00167 0.00134 2.09769 A13 2.10373 -0.00030 -0.00022 -0.00109 -0.00131 2.10242 A14 2.08493 0.00021 0.00013 0.00139 0.00152 2.08645 A15 2.09452 0.00008 0.00009 -0.00030 -0.00021 2.09432 A16 2.10296 -0.00019 -0.00050 -0.00008 -0.00059 2.10237 A17 2.08529 0.00017 0.00031 0.00091 0.00122 2.08650 A18 2.09494 0.00002 0.00019 -0.00082 -0.00063 2.09431 A19 1.71882 0.00043 0.00328 -0.00097 0.00247 1.72129 A20 1.91382 -0.00037 -0.00356 -0.00078 -0.00440 1.90942 A21 1.90571 0.00017 0.00063 0.00193 0.00254 1.90825 A22 1.91035 -0.00025 -0.00018 -0.00164 -0.00188 1.90848 A23 1.91471 -0.00051 -0.00557 -0.00016 -0.00576 1.90895 A24 2.06819 0.00051 0.00503 0.00123 0.00628 2.07448 A25 1.83967 -0.00036 -0.00254 0.00010 -0.00226 1.83740 A26 1.94867 0.00006 0.00085 -0.00245 -0.00164 1.94703 A27 1.94541 0.00014 -0.00077 0.00241 0.00156 1.94697 A28 1.95343 0.00040 0.00239 0.00380 0.00613 1.95956 A29 1.95721 0.00011 0.00445 -0.00338 0.00104 1.95825 A30 1.82257 -0.00033 -0.00415 -0.00049 -0.00460 1.81797 A31 1.84055 -0.00035 -0.00313 -0.00028 -0.00334 1.83721 A32 1.94734 0.00020 0.00215 -0.00003 0.00206 1.94941 A33 1.96356 -0.00020 -0.00350 -0.00289 -0.00642 1.95714 A34 1.96128 -0.00016 0.00139 -0.00067 0.00073 1.96201 A35 1.80578 0.00033 0.00115 0.00647 0.00762 1.81340 A36 3.80411 -0.00056 -0.00663 -0.00317 -0.00976 3.79435 A37 2.12825 -0.00010 -0.00143 -0.00523 -0.00665 2.12160 D1 0.00144 0.00001 -0.00312 0.00322 0.00011 0.00155 D2 3.13954 -0.00001 -0.00377 0.00586 0.00209 -3.14156 D3 -3.13856 -0.00003 -0.00382 0.00233 -0.00149 -3.14004 D4 -0.00045 -0.00005 -0.00447 0.00497 0.00049 0.00004 D5 0.00099 -0.00004 -0.00184 0.00005 -0.00179 -0.00080 D6 -3.14112 -0.00001 -0.00132 0.00023 -0.00109 3.14097 D7 3.14099 0.00000 -0.00114 0.00094 -0.00020 3.14079 D8 -0.00112 0.00003 -0.00062 0.00112 0.00050 -0.00062 D9 -0.00235 0.00002 0.00717 -0.00577 0.00140 -0.00095 D10 3.13650 0.00006 0.00367 -0.00117 0.00250 3.13899 D11 -3.14077 0.00004 0.00776 -0.00818 -0.00040 -3.14116 D12 -0.00192 0.00008 0.00426 -0.00357 0.00070 -0.00122 D13 -3.13661 0.00003 -0.01857 0.01454 -0.00405 -3.14066 D14 1.02182 -0.00026 -0.02034 0.01124 -0.00913 1.01269 D15 -1.00912 0.00002 -0.01521 0.01187 -0.00333 -1.01246 D16 0.00164 0.00001 -0.01918 0.01706 -0.00216 -0.00052 D17 -2.12311 -0.00028 -0.02096 0.01376 -0.00724 -2.13035 D18 2.12913 -0.00001 -0.01583 0.01439 -0.00144 2.12769 D19 0.00082 -0.00001 -0.00616 0.00495 -0.00122 -0.00040 D20 -3.14028 -0.00002 -0.00672 0.00541 -0.00131 3.14159 D21 -3.13776 -0.00006 -0.00233 -0.00012 -0.00242 -3.14019 D22 0.00432 -0.00007 -0.00289 0.00035 -0.00251 0.00181 D23 0.00116 -0.00013 0.01292 -0.01186 0.00114 0.00230 D24 -2.13296 0.00018 0.01202 -0.01084 0.00121 -2.13175 D25 3.13987 -0.00008 0.00925 -0.00701 0.00229 -3.14103 D26 1.00575 0.00023 0.00834 -0.00599 0.00236 1.00811 D27 0.00161 -0.00002 0.00122 -0.00169 -0.00046 0.00115 D28 -3.13925 -0.00003 0.00061 -0.00199 -0.00137 -3.14062 D29 -3.14047 -0.00001 0.00177 -0.00215 -0.00037 -3.14084 D30 0.00185 -0.00003 0.00117 -0.00246 -0.00129 0.00057 D31 -0.00254 0.00004 0.00283 -0.00084 0.00199 -0.00055 D32 3.13957 0.00001 0.00231 -0.00102 0.00129 3.14086 D33 3.13831 0.00006 0.00344 -0.00054 0.00291 3.14122 D34 -0.00276 0.00003 0.00292 -0.00071 0.00221 -0.00055 D35 -0.00081 -0.00008 0.02337 -0.02090 0.00246 0.00165 D36 2.12086 0.00000 0.02414 -0.02165 0.00250 2.12335 D37 -2.12065 -0.00008 0.02343 -0.02197 0.00142 -2.11923 D38 -1.99498 0.00012 0.02323 -0.01838 0.00484 -1.99014 D39 0.12669 0.00020 0.02400 -0.01912 0.00488 0.13156 D40 2.16836 0.00012 0.02329 -0.01945 0.00380 2.17216 D41 1.99558 -0.00040 0.01889 -0.02089 -0.00199 1.99359 D42 -2.16594 -0.00032 0.01966 -0.02164 -0.00195 -2.16789 D43 -0.12427 -0.00040 0.01895 -0.02197 -0.00303 -0.12729 D44 -0.00014 0.00012 -0.02129 0.01914 -0.00211 -0.00225 D45 -2.12839 0.00022 -0.01986 0.02437 0.00454 -2.12385 D46 2.12499 0.00004 -0.01991 0.01852 -0.00135 2.12364 D47 1.99676 -0.00017 -0.02380 0.01730 -0.00648 1.99028 D48 -0.13150 -0.00007 -0.02237 0.02253 0.00017 -0.13132 D49 -2.16130 -0.00025 -0.02242 0.01668 -0.00571 -2.16701 D50 -1.98945 -0.00010 -0.02167 0.01749 -0.00419 -1.99364 D51 2.16549 0.00000 -0.02024 0.02272 0.00246 2.16795 D52 0.13568 -0.00018 -0.02030 0.01688 -0.00343 0.13225 Item Value Threshold Converged? Maximum Force 0.003467 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.016866 0.001800 NO RMS Displacement 0.003867 0.001200 NO Predicted change in Energy=-6.446403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758123 -1.352652 -0.089592 2 6 0 0.447831 -0.662365 -0.189312 3 6 0 0.467881 0.753564 -0.105151 4 6 0 -0.719605 1.460196 0.076599 5 6 0 -1.930149 0.758706 0.174518 6 6 0 -1.949206 -0.634856 0.092512 7 1 0 -0.778065 -2.439101 -0.152168 8 1 0 -0.709778 2.546622 0.141824 9 1 0 -2.859831 1.308722 0.315686 10 1 0 -2.893706 -1.172120 0.170219 11 16 0 2.946653 0.026874 -0.438624 12 6 0 1.775602 -1.310734 -0.383290 13 1 0 1.797416 -1.927512 -1.305995 14 1 0 2.000261 -2.031449 0.430512 15 6 0 1.814157 1.382079 -0.221624 16 1 0 1.857642 2.102898 -1.065239 17 1 0 2.057558 1.998678 0.668809 18 8 0 3.532252 0.098500 -1.759333 19 8 0 3.822354 -0.055385 0.709922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393114 0.000000 3 C 2.437103 1.418570 0.000000 4 C 2.818016 2.436983 1.393730 0.000000 5 C 2.429245 2.794031 2.414288 1.402530 0.000000 6 C 1.402523 2.413705 2.794475 2.429283 1.396103 7 H 1.088433 2.158933 3.427492 3.906440 3.414673 8 H 3.906434 3.427435 2.159382 1.088426 2.164952 9 H 3.415309 3.883405 3.399848 2.158859 1.089382 10 H 2.158890 3.399262 3.883858 3.415343 2.157904 11 S 3.968663 2.604097 2.604534 3.970053 4.969379 12 C 2.551035 1.490297 2.459436 3.757075 4.280925 13 H 2.888059 2.160777 3.224572 4.441119 4.827259 14 H 2.887899 2.160697 3.223573 4.440103 4.826865 15 C 3.756702 2.459195 1.490321 2.552448 3.816458 16 H 4.442402 3.225134 2.161922 2.891204 4.206091 17 H 4.442369 3.226258 2.162498 2.890210 4.205194 18 O 4.827131 3.543661 3.543417 4.827334 5.832107 19 O 4.827308 3.544637 3.545594 4.829853 5.834440 6 7 8 9 10 6 C 0.000000 7 H 2.164889 0.000000 8 H 3.414735 4.994850 0.000000 9 H 2.157901 4.312634 2.487036 0.000000 10 H 1.089390 2.486989 4.312701 2.485333 0.000000 11 S 4.968846 4.476228 4.478342 5.993945 5.993169 12 C 3.815416 2.801400 4.618664 5.370042 4.704043 13 H 4.202852 2.868125 5.329173 5.898560 4.975586 14 H 4.202738 2.867890 5.327888 5.898340 4.975652 15 C 4.281309 4.617992 2.803303 4.705342 5.370423 16 H 4.829884 5.330141 2.871504 4.979178 5.901474 17 H 4.829263 5.329976 2.869862 4.978097 5.900641 18 O 5.832112 5.253687 5.253810 6.828548 6.828659 19 O 5.833343 5.252538 5.256748 6.831384 6.829630 11 12 13 14 15 11 S 0.000000 12 C 1.778656 0.000000 13 H 2.427489 1.110080 0.000000 14 H 2.426468 1.110034 1.751401 0.000000 15 C 1.779387 2.697936 3.482748 3.480242 0.000000 16 H 2.426617 3.482049 4.038044 4.398913 1.110476 17 H 2.430002 3.484052 4.402556 4.037572 1.110095 18 O 1.446488 2.639177 2.705531 3.417469 2.638934 19 O 1.446643 2.638221 3.416015 2.702392 2.639495 16 17 18 19 16 H 0.000000 17 H 1.748643 0.000000 18 O 2.702535 3.417788 0.000000 19 O 3.416061 2.708388 2.490995 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 1.902862 1.408973 0.000081 2 6 0 0.698492 0.708789 -0.000710 3 6 0 0.698556 -0.709781 0.000100 4 6 0 1.904174 -1.409043 0.000545 5 6 0 3.112812 -0.697506 -0.000308 6 6 0 3.112175 0.698597 -0.000208 7 1 0 1.907573 2.497395 0.000917 8 1 0 1.909817 -2.497455 0.001167 9 1 0 4.056536 -1.241691 -0.000880 10 1 0 4.055413 1.243642 -0.000180 11 16 0 -1.807344 0.000195 -0.000208 12 6 0 -0.647459 1.348633 -0.000548 13 1 0 -0.780879 2.018192 -0.875858 14 1 0 -0.781123 2.017044 0.875543 15 6 0 -0.647574 -1.349302 0.002635 16 1 0 -0.783694 -2.019849 -0.872005 17 1 0 -0.781317 -2.020528 0.876637 18 8 0 -2.542045 -0.001963 -1.246216 19 8 0 -2.544087 0.002460 1.244774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279524 0.6758309 0.6000108 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 340.9581814858 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001412 0.000192 0.000011 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641696692 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9971 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 -0.000472978 0.000072584 -0.000001185 2 6 -0.000054095 -0.000335905 0.000083638 3 6 -0.000403706 0.000639259 0.000272215 4 6 0.000082869 -0.000276003 -0.000102114 5 6 0.000303472 -0.000123303 -0.000039091 6 6 0.000226670 0.000138799 -0.000009654 7 1 -0.000003814 0.000010620 -0.000020242 8 1 0.000012159 -0.000037257 0.000005376 9 1 0.000012826 -0.000006160 0.000011386 10 1 0.000015018 0.000008374 -0.000001635 11 16 0.000326329 0.000231332 0.000324931 12 6 0.000087812 -0.000336032 -0.000096645 13 1 0.000012454 -0.000031289 0.000080392 14 1 -0.000032305 -0.000102256 -0.000057144 15 6 0.000203876 0.000541004 -0.000443784 16 1 -0.000173031 -0.000110810 0.000086852 17 1 -0.000064695 -0.000312880 0.000032265 18 8 -0.000023323 -0.000003949 0.000005376 19 8 -0.000055539 0.000033873 -0.000130937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639259 RMS 0.000205076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450659 RMS 0.000108133 Search for a local minimum. Step number 25 out of a maximum of 114 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 23 24 25 DE= -6.42D-05 DEPred=-6.45D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.8512D+00 1.0399D-01 Trust test= 9.96D-01 RLast= 3.47D-02 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00116 0.00573 0.00953 0.01140 0.01422 Eigenvalues --- 0.01799 0.02264 0.02288 0.02706 0.02785 Eigenvalues --- 0.03005 0.03489 0.03967 0.04800 0.05254 Eigenvalues --- 0.05835 0.06487 0.07411 0.08824 0.08983 Eigenvalues --- 0.09449 0.10282 0.10910 0.10936 0.11196 Eigenvalues --- 0.11843 0.14280 0.14546 0.16126 0.17090 Eigenvalues --- 0.18092 0.19891 0.21905 0.23641 0.25282 Eigenvalues --- 0.26352 0.26754 0.27109 0.27579 0.27937 Eigenvalues --- 0.29792 0.31704 0.38919 0.39513 0.45053 Eigenvalues --- 0.48550 0.53908 0.66428 0.67451 0.80947 Eigenvalues --- 1.39413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-2.33842406D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96284 0.01851 0.02206 -0.00341 Iteration 1 RMS(Cart)= 0.00105482 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 0.00017 -0.00002 -0.00037 -0.00039 2.63222 R2 2.65039 -0.00027 0.00001 -0.00012 -0.00011 2.65027 R3 2.05684 -0.00001 0.00001 0.00001 0.00002 2.05686 R4 2.68071 0.00042 0.00015 0.00167 0.00182 2.68253 R5 2.81625 0.00030 0.00006 0.00006 0.00013 2.81638 R6 2.63377 -0.00045 -0.00006 -0.00142 -0.00148 2.63229 R7 2.81630 0.00001 -0.00002 0.00054 0.00053 2.81683 R8 2.65040 -0.00029 0.00001 -0.00011 -0.00010 2.65030 R9 2.05683 -0.00004 0.00001 0.00007 0.00007 2.05690 R10 2.63825 -0.00022 -0.00010 -0.00107 -0.00116 2.63709 R11 2.05863 -0.00001 0.00001 0.00009 0.00010 2.05873 R12 2.05865 -0.00002 0.00000 0.00007 0.00008 2.05873 R13 3.36117 0.00043 -0.00005 0.00182 0.00176 3.36294 R14 3.36255 0.00008 -0.00002 -0.00033 -0.00036 3.36220 R15 2.73347 -0.00001 -0.00003 -0.00002 -0.00005 2.73341 R16 2.73376 -0.00014 0.00012 -0.00095 -0.00083 2.73293 R17 2.09775 -0.00005 0.00004 -0.00039 -0.00035 2.09740 R18 2.09766 0.00002 0.00010 -0.00039 -0.00030 2.09736 R19 2.09850 -0.00014 0.00004 -0.00082 -0.00077 2.09772 R20 2.09778 -0.00016 0.00001 -0.00050 -0.00049 2.09729 A1 2.08387 -0.00007 -0.00001 0.00015 0.00014 2.08401 A2 2.10173 0.00003 0.00002 -0.00012 -0.00010 2.10163 A3 2.09759 0.00003 -0.00001 -0.00003 -0.00004 2.09755 A4 2.09736 -0.00016 0.00001 -0.00055 -0.00053 2.09683 A5 2.17122 0.00020 0.00001 0.00063 0.00064 2.17186 A6 2.01460 -0.00004 -0.00003 -0.00008 -0.00010 2.01450 A7 2.09643 0.00001 -0.00007 -0.00007 -0.00013 2.09630 A8 2.01427 0.00005 0.00001 0.00026 0.00027 2.01454 A9 2.17249 -0.00006 0.00006 -0.00020 -0.00014 2.17235 A10 2.08393 0.00003 0.00002 0.00022 0.00024 2.08417 A11 2.10157 -0.00002 0.00005 0.00010 0.00015 2.10171 A12 2.09769 0.00000 -0.00007 -0.00032 -0.00039 2.09730 A13 2.10242 0.00013 0.00004 0.00015 0.00019 2.10260 A14 2.08645 -0.00006 -0.00005 -0.00025 -0.00030 2.08615 A15 2.09432 -0.00006 0.00001 0.00010 0.00011 2.09443 A16 2.10237 0.00007 0.00000 0.00010 0.00009 2.10246 A17 2.08650 -0.00003 -0.00003 -0.00022 -0.00025 2.08625 A18 2.09431 -0.00003 0.00003 0.00013 0.00016 2.09447 A19 1.72129 0.00009 0.00008 0.00058 0.00067 1.72196 A20 1.90942 -0.00005 -0.00003 -0.00068 -0.00071 1.90870 A21 1.90825 0.00002 -0.00006 0.00019 0.00013 1.90838 A22 1.90848 -0.00004 0.00006 -0.00005 0.00001 1.90849 A23 1.90895 -0.00001 -0.00008 0.00008 0.00000 1.90895 A24 2.07448 0.00001 0.00003 -0.00001 0.00002 2.07450 A25 1.83740 -0.00012 -0.00005 -0.00048 -0.00052 1.83688 A26 1.94703 0.00006 0.00011 0.00044 0.00055 1.94758 A27 1.94697 0.00001 -0.00010 0.00022 0.00012 1.94709 A28 1.95956 0.00004 -0.00011 -0.00013 -0.00024 1.95932 A29 1.95825 0.00009 0.00020 0.00044 0.00064 1.95889 A30 1.81797 -0.00008 -0.00004 -0.00045 -0.00050 1.81747 A31 1.83721 0.00003 -0.00004 -0.00028 -0.00032 1.83689 A32 1.94941 -0.00006 0.00004 -0.00093 -0.00089 1.94851 A33 1.95714 0.00012 0.00005 0.00090 0.00095 1.95809 A34 1.96201 -0.00010 0.00005 -0.00054 -0.00050 1.96151 A35 1.81340 0.00010 -0.00023 0.00203 0.00180 1.81520 A36 3.79435 0.00014 0.00001 0.00062 0.00063 3.79498 A37 2.12160 -0.00003 0.00017 -0.00118 -0.00100 2.12060 D1 0.00155 -0.00003 -0.00017 -0.00133 -0.00150 0.00005 D2 -3.14156 -0.00002 -0.00028 -0.00026 -0.00054 3.14108 D3 -3.14004 -0.00002 -0.00015 -0.00140 -0.00155 3.14159 D4 0.00004 -0.00001 -0.00026 -0.00033 -0.00059 -0.00056 D5 -0.00080 0.00002 -0.00003 0.00089 0.00086 0.00005 D6 3.14097 0.00001 -0.00003 0.00056 0.00053 3.14150 D7 3.14079 0.00000 -0.00005 0.00096 0.00091 -3.14149 D8 -0.00062 0.00000 -0.00005 0.00064 0.00058 -0.00004 D9 -0.00095 0.00002 0.00033 0.00036 0.00070 -0.00025 D10 3.13899 0.00006 0.00011 0.00228 0.00239 3.14138 D11 -3.14116 0.00001 0.00043 -0.00061 -0.00018 -3.14134 D12 -0.00122 0.00005 0.00021 0.00130 0.00151 0.00029 D13 -3.14066 -0.00001 -0.00080 -0.00099 -0.00179 3.14074 D14 1.01269 -0.00002 -0.00070 -0.00077 -0.00148 1.01121 D15 -1.01246 0.00003 -0.00065 -0.00063 -0.00128 -1.01374 D16 -0.00052 0.00000 -0.00091 0.00004 -0.00087 -0.00139 D17 -2.13035 -0.00001 -0.00081 0.00025 -0.00056 -2.13091 D18 2.12769 0.00005 -0.00076 0.00039 -0.00036 2.12732 D19 -0.00040 0.00000 -0.00029 0.00104 0.00076 0.00036 D20 3.14159 0.00000 -0.00031 0.00046 0.00015 -3.14145 D21 -3.14019 -0.00004 -0.00004 -0.00105 -0.00109 -3.14128 D22 0.00181 -0.00004 -0.00007 -0.00164 -0.00170 0.00010 D23 0.00230 -0.00007 0.00060 -0.00194 -0.00133 0.00096 D24 -2.13175 0.00007 0.00055 -0.00056 -0.00001 -2.13176 D25 -3.14103 -0.00003 0.00036 0.00007 0.00044 -3.14059 D26 1.00811 0.00011 0.00031 0.00145 0.00176 1.00987 D27 0.00115 -0.00002 0.00008 -0.00149 -0.00141 -0.00026 D28 -3.14062 -0.00001 0.00008 -0.00130 -0.00121 3.14135 D29 -3.14084 -0.00002 0.00011 -0.00090 -0.00079 3.14155 D30 0.00057 -0.00001 0.00011 -0.00071 -0.00060 -0.00004 D31 -0.00055 0.00001 0.00008 0.00052 0.00060 0.00005 D32 3.14086 0.00001 0.00008 0.00086 0.00093 -3.14140 D33 3.14122 0.00000 0.00008 0.00033 0.00041 -3.14155 D34 -0.00055 0.00000 0.00007 0.00066 0.00074 0.00019 D35 0.00165 -0.00004 0.00110 -0.00105 0.00005 0.00170 D36 2.12335 -0.00002 0.00114 -0.00089 0.00025 2.12360 D37 -2.11923 -0.00003 0.00114 -0.00126 -0.00012 -2.11935 D38 -1.99014 -0.00001 0.00100 -0.00103 -0.00003 -1.99017 D39 0.13156 0.00000 0.00105 -0.00088 0.00017 0.13173 D40 2.17216 0.00000 0.00105 -0.00125 -0.00020 2.17196 D41 1.99359 0.00000 0.00103 -0.00063 0.00040 1.99399 D42 -2.16789 0.00002 0.00107 -0.00048 0.00059 -2.16730 D43 -0.12729 0.00001 0.00107 -0.00085 0.00023 -0.12706 D44 -0.00225 0.00006 -0.00100 0.00169 0.00069 -0.00156 D45 -2.12385 0.00009 -0.00117 0.00286 0.00169 -2.12216 D46 2.12364 -0.00005 -0.00095 0.00005 -0.00090 2.12274 D47 1.99028 0.00003 -0.00097 0.00118 0.00021 1.99049 D48 -0.13132 0.00006 -0.00115 0.00235 0.00121 -0.13011 D49 -2.16701 -0.00008 -0.00092 -0.00046 -0.00138 -2.16840 D50 -1.99364 0.00000 -0.00094 0.00118 0.00024 -1.99340 D51 2.16795 0.00002 -0.00112 0.00236 0.00124 2.16919 D52 0.13225 -0.00011 -0.00089 -0.00046 -0.00135 0.13090 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004760 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-2.682738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758469 -1.352595 -0.090509 2 6 0 0.447874 -0.663183 -0.188715 3 6 0 0.468006 0.753690 -0.104225 4 6 0 -0.718943 1.459829 0.076940 5 6 0 -1.929518 0.758525 0.175038 6 6 0 -1.949141 -0.634356 0.092082 7 1 0 -0.779101 -2.438947 -0.154687 8 1 0 -0.709377 2.546290 0.142272 9 1 0 -2.858909 1.308933 0.316975 10 1 0 -2.893850 -1.171438 0.169075 11 16 0 2.946568 0.027555 -0.438435 12 6 0 1.775791 -1.311501 -0.382371 13 1 0 1.798338 -1.928604 -1.304618 14 1 0 2.000439 -2.032021 0.431392 15 6 0 1.814216 1.382742 -0.222122 16 1 0 1.855637 2.102512 -1.066199 17 1 0 2.057527 1.998835 0.668366 18 8 0 3.531561 0.098051 -1.759442 19 8 0 3.822496 -0.053652 0.709457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392909 0.000000 3 C 2.437389 1.419533 0.000000 4 C 2.817682 2.437050 1.392946 0.000000 5 C 2.428723 2.793843 2.413738 1.402477 0.000000 6 C 1.402465 2.413578 2.794246 2.428833 1.395487 7 H 1.088441 2.158694 3.427937 3.906114 3.414089 8 H 3.906136 3.427754 2.158797 1.088465 2.164699 9 H 3.414912 3.883269 3.399128 2.158667 1.089433 10 H 2.158716 3.399037 3.883669 3.415008 2.157482 11 S 3.969026 2.604411 2.604273 3.969004 4.968589 12 C 2.551342 1.490364 2.460220 3.756985 4.280774 13 H 2.888444 2.161084 3.225745 4.441496 4.827727 14 H 2.888870 2.160719 3.224194 4.440010 4.826740 15 C 3.757406 2.460451 1.490600 2.551916 3.816140 16 H 4.441090 3.225034 2.161072 2.889337 4.204089 17 H 4.442724 3.226749 2.161911 2.889480 4.204553 18 O 4.826392 3.543414 3.543300 4.826336 5.831107 19 O 4.828296 3.544901 3.544924 4.828599 5.833601 6 7 8 9 10 6 C 0.000000 7 H 2.164818 0.000000 8 H 3.414095 4.994560 0.000000 9 H 2.157459 4.312154 2.486375 0.000000 10 H 1.089431 2.486678 4.312092 2.485022 0.000000 11 S 4.968656 4.477137 4.477407 5.993008 5.993091 12 C 3.815593 2.801864 4.618859 5.369936 4.704174 13 H 4.203505 2.868097 5.329803 5.899251 4.976113 14 H 4.203306 2.869654 5.328003 5.898163 4.976292 15 C 4.281386 4.618998 2.802703 4.704697 5.370545 16 H 4.827877 5.328934 2.869954 4.976935 5.899345 17 H 4.828994 5.330832 2.869187 4.977025 5.900513 18 O 5.831179 5.252941 5.253184 6.827580 6.827641 19 O 5.833538 5.254624 5.255404 6.830217 6.830137 11 12 13 14 15 11 S 0.000000 12 C 1.779589 0.000000 13 H 2.428018 1.109894 0.000000 14 H 2.427677 1.109876 1.750791 0.000000 15 C 1.779198 2.699279 3.483829 3.481719 0.000000 16 H 2.426863 3.482740 4.038567 4.399785 1.110067 17 H 2.429268 3.484501 4.402797 4.038219 1.109837 18 O 1.446460 2.639297 2.705227 3.417790 2.638760 19 O 1.446202 2.638802 3.416016 2.703915 2.638988 16 17 18 19 16 H 0.000000 17 H 1.749350 0.000000 18 O 2.703178 3.417602 0.000000 19 O 3.416216 2.707307 2.490606 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 1.903356 1.408824 -0.000228 2 6 0 0.698650 0.709626 0.000229 3 6 0 0.698431 -0.709907 0.000614 4 6 0 1.903323 -1.408858 0.000231 5 6 0 3.112138 -0.697724 -0.000103 6 6 0 3.112198 0.697763 -0.000360 7 1 0 1.908755 2.497252 -0.000528 8 1 0 1.909050 -2.497308 0.000388 9 1 0 4.055572 -1.242514 -0.000170 10 1 0 4.055656 1.242508 -0.000803 11 16 0 -1.807219 -0.000006 -0.000139 12 6 0 -0.647299 1.349631 0.001035 13 1 0 -0.781276 2.019933 -0.873385 14 1 0 -0.780842 2.017439 0.877405 15 6 0 -0.647905 -1.349647 0.001376 16 1 0 -0.782149 -2.018634 -0.874229 17 1 0 -0.781675 -2.020779 0.875119 18 8 0 -2.541356 -0.000265 -1.246449 19 8 0 -2.544261 0.000758 1.244156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276313 0.6759569 0.6000703 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 340.9646783132 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000310 0.000024 0.000051 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644156831 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9971 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 -0.000132006 -0.000097150 -0.000003652 2 6 0.000069149 0.000234457 0.000038132 3 6 0.000079771 -0.000181151 0.000037039 4 6 -0.000066435 0.000143901 0.000039969 5 6 -0.000026553 0.000145042 0.000002801 6 6 -0.000031525 -0.000138396 -0.000018130 7 1 -0.000006174 -0.000005550 0.000003237 8 1 0.000009028 -0.000004070 -0.000001796 9 1 -0.000000970 0.000002813 -0.000002296 10 1 0.000002357 -0.000002672 0.000006530 11 16 0.000048895 -0.000097427 -0.000042099 12 6 0.000109851 0.000086422 -0.000034725 13 1 -0.000001074 -0.000025568 0.000012796 14 1 0.000008947 -0.000069331 -0.000006433 15 6 -0.000134800 0.000115832 -0.000251903 16 1 -0.000055907 0.000030506 -0.000014804 17 1 0.000004654 -0.000147613 0.000075776 18 8 -0.000014650 0.000009057 -0.000025560 19 8 0.000137441 0.000000899 0.000185119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251903 RMS 0.000085733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230129 RMS 0.000050089 Search for a local minimum. Step number 26 out of a maximum of 114 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 23 24 25 26 DE= -2.46D-06 DEPred=-2.68D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-03 DXNew= 2.8512D+00 2.5921D-02 Trust test= 9.17D-01 RLast= 8.64D-03 DXMaxT set to 1.70D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00116 0.00578 0.00958 0.01137 0.01363 Eigenvalues --- 0.01740 0.02269 0.02287 0.02704 0.02788 Eigenvalues --- 0.03008 0.03539 0.03917 0.04651 0.05121 Eigenvalues --- 0.05895 0.06320 0.07365 0.08454 0.08979 Eigenvalues --- 0.09719 0.10298 0.10910 0.10968 0.11230 Eigenvalues --- 0.11698 0.14402 0.14749 0.15736 0.17338 Eigenvalues --- 0.17878 0.20499 0.23222 0.24534 0.25976 Eigenvalues --- 0.26376 0.26857 0.27420 0.27589 0.27964 Eigenvalues --- 0.30021 0.31532 0.38559 0.39838 0.45026 Eigenvalues --- 0.51454 0.53629 0.66192 0.66652 0.82510 Eigenvalues --- 1.38780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.13757290D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95742 0.09014 -0.02503 -0.02572 0.00319 Iteration 1 RMS(Cart)= 0.00070071 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00019 0.00005 0.00066 0.00071 2.63292 R2 2.65027 0.00004 0.00000 -0.00023 -0.00023 2.65004 R3 2.05686 0.00001 -0.00001 -0.00004 -0.00005 2.05681 R4 2.68253 -0.00011 -0.00027 -0.00046 -0.00072 2.68180 R5 2.81638 0.00016 -0.00006 0.00035 0.00029 2.81667 R6 2.63229 0.00013 0.00014 0.00031 0.00045 2.63274 R7 2.81683 -0.00006 0.00002 0.00017 0.00018 2.81701 R8 2.65030 0.00002 -0.00001 -0.00024 -0.00025 2.65004 R9 2.05690 0.00000 -0.00001 -0.00004 -0.00005 2.05685 R10 2.63709 0.00017 0.00017 0.00025 0.00042 2.63751 R11 2.05873 0.00000 -0.00002 0.00000 -0.00001 2.05872 R12 2.05873 0.00000 -0.00001 0.00000 -0.00001 2.05872 R13 3.36294 0.00000 -0.00001 -0.00022 -0.00023 3.36271 R14 3.36220 0.00011 0.00006 0.00031 0.00037 3.36257 R15 2.73341 0.00002 0.00003 -0.00019 -0.00016 2.73326 R16 2.73293 0.00023 -0.00012 0.00053 0.00041 2.73333 R17 2.09740 0.00000 -0.00003 0.00000 -0.00003 2.09737 R18 2.09736 0.00004 -0.00010 0.00016 0.00006 2.09742 R19 2.09772 0.00003 0.00002 -0.00032 -0.00031 2.09742 R20 2.09729 -0.00002 -0.00001 0.00005 0.00004 2.09733 A1 2.08401 0.00000 0.00000 -0.00009 -0.00009 2.08392 A2 2.10163 0.00001 -0.00002 -0.00010 -0.00011 2.10152 A3 2.09755 0.00000 0.00001 0.00018 0.00020 2.09775 A4 2.09683 -0.00003 0.00001 -0.00014 -0.00013 2.09669 A5 2.17186 0.00003 -0.00005 0.00013 0.00008 2.17194 A6 2.01450 0.00000 0.00004 0.00001 0.00005 2.01455 A7 2.09630 0.00008 0.00008 0.00024 0.00032 2.09662 A8 2.01454 -0.00001 -0.00002 0.00001 -0.00002 2.01452 A9 2.17235 -0.00007 -0.00006 -0.00025 -0.00031 2.17204 A10 2.08417 -0.00002 -0.00003 -0.00012 -0.00016 2.08402 A11 2.10171 0.00000 -0.00006 -0.00009 -0.00016 2.10155 A12 2.09730 0.00002 0.00010 0.00022 0.00032 2.09762 A13 2.10260 -0.00002 -0.00006 0.00001 -0.00004 2.10256 A14 2.08615 0.00001 0.00008 0.00009 0.00017 2.08632 A15 2.09443 0.00001 -0.00002 -0.00010 -0.00012 2.09431 A16 2.10246 0.00000 0.00000 0.00009 0.00009 2.10256 A17 2.08625 0.00000 0.00005 0.00003 0.00008 2.08633 A18 2.09447 0.00000 -0.00005 -0.00012 -0.00017 2.09430 A19 1.72196 -0.00008 -0.00012 -0.00012 -0.00025 1.72171 A20 1.90870 0.00001 0.00004 -0.00010 -0.00005 1.90865 A21 1.90838 0.00003 0.00008 0.00005 0.00013 1.90851 A22 1.90849 -0.00001 -0.00008 0.00027 0.00019 1.90868 A23 1.90895 0.00003 0.00008 -0.00016 -0.00008 1.90887 A24 2.07450 0.00000 -0.00002 0.00003 0.00001 2.07451 A25 1.83688 0.00002 0.00008 0.00009 0.00015 1.83703 A26 1.94758 0.00000 -0.00015 -0.00025 -0.00040 1.94718 A27 1.94709 -0.00001 0.00011 -0.00012 0.00000 1.94709 A28 1.95932 0.00001 0.00014 0.00040 0.00054 1.95987 A29 1.95889 0.00001 -0.00026 0.00066 0.00041 1.95929 A30 1.81747 -0.00002 0.00007 -0.00077 -0.00070 1.81677 A31 1.83689 0.00007 0.00005 0.00002 0.00007 1.83696 A32 1.94851 -0.00004 0.00001 -0.00031 -0.00030 1.94821 A33 1.95809 0.00003 -0.00013 0.00081 0.00068 1.95877 A34 1.96151 -0.00009 -0.00003 -0.00103 -0.00106 1.96045 A35 1.81520 0.00007 0.00021 0.00069 0.00089 1.81610 A36 3.79498 0.00011 -0.00007 0.00083 0.00075 3.79573 A37 2.12060 0.00001 -0.00018 0.00024 0.00005 2.12065 D1 0.00005 -0.00001 0.00026 -0.00037 -0.00011 -0.00006 D2 3.14108 -0.00001 0.00035 0.00055 0.00090 -3.14120 D3 3.14159 0.00000 0.00023 -0.00037 -0.00014 3.14145 D4 -0.00056 0.00000 0.00032 0.00055 0.00088 0.00032 D5 0.00005 0.00000 -0.00001 0.00003 0.00002 0.00008 D6 3.14150 0.00000 0.00001 0.00017 0.00018 -3.14151 D7 -3.14149 -0.00001 0.00002 0.00003 0.00005 -3.14144 D8 -0.00004 0.00000 0.00004 0.00017 0.00021 0.00017 D9 -0.00025 0.00001 -0.00041 0.00059 0.00019 -0.00007 D10 3.14138 0.00002 -0.00021 0.00110 0.00089 -3.14092 D11 -3.14134 0.00001 -0.00049 -0.00025 -0.00074 3.14110 D12 0.00029 0.00002 -0.00029 0.00025 -0.00004 0.00025 D13 3.14074 0.00001 0.00108 -0.00097 0.00012 3.14085 D14 1.01121 -0.00001 0.00095 -0.00136 -0.00041 1.01080 D15 -1.01374 0.00002 0.00088 -0.00017 0.00071 -1.01303 D16 -0.00139 0.00001 0.00117 -0.00008 0.00109 -0.00030 D17 -2.13091 -0.00001 0.00103 -0.00048 0.00056 -2.13035 D18 2.12732 0.00002 0.00097 0.00071 0.00168 2.12901 D19 0.00036 -0.00001 0.00029 -0.00046 -0.00017 0.00019 D20 -3.14145 0.00000 0.00035 -0.00038 -0.00003 -3.14148 D21 -3.14128 -0.00002 0.00007 -0.00101 -0.00094 3.14096 D22 0.00010 -0.00001 0.00013 -0.00093 -0.00080 -0.00070 D23 0.00096 -0.00003 -0.00075 -0.00029 -0.00104 -0.00007 D24 -2.13176 0.00006 -0.00075 0.00114 0.00039 -2.13137 D25 -3.14059 -0.00003 -0.00054 0.00024 -0.00030 -3.14089 D26 1.00987 0.00006 -0.00054 0.00166 0.00113 1.01100 D27 -0.00026 0.00001 -0.00004 0.00012 0.00008 -0.00017 D28 3.14135 0.00001 -0.00005 0.00007 0.00002 3.14137 D29 3.14155 -0.00001 -0.00009 0.00004 -0.00006 3.14149 D30 -0.00004 -0.00001 -0.00011 -0.00001 -0.00012 -0.00016 D31 0.00005 0.00000 -0.00011 0.00010 -0.00001 0.00004 D32 -3.14140 0.00000 -0.00012 -0.00004 -0.00016 -3.14156 D33 -3.14155 0.00000 -0.00009 0.00015 0.00005 -3.14150 D34 0.00019 0.00000 -0.00011 0.00001 -0.00010 0.00009 D35 0.00170 -0.00002 -0.00141 -0.00008 -0.00148 0.00022 D36 2.12360 -0.00001 -0.00146 -0.00010 -0.00156 2.12204 D37 -2.11935 -0.00003 -0.00145 -0.00037 -0.00182 -2.12117 D38 -1.99017 0.00001 -0.00128 -0.00029 -0.00157 -1.99174 D39 0.13173 0.00003 -0.00133 -0.00032 -0.00165 0.13008 D40 2.17196 0.00001 -0.00132 -0.00058 -0.00190 2.17006 D41 1.99399 -0.00002 -0.00135 -0.00029 -0.00164 1.99234 D42 -2.16730 -0.00001 -0.00140 -0.00032 -0.00172 -2.16902 D43 -0.12706 -0.00003 -0.00139 -0.00059 -0.00198 -0.12904 D44 -0.00156 0.00003 0.00126 0.00020 0.00146 -0.00009 D45 -2.12216 0.00002 0.00145 -0.00003 0.00141 -2.12075 D46 2.12274 -0.00002 0.00129 -0.00076 0.00053 2.12327 D47 1.99049 0.00001 0.00123 0.00013 0.00136 1.99184 D48 -0.13011 0.00000 0.00141 -0.00011 0.00130 -0.12881 D49 -2.16840 -0.00005 0.00125 -0.00083 0.00042 -2.16797 D50 -1.99340 0.00002 0.00121 0.00026 0.00146 -1.99194 D51 2.16919 0.00001 0.00139 0.00002 0.00141 2.17060 D52 0.13090 -0.00003 0.00123 -0.00070 0.00053 0.13143 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002844 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-6.632619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758616 -1.352652 -0.090161 2 6 0 0.448056 -0.663044 -0.188246 3 6 0 0.467954 0.753459 -0.103930 4 6 0 -0.719085 1.459935 0.077171 5 6 0 -1.929570 0.758726 0.175136 6 6 0 -1.949156 -0.634381 0.092231 7 1 0 -0.779106 -2.438979 -0.154350 8 1 0 -0.709171 2.546375 0.142354 9 1 0 -2.859048 1.308998 0.316982 10 1 0 -2.893931 -1.171325 0.169295 11 16 0 2.946933 0.027615 -0.438051 12 6 0 1.776070 -1.311240 -0.382824 13 1 0 1.797799 -1.927858 -1.305399 14 1 0 2.000681 -2.032932 0.429952 15 6 0 1.814053 1.382791 -0.222825 16 1 0 1.854523 2.102052 -1.067168 17 1 0 2.057737 1.998631 0.667762 18 8 0 3.533066 0.097760 -1.758480 19 8 0 3.821956 -0.053264 0.710824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.437287 1.419150 0.000000 4 C 2.817838 2.437150 1.393185 0.000000 5 C 2.428875 2.794027 2.413717 1.402343 0.000000 6 C 1.402343 2.413735 2.794101 2.428881 1.395709 7 H 1.088415 2.158940 3.427734 3.906243 3.414301 8 H 3.906268 3.427658 2.158895 1.088439 2.164750 9 H 3.414961 3.883445 3.399225 2.158642 1.089425 10 H 2.158649 3.399274 3.883518 3.414963 2.157573 11 S 3.969541 2.604572 2.604577 3.969468 4.968984 12 C 2.551862 1.490516 2.460067 3.757233 4.281104 13 H 2.888412 2.160924 3.225133 4.441097 4.827319 14 H 2.889120 2.160881 3.224633 4.440912 4.827542 15 C 3.757509 2.460200 1.490697 2.552006 3.816090 16 H 4.440498 3.224346 2.160812 2.888821 4.203238 17 H 4.442678 3.226195 2.161798 2.889589 4.204600 18 O 4.827579 3.544255 3.544346 4.827620 5.832336 19 O 4.828212 3.544483 3.544567 4.828285 5.833211 6 7 8 9 10 6 C 0.000000 7 H 2.164808 0.000000 8 H 3.414277 4.994666 0.000000 9 H 2.157577 4.312267 2.486679 0.000000 10 H 1.089425 2.486801 4.312215 2.484961 0.000000 11 S 4.969016 4.477492 4.477512 5.993449 5.993498 12 C 3.815904 2.802306 4.618812 5.370260 4.704606 13 H 4.203109 2.868205 5.329132 5.898778 4.975881 14 H 4.203714 2.869407 5.328796 5.899002 4.976699 15 C 4.281353 4.618992 2.802489 4.704754 5.370510 16 H 4.827033 5.328246 2.869302 4.976199 5.898445 17 H 4.828994 5.330659 2.869121 4.977290 5.900517 18 O 5.832317 5.253866 5.254089 6.828891 6.828849 19 O 5.833189 5.254516 5.254750 6.829838 6.829821 11 12 13 14 15 11 S 0.000000 12 C 1.779467 0.000000 13 H 2.428308 1.109880 0.000000 14 H 2.427896 1.109908 1.750328 0.000000 15 C 1.779393 2.699045 3.483192 3.482544 0.000000 16 H 2.427434 3.482104 4.037344 4.400094 1.109906 17 H 2.428661 3.484008 4.402073 4.038974 1.109858 18 O 1.446377 2.639080 2.705469 3.417205 2.639043 19 O 1.446417 2.638982 3.417085 2.704630 2.639248 16 17 18 19 16 H 0.000000 17 H 1.749849 0.000000 18 O 2.704183 3.417098 0.000000 19 O 3.417226 2.706399 2.490729 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 1.903629 1.408941 -0.000039 2 6 0 0.698617 0.709524 0.000477 3 6 0 0.698620 -0.709625 0.000653 4 6 0 1.903604 -1.408897 0.000228 5 6 0 3.112308 -0.697842 -0.000147 6 6 0 3.112324 0.697868 -0.000303 7 1 0 1.908877 2.497342 -0.000310 8 1 0 1.908977 -2.497323 0.000253 9 1 0 4.055821 -1.242480 -0.000264 10 1 0 4.055851 1.242480 -0.000624 11 16 0 -1.807436 -0.000048 -0.000109 12 6 0 -0.647539 1.349449 0.000310 13 1 0 -0.780695 2.019317 -0.874550 14 1 0 -0.781225 2.018465 0.875777 15 6 0 -0.647713 -1.349596 0.000304 16 1 0 -0.780991 -2.018027 -0.875668 17 1 0 -0.781889 -2.020509 0.874179 18 8 0 -2.542570 0.000015 -1.245736 19 8 0 -2.543535 0.000306 1.244993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276524 0.6758463 0.5999914 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 340.9559118506 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000044 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644903453 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9971 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 0.000054195 0.000030170 -0.000000451 2 6 -0.000080593 -0.000031739 -0.000015733 3 6 0.000080698 0.000049354 0.000005918 4 6 -0.000003204 0.000047318 0.000026423 5 6 0.000000574 0.000071611 0.000011985 6 6 0.000004138 -0.000081694 0.000001002 7 1 -0.000004380 -0.000003223 0.000003613 8 1 -0.000000224 -0.000001398 -0.000000141 9 1 -0.000000252 0.000002027 -0.000005590 10 1 0.000000063 -0.000002493 -0.000001987 11 16 0.000046692 -0.000066328 0.000088973 12 6 -0.000043239 0.000000749 0.000038091 13 1 0.000031688 0.000001712 -0.000021826 14 1 0.000019592 -0.000025556 0.000009501 15 6 -0.000115624 -0.000004197 -0.000102169 16 1 -0.000004493 0.000056188 -0.000037245 17 1 -0.000013851 -0.000080065 0.000042763 18 8 0.000014966 0.000022740 -0.000072394 19 8 0.000013255 0.000014824 0.000029267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115624 RMS 0.000041899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096262 RMS 0.000022844 Search for a local minimum. Step number 27 out of a maximum of 114 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 23 24 25 26 27 DE= -7.47D-07 DEPred=-6.63D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.62D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 0 0 0 -1 0 0 0 0 0 ITU= -1 1 0 1 0 1 0 Eigenvalues --- 0.00118 0.00577 0.00969 0.01139 0.01367 Eigenvalues --- 0.01786 0.02268 0.02287 0.02699 0.02835 Eigenvalues --- 0.03010 0.03544 0.03620 0.04169 0.05455 Eigenvalues --- 0.05921 0.05996 0.07376 0.08338 0.08986 Eigenvalues --- 0.09693 0.10342 0.10927 0.10972 0.11238 Eigenvalues --- 0.11488 0.14420 0.14766 0.15607 0.17545 Eigenvalues --- 0.18074 0.20466 0.23197 0.24287 0.25922 Eigenvalues --- 0.26429 0.26836 0.27279 0.27591 0.27944 Eigenvalues --- 0.29832 0.31475 0.39792 0.40773 0.46333 Eigenvalues --- 0.50165 0.54111 0.65754 0.66539 0.80855 Eigenvalues --- 1.38088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.12336623D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15504 -0.11485 -0.04112 0.00344 -0.00251 Iteration 1 RMS(Cart)= 0.00029165 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00006 0.00010 -0.00018 -0.00008 2.63284 R2 2.65004 0.00000 -0.00004 -0.00007 -0.00011 2.64993 R3 2.05681 0.00000 -0.00001 0.00004 0.00003 2.05684 R4 2.68180 0.00003 -0.00001 0.00003 0.00002 2.68182 R5 2.81667 0.00004 0.00001 0.00001 0.00002 2.81669 R6 2.63274 0.00002 0.00001 0.00015 0.00016 2.63290 R7 2.81701 -0.00010 0.00001 -0.00014 -0.00013 2.81688 R8 2.65004 0.00000 -0.00004 -0.00009 -0.00013 2.64992 R9 2.05685 0.00000 -0.00001 -0.00002 -0.00002 2.05683 R10 2.63751 0.00008 0.00002 0.00022 0.00025 2.63775 R11 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 R12 2.05872 0.00000 0.00000 -0.00002 -0.00001 2.05870 R13 3.36271 0.00001 0.00005 0.00004 0.00009 3.36280 R14 3.36257 0.00004 0.00003 0.00003 0.00006 3.36263 R15 2.73326 0.00007 -0.00002 0.00005 0.00003 2.73329 R16 2.73333 0.00003 0.00006 -0.00006 0.00000 2.73333 R17 2.09737 0.00002 -0.00002 0.00003 0.00002 2.09739 R18 2.09742 0.00003 -0.00001 0.00000 -0.00001 2.09741 R19 2.09742 0.00006 -0.00013 0.00012 -0.00001 2.09740 R20 2.09733 -0.00001 0.00000 0.00010 0.00010 2.09742 A1 2.08392 0.00000 -0.00001 0.00009 0.00008 2.08400 A2 2.10152 0.00000 -0.00002 0.00001 -0.00001 2.10151 A3 2.09775 -0.00001 0.00003 -0.00010 -0.00007 2.09767 A4 2.09669 0.00000 -0.00004 -0.00005 -0.00009 2.09660 A5 2.17194 0.00000 0.00005 0.00004 0.00009 2.17203 A6 2.01455 -0.00001 0.00000 0.00001 0.00000 2.01455 A7 2.09662 0.00002 0.00005 0.00006 0.00011 2.09672 A8 2.01452 0.00000 0.00000 0.00004 0.00004 2.01456 A9 2.17204 -0.00002 -0.00005 -0.00010 -0.00015 2.17190 A10 2.08402 -0.00003 -0.00002 -0.00006 -0.00008 2.08394 A11 2.10155 0.00001 -0.00001 -0.00003 -0.00004 2.10151 A12 2.09762 0.00001 0.00003 0.00008 0.00012 2.09773 A13 2.10256 -0.00001 0.00000 -0.00003 -0.00002 2.10254 A14 2.08632 0.00000 0.00001 0.00007 0.00008 2.08639 A15 2.09431 0.00001 -0.00001 -0.00004 -0.00005 2.09425 A16 2.10256 0.00000 0.00002 -0.00002 0.00000 2.10256 A17 2.08633 0.00000 0.00000 0.00006 0.00005 2.08638 A18 2.09430 0.00000 -0.00002 -0.00004 -0.00006 2.09424 A19 1.72171 -0.00002 -0.00003 0.00002 -0.00001 1.72170 A20 1.90865 0.00002 -0.00001 0.00022 0.00021 1.90886 A21 1.90851 0.00001 0.00002 0.00001 0.00003 1.90854 A22 1.90868 -0.00002 0.00003 -0.00019 -0.00015 1.90853 A23 1.90887 0.00000 0.00003 -0.00003 0.00000 1.90887 A24 2.07451 0.00001 -0.00004 -0.00003 -0.00006 2.07445 A25 1.83703 -0.00001 0.00002 -0.00006 -0.00004 1.83699 A26 1.94718 0.00002 -0.00004 0.00033 0.00029 1.94747 A27 1.94709 0.00001 0.00001 0.00031 0.00032 1.94742 A28 1.95987 -0.00002 0.00005 -0.00039 -0.00034 1.95952 A29 1.95929 -0.00001 0.00006 -0.00009 -0.00003 1.95926 A30 1.81677 0.00000 -0.00009 -0.00009 -0.00019 1.81658 A31 1.83696 0.00003 0.00002 -0.00002 0.00000 1.83696 A32 1.94821 -0.00003 -0.00009 -0.00038 -0.00047 1.94774 A33 1.95877 0.00001 0.00017 0.00019 0.00036 1.95913 A34 1.96045 -0.00004 -0.00019 -0.00047 -0.00067 1.95978 A35 1.81610 0.00003 0.00019 0.00036 0.00056 1.81665 A36 3.79573 0.00004 0.00020 0.00017 0.00036 3.79609 A37 2.12065 0.00002 -0.00002 0.00047 0.00046 2.12111 D1 -0.00006 0.00000 -0.00006 -0.00017 -0.00023 -0.00029 D2 -3.14120 -0.00001 0.00014 -0.00040 -0.00027 -3.14146 D3 3.14145 0.00000 -0.00006 -0.00003 -0.00009 3.14136 D4 0.00032 -0.00001 0.00014 -0.00027 -0.00014 0.00018 D5 0.00008 0.00000 0.00005 0.00009 0.00014 0.00022 D6 -3.14151 0.00000 0.00006 0.00005 0.00011 -3.14140 D7 -3.14144 -0.00001 0.00005 -0.00004 0.00001 -3.14142 D8 0.00017 -0.00001 0.00006 -0.00008 -0.00002 0.00014 D9 -0.00007 0.00001 0.00002 0.00017 0.00019 0.00012 D10 -3.14092 0.00000 0.00021 0.00002 0.00023 -3.14069 D11 3.14110 0.00002 -0.00016 0.00039 0.00023 3.14133 D12 0.00025 0.00001 0.00003 0.00023 0.00027 0.00052 D13 3.14085 0.00001 0.00010 0.00005 0.00015 3.14101 D14 1.01080 0.00002 0.00005 0.00037 0.00043 1.01123 D15 -1.01303 0.00001 0.00019 0.00008 0.00027 -1.01275 D16 -0.00030 0.00000 0.00029 -0.00018 0.00011 -0.00019 D17 -2.13035 0.00001 0.00024 0.00015 0.00039 -2.12996 D18 2.12901 0.00000 0.00038 -0.00014 0.00023 2.12924 D19 0.00019 -0.00001 0.00004 -0.00011 -0.00007 0.00012 D20 -3.14148 0.00000 0.00004 -0.00002 0.00002 -3.14146 D21 3.14096 0.00000 -0.00018 0.00007 -0.00011 3.14085 D22 -0.00070 0.00000 -0.00018 0.00015 -0.00003 -0.00073 D23 -0.00007 -0.00002 -0.00034 -0.00016 -0.00050 -0.00057 D24 -2.13137 0.00003 -0.00007 0.00064 0.00058 -2.13080 D25 -3.14089 -0.00002 -0.00013 -0.00033 -0.00046 -3.14135 D26 1.01100 0.00002 0.00014 0.00048 0.00062 1.01162 D27 -0.00017 0.00000 -0.00005 0.00003 -0.00002 -0.00019 D28 3.14137 0.00001 -0.00005 0.00012 0.00007 3.14144 D29 3.14149 0.00000 -0.00005 -0.00005 -0.00010 3.14139 D30 -0.00016 0.00000 -0.00005 0.00004 -0.00001 -0.00017 D31 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00002 D32 -3.14156 0.00000 0.00000 0.00002 0.00001 -3.14155 D33 -3.14150 0.00000 0.00000 -0.00012 -0.00011 3.14157 D34 0.00009 0.00000 -0.00001 -0.00007 -0.00008 0.00001 D35 0.00022 -0.00001 -0.00043 0.00007 -0.00036 -0.00014 D36 2.12204 0.00000 -0.00044 0.00021 -0.00023 2.12181 D37 -2.12117 -0.00001 -0.00049 -0.00023 -0.00071 -2.12188 D38 -1.99174 0.00001 -0.00045 0.00020 -0.00025 -1.99199 D39 0.13008 0.00002 -0.00046 0.00034 -0.00012 0.12996 D40 2.17006 0.00001 -0.00050 -0.00010 -0.00060 2.16946 D41 1.99234 -0.00002 -0.00041 0.00005 -0.00036 1.99198 D42 -2.16902 0.00000 -0.00041 0.00019 -0.00022 -2.16924 D43 -0.12904 -0.00002 -0.00046 -0.00025 -0.00071 -0.12975 D44 -0.00009 0.00002 0.00045 0.00005 0.00049 0.00040 D45 -2.12075 -0.00001 0.00046 -0.00043 0.00003 -2.12071 D46 2.12327 -0.00003 0.00024 -0.00070 -0.00046 2.12281 D47 1.99184 0.00002 0.00043 0.00024 0.00067 1.99251 D48 -0.12881 0.00000 0.00044 -0.00023 0.00021 -0.12860 D49 -2.16797 -0.00002 0.00022 -0.00051 -0.00029 -2.16826 D50 -1.99194 0.00002 0.00043 0.00003 0.00047 -1.99147 D51 2.17060 -0.00001 0.00045 -0.00044 0.00001 2.17060 D52 0.13143 -0.00003 0.00022 -0.00071 -0.00049 0.13094 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.737641D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4023 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4191 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,15) 1.4907 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0001 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.7795 -DE/DX = 0.0 ! ! R14 R(11,15) 1.7794 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4464 -DE/DX = 0.0001 ! ! R16 R(11,19) 1.4464 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1099 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1099 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4081 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.192 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1317 -DE/DX = 0.0 ! ! A5 A(1,2,12) 124.443 -DE/DX = 0.0 ! ! A6 A(3,2,12) 115.4253 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1275 -DE/DX = 0.0 ! ! A8 A(2,3,15) 115.4236 -DE/DX = 0.0 ! ! A9 A(4,3,15) 124.4489 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4053 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.4102 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1846 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.5371 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9949 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4676 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.5378 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.9946 -DE/DX = 0.0 ! ! A19 A(12,11,15) 98.647 -DE/DX = 0.0 ! ! A20 A(12,11,18) 109.3577 -DE/DX = 0.0 ! ! A21 A(12,11,19) 109.3496 -DE/DX = 0.0 ! ! A22 A(15,11,18) 109.3593 -DE/DX = 0.0 ! ! A23 A(15,11,19) 109.3702 -DE/DX = 0.0 ! ! A24 A(18,11,19) 118.8607 -DE/DX = 0.0 ! ! A25 A(2,12,11) 105.2541 -DE/DX = 0.0 ! ! A26 A(2,12,13) 111.5655 -DE/DX = 0.0 ! ! A27 A(2,12,14) 111.5603 -DE/DX = 0.0 ! ! A28 A(11,12,13) 112.292 -DE/DX = 0.0 ! ! A29 A(11,12,14) 112.2591 -DE/DX = 0.0 ! ! A30 A(13,12,14) 104.0932 -DE/DX = 0.0 ! ! A31 A(3,15,11) 105.2501 -DE/DX = 0.0 ! ! A32 A(3,15,17) 111.6244 -DE/DX = 0.0 ! ! A33 A(11,15,16) 112.2293 -DE/DX = 0.0 ! ! A34 A(11,15,17) 112.3253 -DE/DX = 0.0 ! ! A35 A(16,15,17) 104.0547 -DE/DX = 0.0 ! ! A36 L(3,15,16,11,-1) 217.4793 -DE/DX = 0.0 ! ! A37 L(3,15,16,11,-2) 121.5045 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0037 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.9773 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9918 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 0.0183 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0045 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.995 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.991 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0095 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0039 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -179.9613 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 179.972 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 0.0145 -DE/DX = 0.0 ! ! D13 D(1,2,12,11) 179.9576 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 57.9145 -DE/DX = 0.0 ! ! D15 D(1,2,12,14) -58.0422 -DE/DX = 0.0 ! ! D16 D(3,2,12,11) -0.0171 -DE/DX = 0.0 ! ! D17 D(3,2,12,13) -122.0602 -DE/DX = 0.0 ! ! D18 D(3,2,12,14) 121.9831 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0106 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.9934 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 179.964 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -0.04 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) -0.0041 -DE/DX = 0.0 ! ! D24 D(2,3,15,17) -122.1188 -DE/DX = 0.0 ! ! D25 D(4,3,15,11) -179.9595 -DE/DX = 0.0 ! ! D26 D(4,3,15,17) 57.9259 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0098 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.987 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.9942 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.009 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.0023 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.9982 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 180.0055 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.005 -DE/DX = 0.0 ! ! D35 D(15,11,12,2) 0.0126 -DE/DX = 0.0 ! ! D36 D(15,11,12,13) 121.5841 -DE/DX = 0.0 ! ! D37 D(15,11,12,14) -121.5338 -DE/DX = 0.0 ! ! D38 D(18,11,12,2) -114.1183 -DE/DX = 0.0 ! ! D39 D(18,11,12,13) 7.4532 -DE/DX = 0.0 ! ! D40 D(18,11,12,14) 124.3353 -DE/DX = 0.0 ! ! D41 D(19,11,12,2) 114.1528 -DE/DX = 0.0 ! ! D42 D(19,11,12,13) -124.2757 -DE/DX = 0.0 ! ! D43 D(19,11,12,14) -7.3936 -DE/DX = 0.0 ! ! D44 D(12,11,15,3) -0.0054 -DE/DX = 0.0 ! ! D45 D(12,11,15,16) -121.5099 -DE/DX = 0.0 ! ! D46 D(12,11,15,17) 121.6547 -DE/DX = 0.0 ! ! D47 D(18,11,15,3) 114.1242 -DE/DX = 0.0 ! ! D48 D(18,11,15,16) -7.3803 -DE/DX = 0.0 ! ! D49 D(18,11,15,17) -124.2158 -DE/DX = 0.0 ! ! D50 D(19,11,15,3) -114.1296 -DE/DX = 0.0 ! ! D51 D(19,11,15,16) 124.366 -DE/DX = 0.0 ! ! D52 D(19,11,15,17) 7.5305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758616 -1.352652 -0.090161 2 6 0 0.448056 -0.663044 -0.188246 3 6 0 0.467954 0.753459 -0.103930 4 6 0 -0.719085 1.459935 0.077171 5 6 0 -1.929570 0.758726 0.175136 6 6 0 -1.949156 -0.634381 0.092231 7 1 0 -0.779106 -2.438979 -0.154350 8 1 0 -0.709171 2.546375 0.142354 9 1 0 -2.859048 1.308998 0.316982 10 1 0 -2.893931 -1.171325 0.169295 11 16 0 2.946933 0.027615 -0.438051 12 6 0 1.776070 -1.311240 -0.382824 13 1 0 1.797799 -1.927858 -1.305399 14 1 0 2.000681 -2.032932 0.429952 15 6 0 1.814053 1.382791 -0.222825 16 1 0 1.854523 2.102052 -1.067168 17 1 0 2.057737 1.998631 0.667762 18 8 0 3.533066 0.097760 -1.758480 19 8 0 3.821956 -0.053264 0.710824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.437287 1.419150 0.000000 4 C 2.817838 2.437150 1.393185 0.000000 5 C 2.428875 2.794027 2.413717 1.402343 0.000000 6 C 1.402343 2.413735 2.794101 2.428881 1.395709 7 H 1.088415 2.158940 3.427734 3.906243 3.414301 8 H 3.906268 3.427658 2.158895 1.088439 2.164750 9 H 3.414961 3.883445 3.399225 2.158642 1.089425 10 H 2.158649 3.399274 3.883518 3.414963 2.157573 11 S 3.969541 2.604572 2.604577 3.969468 4.968984 12 C 2.551862 1.490516 2.460067 3.757233 4.281104 13 H 2.888412 2.160924 3.225133 4.441097 4.827319 14 H 2.889120 2.160881 3.224633 4.440912 4.827542 15 C 3.757509 2.460200 1.490697 2.552006 3.816090 16 H 4.440498 3.224346 2.160812 2.888821 4.203238 17 H 4.442678 3.226195 2.161798 2.889589 4.204600 18 O 4.827579 3.544255 3.544346 4.827620 5.832336 19 O 4.828212 3.544483 3.544567 4.828285 5.833211 6 7 8 9 10 6 C 0.000000 7 H 2.164808 0.000000 8 H 3.414277 4.994666 0.000000 9 H 2.157577 4.312267 2.486679 0.000000 10 H 1.089425 2.486801 4.312215 2.484961 0.000000 11 S 4.969016 4.477492 4.477512 5.993449 5.993498 12 C 3.815904 2.802306 4.618812 5.370260 4.704606 13 H 4.203109 2.868205 5.329132 5.898778 4.975881 14 H 4.203714 2.869407 5.328796 5.899002 4.976699 15 C 4.281353 4.618992 2.802489 4.704754 5.370510 16 H 4.827033 5.328246 2.869302 4.976199 5.898445 17 H 4.828994 5.330659 2.869121 4.977290 5.900517 18 O 5.832317 5.253866 5.254089 6.828891 6.828849 19 O 5.833189 5.254516 5.254750 6.829838 6.829821 11 12 13 14 15 11 S 0.000000 12 C 1.779467 0.000000 13 H 2.428308 1.109880 0.000000 14 H 2.427896 1.109908 1.750328 0.000000 15 C 1.779393 2.699045 3.483192 3.482544 0.000000 16 H 2.427434 3.482104 4.037344 4.400094 1.109906 17 H 2.428661 3.484008 4.402073 4.038974 1.109858 18 O 1.446377 2.639080 2.705469 3.417205 2.639043 19 O 1.446417 2.638982 3.417085 2.704630 2.639248 16 17 18 19 16 H 0.000000 17 H 1.749849 0.000000 18 O 2.704183 3.417098 0.000000 19 O 3.417226 2.706399 2.490729 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 1.903629 1.408941 -0.000039 2 6 0 0.698617 0.709524 0.000477 3 6 0 0.698620 -0.709625 0.000653 4 6 0 1.903604 -1.408897 0.000228 5 6 0 3.112308 -0.697842 -0.000147 6 6 0 3.112324 0.697868 -0.000303 7 1 0 1.908877 2.497342 -0.000310 8 1 0 1.908977 -2.497323 0.000253 9 1 0 4.055821 -1.242480 -0.000264 10 1 0 4.055851 1.242480 -0.000624 11 16 0 -1.807436 -0.000048 -0.000109 12 6 0 -0.647539 1.349449 0.000310 13 1 0 -0.780695 2.019317 -0.874550 14 1 0 -0.781225 2.018465 0.875777 15 6 0 -0.647713 -1.349596 0.000304 16 1 0 -0.780991 -2.018027 -0.875668 17 1 0 -0.781889 -2.020509 0.874179 18 8 0 -2.542570 0.000015 -1.245736 19 8 0 -2.543535 0.000306 1.244993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276524 0.6758463 0.5999914 ********************************************************************** 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 -- -1.17795 -1.11937 -1.04469 -1.03178 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89283 -0.79313 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64537 -0.59843 -0.59573 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53904 -0.53415 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42111 -0.40654 -0.37286 -0.36104 Alpha virt. eigenvalues -- -0.00755 -0.00749 0.02413 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10711 0.12245 0.13359 0.13877 0.14558 Alpha virt. eigenvalues -- 0.15938 0.16282 0.16475 0.16962 0.17225 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32228 0.32737 Alpha virt. eigenvalues -- 0.32966 0.34541 0.36211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169643 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956985 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956984 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169640 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137225 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137198 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842477 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842479 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848847 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848849 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555410 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797172 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772856 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.797165 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772895 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772850 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924235 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924225 Mulliken charges: 1 1 C -0.169643 2 C 0.043015 3 C 0.043016 4 C -0.169640 5 C -0.137225 6 C -0.137198 7 H 0.157523 8 H 0.157521 9 H 0.151153 10 H 0.151151 11 S 2.444590 12 C -0.797172 13 H 0.227135 14 H 0.227144 15 C -0.797165 16 H 0.227105 17 H 0.227150 18 O -0.924235 19 O -0.924225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012120 2 C 0.043015 3 C 0.043016 4 C -0.012119 5 C 0.013928 6 C 0.013953 11 S 2.444590 12 C -0.342893 15 C -0.342910 18 O -0.924235 19 O -0.924225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5839 Y= -0.0026 Z= -0.0008 Tot= 5.5839 N-N= 3.409559118506D+02 E-N=-6.097532061058D+02 KE=-3.445657953075D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.7586159602,-1.3526524712,-0.0 901605932|C,0.4480562267,-0.6630439367,-0.1882463402|C,0.4679537548,0. 7534589386,-0.1039297963|C,-0.7190845146,1.4599346706,0.0771714777|C,- 1.9295703564,0.7587261089,0.1751361858|C,-1.9491561471,-0.6343811901,0 .0922312259|H,-0.779106076,-2.4389792862,-0.1543504415|H,-0.7091705067 ,2.5463753864,0.1423535455|H,-2.8590479648,1.3089976205,0.3169819062|H ,-2.8939309121,-1.1713251313,0.1692948939|S,2.9469325383,0.0276151445, -0.4380508476|C,1.7760696271,-1.3112401884,-0.382824464|H,1.7977991278 ,-1.9278583049,-1.3053993492|H,2.0006805438,-2.0329324802,0.4299524055 |C,1.8140531212,1.382790744,-0.2228247842|H,1.8545232171,2.1020521822, -1.0671680882|H,2.0577368167,1.9986309214,0.6677616818|O,3.5330656995, 0.0977600704,-1.7584802745|O,3.8219562748,-0.0532639387,0.7108240365|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016449|RMSD=4.947e-009|RMSF= 4.190e-005|Dipole=-2.1819424,0.0164795,0.2551025|PG=C01 [X(C8H8O2S1)]| |@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 15:17:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7586159602,-1.3526524712,-0.0901605932 C,0,0.4480562267,-0.6630439367,-0.1882463402 C,0,0.4679537548,0.7534589386,-0.1039297963 C,0,-0.7190845146,1.4599346706,0.0771714777 C,0,-1.9295703564,0.7587261089,0.1751361858 C,0,-1.9491561471,-0.6343811901,0.0922312259 H,0,-0.779106076,-2.4389792862,-0.1543504415 H,0,-0.7091705067,2.5463753864,0.1423535455 H,0,-2.8590479648,1.3089976205,0.3169819062 H,0,-2.8939309121,-1.1713251313,0.1692948939 S,0,2.9469325383,0.0276151445,-0.4380508476 C,0,1.7760696271,-1.3112401884,-0.382824464 H,0,1.7977991278,-1.9278583049,-1.3053993492 H,0,2.0006805438,-2.0329324802,0.4299524055 C,0,1.8140531212,1.382790744,-0.2228247842 H,0,1.8545232171,2.1020521822,-1.0671680882 H,0,2.0577368167,1.9986309214,0.6677616818 O,0,3.5330656995,0.0977600704,-1.7584802745 O,0,3.8219562748,-0.0532639387,0.7108240365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4023 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4191 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.4907 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4023 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3957 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.7795 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.7794 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4464 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4464 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1099 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.3999 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4081 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.192 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1317 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 124.443 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 115.4253 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1275 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 115.4236 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 124.4489 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.4053 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.4102 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1846 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.468 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.5371 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9949 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4676 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.5378 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.9946 calculate D2E/DX2 analytically ! ! A19 A(12,11,15) 98.647 calculate D2E/DX2 analytically ! ! A20 A(12,11,18) 109.3577 calculate D2E/DX2 analytically ! ! A21 A(12,11,19) 109.3496 calculate D2E/DX2 analytically ! ! A22 A(15,11,18) 109.3593 calculate D2E/DX2 analytically ! ! A23 A(15,11,19) 109.3702 calculate D2E/DX2 analytically ! ! A24 A(18,11,19) 118.8607 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 105.2541 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 111.5655 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 111.5603 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 112.292 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 112.2591 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 104.0932 calculate D2E/DX2 analytically ! ! A31 A(3,15,11) 105.2501 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 111.6244 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 112.2293 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 112.3253 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 104.0547 calculate D2E/DX2 analytically ! ! A36 L(3,15,16,11,-1) 217.4793 calculate D2E/DX2 analytically ! ! A37 L(3,15,16,11,-2) 121.5045 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0037 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -179.9773 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9918 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 0.0183 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0045 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.995 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.991 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0095 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0039 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -179.9613 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 179.972 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 0.0145 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,11) 179.9576 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 57.9145 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -58.0422 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,11) -0.0171 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,13) -122.0602 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,14) 121.9831 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0106 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.9934 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 179.964 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -0.04 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) -0.0041 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,17) -122.1188 calculate D2E/DX2 analytically ! ! D25 D(4,3,15,11) -179.9595 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,17) 57.9259 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0098 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.987 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.9942 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.009 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.0023 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.9982 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.9945 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.005 calculate D2E/DX2 analytically ! ! D35 D(15,11,12,2) 0.0126 calculate D2E/DX2 analytically ! ! D36 D(15,11,12,13) 121.5841 calculate D2E/DX2 analytically ! ! D37 D(15,11,12,14) -121.5338 calculate D2E/DX2 analytically ! ! D38 D(18,11,12,2) -114.1183 calculate D2E/DX2 analytically ! ! D39 D(18,11,12,13) 7.4532 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,14) 124.3353 calculate D2E/DX2 analytically ! ! D41 D(19,11,12,2) 114.1528 calculate D2E/DX2 analytically ! ! D42 D(19,11,12,13) -124.2757 calculate D2E/DX2 analytically ! ! D43 D(19,11,12,14) -7.3936 calculate D2E/DX2 analytically ! ! D44 D(12,11,15,3) -0.0054 calculate D2E/DX2 analytically ! ! D45 D(12,11,15,16) -121.5099 calculate D2E/DX2 analytically ! ! D46 D(12,11,15,17) 121.6547 calculate D2E/DX2 analytically ! ! D47 D(18,11,15,3) 114.1242 calculate D2E/DX2 analytically ! ! D48 D(18,11,15,16) -7.3803 calculate D2E/DX2 analytically ! ! D49 D(18,11,15,17) -124.2158 calculate D2E/DX2 analytically ! ! D50 D(19,11,15,3) -114.1296 calculate D2E/DX2 analytically ! ! D51 D(19,11,15,16) 124.366 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,17) 7.5305 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 -0.758616 -1.352652 -0.090161 2 6 0 0.448056 -0.663044 -0.188246 3 6 0 0.467954 0.753459 -0.103930 4 6 0 -0.719085 1.459935 0.077171 5 6 0 -1.929570 0.758726 0.175136 6 6 0 -1.949156 -0.634381 0.092231 7 1 0 -0.779106 -2.438979 -0.154350 8 1 0 -0.709171 2.546375 0.142354 9 1 0 -2.859048 1.308998 0.316982 10 1 0 -2.893931 -1.171325 0.169295 11 16 0 2.946933 0.027615 -0.438051 12 6 0 1.776070 -1.311240 -0.382824 13 1 0 1.797799 -1.927858 -1.305399 14 1 0 2.000681 -2.032932 0.429952 15 6 0 1.814053 1.382791 -0.222825 16 1 0 1.854523 2.102052 -1.067168 17 1 0 2.057737 1.998631 0.667762 18 8 0 3.533066 0.097760 -1.758480 19 8 0 3.821956 -0.053264 0.710824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.437287 1.419150 0.000000 4 C 2.817838 2.437150 1.393185 0.000000 5 C 2.428875 2.794027 2.413717 1.402343 0.000000 6 C 1.402343 2.413735 2.794101 2.428881 1.395709 7 H 1.088415 2.158940 3.427734 3.906243 3.414301 8 H 3.906268 3.427658 2.158895 1.088439 2.164750 9 H 3.414961 3.883445 3.399225 2.158642 1.089425 10 H 2.158649 3.399274 3.883518 3.414963 2.157573 11 S 3.969541 2.604572 2.604577 3.969468 4.968984 12 C 2.551862 1.490516 2.460067 3.757233 4.281104 13 H 2.888412 2.160924 3.225133 4.441097 4.827319 14 H 2.889120 2.160881 3.224633 4.440912 4.827542 15 C 3.757509 2.460200 1.490697 2.552006 3.816090 16 H 4.440498 3.224346 2.160812 2.888821 4.203238 17 H 4.442678 3.226195 2.161798 2.889589 4.204600 18 O 4.827579 3.544255 3.544346 4.827620 5.832336 19 O 4.828212 3.544483 3.544567 4.828285 5.833211 6 7 8 9 10 6 C 0.000000 7 H 2.164808 0.000000 8 H 3.414277 4.994666 0.000000 9 H 2.157577 4.312267 2.486679 0.000000 10 H 1.089425 2.486801 4.312215 2.484961 0.000000 11 S 4.969016 4.477492 4.477512 5.993449 5.993498 12 C 3.815904 2.802306 4.618812 5.370260 4.704606 13 H 4.203109 2.868205 5.329132 5.898778 4.975881 14 H 4.203714 2.869407 5.328796 5.899002 4.976699 15 C 4.281353 4.618992 2.802489 4.704754 5.370510 16 H 4.827033 5.328246 2.869302 4.976199 5.898445 17 H 4.828994 5.330659 2.869121 4.977290 5.900517 18 O 5.832317 5.253866 5.254089 6.828891 6.828849 19 O 5.833189 5.254516 5.254750 6.829838 6.829821 11 12 13 14 15 11 S 0.000000 12 C 1.779467 0.000000 13 H 2.428308 1.109880 0.000000 14 H 2.427896 1.109908 1.750328 0.000000 15 C 1.779393 2.699045 3.483192 3.482544 0.000000 16 H 2.427434 3.482104 4.037344 4.400094 1.109906 17 H 2.428661 3.484008 4.402073 4.038974 1.109858 18 O 1.446377 2.639080 2.705469 3.417205 2.639043 19 O 1.446417 2.638982 3.417085 2.704630 2.639248 16 17 18 19 16 H 0.000000 17 H 1.749849 0.000000 18 O 2.704183 3.417098 0.000000 19 O 3.417226 2.706399 2.490729 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 1.903629 1.408941 -0.000039 2 6 0 0.698617 0.709524 0.000477 3 6 0 0.698620 -0.709625 0.000653 4 6 0 1.903604 -1.408897 0.000228 5 6 0 3.112308 -0.697842 -0.000147 6 6 0 3.112324 0.697868 -0.000303 7 1 0 1.908877 2.497342 -0.000310 8 1 0 1.908977 -2.497323 0.000253 9 1 0 4.055821 -1.242480 -0.000264 10 1 0 4.055851 1.242480 -0.000624 11 16 0 -1.807436 -0.000048 -0.000109 12 6 0 -0.647539 1.349449 0.000310 13 1 0 -0.780695 2.019317 -0.874550 14 1 0 -0.781225 2.018465 0.875777 15 6 0 -0.647713 -1.349596 0.000304 16 1 0 -0.780991 -2.018027 -0.875668 17 1 0 -0.781889 -2.020509 0.874179 18 8 0 -2.542570 0.000015 -1.245736 19 8 0 -2.543535 0.000306 1.244993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276524 0.6758463 0.5999914 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 340.9559118506 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Cheletropic_Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644903458 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.00D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.50D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.57 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 -- -1.17795 -1.11937 -1.04469 -1.03178 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89283 -0.79313 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64537 -0.59843 -0.59573 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53904 -0.53415 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42111 -0.40654 -0.37286 -0.36104 Alpha virt. eigenvalues -- -0.00755 -0.00749 0.02413 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10711 0.12245 0.13359 0.13877 0.14558 Alpha virt. eigenvalues -- 0.15938 0.16282 0.16475 0.16962 0.17225 Alpha virt. eigenvalues -- 0.17727 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32228 0.32737 Alpha virt. eigenvalues -- 0.32966 0.34541 0.36211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169643 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956985 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956984 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169639 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137225 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137198 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842477 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842479 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848847 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848849 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555410 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797172 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772856 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.797165 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772895 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772850 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924235 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924225 Mulliken charges: 1 1 C -0.169643 2 C 0.043015 3 C 0.043016 4 C -0.169639 5 C -0.137225 6 C -0.137198 7 H 0.157523 8 H 0.157521 9 H 0.151153 10 H 0.151151 11 S 2.444590 12 C -0.797172 13 H 0.227135 14 H 0.227144 15 C -0.797165 16 H 0.227105 17 H 0.227150 18 O -0.924235 19 O -0.924225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012120 2 C 0.043015 3 C 0.043016 4 C -0.012119 5 C 0.013928 6 C 0.013953 11 S 2.444590 12 C -0.342893 15 C -0.342910 18 O -0.924235 19 O -0.924225 APT charges: 1 1 C -0.190109 2 C 0.135125 3 C 0.135119 4 C -0.190057 5 C -0.187417 6 C -0.187287 7 H 0.187807 8 H 0.187800 9 H 0.190328 10 H 0.190322 11 S 3.461814 12 C -1.152730 13 H 0.271863 14 H 0.271857 15 C -1.152771 16 H 0.271782 17 H 0.271979 18 O -1.257649 19 O -1.257691 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002302 2 C 0.135125 3 C 0.135119 4 C -0.002257 5 C 0.002910 6 C 0.003034 11 S 3.461814 12 C -0.609010 15 C -0.609010 18 O -1.257649 19 O -1.257691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5839 Y= -0.0026 Z= -0.0008 Tot= 5.5839 N-N= 3.409559118506D+02 E-N=-6.097532060947D+02 KE=-3.445657953109D+01 Exact polarizability: 112.842 0.002 89.450 -0.018 -0.002 42.424 Approx polarizability: 83.512 0.001 79.038 -0.019 -0.003 32.948 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 --- -6.0569 -2.2206 -0.6849 -0.0094 0.1140 0.4218 Low frequencies --- 51.3527 127.7073 230.3811 Diagonal vibrational polarizability: 47.8257850 41.0308439 109.5952534 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 -- 51.3523 127.7073 230.3810 Red. masses -- 5.0448 3.8444 3.5013 Frc consts -- 0.0078 0.0369 0.1095 IR Inten -- 7.7865 0.0000 12.2130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 2 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.20 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 5 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 13 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 14 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 15 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 16 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 17 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 18 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.3361 298.7425 299.2835 Red. masses -- 3.2572 10.8263 5.8769 Frc consts -- 0.1331 0.5693 0.3101 IR Inten -- 0.0000 13.1291 20.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 4 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 5 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.04 0.23 0.00 0.00 0.07 -0.16 0.00 7 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.38 0.04 0.00 8 1 0.00 0.00 0.03 0.22 0.03 0.00 -0.37 0.04 0.00 9 1 0.00 0.00 0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 13 1 -0.03 0.24 0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 14 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 16 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 17 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 18 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.8335 403.9794 450.0047 Red. masses -- 2.6815 2.5579 6.7341 Frc consts -- 0.1667 0.2460 0.8035 IR Inten -- 7.9597 14.2763 151.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 7 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.11 -0.11 0.15 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 13 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 14 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 15 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 16 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 1 0.01 -0.30 -0.36 -0.12 -0.12 -0.12 -0.30 0.17 0.00 18 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.8923 495.8801 535.1728 Red. masses -- 2.3525 12.6008 6.0895 Frc consts -- 0.2868 1.8256 1.0276 IR Inten -- 0.0017 151.6329 0.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 2 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 5 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 7 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 9 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 13 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 14 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 15 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 16 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 17 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 18 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9609 637.9024 796.5327 Red. masses -- 6.5185 2.5555 1.1838 Frc consts -- 1.3232 0.6127 0.4425 IR Inten -- 22.9948 0.0001 43.6595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 13 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 14 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 15 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 16 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 17 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 18 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 798.0114 824.5812 850.1551 Red. masses -- 4.5334 5.8570 6.3757 Frc consts -- 1.7009 2.3463 2.7150 IR Inten -- 38.4395 11.9099 198.7721 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 2 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 3 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 4 6 0.03 -0.06 0.00 0.05 0.24 0.00 -0.05 0.02 0.00 5 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 6 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 7 1 0.03 0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 8 1 0.04 -0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 9 1 0.01 0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 10 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 11 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 12 6 0.15 0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 13 1 0.26 0.32 0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 14 1 0.26 0.32 -0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 15 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 16 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 17 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 0.26 -0.27 -0.03 18 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 19 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 874.5575 885.0445 900.1381 Red. masses -- 1.4873 2.9394 1.8412 Frc consts -- 0.6702 1.3566 0.8790 IR Inten -- 0.0001 11.8319 61.8659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 8 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 9 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 13 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 14 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 15 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 16 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 17 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.1908 956.4643 983.6234 Red. masses -- 1.4431 1.4836 1.6449 Frc consts -- 0.7090 0.7997 0.9376 IR Inten -- 0.0001 1.9633 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.01 3 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.08 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.15 6 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 0.32 8 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 0.60 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 0.16 0.21 0.09 0.17 0.10 0.03 0.07 0.02 0.00 14 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 15 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 16 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 17 1 0.16 -0.21 -0.09 -0.17 0.09 0.03 0.07 -0.02 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.5723 1035.9335 1052.2608 Red. masses -- 15.5952 1.2136 1.1911 Frc consts -- 9.7210 0.7674 0.7770 IR Inten -- 438.2317 93.0073 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 9 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 13 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 14 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 15 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 16 1 0.11 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 17 1 0.12 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 18 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.3827 1136.9599 1146.4260 Red. masses -- 3.4468 1.4854 1.5250 Frc consts -- 2.3529 1.1313 1.1809 IR Inten -- 76.9828 16.4447 7.7315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 2 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 3 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 5 6 0.06 0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.06 -0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 9 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 10 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 11 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 13 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 14 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 15 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 16 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 18 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7731 1204.1275 1209.0218 Red. masses -- 6.4051 1.1303 1.1623 Frc consts -- 5.3061 0.9656 1.0010 IR Inten -- 627.9669 131.0533 29.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.12 0.01 0.00 8 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 9 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 11 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 13 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 0.19 0.35 0.27 14 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 15 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 16 1 0.33 -0.26 0.09 0.18 -0.35 0.26 0.19 -0.34 0.26 17 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 0.19 -0.34 -0.26 18 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.1574 1232.4197 1246.4125 Red. masses -- 1.1973 1.2291 1.3707 Frc consts -- 1.0485 1.0999 1.2546 IR Inten -- 55.7646 121.2072 290.7943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 2 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 3 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 4 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 5 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 6 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 7 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 8 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 9 1 -0.14 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.27 0.00 10 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.27 0.00 11 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 12 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 13 1 0.39 -0.15 -0.18 -0.14 0.16 0.17 -0.39 0.09 0.14 14 1 0.39 -0.15 0.18 -0.14 0.16 -0.17 -0.39 0.09 -0.15 15 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 16 1 -0.40 -0.14 0.18 -0.14 -0.16 0.16 -0.39 -0.08 0.14 17 1 -0.40 -0.14 -0.18 -0.14 -0.15 -0.16 -0.39 -0.08 -0.14 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0236 1288.5711 1374.3333 Red. masses -- 1.9415 1.5756 3.9727 Frc consts -- 1.8046 1.5414 4.4209 IR Inten -- 51.7900 0.2246 58.1235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 4 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 5 6 -0.02 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 6 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 8 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 9 1 -0.07 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 11 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 13 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 14 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 15 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 16 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 17 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1498.3296 1519.2399 1642.1823 Red. masses -- 5.1501 5.5911 10.3494 Frc consts -- 6.8121 7.6032 16.4441 IR Inten -- 6.2091 78.2704 0.7349 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.08 0.21 0.00 2 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 3 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 4 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 0.00 5 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 6 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 7 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 8 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 9 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 10 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 13 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 14 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 15 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 16 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 17 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1659.9473 2657.9690 2659.2763 Red. masses -- 11.3502 1.0841 1.0853 Frc consts -- 18.4265 4.5123 4.5221 IR Inten -- 2.6564 0.4791 325.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 13 1 -0.03 -0.02 -0.03 -0.06 0.31 -0.36 0.07 -0.33 0.39 14 1 -0.03 -0.02 0.03 0.06 -0.31 -0.36 -0.07 0.33 0.39 15 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 16 1 0.03 -0.02 0.03 0.07 0.33 0.39 0.06 0.31 0.36 17 1 0.03 -0.02 -0.03 -0.07 -0.33 0.39 -0.06 -0.31 0.36 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.2858 2745.6396 2747.2084 Red. masses -- 1.0499 1.0532 1.0690 Frc consts -- 4.6450 4.6778 4.7536 IR Inten -- 265.1874 24.0020 4.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 7 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 8 1 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 0.28 0.00 9 1 0.06 -0.03 0.00 0.01 0.00 0.00 0.55 -0.32 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 13 1 0.06 -0.30 0.39 0.06 -0.28 0.38 -0.01 0.05 -0.06 14 1 0.06 -0.29 -0.39 0.06 -0.28 -0.38 -0.01 0.05 0.06 15 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 16 1 -0.06 -0.29 -0.38 0.06 0.29 0.39 0.01 0.05 0.07 17 1 -0.06 -0.29 0.38 0.06 0.29 -0.38 0.01 0.05 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8410 2758.3048 2767.5664 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 89.1527 332.0445 81.3599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 9 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 10 1 -0.45 -0.26 0.00 0.25 0.14 0.00 0.41 0.24 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 14 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 17 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 713.998972670.342573007.94524 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12131 0.03244 0.02880 Rotational constants (GHZ): 2.52765 0.67585 0.59999 Zero-point vibrational energy 357593.1 (Joules/Mol) 85.46680 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.88 183.74 331.47 378.88 429.82 (Kelvin) 430.60 467.36 581.24 647.46 654.49 713.46 769.99 844.50 917.80 1146.03 1148.16 1186.39 1223.18 1258.29 1273.38 1295.10 1313.88 1376.14 1415.21 1479.88 1490.48 1513.97 1548.67 1635.83 1649.45 1706.06 1732.47 1739.51 1754.09 1773.17 1793.31 1807.14 1853.96 1977.36 2155.76 2185.84 2362.73 2388.29 3824.22 3826.10 3942.66 3950.36 3952.62 3962.16 3968.58 3981.91 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101637 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.036 22.349 Vibration 1 0.596 1.977 4.765 Vibration 2 0.611 1.925 2.980 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.640 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.286 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177891D-46 -46.749846 -107.645499 Total V=0 0.790088D+16 15.897675 36.605750 Vib (Bot) 0.242396D-60 -60.615474 -139.572287 Vib (Bot) 1 0.402505D+01 0.604771 1.392538 Vib (Bot) 2 0.159726D+01 0.203375 0.468288 Vib (Bot) 3 0.854782D+00 -0.068145 -0.156909 Vib (Bot) 4 0.736365D+00 -0.132907 -0.306030 Vib (Bot) 5 0.637041D+00 -0.195833 -0.450922 Vib (Bot) 6 0.635696D+00 -0.196750 -0.453034 Vib (Bot) 7 0.577023D+00 -0.238807 -0.549872 Vib (Bot) 8 0.439913D+00 -0.356633 -0.821179 Vib (Bot) 9 0.381077D+00 -0.418987 -0.964753 Vib (Bot) 10 0.375484D+00 -0.425409 -0.979540 Vib (Bot) 11 0.332647D+00 -0.478016 -1.100673 Vib (Bot) 12 0.297394D+00 -0.526668 -1.212697 Vib (Bot) 13 0.257800D+00 -0.588717 -1.355571 Vib (V=0) 0.107658D+03 2.032047 4.678962 Vib (V=0) 1 0.455599D+01 0.658583 1.516442 Vib (V=0) 2 0.217369D+01 0.337197 0.776426 Vib (V=0) 3 0.149028D+01 0.173268 0.398963 Vib (V=0) 4 0.139007D+01 0.143038 0.329358 Vib (V=0) 5 0.130983D+01 0.117214 0.269896 Vib (V=0) 6 0.130877D+01 0.116864 0.269088 Vib (V=0) 7 0.126352D+01 0.101581 0.233898 Vib (V=0) 8 0.116598D+01 0.066689 0.153558 Vib (V=0) 9 0.112867D+01 0.052565 0.121036 Vib (V=0) 10 0.112529D+01 0.051265 0.118041 Vib (V=0) 11 0.110054D+01 0.041608 0.095805 Vib (V=0) 12 0.108176D+01 0.034130 0.078588 Vib (V=0) 13 0.106255D+01 0.026349 0.060670 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857262D+06 5.933114 13.661499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054196 0.000030170 -0.000000452 2 6 -0.000080595 -0.000031738 -0.000015734 3 6 0.000080699 0.000049353 0.000005919 4 6 -0.000003204 0.000047318 0.000026423 5 6 0.000000574 0.000071611 0.000011985 6 6 0.000004138 -0.000081693 0.000001002 7 1 -0.000004380 -0.000003223 0.000003614 8 1 -0.000000223 -0.000001397 -0.000000141 9 1 -0.000000252 0.000002026 -0.000005590 10 1 0.000000063 -0.000002494 -0.000001986 11 16 0.000046691 -0.000066327 0.000088974 12 6 -0.000043239 0.000000749 0.000038091 13 1 0.000031688 0.000001712 -0.000021826 14 1 0.000019592 -0.000025556 0.000009501 15 6 -0.000115624 -0.000004196 -0.000102169 16 1 -0.000004494 0.000056188 -0.000037246 17 1 -0.000013851 -0.000080065 0.000042763 18 8 0.000014967 0.000022739 -0.000072395 19 8 0.000013256 0.000014823 0.000029266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115624 RMS 0.000041899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096262 RMS 0.000022844 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 --- 0.00108 0.00580 0.01177 0.01231 0.01387 Eigenvalues --- 0.01662 0.02168 0.02547 0.02744 0.02786 Eigenvalues --- 0.03021 0.03125 0.03178 0.03353 0.05098 Eigenvalues --- 0.06033 0.06393 0.07590 0.07700 0.07759 Eigenvalues --- 0.08924 0.09008 0.10752 0.10925 0.10967 Eigenvalues --- 0.10995 0.14896 0.15304 0.15450 0.16096 Eigenvalues --- 0.16498 0.21658 0.22235 0.24324 0.25037 Eigenvalues --- 0.25125 0.26294 0.26405 0.27465 0.28071 Eigenvalues --- 0.28317 0.28560 0.36567 0.39078 0.46358 Eigenvalues --- 0.46737 0.51623 0.52355 0.53760 0.54454 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 62.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052110 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00006 0.00000 -0.00012 -0.00012 2.63280 R2 2.65004 0.00000 0.00000 -0.00001 -0.00001 2.65004 R3 2.05681 0.00000 0.00000 0.00002 0.00002 2.05683 R4 2.68180 0.00003 0.00000 0.00007 0.00007 2.68187 R5 2.81667 0.00004 0.00000 0.00007 0.00007 2.81674 R6 2.63274 0.00002 0.00000 0.00006 0.00006 2.63280 R7 2.81701 -0.00010 0.00000 -0.00027 -0.00027 2.81674 R8 2.65004 0.00000 0.00000 -0.00001 -0.00001 2.65004 R9 2.05685 0.00000 0.00000 -0.00002 -0.00002 2.05683 R10 2.63751 0.00008 0.00000 0.00016 0.00016 2.63767 R11 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05870 R13 3.36271 0.00001 0.00000 0.00008 0.00008 3.36278 R14 3.36257 0.00004 0.00000 0.00022 0.00022 3.36278 R15 2.73326 0.00007 0.00000 0.00012 0.00012 2.73338 R16 2.73333 0.00003 0.00000 0.00005 0.00005 2.73338 R17 2.09737 0.00002 0.00000 0.00010 0.00010 2.09747 R18 2.09742 0.00003 0.00000 0.00005 0.00005 2.09747 R19 2.09742 0.00006 0.00000 0.00005 0.00005 2.09747 R20 2.09733 -0.00001 0.00000 0.00014 0.00014 2.09747 A1 2.08392 0.00000 0.00000 0.00000 0.00000 2.08393 A2 2.10152 0.00000 0.00000 0.00007 0.00007 2.10158 A3 2.09775 -0.00001 0.00000 -0.00007 -0.00007 2.09768 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.17194 0.00000 0.00000 0.00003 0.00003 2.17197 A6 2.01455 -0.00001 0.00000 -0.00003 -0.00003 2.01453 A7 2.09662 0.00002 0.00000 0.00007 0.00007 2.09669 A8 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A9 2.17204 -0.00002 0.00000 -0.00007 -0.00007 2.17197 A10 2.08402 -0.00003 0.00000 -0.00009 -0.00009 2.08393 A11 2.10155 0.00001 0.00000 0.00003 0.00003 2.10158 A12 2.09762 0.00001 0.00000 0.00006 0.00006 2.09768 A13 2.10256 -0.00001 0.00000 0.00001 0.00001 2.10257 A14 2.08632 0.00000 0.00000 0.00002 0.00002 2.08634 A15 2.09431 0.00001 0.00000 -0.00003 -0.00003 2.09428 A16 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A17 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A18 2.09430 0.00000 0.00000 -0.00002 -0.00002 2.09428 A19 1.72171 -0.00002 0.00000 -0.00014 -0.00014 1.72158 A20 1.90865 0.00002 0.00000 0.00002 0.00002 1.90867 A21 1.90851 0.00001 0.00000 0.00016 0.00016 1.90867 A22 1.90868 -0.00002 0.00000 -0.00001 -0.00001 1.90867 A23 1.90887 0.00000 0.00000 -0.00020 -0.00020 1.90867 A24 2.07451 0.00001 0.00000 0.00012 0.00012 2.07463 A25 1.83703 -0.00001 0.00000 0.00004 0.00004 1.83707 A26 1.94718 0.00002 0.00000 0.00013 0.00013 1.94732 A27 1.94709 0.00001 0.00000 0.00022 0.00022 1.94732 A28 1.95987 -0.00002 0.00000 -0.00047 -0.00047 1.95940 A29 1.95929 -0.00001 0.00000 0.00010 0.00010 1.95940 A30 1.81677 0.00000 0.00000 -0.00003 -0.00003 1.81674 A31 1.83696 0.00003 0.00000 0.00011 0.00011 1.83707 A32 1.94821 -0.00003 0.00000 -0.00089 -0.00090 1.94732 A33 1.95877 0.00001 0.00000 0.00063 0.00063 1.95940 A34 1.96045 -0.00004 0.00000 -0.00105 -0.00105 1.95939 A35 1.81610 0.00003 0.00000 0.00064 0.00064 1.81674 A36 3.79573 0.00004 0.00000 0.00074 0.00074 3.79647 A37 2.12065 0.00002 0.00000 0.00109 0.00109 2.12175 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 -3.14120 -0.00001 0.00000 -0.00040 -0.00040 -3.14159 D3 3.14145 0.00000 0.00000 0.00014 0.00014 -3.14159 D4 0.00032 -0.00001 0.00000 -0.00032 -0.00032 0.00000 D5 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D6 -3.14151 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D7 -3.14144 -0.00001 0.00000 -0.00016 -0.00016 -3.14159 D8 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D9 -0.00007 0.00001 0.00000 0.00007 0.00007 0.00000 D10 -3.14092 0.00000 0.00000 -0.00067 -0.00067 3.14159 D11 3.14110 0.00002 0.00000 0.00049 0.00049 3.14159 D12 0.00025 0.00001 0.00000 -0.00025 -0.00025 0.00000 D13 3.14085 0.00001 0.00000 0.00074 0.00074 3.14159 D14 1.01080 0.00002 0.00000 0.00121 0.00121 1.01201 D15 -1.01303 0.00001 0.00000 0.00102 0.00102 -1.01201 D16 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D17 -2.13035 0.00001 0.00000 0.00077 0.00077 -2.12959 D18 2.12901 0.00000 0.00000 0.00058 0.00058 2.12959 D19 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D20 -3.14148 0.00000 0.00000 -0.00011 -0.00011 -3.14159 D21 3.14096 0.00000 0.00000 0.00063 0.00063 -3.14159 D22 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D23 -0.00007 -0.00002 0.00000 0.00007 0.00007 0.00000 D24 -2.13137 0.00003 0.00000 0.00179 0.00179 -2.12958 D25 -3.14089 -0.00002 0.00000 -0.00071 -0.00071 -3.14159 D26 1.01100 0.00002 0.00000 0.00101 0.00101 1.01201 D27 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D28 3.14137 0.00001 0.00000 0.00023 0.00023 3.14159 D29 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D30 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D31 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D32 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D33 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14159 D34 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D35 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D36 2.12204 0.00000 0.00000 -0.00029 -0.00029 2.12175 D37 -2.12117 -0.00001 0.00000 -0.00058 -0.00058 -2.12175 D38 -1.99174 0.00001 0.00000 -0.00015 -0.00015 -1.99189 D39 0.13008 0.00002 0.00000 -0.00023 -0.00023 0.12985 D40 2.17006 0.00001 0.00000 -0.00052 -0.00052 2.16954 D41 1.99234 -0.00002 0.00000 -0.00045 -0.00045 1.99189 D42 -2.16902 0.00000 0.00000 -0.00052 -0.00052 -2.16954 D43 -0.12904 -0.00002 0.00000 -0.00081 -0.00081 -0.12985 D44 -0.00009 0.00002 0.00000 0.00009 0.00009 0.00000 D45 -2.12075 -0.00001 0.00000 -0.00100 -0.00100 -2.12175 D46 2.12327 -0.00003 0.00000 -0.00153 -0.00153 2.12174 D47 1.99184 0.00002 0.00000 0.00005 0.00005 1.99189 D48 -0.12881 0.00000 0.00000 -0.00104 -0.00104 -0.12985 D49 -2.16797 -0.00002 0.00000 -0.00157 -0.00157 -2.16955 D50 -1.99194 0.00002 0.00000 0.00004 0.00004 -1.99189 D51 2.17060 -0.00001 0.00000 -0.00105 -0.00105 2.16954 D52 0.13143 -0.00003 0.00000 -0.00158 -0.00158 0.12985 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002821 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-2.982377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7586159602,-1.3526524712,-0.0901605932|C, 0.4480562267,-0.6630439367,-0.1882463402|C,0.4679537548,0.7534589386,- 0.1039297963|C,-0.7190845146,1.4599346706,0.0771714777|C,-1.9295703564 ,0.7587261089,0.1751361858|C,-1.9491561471,-0.6343811901,0.0922312259| H,-0.779106076,-2.4389792862,-0.1543504415|H,-0.7091705067,2.546375386 4,0.1423535455|H,-2.8590479648,1.3089976205,0.3169819062|H,-2.89393091 21,-1.1713251313,0.1692948939|S,2.9469325383,0.0276151445,-0.438050847 6|C,1.7760696271,-1.3112401884,-0.382824464|H,1.7977991278,-1.92785830 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 15:17:54 2018.