Entering Link 1 = C:\G09W\l1.exe PID= 1524. 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. 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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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _endo_product_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=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; -------------------------- exercise3_endo_product_pm6 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.44935 -0.8042 0.5888 C 1.42809 -1.34418 0.45946 C 0.50011 -0.27552 0.85663 C 0.77314 1.05824 0.3283 C 1.82057 1.10045 -0.6426 C 3.19474 0.1716 -0.17982 H -1.2346 0.18912 2.06135 H 2.95455 -1.77017 0.59126 H 1.21522 -2.33607 0.85702 C -0.66792 -0.56092 1.52213 C -0.1189 2.08157 0.50063 H 1.9738 1.97927 -0.99728 H 4.058 0.33398 -0.8215 H -0.04758 3.00926 -0.05417 H -0.89953 -1.56743 1.847 H -0.8762 2.10166 1.27672 S 1.18065 -1.39082 -0.93804 O 1.21144 -1.85502 -2.28588 O 1.03383 0.26841 -1.39471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1624 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,8) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.47 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(2,17) 1.42 estimate D2E/DX2 ! ! R7 R(3,4) 1.4603 estimate D2E/DX2 ! ! R8 R(3,10) 1.3743 estimate D2E/DX2 ! ! R9 R(4,5) 1.4288 estimate D2E/DX2 ! ! R10 R(4,11) 1.3684 estimate D2E/DX2 ! ! R11 R(5,6) 1.722 estimate D2E/DX2 ! ! R12 R(5,12) 0.96 estimate D2E/DX2 ! ! R13 R(5,19) 1.37 estimate D2E/DX2 ! ! R14 R(6,13) 1.0878 estimate D2E/DX2 ! ! R15 R(7,10) 1.0837 estimate D2E/DX2 ! ! R16 R(10,15) 1.0827 estimate D2E/DX2 ! ! R17 R(11,14) 1.0833 estimate D2E/DX2 ! ! R18 R(11,16) 1.0845 estimate D2E/DX2 ! ! R19 R(17,18) 1.4259 estimate D2E/DX2 ! ! R20 R(17,19) 1.7272 estimate D2E/DX2 ! ! A1 A(2,1,6) 134.9032 estimate D2E/DX2 ! ! A2 A(2,1,8) 89.7581 estimate D2E/DX2 ! ! A3 A(6,1,8) 111.0772 estimate D2E/DX2 ! ! A4 A(1,2,3) 100.769 estimate D2E/DX2 ! ! A5 A(1,2,9) 123.6359 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.1322 estimate D2E/DX2 ! ! A7 A(3,2,9) 116.0959 estimate D2E/DX2 ! ! A8 A(3,2,17) 100.3566 estimate D2E/DX2 ! ! A9 A(9,2,17) 107.1655 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.6274 estimate D2E/DX2 ! ! A11 A(2,3,10) 121.0909 estimate D2E/DX2 ! ! A12 A(4,3,10) 121.586 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.1971 estimate D2E/DX2 ! ! A14 A(3,4,11) 121.0341 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.7751 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.7334 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.2724 estimate D2E/DX2 ! ! A18 A(4,5,19) 86.223 estimate D2E/DX2 ! ! A19 A(6,5,12) 117.756 estimate D2E/DX2 ! ! A20 A(6,5,19) 106.1532 estimate D2E/DX2 ! ! A21 A(12,5,19) 116.4109 estimate D2E/DX2 ! ! A22 A(1,6,5) 95.4699 estimate D2E/DX2 ! ! A23 A(1,6,13) 145.2709 estimate D2E/DX2 ! ! A24 A(5,6,13) 113.2182 estimate D2E/DX2 ! ! A25 A(3,10,7) 122.7958 estimate D2E/DX2 ! ! A26 A(3,10,15) 121.3445 estimate D2E/DX2 ! ! A27 A(7,10,15) 112.4716 estimate D2E/DX2 ! ! A28 A(4,11,14) 122.2076 estimate D2E/DX2 ! ! A29 A(4,11,16) 123.997 estimate D2E/DX2 ! ! A30 A(14,11,16) 113.3653 estimate D2E/DX2 ! ! A31 A(2,17,18) 159.5909 estimate D2E/DX2 ! ! A32 A(2,17,19) 104.0913 estimate D2E/DX2 ! ! A33 A(18,17,19) 93.7068 estimate D2E/DX2 ! ! A34 A(5,19,17) 112.9215 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -77.263 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 151.105 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 26.949 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 162.5033 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 30.8714 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -93.2846 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 39.0301 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -107.4109 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 151.2228 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 4.7818 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 43.9734 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -145.4381 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -179.8889 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -9.3004 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -64.8274 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 105.7611 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 86.0667 estimate D2E/DX2 ! ! D18 D(1,2,17,19) -63.907 estimate D2E/DX2 ! ! D19 D(3,2,17,18) -169.4209 estimate D2E/DX2 ! ! D20 D(3,2,17,19) 40.6055 estimate D2E/DX2 ! ! D21 D(9,2,17,18) -47.7891 estimate D2E/DX2 ! ! D22 D(9,2,17,19) 162.2372 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 7.4121 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 171.7762 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -163.1263 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 1.2378 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 162.8814 estimate D2E/DX2 ! ! D28 D(2,3,10,15) 5.2336 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -26.9996 estimate D2E/DX2 ! ! D30 D(4,3,10,15) 175.3526 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -44.5944 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 178.5306 estimate D2E/DX2 ! ! D33 D(3,4,5,19) 61.3458 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 151.3479 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 14.473 estimate D2E/DX2 ! ! D36 D(11,4,5,19) -102.7118 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -166.493 estimate D2E/DX2 ! ! D38 D(3,4,11,16) 21.538 estimate D2E/DX2 ! ! D39 D(5,4,11,14) -3.4941 estimate D2E/DX2 ! ! D40 D(5,4,11,16) -175.4632 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 30.08 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -169.9602 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 164.8757 estimate D2E/DX2 ! ! D44 D(12,5,6,13) -35.1645 estimate D2E/DX2 ! ! D45 D(19,5,6,1) -62.6139 estimate D2E/DX2 ! ! D46 D(19,5,6,13) 97.3459 estimate D2E/DX2 ! ! D47 D(4,5,19,17) -82.4926 estimate D2E/DX2 ! ! D48 D(6,5,19,17) 30.0941 estimate D2E/DX2 ! ! D49 D(12,5,19,17) 163.3453 estimate D2E/DX2 ! ! D50 D(2,17,19,5) 32.2965 estimate D2E/DX2 ! ! D51 D(18,17,19,5) -137.6328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 2.449351 -0.804197 0.588801 2 6 0 1.428094 -1.344176 0.459461 3 6 0 0.500108 -0.275516 0.856628 4 6 0 0.773143 1.058240 0.328303 5 6 0 1.820570 1.100450 -0.642603 6 6 0 3.194737 0.171598 -0.179822 7 1 0 -1.234602 0.189119 2.061354 8 1 0 2.954552 -1.770174 0.591257 9 1 0 1.215218 -2.336074 0.857017 10 6 0 -0.667919 -0.560920 1.522126 11 6 0 -0.118898 2.081565 0.500630 12 1 0 1.973800 1.979269 -0.997282 13 1 0 4.058003 0.333979 -0.821502 14 1 0 -0.047580 3.009255 -0.054167 15 1 0 -0.899532 -1.567427 1.847004 16 1 0 -0.876201 2.101659 1.276718 17 16 0 1.180649 -1.390821 -0.938036 18 8 0 1.211438 -1.855023 -2.285878 19 8 0 1.033835 0.268411 -1.394706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.162443 0.000000 3 C 2.037348 1.470012 0.000000 4 C 2.519168 2.493545 1.460336 0.000000 5 C 2.353593 2.710124 2.425818 1.428826 0.000000 6 C 1.448640 2.413976 2.921501 2.628392 1.721995 7 H 4.089817 3.465113 2.162515 2.791035 4.180429 8 H 1.090113 1.590258 2.885953 3.581567 3.323974 9 H 1.985364 1.089600 2.181119 3.463573 3.798026 10 C 3.263074 2.477099 1.374274 2.474581 3.693072 11 C 3.864105 3.759067 2.462871 1.368440 2.455831 12 H 3.238748 3.669493 3.269985 2.011727 0.960000 13 H 2.423253 3.372460 3.980731 3.554843 2.371832 14 H 4.603313 4.625342 3.452424 2.150890 2.734919 15 H 3.657952 2.719000 2.146828 3.463874 4.551336 16 H 4.469511 4.225099 2.778788 2.169919 3.458148 17 S 2.070015 1.420000 2.219878 2.787037 2.589056 18 O 3.301582 2.800855 3.588339 3.938673 3.436017 19 O 2.662419 2.488736 2.376810 1.913257 1.370000 6 7 8 9 10 6 C 0.000000 7 H 4.964093 0.000000 8 H 2.103029 4.852734 0.000000 9 H 3.358861 3.718689 1.848284 0.000000 10 C 4.284078 1.083723 3.930790 2.672031 0.000000 11 C 3.884736 2.694811 4.928510 4.628435 2.885759 12 H 2.329507 4.780558 4.188515 4.757736 4.447320 13 H 1.087818 6.028558 2.764227 4.245943 5.350493 14 H 4.310535 3.719895 5.680873 5.567536 3.951667 15 H 4.888279 1.801020 4.058568 2.458264 1.082703 16 H 4.734890 2.098074 5.489592 4.923785 2.681964 17 S 2.659435 4.162450 2.372631 2.029017 3.187214 18 O 3.532158 5.390738 3.365049 3.179499 4.439322 19 O 2.480890 4.134785 3.433516 3.447680 3.477307 11 12 13 14 15 11 C 0.000000 12 H 2.575576 0.000000 13 H 4.716842 2.661161 0.000000 14 H 1.083280 2.456892 4.960012 0.000000 15 H 3.967021 5.378201 5.942509 5.028548 0.000000 16 H 1.084539 3.648090 5.645670 1.811518 3.713215 17 S 3.976940 3.462673 3.356737 4.653004 3.480630 18 O 5.003114 4.116244 3.878022 5.497896 4.649690 19 O 2.865069 1.992113 3.078710 3.237087 4.197248 16 17 18 19 16 H 0.000000 17 S 4.618786 0.000000 18 O 5.718887 1.425872 0.000000 19 O 3.761056 1.727181 2.309697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517452 -0.006959 1.540909 2 6 0 -0.500542 0.888040 0.799314 3 6 0 0.887029 0.820332 0.318695 4 6 0 1.400213 -0.505572 -0.014775 5 6 0 0.415209 -1.540092 0.018068 6 6 0 -0.601976 -1.446672 1.404385 7 1 0 2.667834 1.980100 -0.081481 8 1 0 -1.419681 0.396890 2.000512 9 1 0 -0.875145 1.881586 1.043791 10 6 0 1.588300 1.961707 0.011917 11 6 0 2.615334 -0.658764 -0.625217 12 1 0 0.761861 -2.401732 -0.224852 13 1 0 -1.237071 -2.320871 1.530002 14 1 0 2.922576 -1.596245 -1.072685 15 1 0 1.171808 2.944492 0.193338 16 1 0 3.403822 0.085526 -0.601889 17 16 0 -1.194050 0.452399 -0.360714 18 8 0 -2.277911 0.179082 -1.245956 19 8 0 -0.223077 -0.839112 -0.970930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7286639 1.1493868 1.0198817 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 364.5328099413 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) = 0.510693846959 A.U. after 24 cycles NFock= 23 Conv=0.66D-08 -V/T= 1.0146 ********************************************************************** 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 -- -1.35787 -1.13667 -1.13122 -1.02752 -0.97430 Alpha occ. eigenvalues -- -0.89698 -0.85940 -0.84312 -0.81759 -0.71575 Alpha occ. eigenvalues -- -0.67809 -0.62969 -0.62673 -0.59623 -0.56402 Alpha occ. eigenvalues -- -0.54858 -0.54444 -0.54102 -0.50462 -0.48609 Alpha occ. eigenvalues -- -0.47185 -0.46627 -0.43472 -0.42854 -0.39238 Alpha occ. eigenvalues -- -0.36560 -0.36265 -0.33123 -0.28307 Alpha virt. eigenvalues -- -0.03746 -0.01188 -0.00606 0.01986 0.05497 Alpha virt. eigenvalues -- 0.08640 0.09071 0.11607 0.13033 0.13378 Alpha virt. eigenvalues -- 0.14310 0.15735 0.16377 0.18251 0.18370 Alpha virt. eigenvalues -- 0.20230 0.20612 0.21170 0.21935 0.22187 Alpha virt. eigenvalues -- 0.22788 0.23921 0.24169 0.30912 0.32018 Alpha virt. eigenvalues -- 0.32692 0.35150 0.35495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206893 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.558021 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.836738 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993841 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.888334 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228509 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 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 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846053 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.771860 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400189 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.376410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872651 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 H 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 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.813178 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841093 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846284 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842306 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.755280 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.513177 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.582508 Mulliken charges: 1 1 C -0.206893 2 C -0.558021 3 C 0.163262 4 C 0.006159 5 C 0.111666 6 C -0.228509 7 H 0.173325 8 H 0.153947 9 H 0.228140 10 C -0.400189 11 C -0.376410 12 H 0.127349 13 H 0.186822 14 H 0.158907 15 H 0.153716 16 H 0.157694 17 S 1.244720 18 O -0.513177 19 O -0.582508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052945 2 C -0.329881 3 C 0.163262 4 C 0.006159 5 C 0.239015 6 C -0.041688 10 C -0.073148 11 C -0.059808 17 S 1.244720 18 O -0.513177 19 O -0.582508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1945 Y= 2.3431 Z= 3.2415 Tot= 4.0044 N-N= 3.645328099413D+02 E-N=-6.549316432352D+02 KE=-3.508005947498D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.626352467 0.233105631 0.015979906 2 6 -0.420025250 -0.174693387 0.244469699 3 6 -0.139683172 0.030914001 0.079918070 4 6 -0.074549432 0.064575772 0.092361224 5 6 0.092630578 -0.045629338 0.034336541 6 6 -0.126135248 0.004827039 0.007191710 7 1 -0.004968304 -0.000475463 -0.010813414 8 1 0.097552609 -0.022827784 0.036743759 9 1 -0.011472279 -0.035180369 0.034928579 10 6 0.044348272 0.000536432 0.010633803 11 6 0.023335209 -0.007759584 0.008483086 12 1 0.028300871 0.065794870 -0.041082533 13 1 -0.005616014 -0.004774082 0.030913635 14 1 0.000818487 -0.001807315 0.002834420 15 1 -0.004064028 0.001976410 -0.004433576 16 1 -0.001785615 -0.003974738 -0.008642877 17 16 -0.133288244 -0.083833390 -0.441196705 18 8 0.011221936 -0.007755574 0.006803576 19 8 -0.002972845 -0.013019131 -0.099428906 ------------------------------------------------------------------- Cartesian Forces: Max 0.626352467 RMS 0.135150886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.583379520 RMS 0.080271372 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 -- first step. ITU= 0 Eigenvalues --- 0.01246 0.01412 0.01798 0.02065 0.02429 Eigenvalues --- 0.02506 0.02558 0.02846 0.03582 0.03719 Eigenvalues --- 0.03985 0.04527 0.05398 0.06526 0.07735 Eigenvalues --- 0.08664 0.09070 0.10213 0.11697 0.13487 Eigenvalues --- 0.13990 0.15207 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17112 0.18369 0.20281 0.23012 Eigenvalues --- 0.23727 0.24616 0.29029 0.32722 0.33801 Eigenvalues --- 0.34800 0.34859 0.35066 0.35451 0.35548 Eigenvalues --- 0.35601 0.35670 0.36425 0.39296 0.46966 Eigenvalues --- 0.50164 0.51278 0.55473 0.99909 1.07573 Eigenvalues --- 1.12425 RFO step: Lambda=-4.91520774D-01 EMin= 1.24645566D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.04606270 RMS(Int)= 0.00080994 Iteration 2 RMS(Cart)= 0.00085980 RMS(Int)= 0.00027728 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00027728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19670 0.58338 0.00000 0.18201 0.18211 2.37881 R2 2.73753 -0.11073 0.00000 -0.05376 -0.05358 2.68395 R3 2.06001 0.06552 0.00000 0.03948 0.03948 2.09950 R4 2.77792 0.11616 0.00000 0.07078 0.07070 2.84862 R5 2.05905 0.04701 0.00000 0.02831 0.02831 2.08735 R6 2.68341 0.40735 0.00000 0.13886 0.13898 2.82239 R7 2.75963 0.06458 0.00000 0.02680 0.02651 2.78615 R8 2.59700 -0.03267 0.00000 -0.01664 -0.01664 2.58036 R9 2.70009 0.14756 0.00000 0.07318 0.07302 2.77311 R10 2.58598 -0.02437 0.00000 -0.01228 -0.01228 2.57370 R11 3.25410 0.00405 0.00000 -0.01944 -0.01913 3.23497 R12 1.81414 0.07993 0.00000 0.03865 0.03865 1.85278 R13 2.58892 0.13522 0.00000 0.05464 0.05460 2.64352 R14 2.05568 -0.02340 0.00000 -0.01406 -0.01406 2.04162 R15 2.04794 -0.00311 0.00000 -0.00186 -0.00186 2.04608 R16 2.04601 -0.00230 0.00000 -0.00137 -0.00137 2.04464 R17 2.04710 -0.00295 0.00000 -0.00176 -0.00176 2.04534 R18 2.04948 -0.00501 0.00000 -0.00300 -0.00300 2.04648 R19 2.69451 -0.00366 0.00000 -0.00118 -0.00118 2.69332 R20 3.26390 0.03178 0.00000 0.02335 0.02321 3.28711 A1 2.35450 -0.09624 0.00000 -0.04711 -0.04737 2.30713 A2 1.56658 0.11562 0.00000 0.07991 0.08016 1.64673 A3 1.93866 -0.02646 0.00000 -0.02394 -0.02265 1.91601 A4 1.75875 -0.02765 0.00000 -0.00478 -0.00460 1.75415 A5 2.15785 0.01629 0.00000 -0.00226 -0.00224 2.15562 A6 1.85236 -0.00878 0.00000 0.00759 0.00724 1.85960 A7 2.02626 -0.00252 0.00000 -0.00964 -0.00984 2.01642 A8 1.75155 0.01871 0.00000 0.01675 0.01687 1.76843 A9 1.87039 0.00470 0.00000 -0.00212 -0.00207 1.86832 A10 2.03553 -0.01624 0.00000 -0.01414 -0.01431 2.02122 A11 2.11344 0.00116 0.00000 0.00335 0.00340 2.11684 A12 2.12208 0.01435 0.00000 0.01083 0.01095 2.13303 A13 1.99312 0.01908 0.00000 -0.00137 -0.00156 1.99155 A14 2.11244 -0.01489 0.00000 0.00070 0.00082 2.11326 A15 2.14283 -0.00602 0.00000 0.00017 0.00029 2.14312 A16 1.96757 0.00815 0.00000 -0.00265 -0.00292 1.96465 A17 1.97698 0.01390 0.00000 0.00706 0.00704 1.98402 A18 1.50488 0.02680 0.00000 0.02994 0.02987 1.53474 A19 2.05523 -0.04208 0.00000 -0.01792 -0.01804 2.03719 A20 1.85272 0.04906 0.00000 0.01147 0.01165 1.86438 A21 2.03175 -0.03487 0.00000 -0.01513 -0.01533 2.01642 A22 1.66626 0.06300 0.00000 0.03942 0.04017 1.70644 A23 2.53546 -0.00547 0.00000 -0.01546 -0.01625 2.51921 A24 1.97603 -0.04344 0.00000 -0.01518 -0.01521 1.96082 A25 2.14319 0.00117 0.00000 0.00120 0.00117 2.14436 A26 2.11786 0.00430 0.00000 0.00363 0.00360 2.12146 A27 1.96300 -0.00076 0.00000 -0.00028 -0.00031 1.96269 A28 2.13292 0.00034 0.00000 0.00030 0.00030 2.13322 A29 2.16416 0.00000 0.00000 0.00004 0.00004 2.16420 A30 1.97860 0.00024 0.00000 0.00023 0.00022 1.97882 A31 2.78539 0.00625 0.00000 -0.00798 -0.00794 2.77745 A32 1.81674 -0.06897 0.00000 -0.02284 -0.02294 1.79379 A33 1.63549 0.05684 0.00000 0.02628 0.02618 1.66167 A34 1.97085 0.06011 0.00000 0.01285 0.01281 1.98366 D1 -1.34849 0.01400 0.00000 0.00444 0.00405 -1.34445 D2 2.63728 0.03321 0.00000 0.02557 0.02503 2.66231 D3 0.47035 0.02216 0.00000 0.02284 0.02256 0.49291 D4 2.83622 -0.02330 0.00000 -0.02390 -0.02334 2.81288 D5 0.53881 -0.00409 0.00000 -0.00277 -0.00235 0.53645 D6 -1.62812 -0.01514 0.00000 -0.00550 -0.00482 -1.63295 D7 0.68120 -0.04044 0.00000 -0.02172 -0.02127 0.65993 D8 -1.87467 -0.07376 0.00000 -0.04948 -0.04924 -1.92391 D9 2.63934 0.03665 0.00000 0.04056 0.04116 2.68050 D10 0.08346 0.00334 0.00000 0.01280 0.01320 0.09665 D11 0.76748 0.00097 0.00000 0.00976 0.00938 0.77686 D12 -2.53837 -0.00262 0.00000 0.01095 0.01062 -2.52776 D13 -3.13965 -0.00384 0.00000 -0.00520 -0.00523 3.13830 D14 -0.16232 -0.00744 0.00000 -0.00401 -0.00400 -0.16632 D15 -1.13145 0.01239 0.00000 -0.00139 -0.00148 -1.13293 D16 1.84588 0.00880 0.00000 -0.00020 -0.00025 1.84563 D17 1.50215 0.00882 0.00000 -0.00510 -0.00523 1.49692 D18 -1.11539 0.04185 0.00000 0.01366 0.01355 -1.10184 D19 -2.95695 -0.01671 0.00000 -0.00243 -0.00225 -2.95920 D20 0.70870 0.01632 0.00000 0.01633 0.01653 0.72523 D21 -0.83408 -0.00874 0.00000 -0.00614 -0.00610 -0.84017 D22 2.83157 0.02429 0.00000 0.01262 0.01268 2.84425 D23 0.12937 -0.01069 0.00000 -0.00111 -0.00131 0.12805 D24 2.99806 -0.01828 0.00000 -0.00301 -0.00305 2.99501 D25 -2.84709 -0.00572 0.00000 -0.00153 -0.00177 -2.84886 D26 0.02160 -0.01331 0.00000 -0.00343 -0.00350 0.01811 D27 2.84282 0.01334 0.00000 0.01030 0.01029 2.85310 D28 0.09134 -0.00143 0.00000 -0.00408 -0.00410 0.08725 D29 -0.47123 0.00661 0.00000 0.00915 0.00917 -0.46206 D30 3.06048 -0.00817 0.00000 -0.00522 -0.00521 3.05527 D31 -0.77832 -0.06215 0.00000 -0.02551 -0.02552 -0.80384 D32 3.11595 -0.02151 0.00000 -0.00284 -0.00247 3.11348 D33 1.07069 0.00269 0.00000 -0.00071 -0.00051 1.07017 D34 2.64152 -0.05295 0.00000 -0.02366 -0.02384 2.61768 D35 0.25260 -0.01231 0.00000 -0.00099 -0.00078 0.25182 D36 -1.79266 0.01189 0.00000 0.00114 0.00117 -1.79149 D37 -2.90585 0.00066 0.00000 -0.00041 -0.00047 -2.90632 D38 0.37591 -0.00478 0.00000 -0.00572 -0.00579 0.37012 D39 -0.06098 -0.00383 0.00000 -0.00270 -0.00264 -0.06362 D40 -3.06241 -0.00926 0.00000 -0.00802 -0.00796 -3.07037 D41 0.52500 -0.02016 0.00000 0.00311 0.00344 0.52844 D42 -2.96637 0.00208 0.00000 0.01261 0.01308 -2.95328 D43 2.87762 -0.03552 0.00000 -0.00871 -0.00849 2.86913 D44 -0.61374 -0.01329 0.00000 0.00080 0.00115 -0.61259 D45 -1.09282 -0.07415 0.00000 -0.03479 -0.03450 -1.12731 D46 1.69901 -0.05191 0.00000 -0.02529 -0.02486 1.67415 D47 -1.43977 -0.00181 0.00000 0.00690 0.00698 -1.43279 D48 0.52524 0.01676 0.00000 0.01327 0.01368 0.53892 D49 2.85091 -0.02602 0.00000 -0.01419 -0.01368 2.83723 D50 0.56368 -0.01821 0.00000 -0.02443 -0.02433 0.53935 D51 -2.40214 -0.01039 0.00000 -0.01455 -0.01429 -2.41644 Item Value Threshold Converged? Maximum Force 0.583380 0.000450 NO RMS Force 0.080271 0.000300 NO Maximum Displacement 0.273880 0.001800 NO RMS Displacement 0.046178 0.001200 NO Predicted change in Energy=-2.108265D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512184 -0.789929 0.608172 2 6 0 1.405750 -1.370668 0.456029 3 6 0 0.460112 -0.275639 0.879127 4 6 0 0.754035 1.067471 0.346759 5 6 0 1.828908 1.094359 -0.651933 6 6 0 3.194889 0.181183 -0.171616 7 1 0 -1.262061 0.192786 2.085780 8 1 0 3.099483 -1.732687 0.633054 9 1 0 1.183229 -2.374333 0.860057 10 6 0 -0.697966 -0.557078 1.545573 11 6 0 -0.119130 2.098467 0.518581 12 1 0 2.002170 1.986451 -1.019950 13 1 0 4.048257 0.350761 -0.812104 14 1 0 -0.034554 3.024752 -0.034884 15 1 0 -0.938488 -1.563182 1.862716 16 1 0 -0.878443 2.126750 1.290222 17 16 0 1.152456 -1.424763 -1.014885 18 8 0 1.196687 -1.901679 -2.357242 19 8 0 1.041244 0.256199 -1.448157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.258810 0.000000 3 C 2.132817 1.507425 0.000000 4 C 2.570868 2.526103 1.474365 0.000000 5 C 2.367545 2.735508 2.468733 1.467468 0.000000 6 C 1.420286 2.450143 2.965089 2.648017 1.711871 7 H 4.170609 3.495381 2.154371 2.802482 4.226345 8 H 1.111006 1.741014 3.024867 3.663875 3.355257 9 H 2.083244 1.104580 2.219860 3.506237 3.838599 10 C 3.352313 2.504926 1.365468 2.486889 3.733814 11 C 3.908282 3.789996 2.470201 1.361944 2.484589 12 H 3.258708 3.715438 3.331889 2.066460 0.980451 13 H 2.382829 3.399165 4.015896 3.564903 2.346083 14 H 4.631542 4.651364 3.460158 2.144404 2.753117 15 H 3.752191 2.740671 2.140396 3.476075 4.587424 16 H 4.524219 4.259736 2.780684 2.162678 3.488201 17 S 2.210472 1.493543 2.321014 2.867760 2.633496 18 O 3.429314 2.870570 3.696029 4.040224 3.504857 19 O 2.736153 2.530906 2.456994 1.990572 1.398892 6 7 8 9 10 6 C 0.000000 7 H 4.996036 0.000000 8 H 2.078339 4.984067 0.000000 9 H 3.412007 3.751259 2.033536 0.000000 10 C 4.318343 1.082739 4.078647 2.703931 0.000000 11 C 3.890382 2.719195 5.005029 4.671048 2.905457 12 H 2.324057 4.849535 4.215270 4.818872 4.510230 13 H 1.080378 6.051625 2.707288 4.293093 5.376750 14 H 4.305100 3.744865 5.735988 5.606606 3.970826 15 H 4.926066 1.799412 4.224454 2.482936 1.081978 16 H 4.744917 2.126097 5.581310 4.969435 2.701982 17 S 2.731611 4.249762 2.569326 2.101913 3.276107 18 O 3.620509 5.492965 3.548389 3.251860 4.541984 19 O 2.504670 4.218761 3.538849 3.502530 3.556499 11 12 13 14 15 11 C 0.000000 12 H 2.622887 0.000000 13 H 4.710871 2.627765 0.000000 14 H 1.082349 2.489311 4.942028 0.000000 15 H 3.985690 5.436646 5.973731 5.046496 0.000000 16 H 1.082953 3.695201 5.643251 1.809548 3.734562 17 S 4.047418 3.515455 3.402833 4.708246 3.559746 18 O 5.099303 4.189833 3.948719 5.583817 4.741475 19 O 2.934020 2.024972 3.075000 3.289311 4.265134 16 17 18 19 16 H 0.000000 17 S 4.695883 0.000000 18 O 5.817078 1.425246 0.000000 19 O 3.831825 1.739462 2.346707 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464659 -0.089453 1.626215 2 6 0 -0.468717 0.894199 0.840713 3 6 0 0.944367 0.835251 0.319128 4 6 0 1.434729 -0.503593 -0.056097 5 6 0 0.406604 -1.550100 -0.020808 6 6 0 -0.543730 -1.489662 1.401765 7 1 0 2.717322 1.987901 -0.092380 8 1 0 -1.357424 0.251486 2.192840 9 1 0 -0.830307 1.898882 1.123492 10 6 0 1.641653 1.973167 0.030269 11 6 0 2.626945 -0.662104 -0.695147 12 1 0 0.733592 -2.432685 -0.295408 13 1 0 -1.169827 -2.362827 1.514914 14 1 0 2.909314 -1.594274 -1.167171 15 1 0 1.236123 2.954179 0.239644 16 1 0 3.424003 0.070885 -0.680547 17 16 0 -1.243937 0.473006 -0.364402 18 8 0 -2.366748 0.233414 -1.208924 19 8 0 -0.286122 -0.831898 -1.001224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6707955 1.0984610 0.9830259 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 359.9937929151 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.012537 -0.012867 0.002528 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312725087301 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0090 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 0.375944425 0.097980706 -0.021304391 2 6 -0.217856807 -0.058392532 0.182910076 3 6 -0.090893570 0.011402321 0.046395153 4 6 -0.047337314 0.043848153 0.061504209 5 6 0.053790159 -0.056429459 0.039451331 6 6 -0.124839058 0.009286762 0.004293326 7 1 -0.005328719 -0.000098310 -0.010257021 8 1 0.056721816 -0.002789360 0.032341589 9 1 -0.003011002 -0.015589302 0.025197117 10 6 0.040698207 -0.000424485 0.010986505 11 6 0.023511145 -0.007617690 0.006921493 12 1 0.022066454 0.051613788 -0.033705236 13 1 -0.000923267 -0.002710481 0.028243025 14 1 0.000732644 -0.000916197 0.002300647 15 1 -0.003854973 0.001454128 -0.004041386 16 1 -0.002512966 -0.003684795 -0.007415787 17 16 -0.105438288 -0.058924413 -0.306012430 18 8 0.014079028 -0.003982694 0.008888077 19 8 0.014452083 -0.004026141 -0.066696298 ------------------------------------------------------------------- Cartesian Forces: Max 0.375944425 RMS 0.084153624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.312835768 RMS 0.048564555 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= -1.98D-01 DEPred=-2.11D-01 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.5925D-01 Trust test= 9.39D-01 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07669087 RMS(Int)= 0.01682668 Iteration 2 RMS(Cart)= 0.02254602 RMS(Int)= 0.00165172 Iteration 3 RMS(Cart)= 0.00014279 RMS(Int)= 0.00164768 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00164768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37881 0.31284 0.36422 0.00000 0.36446 2.74326 R2 2.68395 -0.08294 -0.10716 0.00000 -0.10617 2.57778 R3 2.09950 0.03308 0.07896 0.00000 0.07896 2.17846 R4 2.84862 0.06117 0.14140 0.00000 0.14081 2.98943 R5 2.08735 0.02399 0.05662 0.00000 0.05662 2.14397 R6 2.82239 0.27889 0.27795 0.00000 0.27867 3.10106 R7 2.78615 0.03536 0.05302 0.00000 0.05127 2.83742 R8 2.58036 -0.02854 -0.03328 0.00000 -0.03328 2.54707 R9 2.77311 0.08648 0.14604 0.00000 0.14525 2.91836 R10 2.57370 -0.02295 -0.02455 0.00000 -0.02455 2.54915 R11 3.23497 -0.02060 -0.03826 0.00000 -0.03627 3.19870 R12 1.85278 0.06351 0.07729 0.00000 0.07729 1.93007 R13 2.64352 0.07865 0.10919 0.00000 0.10903 2.75255 R14 2.04162 -0.01790 -0.02812 0.00000 -0.02812 2.01350 R15 2.04608 -0.00241 -0.00372 0.00000 -0.00372 2.04236 R16 2.04464 -0.00168 -0.00274 0.00000 -0.00274 2.04190 R17 2.04534 -0.00190 -0.00352 0.00000 -0.00352 2.04183 R18 2.04648 -0.00362 -0.00599 0.00000 -0.00599 2.04049 R19 2.69332 -0.00660 -0.00237 0.00000 -0.00237 2.69096 R20 3.28711 0.01685 0.04642 0.00000 0.04573 3.33284 A1 2.30713 -0.05916 -0.09475 0.00000 -0.09589 2.21124 A2 1.64673 0.07504 0.16031 0.00000 0.16129 1.80802 A3 1.91601 -0.00922 -0.04531 0.00000 -0.03799 1.87802 A4 1.75415 -0.01225 -0.00919 0.00000 -0.00827 1.74589 A5 2.15562 0.00537 -0.00447 0.00000 -0.00402 2.15160 A6 1.85960 -0.00545 0.01449 0.00000 0.01204 1.87164 A7 2.01642 -0.00454 -0.01968 0.00000 -0.02089 1.99553 A8 1.76843 0.01483 0.03375 0.00000 0.03466 1.80308 A9 1.86832 0.00402 -0.00413 0.00000 -0.00376 1.86456 A10 2.02122 -0.01220 -0.02862 0.00000 -0.02975 1.99147 A11 2.11684 -0.00026 0.00680 0.00000 0.00717 2.12401 A12 2.13303 0.01241 0.02190 0.00000 0.02271 2.15574 A13 1.99155 0.00791 -0.00313 0.00000 -0.00406 1.98749 A14 2.11326 -0.00343 0.00163 0.00000 0.00221 2.11547 A15 2.14312 -0.00502 0.00058 0.00000 0.00117 2.14429 A16 1.96465 -0.00415 -0.00585 0.00000 -0.00725 1.95739 A17 1.98402 0.01011 0.01408 0.00000 0.01372 1.99774 A18 1.53474 0.02836 0.05974 0.00000 0.05922 1.59396 A19 2.03719 -0.02186 -0.03608 0.00000 -0.03682 2.00037 A20 1.86438 0.02668 0.02331 0.00000 0.02441 1.88878 A21 2.01642 -0.02630 -0.03066 0.00000 -0.03166 1.98476 A22 1.70644 0.05136 0.08034 0.00000 0.08439 1.79083 A23 2.51921 -0.01302 -0.03250 0.00000 -0.03698 2.48222 A24 1.96082 -0.02862 -0.03042 0.00000 -0.03047 1.93035 A25 2.14436 0.00133 0.00233 0.00000 0.00215 2.14651 A26 2.12146 0.00379 0.00720 0.00000 0.00702 2.12848 A27 1.96269 -0.00076 -0.00062 0.00000 -0.00081 1.96188 A28 2.13322 0.00048 0.00060 0.00000 0.00058 2.13380 A29 2.16420 -0.00009 0.00008 0.00000 0.00006 2.16425 A30 1.97882 0.00014 0.00044 0.00000 0.00042 1.97924 A31 2.77745 -0.00271 -0.01588 0.00000 -0.01545 2.76200 A32 1.79379 -0.04803 -0.04589 0.00000 -0.04664 1.74715 A33 1.66167 0.04484 0.05236 0.00000 0.05169 1.71337 A34 1.98366 0.03452 0.02562 0.00000 0.02536 2.00902 D1 -1.34445 0.01144 0.00810 0.00000 0.00570 -1.33874 D2 2.66231 0.02626 0.05006 0.00000 0.04684 2.70916 D3 0.49291 0.02156 0.04513 0.00000 0.04347 0.53638 D4 2.81288 -0.01976 -0.04668 0.00000 -0.04355 2.76933 D5 0.53645 -0.00494 -0.00471 0.00000 -0.00241 0.53404 D6 -1.63295 -0.00965 -0.00965 0.00000 -0.00578 -1.63873 D7 0.65993 -0.02865 -0.04254 0.00000 -0.03965 0.62028 D8 -1.92391 -0.05610 -0.09848 0.00000 -0.09637 -2.02028 D9 2.68050 0.03013 0.08233 0.00000 0.08568 2.76618 D10 0.09665 0.00267 0.02639 0.00000 0.02897 0.12562 D11 0.77686 0.00029 0.01877 0.00000 0.01620 0.79306 D12 -2.52776 0.00112 0.02124 0.00000 0.01905 -2.50871 D13 3.13830 -0.00654 -0.01046 0.00000 -0.01080 3.12750 D14 -0.16632 -0.00571 -0.00799 0.00000 -0.00795 -0.17427 D15 -1.13293 0.00547 -0.00296 0.00000 -0.00353 -1.13646 D16 1.84563 0.00630 -0.00049 0.00000 -0.00068 1.84496 D17 1.49692 -0.00120 -0.01046 0.00000 -0.01107 1.48585 D18 -1.10184 0.02487 0.02709 0.00000 0.02660 -1.07524 D19 -2.95920 -0.01067 -0.00449 0.00000 -0.00347 -2.96267 D20 0.72523 0.01541 0.03306 0.00000 0.03419 0.75942 D21 -0.84017 -0.00695 -0.01219 0.00000 -0.01190 -0.85208 D22 2.84425 0.01912 0.02536 0.00000 0.02576 2.87002 D23 0.12805 -0.00395 -0.00263 0.00000 -0.00380 0.12425 D24 2.99501 -0.00670 -0.00609 0.00000 -0.00623 2.98878 D25 -2.84886 -0.00346 -0.00353 0.00000 -0.00499 -2.85385 D26 0.01811 -0.00621 -0.00700 0.00000 -0.00743 0.01068 D27 2.85310 0.01054 0.02058 0.00000 0.02046 2.87356 D28 0.08725 -0.00376 -0.00819 0.00000 -0.00836 0.07888 D29 -0.46206 0.00902 0.01835 0.00000 0.01851 -0.44355 D30 3.05527 -0.00528 -0.01043 0.00000 -0.01031 3.04496 D31 -0.80384 -0.03468 -0.05103 0.00000 -0.05100 -0.85483 D32 3.11348 -0.00787 -0.00493 0.00000 -0.00261 3.11087 D33 1.07017 0.00596 -0.00103 0.00000 0.00026 1.07043 D34 2.61768 -0.03221 -0.04767 0.00000 -0.04868 2.56900 D35 0.25182 -0.00540 -0.00157 0.00000 -0.00030 0.25152 D36 -1.79149 0.00843 0.00233 0.00000 0.00257 -1.78892 D37 -2.90632 -0.00105 -0.00094 0.00000 -0.00138 -2.90770 D38 0.37012 -0.00620 -0.01158 0.00000 -0.01202 0.35810 D39 -0.06362 -0.00197 -0.00527 0.00000 -0.00484 -0.06846 D40 -3.07037 -0.00712 -0.01591 0.00000 -0.01548 -3.08585 D41 0.52844 -0.00698 0.00689 0.00000 0.00886 0.53730 D42 -2.95328 0.00634 0.02616 0.00000 0.02920 -2.92408 D43 2.86913 -0.01925 -0.01698 0.00000 -0.01565 2.85348 D44 -0.61259 -0.00593 0.00229 0.00000 0.00469 -0.60790 D45 -1.12731 -0.04956 -0.06899 0.00000 -0.06721 -1.19452 D46 1.67415 -0.03624 -0.04972 0.00000 -0.04686 1.62729 D47 -1.43279 0.00241 0.01396 0.00000 0.01441 -1.41838 D48 0.53892 0.00931 0.02736 0.00000 0.03012 0.56904 D49 2.83723 -0.01855 -0.02736 0.00000 -0.02414 2.81309 D50 0.53935 -0.01984 -0.04866 0.00000 -0.04775 0.49160 D51 -2.41644 -0.00961 -0.02858 0.00000 -0.02678 -2.44321 Item Value Threshold Converged? Maximum Force 0.312836 0.000450 NO RMS Force 0.048565 0.000300 NO Maximum Displacement 0.540770 0.001800 NO RMS Displacement 0.092916 0.001200 NO Predicted change in Energy=-1.137248D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637179 -0.760582 0.645206 2 6 0 1.359841 -1.420921 0.445931 3 6 0 0.379682 -0.275181 0.924563 4 6 0 0.715805 1.084755 0.384112 5 6 0 1.844709 1.077061 -0.669677 6 6 0 3.193993 0.195186 -0.153069 7 1 0 -1.316465 0.199096 2.136627 8 1 0 3.385647 -1.634427 0.716758 9 1 0 1.118039 -2.447730 0.863518 10 6 0 -0.757721 -0.549877 1.593567 11 6 0 -0.118822 2.130642 0.554960 12 1 0 2.061342 1.993935 -1.064102 13 1 0 4.028409 0.379415 -0.789542 14 1 0 -0.007334 3.053400 0.004013 15 1 0 -1.015231 -1.555002 1.895148 16 1 0 -0.881652 2.176102 1.317817 17 16 0 1.096351 -1.491928 -1.172229 18 8 0 1.166641 -1.993924 -2.502950 19 8 0 1.058347 0.229198 -1.555349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451672 0.000000 3 C 2.325929 1.581936 0.000000 4 C 2.676773 2.587860 1.501496 0.000000 5 C 2.394548 2.778416 2.552736 1.544330 0.000000 6 C 1.364103 2.516887 3.050063 2.687250 1.692677 7 H 4.333200 3.556055 2.137979 2.825919 4.317312 8 H 1.152792 2.054950 3.305534 3.825265 3.413042 9 H 2.280771 1.134541 2.295401 3.587488 3.911890 10 C 3.531166 2.561222 1.347854 2.511191 3.813376 11 C 3.995355 3.848627 2.484571 1.348951 2.542680 12 H 3.292520 3.799151 3.454223 2.175869 1.021352 13 H 2.300786 3.448023 4.084099 3.584455 2.295566 14 H 4.685194 4.699363 3.475147 2.131425 2.791028 15 H 3.941264 2.785530 2.127384 3.499718 4.656752 16 H 4.632353 4.327014 2.784672 2.148188 3.548390 17 S 2.492406 1.641009 2.527969 3.034190 2.722554 18 O 3.687073 3.010242 3.914234 4.244602 3.640277 19 O 2.883543 2.611305 2.620105 2.147283 1.456589 6 7 8 9 10 6 C 0.000000 7 H 5.058355 0.000000 8 H 2.034899 5.242870 0.000000 9 H 3.511131 3.814879 2.413513 0.000000 10 C 4.384279 1.080772 4.371789 2.766458 0.000000 11 C 3.901543 2.768914 5.146185 4.752527 2.944839 12 H 2.312656 4.987554 4.253264 4.932943 4.634792 13 H 1.065499 6.096119 2.595698 4.381280 5.426770 14 H 4.294480 3.795908 5.830613 5.680461 4.009160 15 H 4.997592 1.796083 4.556603 2.532205 1.080527 16 H 4.764286 2.183590 5.752498 5.058158 2.742691 17 S 2.878392 4.430550 2.971439 2.249065 3.460444 18 O 3.797934 5.700949 3.926799 3.397265 4.750778 19 O 2.555099 4.389912 3.748586 3.608383 3.717624 11 12 13 14 15 11 C 0.000000 12 H 2.719038 0.000000 13 H 4.698298 2.559572 0.000000 14 H 1.080489 2.557882 4.905828 0.000000 15 H 4.022887 5.551344 6.032234 5.082285 0.000000 16 H 1.079781 3.790507 5.637176 1.805593 3.777868 17 S 4.193189 3.618582 3.499334 4.823036 3.724454 18 O 5.292945 4.332874 4.093681 5.756611 4.929147 19 O 3.074836 2.088449 3.070879 3.397559 4.403297 16 17 18 19 16 H 0.000000 17 S 4.854613 0.000000 18 O 6.015221 1.423994 0.000000 19 O 3.976068 1.763661 2.419080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345813 -0.301239 1.774037 2 6 0 -0.402476 0.882245 0.935284 3 6 0 1.058848 0.861112 0.329802 4 6 0 1.503442 -0.489677 -0.152062 5 6 0 0.390855 -1.560362 -0.124854 6 6 0 -0.421940 -1.598572 1.359417 7 1 0 2.811084 2.014538 -0.082787 8 1 0 -1.189254 -0.130319 2.541059 9 1 0 -0.737042 1.898094 1.313831 10 6 0 1.745540 1.997357 0.097187 11 6 0 2.647898 -0.640980 -0.849915 12 1 0 0.675917 -2.475565 -0.477420 13 1 0 -1.027925 -2.471904 1.432637 14 1 0 2.881719 -1.550695 -1.383957 15 1 0 1.359731 2.966537 0.378933 16 1 0 3.458375 0.072465 -0.842676 17 16 0 -1.350828 0.519630 -0.353922 18 8 0 -2.544228 0.353011 -1.112732 19 8 0 -0.415459 -0.795078 -1.066049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5671505 1.0048968 0.9116051 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 351.6640282891 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 -0.033592 -0.025944 0.003102 Ang= -4.88 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) = 0.137932270899 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0040 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 0.109455693 -0.051152986 -0.049716557 2 6 -0.027131474 0.052141735 0.101633570 3 6 -0.013922819 -0.012043576 -0.006205032 4 6 -0.007190960 0.005850218 0.013913038 5 6 -0.000752745 -0.067205004 0.041828385 6 6 -0.115207988 0.028610329 -0.013691557 7 1 -0.006071428 0.000778386 -0.008971799 8 1 -0.000825468 0.015480463 0.026378873 9 1 0.009376732 0.014993445 0.009632037 10 6 0.031239597 -0.002648573 0.013116230 11 6 0.022032849 -0.005143722 0.004351203 12 1 0.010175651 0.026620697 -0.020563678 13 1 0.008641981 0.002027614 0.022012248 14 1 0.000531174 0.000718787 0.001380052 15 1 -0.003550973 0.000347501 -0.003247097 16 1 -0.003717984 -0.002962467 -0.005035515 17 16 -0.067743765 -0.015102376 -0.124319211 18 8 0.017733963 0.000489683 0.011492094 19 8 0.036927964 0.008199847 -0.013987281 ------------------------------------------------------------------- Cartesian Forces: Max 0.124319211 RMS 0.037327229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105319090 RMS 0.016360617 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 --- 0.01141 0.01424 0.01810 0.02090 0.02429 Eigenvalues --- 0.02506 0.02547 0.02752 0.03364 0.03625 Eigenvalues --- 0.04259 0.04896 0.05427 0.06759 0.08465 Eigenvalues --- 0.08581 0.08788 0.10704 0.12226 0.13766 Eigenvalues --- 0.14107 0.14665 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16997 0.18715 0.20088 0.22536 Eigenvalues --- 0.23689 0.24584 0.29871 0.33580 0.34084 Eigenvalues --- 0.34829 0.35042 0.35448 0.35546 0.35598 Eigenvalues --- 0.35667 0.35767 0.36724 0.41254 0.47751 Eigenvalues --- 0.50095 0.51166 0.54936 0.71200 1.07414 Eigenvalues --- 1.07997 RFO step: Lambda=-1.02024097D-01 EMin= 1.14101170D-02 Quartic linear search produced a step of 0.56036. Iteration 1 RMS(Cart)= 0.08639032 RMS(Int)= 0.01316923 Iteration 2 RMS(Cart)= 0.01278104 RMS(Int)= 0.00441123 Iteration 3 RMS(Cart)= 0.00024021 RMS(Int)= 0.00440700 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00440700 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00440700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74326 0.02283 0.20423 -0.06471 0.14132 2.88459 R2 2.57778 -0.03356 -0.05949 -0.05941 -0.11547 2.46231 R3 2.17846 -0.01063 0.04425 -0.04850 -0.00425 2.17421 R4 2.98943 -0.01873 0.07890 -0.09192 -0.01538 2.97405 R5 2.14397 -0.01202 0.03173 -0.04974 -0.01802 2.12595 R6 3.10106 0.10532 0.15616 0.04727 0.20580 3.30686 R7 2.83742 -0.00376 0.02873 -0.04050 -0.01977 2.81765 R8 2.54707 -0.01749 -0.01865 -0.02708 -0.04573 2.50135 R9 2.91836 0.00078 0.08139 -0.04486 0.03302 2.95139 R10 2.54915 -0.01730 -0.01376 -0.02881 -0.04257 2.50658 R11 3.19870 -0.04984 -0.02033 -0.25233 -0.26897 2.92973 R12 1.93007 0.03400 0.04331 0.04458 0.08790 2.01797 R13 2.75255 -0.00197 0.06110 -0.04843 0.01317 2.76573 R14 2.01350 -0.00603 -0.01576 -0.00864 -0.02439 1.98911 R15 2.04236 -0.00083 -0.00208 -0.00119 -0.00327 2.03909 R16 2.04190 -0.00038 -0.00154 -0.00023 -0.00177 2.04013 R17 2.04183 -0.00004 -0.00197 0.00093 -0.00104 2.04079 R18 2.04049 -0.00106 -0.00336 -0.00128 -0.00464 2.03585 R19 2.69096 -0.01004 -0.00133 -0.01023 -0.01156 2.67940 R20 3.33284 -0.00596 0.02563 -0.01047 0.01700 3.34984 A1 2.21124 -0.02171 -0.05373 -0.07301 -0.13377 2.07747 A2 1.80802 0.02487 0.09038 0.13054 0.22027 2.02828 A3 1.87802 0.01252 -0.02129 0.09223 0.07335 1.95138 A4 1.74589 0.00314 -0.00463 0.03944 0.04000 1.78588 A5 2.15160 -0.00688 -0.00225 -0.06618 -0.06661 2.08499 A6 1.87164 -0.00172 0.00675 0.01018 0.00768 1.87933 A7 1.99553 -0.00399 -0.01171 -0.03149 -0.04943 1.94609 A8 1.80308 0.00554 0.01942 0.03013 0.04994 1.85303 A9 1.86456 0.00575 -0.00211 0.03350 0.03495 1.89951 A10 1.99147 -0.00340 -0.01667 -0.01388 -0.03221 1.95926 A11 2.12401 -0.00390 0.00402 -0.01193 -0.00766 2.11635 A12 2.15574 0.00784 0.01273 0.03075 0.04450 2.20023 A13 1.98749 -0.00058 -0.00228 -0.01634 -0.02008 1.96741 A14 2.11547 0.00774 0.00124 0.03660 0.03918 2.15465 A15 2.14429 -0.00660 0.00066 -0.01334 -0.01224 2.13205 A16 1.95739 -0.01043 -0.00406 -0.01387 -0.01698 1.94042 A17 1.99774 0.00509 0.00769 0.01791 0.02120 2.01894 A18 1.59396 0.02237 0.03318 0.10430 0.13884 1.73280 A19 2.00037 -0.00262 -0.02063 -0.03306 -0.05513 1.94525 A20 1.88878 0.00493 0.01368 -0.01154 -0.00189 1.88690 A21 1.98476 -0.01523 -0.01774 -0.04009 -0.05994 1.92482 A22 1.79083 0.02904 0.04729 0.09557 0.15092 1.94175 A23 2.48222 -0.01507 -0.02072 -0.07391 -0.10798 2.37424 A24 1.93035 -0.00910 -0.01708 0.01354 -0.00497 1.92538 A25 2.14651 0.00159 0.00121 0.01386 0.01198 2.15849 A26 2.12848 0.00290 0.00393 0.01929 0.02014 2.14862 A27 1.96188 -0.00079 -0.00046 0.00289 -0.00070 1.96117 A28 2.13380 0.00086 0.00032 0.00506 0.00505 2.13885 A29 2.16425 -0.00027 0.00003 -0.00061 -0.00091 2.16334 A30 1.97924 -0.00016 0.00024 -0.00022 -0.00032 1.97892 A31 2.76200 -0.01382 -0.00866 -0.07857 -0.08534 2.67666 A32 1.74715 -0.02022 -0.02614 -0.01409 -0.04544 1.70170 A33 1.71337 0.02816 0.02897 0.05890 0.08148 1.79485 A34 2.00902 0.00793 0.01421 -0.01465 -0.00404 2.00498 D1 -1.33874 0.01169 0.00319 0.08767 0.08522 -1.25353 D2 2.70916 0.01933 0.02625 0.14249 0.16216 2.87131 D3 0.53638 0.01840 0.02436 0.13824 0.15863 0.69501 D4 2.76933 -0.01604 -0.02440 -0.13041 -0.15366 2.61567 D5 0.53404 -0.00839 -0.00135 -0.07559 -0.07672 0.45732 D6 -1.63873 -0.00932 -0.00324 -0.07983 -0.08025 -1.71898 D7 0.62028 -0.01555 -0.02222 -0.10336 -0.12063 0.49965 D8 -2.02028 -0.03323 -0.05400 -0.23469 -0.27314 -2.29342 D9 2.76618 0.01713 0.04801 0.13250 0.17708 2.94326 D10 0.12562 -0.00055 0.01623 0.00116 0.02458 0.15020 D11 0.79306 0.00100 0.00908 0.00983 0.01357 0.80663 D12 -2.50871 0.00537 0.01067 0.04556 0.05136 -2.45735 D13 3.12750 -0.00809 -0.00605 -0.06551 -0.07216 3.05534 D14 -0.17427 -0.00372 -0.00446 -0.02978 -0.03438 -0.20864 D15 -1.13646 0.00029 -0.00198 -0.02195 -0.02505 -1.16151 D16 1.84496 0.00466 -0.00038 0.01378 0.01274 1.85769 D17 1.48585 -0.01026 -0.00620 -0.08722 -0.09411 1.39173 D18 -1.07524 0.00564 0.01491 0.01536 0.02933 -1.04591 D19 -2.96267 -0.00524 -0.00195 -0.02898 -0.02628 -2.98895 D20 0.75942 0.01065 0.01916 0.07360 0.09717 0.85659 D21 -0.85208 -0.00443 -0.00667 -0.03469 -0.04000 -0.89208 D22 2.87002 0.01147 0.01444 0.06789 0.08345 2.95346 D23 0.12425 0.00353 -0.00213 0.00826 0.00452 0.12878 D24 2.98878 0.00444 -0.00349 0.03145 0.02919 3.01797 D25 -2.85385 0.00032 -0.00280 -0.02364 -0.02950 -2.88335 D26 0.01068 0.00123 -0.00416 -0.00045 -0.00483 0.00584 D27 2.87356 0.00752 0.01146 0.07580 0.08656 2.96012 D28 0.07888 -0.00578 -0.00469 -0.05566 -0.06152 0.01737 D29 -0.44355 0.01113 0.01037 0.11030 0.12184 -0.32170 D30 3.04496 -0.00217 -0.00578 -0.02116 -0.02623 3.01873 D31 -0.85483 -0.00600 -0.02858 -0.02092 -0.04656 -0.90139 D32 3.11087 0.00327 -0.00147 0.02400 0.02948 3.14035 D33 1.07043 0.00747 0.00015 0.01020 0.01171 1.08214 D34 2.56900 -0.00953 -0.02728 -0.05350 -0.08013 2.48887 D35 0.25152 -0.00026 -0.00017 -0.00858 -0.00409 0.24743 D36 -1.78892 0.00394 0.00144 -0.02238 -0.02186 -1.81078 D37 -2.90770 -0.00247 -0.00077 -0.02653 -0.02873 -2.93643 D38 0.35810 -0.00692 -0.00673 -0.07100 -0.07918 0.27892 D39 -0.06846 -0.00022 -0.00271 -0.00067 -0.00193 -0.07039 D40 -3.08585 -0.00467 -0.00867 -0.04513 -0.05238 -3.13823 D41 0.53730 0.00240 0.00496 0.04466 0.05513 0.59242 D42 -2.92408 0.00779 0.01636 0.09081 0.11932 -2.80476 D43 2.85348 -0.00309 -0.00877 0.02486 0.01934 2.87282 D44 -0.60790 0.00230 0.00263 0.07101 0.08353 -0.52437 D45 -1.19452 -0.02149 -0.03766 -0.06450 -0.09769 -1.29221 D46 1.62729 -0.01610 -0.02626 -0.01835 -0.03350 1.59379 D47 -1.41838 0.00778 0.00807 0.09263 0.10060 -1.31777 D48 0.56904 0.00578 0.01688 0.11447 0.13801 0.70705 D49 2.81309 -0.00540 -0.01353 0.02982 0.02472 2.83781 D50 0.49160 -0.01682 -0.02676 -0.12914 -0.15378 0.33782 D51 -2.44321 -0.00362 -0.01501 -0.05325 -0.05834 -2.50156 Item Value Threshold Converged? Maximum Force 0.105319 0.000450 NO RMS Force 0.016361 0.000300 NO Maximum Displacement 0.298327 0.001800 NO RMS Displacement 0.090649 0.001200 NO Predicted change in Energy=-5.885294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675921 -0.765396 0.618231 2 6 0 1.302729 -1.399634 0.412907 3 6 0 0.332394 -0.276818 0.936905 4 6 0 0.691579 1.071025 0.410126 5 6 0 1.818972 1.016122 -0.669322 6 6 0 3.043337 0.212896 -0.160075 7 1 0 -1.351174 0.157115 2.152428 8 1 0 3.543515 -1.490073 0.832409 9 1 0 1.076290 -2.394497 0.886839 10 6 0 -0.749327 -0.576356 1.638490 11 6 0 -0.053747 2.152009 0.598176 12 1 0 2.112547 1.957114 -1.080030 13 1 0 3.897443 0.449356 -0.727999 14 1 0 0.115495 3.074693 0.063128 15 1 0 -1.019274 -1.587621 1.903051 16 1 0 -0.836124 2.222581 1.335425 17 16 0 1.024717 -1.518617 -1.310679 18 8 0 1.187229 -2.125590 -2.581723 19 8 0 1.136239 0.210910 -1.682987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526457 0.000000 3 C 2.415032 1.573798 0.000000 4 C 2.711708 2.545126 1.491036 0.000000 5 C 2.359228 2.696962 2.541962 1.561806 0.000000 6 C 1.303000 2.440958 2.965197 2.567543 1.550346 7 H 4.407072 3.534488 2.121366 2.836140 4.330126 8 H 1.150543 2.281508 3.434269 3.856304 3.392677 9 H 2.298900 1.125006 2.245096 3.519247 3.821719 10 C 3.578965 2.527999 1.323656 2.509771 3.802386 11 C 3.995340 3.806380 2.482548 1.326424 2.530587 12 H 3.257843 3.761971 3.496773 2.241622 1.067864 13 H 2.186338 3.384224 4.001101 3.458232 2.155159 14 H 4.648677 4.642356 3.470324 2.113520 2.770565 15 H 3.997660 2.765424 2.116282 3.496318 4.631654 16 H 4.666565 4.306527 2.787695 2.125120 3.538939 17 S 2.648493 1.749914 2.659513 3.127043 2.732597 18 O 3.782333 3.083531 4.065642 4.406265 3.731853 19 O 2.935881 2.648461 2.783501 2.306218 1.463560 6 7 8 9 10 6 C 0.000000 7 H 4.966136 0.000000 8 H 2.033545 5.330446 0.000000 9 H 3.429839 3.742329 2.628334 0.000000 10 C 4.271071 1.079042 4.462414 2.683933 0.000000 11 C 3.731894 2.842291 5.124444 4.693723 3.001676 12 H 2.180593 5.068150 4.193828 4.886606 4.690324 13 H 1.052592 5.994185 2.514264 4.319040 5.314587 14 H 4.100239 3.876668 5.760226 5.613703 4.069378 15 H 4.899301 1.793446 4.687732 2.464778 1.079593 16 H 4.617961 2.280114 5.763511 5.017566 2.816634 17 S 2.897733 4.521731 3.307263 2.366202 3.568289 18 O 3.844221 5.836645 4.196697 3.480739 4.894954 19 O 2.440551 4.571709 3.874989 3.660019 3.899661 11 12 13 14 15 11 C 0.000000 12 H 2.747215 0.000000 13 H 4.502186 2.362862 0.000000 14 H 1.079937 2.558126 4.671339 0.000000 15 H 4.076736 5.592157 5.936818 5.139084 0.000000 16 H 1.077325 3.820936 5.459735 1.802889 3.856602 17 S 4.275548 3.649285 3.530580 4.879808 3.809294 18 O 5.472626 4.447444 4.172757 5.931846 5.027054 19 O 3.222986 2.089489 2.931401 3.506008 4.554186 16 17 18 19 16 H 0.000000 17 S 4.945822 0.000000 18 O 6.192301 1.417879 0.000000 19 O 4.128903 1.772657 2.503908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224860 -0.329908 1.835878 2 6 0 -0.307373 0.884388 0.914601 3 6 0 1.121687 0.903779 0.255621 4 6 0 1.544661 -0.446114 -0.215623 5 6 0 0.403427 -1.507066 -0.109762 6 6 0 -0.216941 -1.522475 1.310970 7 1 0 2.797399 2.097966 -0.260228 8 1 0 -0.864951 -0.287596 2.790991 9 1 0 -0.576607 1.888283 1.345118 10 6 0 1.761310 2.041608 0.035870 11 6 0 2.645636 -0.661738 -0.923268 12 1 0 0.655484 -2.491940 -0.436599 13 1 0 -0.731255 -2.426021 1.475396 14 1 0 2.846209 -1.602871 -1.413476 15 1 0 1.357598 3.006315 0.303973 16 1 0 3.451353 0.047686 -1.013633 17 16 0 -1.431485 0.500963 -0.370527 18 8 0 -2.732775 0.349313 -0.912769 19 8 0 -0.566819 -0.902072 -1.023334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5789992 0.9655192 0.8718593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7360758036 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 0.006538 -0.030019 -0.006110 Ang= 3.59 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) = 0.614587842260E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026628791 -0.104022235 -0.005579738 2 6 0.016129461 0.043471494 0.064833236 3 6 0.023135980 -0.015002363 -0.028733133 4 6 0.009060701 -0.013075561 -0.012533251 5 6 -0.022008376 -0.030012399 0.016879418 6 6 -0.042044045 0.057669145 -0.040100558 7 1 -0.004807441 0.001301109 -0.004890477 8 1 -0.022957095 0.010249487 0.016203246 9 1 0.009356090 0.012327889 0.001049237 10 6 -0.000074795 -0.004483830 0.018967422 11 6 0.004530627 0.010720584 0.005490695 12 1 -0.002365399 0.012708759 -0.010331980 13 1 0.022444949 0.005648438 0.012027383 14 1 0.000229352 0.002287836 0.000801054 15 1 -0.001949193 -0.000584197 -0.000666544 16 1 -0.003966194 -0.000735176 -0.001380449 17 16 -0.058128694 0.010656393 -0.045819085 18 8 0.021605618 -0.001019030 0.006915597 19 8 0.025179663 0.001893655 0.006867929 ------------------------------------------------------------------- Cartesian Forces: Max 0.104022235 RMS 0.025747214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049790988 RMS 0.010588241 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= -7.65D-02 DEPred=-5.89D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 8.4853D-01 2.5538D+00 Trust test= 1.30D+00 RLast= 8.51D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00969 0.01423 0.01799 0.02046 0.02427 Eigenvalues --- 0.02507 0.02521 0.02555 0.02820 0.03728 Eigenvalues --- 0.04084 0.05123 0.05421 0.06991 0.08436 Eigenvalues --- 0.08515 0.09019 0.10120 0.12871 0.13591 Eigenvalues --- 0.13808 0.14185 0.15981 0.16000 0.16000 Eigenvalues --- 0.16001 0.16652 0.17889 0.19634 0.21828 Eigenvalues --- 0.23845 0.24735 0.30332 0.33863 0.34032 Eigenvalues --- 0.34842 0.35136 0.35442 0.35536 0.35581 Eigenvalues --- 0.35611 0.35673 0.41203 0.42725 0.46563 Eigenvalues --- 0.50606 0.51519 0.54273 0.61987 1.07102 Eigenvalues --- 1.07652 RFO step: Lambda=-5.02586376D-02 EMin= 9.69456460D-03 Quartic linear search produced a step of 0.42174. Iteration 1 RMS(Cart)= 0.05615840 RMS(Int)= 0.01283089 Iteration 2 RMS(Cart)= 0.01018714 RMS(Int)= 0.00574465 Iteration 3 RMS(Cart)= 0.00019297 RMS(Int)= 0.00574142 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00574142 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00574142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88459 -0.02857 0.05960 -0.01363 0.04946 2.93405 R2 2.46231 0.04979 -0.04870 0.15546 0.10956 2.57187 R3 2.17421 -0.02075 -0.00179 -0.04992 -0.05171 2.12250 R4 2.97405 -0.02540 -0.00649 -0.05660 -0.06501 2.90903 R5 2.12595 -0.01234 -0.00760 -0.02474 -0.03234 2.09362 R6 3.30686 0.03877 0.08679 0.03948 0.13087 3.43772 R7 2.81765 0.00066 -0.00834 0.00028 -0.01794 2.79971 R8 2.50135 0.01354 -0.01928 0.03460 0.01531 2.51666 R9 2.95139 -0.01441 0.01393 -0.02717 -0.01842 2.93297 R10 2.50658 0.01025 -0.01795 0.02738 0.00943 2.51601 R11 2.92973 -0.01027 -0.11343 0.00622 -0.10638 2.82335 R12 2.01797 0.01452 0.03707 0.02372 0.06078 2.07875 R13 2.76573 -0.01403 0.00556 -0.02536 -0.02068 2.74505 R14 1.98911 0.01299 -0.01029 0.04045 0.03016 2.01927 R15 2.03909 0.00124 -0.00138 0.00382 0.00244 2.04154 R16 2.04013 0.00087 -0.00074 0.00255 0.00181 2.04194 R17 2.04079 0.00159 -0.00044 0.00448 0.00404 2.04483 R18 2.03585 0.00189 -0.00196 0.00572 0.00376 2.03961 R19 2.67940 -0.00329 -0.00487 -0.00184 -0.00671 2.67269 R20 3.34984 -0.00744 0.00717 -0.01524 -0.00350 3.34633 A1 2.07747 -0.01181 -0.05642 -0.03547 -0.10434 1.97313 A2 2.02828 0.00319 0.09289 0.02833 0.11040 2.13868 A3 1.95138 0.01854 0.03094 0.10654 0.12795 2.07933 A4 1.78588 0.01035 0.01687 0.05509 0.08115 1.86703 A5 2.08499 -0.01178 -0.02809 -0.05958 -0.08620 1.99879 A6 1.87933 0.00233 0.00324 0.00896 0.00360 1.88293 A7 1.94609 0.00114 -0.02085 0.00349 -0.02310 1.92299 A8 1.85303 -0.01037 0.02106 -0.03884 -0.01841 1.83462 A9 1.89951 0.00778 0.01474 0.03065 0.04898 1.94850 A10 1.95926 0.00460 -0.01358 0.01283 -0.00084 1.95843 A11 2.11635 -0.00221 -0.00323 -0.00405 -0.00766 2.10868 A12 2.20023 -0.00218 0.01877 -0.00692 0.01174 2.21198 A13 1.96741 0.00119 -0.00847 0.00675 -0.00429 1.96312 A14 2.15465 0.00411 0.01652 0.01100 0.02902 2.18368 A15 2.13205 -0.00489 -0.00516 -0.00857 -0.01360 2.11845 A16 1.94042 -0.00106 -0.00716 0.00648 0.00145 1.94186 A17 2.01894 -0.00022 0.00894 -0.02042 -0.01659 2.00236 A18 1.73280 0.00514 0.05855 0.02276 0.08402 1.81682 A19 1.94525 0.00134 -0.02325 0.01267 -0.01021 1.93504 A20 1.88690 0.00019 -0.00080 0.00035 -0.00891 1.87799 A21 1.92482 -0.00524 -0.02528 -0.02118 -0.04392 1.88090 A22 1.94175 0.00349 0.06365 0.01480 0.08124 2.02299 A23 2.37424 -0.01093 -0.04554 -0.05703 -0.11274 2.26150 A24 1.92538 0.00849 -0.00210 0.05784 0.05458 1.97996 A25 2.15849 0.00023 0.00505 0.00242 0.00373 2.16222 A26 2.14862 0.00154 0.00850 0.00947 0.01421 2.16283 A27 1.96117 -0.00065 -0.00030 -0.00031 -0.00436 1.95681 A28 2.13885 0.00133 0.00213 0.00712 0.00890 2.14775 A29 2.16334 -0.00014 -0.00038 -0.00022 -0.00095 2.16239 A30 1.97892 -0.00107 -0.00013 -0.00579 -0.00628 1.97264 A31 2.67666 -0.02436 -0.03599 -0.12369 -0.15833 2.51833 A32 1.70170 -0.00167 -0.01917 0.01951 -0.00864 1.69306 A33 1.79485 0.01712 0.03436 0.04104 0.05684 1.85169 A34 2.00498 0.00492 -0.00170 0.00808 -0.00047 2.00451 D1 -1.25353 0.01382 0.03594 0.10198 0.12988 -1.12364 D2 2.87131 0.01133 0.06839 0.09005 0.15214 3.02345 D3 0.69501 0.00759 0.06690 0.08578 0.14733 0.84234 D4 2.61567 -0.00750 -0.06480 -0.07856 -0.14478 2.47089 D5 0.45732 -0.00999 -0.03236 -0.09049 -0.12252 0.33480 D6 -1.71898 -0.01373 -0.03384 -0.09476 -0.12734 -1.84632 D7 0.49965 -0.01251 -0.05087 -0.12298 -0.17049 0.32916 D8 -2.29342 -0.01928 -0.11519 -0.20157 -0.29635 -2.58976 D9 2.94326 0.00266 0.07468 0.02301 0.09143 3.03469 D10 0.15020 -0.00410 0.01037 -0.05557 -0.03443 0.11577 D11 0.80663 0.00524 0.00572 0.02446 0.02593 0.83257 D12 -2.45735 0.00687 0.02166 0.03948 0.05747 -2.39988 D13 3.05534 -0.00152 -0.03043 -0.00917 -0.03998 3.01535 D14 -0.20864 0.00012 -0.01450 0.00585 -0.00845 -0.21709 D15 -1.16151 0.00219 -0.01056 0.00615 -0.00469 -1.16620 D16 1.85769 0.00383 0.00537 0.02117 0.02685 1.88454 D17 1.39173 -0.01222 -0.03969 -0.10579 -0.14407 1.24767 D18 -1.04591 -0.00269 0.01237 0.00761 0.01592 -1.02998 D19 -2.98895 -0.00410 -0.01108 -0.05682 -0.05890 -3.04786 D20 0.85659 0.00543 0.04098 0.05658 0.10109 0.95768 D21 -0.89208 -0.00444 -0.01687 -0.05820 -0.07107 -0.96315 D22 2.95346 0.00508 0.03519 0.05520 0.08892 3.04239 D23 0.12878 0.00413 0.00191 -0.01278 -0.01156 0.11721 D24 3.01797 0.00509 0.01231 0.02492 0.03973 3.05770 D25 -2.88335 0.00236 -0.01244 -0.02902 -0.04365 -2.92700 D26 0.00584 0.00332 -0.00204 0.00868 0.00764 0.01349 D27 2.96012 0.00468 0.03651 0.05643 0.09219 3.05231 D28 0.01737 -0.00263 -0.02594 -0.02007 -0.04692 -0.02956 D29 -0.32170 0.00705 0.05139 0.07512 0.12742 -0.19429 D30 3.01873 -0.00026 -0.01106 -0.00137 -0.01169 3.00703 D31 -0.90139 0.00086 -0.01964 0.00036 -0.01435 -0.91574 D32 3.14035 0.00013 0.01243 -0.00564 0.01277 -3.13006 D33 1.08214 0.00324 0.00494 0.01426 0.01990 1.10204 D34 2.48887 -0.00156 -0.03380 -0.03997 -0.07044 2.41843 D35 0.24743 -0.00229 -0.00173 -0.04597 -0.04332 0.20411 D36 -1.81078 0.00083 -0.00922 -0.02607 -0.03620 -1.84698 D37 -2.93643 -0.00222 -0.01212 -0.03712 -0.05057 -2.98700 D38 0.27892 -0.00427 -0.03339 -0.05673 -0.09147 0.18745 D39 -0.07039 -0.00015 -0.00082 0.00654 0.00707 -0.06332 D40 -3.13823 -0.00220 -0.02209 -0.01308 -0.03383 3.11113 D41 0.59242 0.00249 0.02325 0.05385 0.08465 0.67707 D42 -2.80476 0.00357 0.05032 0.08932 0.15362 -2.65114 D43 2.87282 0.00242 0.00815 0.04215 0.05492 2.92774 D44 -0.52437 0.00350 0.03523 0.07763 0.12390 -0.40047 D45 -1.29221 -0.00313 -0.04120 0.02397 -0.01042 -1.30263 D46 1.59379 -0.00204 -0.01413 0.05944 0.05856 1.65235 D47 -1.31777 0.00916 0.04243 0.08101 0.12464 -1.19313 D48 0.70705 0.01033 0.05821 0.09840 0.16205 0.86910 D49 2.83781 0.00887 0.01042 0.10115 0.11890 2.95671 D50 0.33782 -0.01098 -0.06486 -0.09700 -0.16244 0.17538 D51 -2.50156 0.00888 -0.02461 0.02444 0.01554 -2.48602 Item Value Threshold Converged? Maximum Force 0.049791 0.000450 NO RMS Force 0.010588 0.000300 NO Maximum Displacement 0.201740 0.001800 NO RMS Displacement 0.057376 0.001200 NO Predicted change in Energy=-4.093266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720891 -0.855030 0.572844 2 6 0 1.271046 -1.382975 0.399953 3 6 0 0.327688 -0.286252 0.926269 4 6 0 0.673906 1.052651 0.394818 5 6 0 1.788979 0.993067 -0.683121 6 6 0 2.982315 0.243212 -0.187275 7 1 0 -1.373630 0.135579 2.139776 8 1 0 3.571581 -1.517575 0.887319 9 1 0 1.066579 -2.342394 0.914866 10 6 0 -0.726180 -0.596354 1.679119 11 6 0 -0.024674 2.165690 0.608816 12 1 0 2.083224 1.969617 -1.095232 13 1 0 3.898815 0.556112 -0.638855 14 1 0 0.176276 3.096622 0.095130 15 1 0 -1.001799 -1.607120 1.943642 16 1 0 -0.825861 2.244630 1.327694 17 16 0 0.924783 -1.491204 -1.382671 18 8 0 1.215924 -2.206128 -2.567763 19 8 0 1.198900 0.217071 -1.760029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552632 0.000000 3 C 2.485124 1.539394 0.000000 4 C 2.803763 2.507763 1.481542 0.000000 5 C 2.421027 2.662119 2.522333 1.552060 0.000000 6 C 1.360978 2.432645 2.927005 2.514513 1.494054 7 H 4.494628 3.511026 2.131906 2.842236 4.325058 8 H 1.123180 2.355441 3.469945 3.904502 3.456483 9 H 2.250773 1.107894 2.184906 3.457018 3.768386 10 C 3.629470 2.498790 1.331759 2.515728 3.799008 11 C 4.082177 3.783588 2.497389 1.331415 2.516642 12 H 3.341816 3.759665 3.501045 2.246609 1.100030 13 H 2.201600 3.427003 3.989002 3.422728 2.155063 14 H 4.724281 4.621496 3.486768 2.124916 2.762504 15 H 4.037716 2.756636 2.132435 3.504458 4.631339 16 H 4.770445 4.291531 2.810192 2.130816 3.528056 17 S 2.730341 1.819165 2.672010 3.113455 2.721729 18 O 3.735479 3.080252 4.084500 4.437376 3.757008 19 O 2.984653 2.689029 2.868544 2.370059 1.452616 6 7 8 9 10 6 C 0.000000 7 H 4.939738 0.000000 8 H 2.145310 5.362525 0.000000 9 H 3.401488 3.687191 2.637446 0.000000 10 C 4.235709 1.080334 4.466133 2.616624 0.000000 11 C 3.656729 2.878345 5.155294 4.648368 3.044099 12 H 2.147842 5.077284 4.278577 4.864926 4.708925 13 H 1.068552 5.974639 2.595471 4.340156 5.300166 14 H 4.011927 3.917979 5.783292 5.572029 4.118436 15 H 4.882387 1.792687 4.694640 2.424293 1.080549 16 H 4.561032 2.325430 5.803931 4.979212 2.864372 17 S 2.944591 4.509629 3.486989 2.454243 3.591795 18 O 3.845273 5.860913 4.238020 3.488492 4.939549 19 O 2.377984 4.672583 3.955637 3.704516 4.024343 11 12 13 14 15 11 C 0.000000 12 H 2.717621 0.000000 13 H 4.420542 2.345772 0.000000 14 H 1.082077 2.514668 4.566204 0.000000 15 H 4.119542 5.616509 5.946838 5.189417 0.000000 16 H 1.079313 3.795916 5.388968 1.802605 3.904654 17 S 4.270874 3.660859 3.686412 4.877736 3.845714 18 O 5.544594 4.511917 4.306803 6.024203 5.062596 19 O 3.302375 2.072535 2.943046 3.574799 4.678454 16 17 18 19 16 H 0.000000 17 S 4.936324 0.000000 18 O 6.257213 1.414327 0.000000 19 O 4.212445 1.770803 2.554332 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276275 -0.273901 1.897049 2 6 0 -0.267632 0.902700 0.884032 3 6 0 1.123422 0.917975 0.224889 4 6 0 1.541364 -0.427905 -0.232167 5 6 0 0.411598 -1.481894 -0.085111 6 6 0 -0.144003 -1.490619 1.301767 7 1 0 2.776963 2.128350 -0.363176 8 1 0 -0.783522 -0.206509 2.896895 9 1 0 -0.491274 1.892997 1.327568 10 6 0 1.769192 2.064678 0.020838 11 6 0 2.653042 -0.693910 -0.914866 12 1 0 0.686288 -2.498340 -0.403618 13 1 0 -0.540349 -2.438634 1.594991 14 1 0 2.859753 -1.661833 -1.352228 15 1 0 1.366466 3.036043 0.269529 16 1 0 3.451371 0.016627 -1.065618 17 16 0 -1.424351 0.492321 -0.458708 18 8 0 -2.791035 0.350064 -0.793760 19 8 0 -0.634004 -1.006136 -0.974191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5638282 0.9551633 0.8585656 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 348.5021741514 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.012758 -0.005850 -0.001152 Ang= 1.61 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) = 0.183402650445E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564373 -0.016810128 -0.043163879 2 6 0.041849712 0.023033259 0.038080719 3 6 0.012654850 -0.011997330 -0.017300319 4 6 0.002280296 -0.002972497 -0.013383710 5 6 -0.019616417 -0.006246207 0.003875367 6 6 -0.011155972 -0.020006953 0.014423742 7 1 -0.001374129 0.000776793 -0.002553680 8 1 -0.022219601 0.009264814 0.004687978 9 1 0.005128363 0.001761380 -0.002629066 10 6 -0.000932312 0.000502666 0.007021855 11 6 0.003486589 0.003755309 0.003791818 12 1 -0.006342871 0.003138356 -0.004855239 13 1 0.012101106 0.002384286 0.011371697 14 1 0.000466806 0.000398934 0.000934573 15 1 0.000938869 0.000268254 0.000535751 16 1 -0.001610361 -0.000510307 -0.000470567 17 16 -0.052965599 0.028027030 -0.009674751 18 8 0.025188485 -0.008420540 0.000194967 19 8 0.011557813 -0.006347119 0.009112743 ------------------------------------------------------------------- Cartesian Forces: Max 0.052965599 RMS 0.015441801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036927075 RMS 0.007985249 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= -4.31D-02 DEPred=-4.09D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 1.4270D+00 2.4313D+00 Trust test= 1.05D+00 RLast= 8.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01414 0.01759 0.01915 0.02377 Eigenvalues --- 0.02465 0.02497 0.02522 0.02532 0.03443 Eigenvalues --- 0.03821 0.04841 0.05488 0.07049 0.08357 Eigenvalues --- 0.08474 0.09135 0.10137 0.13093 0.13293 Eigenvalues --- 0.13494 0.14574 0.15995 0.16000 0.16001 Eigenvalues --- 0.16005 0.16293 0.17818 0.20483 0.22746 Eigenvalues --- 0.24318 0.25134 0.30400 0.33857 0.34113 Eigenvalues --- 0.34415 0.35039 0.35384 0.35457 0.35549 Eigenvalues --- 0.35602 0.35671 0.39899 0.46481 0.49152 Eigenvalues --- 0.50791 0.51045 0.58142 0.63114 1.01849 Eigenvalues --- 1.08119 RFO step: Lambda=-3.68411804D-02 EMin= 8.71440788D-03 Quartic linear search produced a step of 0.65247. Iteration 1 RMS(Cart)= 0.06568263 RMS(Int)= 0.01724910 Iteration 2 RMS(Cart)= 0.01809230 RMS(Int)= 0.00979133 Iteration 3 RMS(Cart)= 0.00056081 RMS(Int)= 0.00977559 Iteration 4 RMS(Cart)= 0.00001412 RMS(Int)= 0.00977558 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00977558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93405 -0.03693 0.03227 -0.03166 0.00309 2.93714 R2 2.57187 -0.02219 0.07149 -0.11174 -0.03773 2.53415 R3 2.12250 -0.02098 -0.03374 -0.06231 -0.09605 2.02645 R4 2.90903 -0.01531 -0.04242 -0.03871 -0.08304 2.82600 R5 2.09362 -0.00369 -0.02110 -0.00482 -0.02592 2.06770 R6 3.43772 0.00875 0.08539 0.02097 0.11527 3.55299 R7 2.79971 -0.00339 -0.01171 -0.00536 -0.02852 2.77119 R8 2.51666 0.00355 0.00999 0.00319 0.01318 2.52984 R9 2.93297 -0.01492 -0.01202 -0.02775 -0.04592 2.88704 R10 2.51601 0.00250 0.00615 0.00180 0.00796 2.52397 R11 2.82335 0.01292 -0.06941 0.08344 0.01530 2.83865 R12 2.07875 0.00291 0.03966 0.00912 0.04878 2.12753 R13 2.74505 -0.00917 -0.01349 -0.01687 -0.03563 2.70941 R14 2.01927 0.00627 0.01968 0.01488 0.03456 2.05383 R15 2.04154 0.00026 0.00159 0.00012 0.00171 2.04325 R16 2.04194 -0.00036 0.00118 -0.00181 -0.00063 2.04131 R17 2.04483 -0.00001 0.00264 -0.00090 0.00173 2.04656 R18 2.03961 0.00084 0.00245 0.00177 0.00422 2.04382 R19 2.67269 0.00928 -0.00438 0.01147 0.00709 2.67978 R20 3.34633 -0.01274 -0.00229 -0.03256 -0.02874 3.31759 A1 1.97313 0.00788 -0.06808 0.03408 -0.05366 1.91947 A2 2.13868 -0.00831 0.07203 -0.02237 0.03035 2.16903 A3 2.07933 0.00437 0.08349 0.03170 0.10094 2.18027 A4 1.86703 0.00682 0.05295 0.03716 0.09828 1.96531 A5 1.99879 -0.00475 -0.05624 -0.02981 -0.08363 1.91516 A6 1.88293 0.00083 0.00235 0.00259 0.00007 1.88299 A7 1.92299 0.00188 -0.01507 0.02391 0.00457 1.92756 A8 1.83462 -0.00787 -0.01201 -0.04270 -0.05319 1.78143 A9 1.94850 0.00291 0.03196 0.00836 0.04050 1.98899 A10 1.95843 0.00202 -0.00055 0.00365 0.00353 1.96196 A11 2.10868 0.00220 -0.00500 0.01241 0.00679 2.11547 A12 2.21198 -0.00399 0.00766 -0.01433 -0.00754 2.20443 A13 1.96312 -0.00345 -0.00280 -0.00756 -0.01520 1.94792 A14 2.18368 0.00296 0.01894 0.00678 0.02667 2.21035 A15 2.11845 0.00120 -0.00887 0.00948 0.00052 2.11897 A16 1.94186 -0.00369 0.00095 -0.00564 -0.00149 1.94037 A17 2.00236 -0.00253 -0.01082 -0.01931 -0.03568 1.96668 A18 1.81682 0.00501 0.05482 0.01153 0.06988 1.88670 A19 1.93504 0.00678 -0.00666 0.02958 0.02486 1.95990 A20 1.87799 -0.00224 -0.00581 0.00178 -0.01505 1.86293 A21 1.88090 -0.00362 -0.02865 -0.01894 -0.04106 1.83984 A22 2.02299 -0.00114 0.05301 -0.00169 0.04797 2.07096 A23 2.26150 -0.00849 -0.07356 -0.05146 -0.12979 2.13171 A24 1.97996 0.00965 0.03561 0.05750 0.09410 2.07406 A25 2.16222 -0.00085 0.00243 -0.00603 -0.00622 2.15599 A26 2.16283 0.00009 0.00927 -0.00008 0.00656 2.16940 A27 1.95681 0.00083 -0.00285 0.00610 0.00063 1.95744 A28 2.14775 0.00051 0.00580 0.00227 0.00784 2.15559 A29 2.16239 -0.00041 -0.00062 -0.00275 -0.00360 2.15879 A30 1.97264 -0.00009 -0.00410 0.00047 -0.00385 1.96879 A31 2.51833 -0.03158 -0.10330 -0.19663 -0.29842 2.21991 A32 1.69306 0.00023 -0.00564 0.00692 -0.01648 1.67658 A33 1.85169 0.01338 0.03709 0.04078 0.01298 1.86467 A34 2.00451 -0.00140 -0.00031 -0.00384 -0.01196 1.99255 D1 -1.12364 0.00678 0.08474 0.06672 0.14404 -0.97961 D2 3.02345 0.00246 0.09927 0.02832 0.12551 -3.13423 D3 0.84234 0.00139 0.09613 0.03658 0.13040 0.97273 D4 2.47089 -0.00386 -0.09446 -0.04324 -0.13470 2.33619 D5 0.33480 -0.00818 -0.07994 -0.08165 -0.15323 0.18157 D6 -1.84632 -0.00926 -0.08308 -0.07339 -0.14833 -1.99465 D7 0.32916 -0.00814 -0.11124 -0.09199 -0.19954 0.12962 D8 -2.58976 -0.00956 -0.19336 -0.12553 -0.29882 -2.88858 D9 3.03469 -0.00155 0.05966 -0.00158 0.06094 3.09563 D10 0.11577 -0.00298 -0.02246 -0.03513 -0.03834 0.07743 D11 0.83257 -0.00116 0.01692 -0.00723 0.00781 0.84038 D12 -2.39988 0.00117 0.03750 0.01103 0.04676 -2.35312 D13 3.01535 -0.00133 -0.02609 -0.00441 -0.02727 2.98808 D14 -0.21709 0.00100 -0.00551 0.01385 0.01168 -0.20541 D15 -1.16620 -0.00148 -0.00306 -0.00678 -0.00788 -1.17407 D16 1.88454 0.00086 0.01752 0.01148 0.03108 1.91562 D17 1.24767 -0.00961 -0.09400 -0.11743 -0.19562 1.05204 D18 -1.02998 0.00338 0.01039 0.04564 0.04869 -0.98129 D19 -3.04786 -0.00519 -0.03843 -0.09417 -0.10953 3.12580 D20 0.95768 0.00780 0.06596 0.06890 0.13478 1.09246 D21 -0.96315 -0.00616 -0.04637 -0.08695 -0.11613 -1.07928 D22 3.04239 0.00683 0.05802 0.07612 0.12818 -3.11262 D23 0.11721 0.00134 -0.00755 -0.02027 -0.02703 0.09018 D24 3.05770 0.00530 0.02592 0.02882 0.05747 3.11516 D25 -2.92700 -0.00158 -0.02848 -0.04162 -0.06933 -2.99633 D26 0.01349 0.00238 0.00499 0.00747 0.01517 0.02866 D27 3.05231 0.00087 0.06015 0.01334 0.07343 3.12574 D28 -0.02956 -0.00070 -0.03061 0.01327 -0.01735 -0.04691 D29 -0.19429 0.00397 0.08314 0.03575 0.11889 -0.07540 D30 3.00703 0.00241 -0.00763 0.03568 0.02811 3.03514 D31 -0.91574 0.00638 -0.00936 0.02422 0.01981 -0.89593 D32 -3.13006 0.00233 0.00833 0.00435 0.01629 -3.11377 D33 1.10204 0.00481 0.01298 0.03004 0.04132 1.14336 D34 2.41843 0.00233 -0.04596 -0.02254 -0.06317 2.35526 D35 0.20411 -0.00172 -0.02827 -0.04241 -0.06669 0.13742 D36 -1.84698 0.00076 -0.02362 -0.01672 -0.04166 -1.88864 D37 -2.98700 -0.00284 -0.03299 -0.03979 -0.07373 -3.06072 D38 0.18745 -0.00321 -0.05968 -0.03963 -0.10025 0.08720 D39 -0.06332 0.00099 0.00461 0.01156 0.01711 -0.04621 D40 3.11113 0.00062 -0.02207 0.01172 -0.00942 3.10171 D41 0.67707 0.00488 0.05523 0.05222 0.11510 0.79217 D42 -2.65114 0.00395 0.10023 0.06745 0.18246 -2.46868 D43 2.92774 0.00400 0.03583 0.04570 0.08597 3.01371 D44 -0.40047 0.00307 0.08084 0.06094 0.15333 -0.24714 D45 -1.30263 0.00208 -0.00680 0.04040 0.04104 -1.26160 D46 1.65235 0.00115 0.03821 0.05563 0.10840 1.76074 D47 -1.19313 0.00506 0.08132 0.05615 0.13769 -1.05544 D48 0.86910 0.00230 0.10573 0.05620 0.16425 1.03335 D49 2.95671 0.00711 0.07758 0.08184 0.16395 3.12065 D50 0.17538 -0.01210 -0.10598 -0.09334 -0.19605 -0.02066 D51 -2.48602 0.01856 0.01014 0.12779 0.16407 -2.32195 Item Value Threshold Converged? Maximum Force 0.036927 0.000450 NO RMS Force 0.007985 0.000300 NO Maximum Displacement 0.357209 0.001800 NO RMS Displacement 0.075870 0.001200 NO Predicted change in Energy=-3.267222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745520 -0.934730 0.462506 2 6 0 1.250021 -1.348823 0.374423 3 6 0 0.329306 -0.291976 0.895709 4 6 0 0.638157 1.035351 0.354150 5 6 0 1.741862 0.969921 -0.700174 6 6 0 2.939420 0.222694 -0.186406 7 1 0 -1.364714 0.136850 2.123216 8 1 0 3.526669 -1.568190 0.834628 9 1 0 1.094954 -2.289492 0.911380 10 6 0 -0.685646 -0.597944 1.713303 11 6 0 -0.018118 2.171201 0.605234 12 1 0 2.013511 1.983608 -1.107806 13 1 0 3.931978 0.578582 -0.449828 14 1 0 0.209337 3.112707 0.120768 15 1 0 -0.939869 -1.602493 2.018447 16 1 0 -0.828580 2.251044 1.316935 17 16 0 0.776778 -1.420525 -1.443792 18 8 0 1.345174 -2.247827 -2.445511 19 8 0 1.243002 0.229262 -1.821883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554267 0.000000 3 C 2.537496 1.495453 0.000000 4 C 2.886856 2.461519 1.466449 0.000000 5 C 2.446804 2.602544 2.476800 1.527758 0.000000 6 C 1.341013 2.374503 2.872029 2.499685 1.502149 7 H 4.560731 3.478842 2.135503 2.819290 4.279761 8 H 1.072353 2.333031 3.443193 3.918263 3.461670 9 H 2.182025 1.094179 2.139283 3.402022 3.693151 10 C 3.667536 2.470471 1.338733 2.503479 3.765085 11 C 4.159913 3.748602 2.504460 1.335625 2.498938 12 H 3.393879 3.726260 3.468271 2.219934 1.125842 13 H 2.128415 3.403993 3.943043 3.421151 2.238846 14 H 4.788607 4.588313 3.493822 2.133954 2.759368 15 H 4.055730 2.750051 2.142149 3.495465 4.604334 16 H 4.863475 4.262388 2.825788 2.134520 3.509583 17 S 2.783148 1.880161 2.635739 3.046825 2.683018 18 O 3.484502 2.961299 4.002635 4.372326 3.682046 19 O 2.971678 2.704471 2.914075 2.398070 1.433760 6 7 8 9 10 6 C 0.000000 7 H 4.885417 0.000000 8 H 2.143510 5.337907 0.000000 9 H 3.304280 3.661373 2.537598 0.000000 10 C 4.174140 1.081242 4.411014 2.583594 0.000000 11 C 3.629106 2.873356 5.157633 4.607650 3.056399 12 H 2.192511 5.026175 4.321801 4.814587 4.680654 13 H 1.086839 5.905137 2.534311 4.257633 5.233145 14 H 3.987466 3.917035 5.781443 5.531107 4.135951 15 H 4.820951 1.793540 4.620884 2.416210 1.080214 16 H 4.535643 2.325370 5.812689 4.947820 2.879977 17 S 2.993027 4.442404 3.574199 2.530450 3.575273 18 O 3.707917 5.822667 3.997516 3.366461 4.913459 19 O 2.356409 4.729961 3.937387 3.719780 4.111143 11 12 13 14 15 11 C 0.000000 12 H 2.664060 0.000000 13 H 4.387807 2.467296 0.000000 14 H 1.082994 2.457500 4.539320 0.000000 15 H 4.133710 5.599646 5.880847 5.211043 0.000000 16 H 1.081545 3.745447 5.346166 1.802928 3.918450 17 S 4.210803 3.637377 3.865188 4.829081 3.868732 18 O 5.540164 4.487891 4.320056 6.050722 5.056164 19 O 3.354467 2.044827 3.038939 3.627204 4.782090 16 17 18 19 16 H 0.000000 17 S 4.866127 0.000000 18 O 6.254681 1.418078 0.000000 19 O 4.269804 1.755595 2.556427 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432329 -0.222281 1.892235 2 6 0 -0.255071 0.906407 0.838485 3 6 0 1.106330 0.906366 0.219642 4 6 0 1.517661 -0.428650 -0.226465 5 6 0 0.393940 -1.449639 -0.056540 6 6 0 -0.165895 -1.413479 1.336920 7 1 0 2.787483 2.084456 -0.368747 8 1 0 -0.869439 -0.080686 2.861165 9 1 0 -0.466079 1.876903 1.297659 10 6 0 1.795964 2.042710 0.060475 11 6 0 2.660728 -0.747242 -0.839485 12 1 0 0.699851 -2.487657 -0.367114 13 1 0 -0.444833 -2.349228 1.814190 14 1 0 2.882648 -1.739419 -1.212596 15 1 0 1.421722 3.022914 0.317386 16 1 0 3.465195 -0.045098 -1.011436 17 16 0 -1.355149 0.501912 -0.631623 18 8 0 -2.765289 0.352075 -0.631485 19 8 0 -0.674977 -1.086816 -0.940532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5753810 0.9662921 0.8699353 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5272713928 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.014355 0.008461 0.005636 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) = -0.145507467016E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 -0.040464842 0.001257630 -0.022337688 2 6 0.043122578 -0.009083457 0.007129210 3 6 -0.004361959 -0.005198746 0.004364665 4 6 -0.002778414 0.010010129 -0.007359752 5 6 0.006974211 0.009609720 -0.004469045 6 6 0.016020348 -0.000225652 0.003329878 7 1 0.000444150 0.000396641 -0.000526461 8 1 -0.004981748 -0.004519370 0.004542272 9 1 -0.000636559 -0.008241685 -0.003309648 10 6 -0.002304433 0.002833921 -0.001188471 11 6 0.001565231 -0.000941123 0.002391052 12 1 -0.003397108 -0.006797461 -0.000394171 13 1 -0.001602457 0.005572732 0.003466066 14 1 0.000405587 -0.000762773 0.000557992 15 1 0.002278735 0.000420660 0.001270997 16 1 0.000109296 -0.000411590 -0.000065199 17 16 -0.030033147 0.031568400 0.013556482 18 8 0.022312302 -0.016530529 -0.005357941 19 8 -0.002671771 -0.008957448 0.004399762 ------------------------------------------------------------------- Cartesian Forces: Max 0.043122578 RMS 0.011889125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032328547 RMS 0.006035067 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= -3.29D-02 DEPred=-3.27D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-01 DXNew= 2.4000D+00 2.7606D+00 Trust test= 1.01D+00 RLast= 9.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.01414 0.01724 0.01903 0.02306 Eigenvalues --- 0.02443 0.02492 0.02507 0.02539 0.03417 Eigenvalues --- 0.03949 0.05149 0.05603 0.07055 0.08288 Eigenvalues --- 0.08499 0.08919 0.10635 0.12474 0.13651 Eigenvalues --- 0.13987 0.15567 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16401 0.18194 0.20171 0.21350 Eigenvalues --- 0.24760 0.24996 0.30248 0.34002 0.34150 Eigenvalues --- 0.34522 0.35157 0.35452 0.35548 0.35592 Eigenvalues --- 0.35663 0.36045 0.40180 0.47135 0.48309 Eigenvalues --- 0.50471 0.51392 0.58550 0.61181 0.98173 Eigenvalues --- 1.08674 RFO step: Lambda=-1.61205151D-02 EMin= 7.90685914D-03 Quartic linear search produced a step of 0.27479. Iteration 1 RMS(Cart)= 0.06030538 RMS(Int)= 0.00719357 Iteration 2 RMS(Cart)= 0.00770404 RMS(Int)= 0.00405897 Iteration 3 RMS(Cart)= 0.00011221 RMS(Int)= 0.00405777 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00405777 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93714 -0.03233 0.00085 -0.04925 -0.04785 2.88929 R2 2.53415 0.00379 -0.01037 0.01910 0.00998 2.54412 R3 2.02645 0.00062 -0.02639 0.00275 -0.02365 2.00281 R4 2.82600 0.00647 -0.02282 0.01781 -0.00523 2.82076 R5 2.06770 0.00555 -0.00712 0.01611 0.00899 2.07669 R6 3.55299 -0.00743 0.03167 -0.01762 0.01690 3.56989 R7 2.77119 0.00792 -0.00784 0.03035 0.02039 2.79158 R8 2.52984 -0.00142 0.00362 -0.00210 0.00152 2.53136 R9 2.88704 0.00010 -0.01262 0.00163 -0.01224 2.87480 R10 2.52397 -0.00228 0.00219 -0.00426 -0.00207 2.52189 R11 2.83865 0.00248 0.00420 -0.00761 -0.00282 2.83583 R12 2.12753 -0.00680 0.01340 -0.01541 -0.00201 2.12553 R13 2.70941 0.00054 -0.00979 -0.00239 -0.01494 2.69447 R14 2.05383 -0.00048 0.00950 -0.00169 0.00781 2.06163 R15 2.04325 -0.00021 0.00047 -0.00059 -0.00012 2.04313 R16 2.04131 -0.00057 -0.00017 -0.00161 -0.00178 2.03953 R17 2.04656 -0.00083 0.00048 -0.00242 -0.00194 2.04462 R18 2.04382 -0.00016 0.00116 -0.00045 0.00071 2.04453 R19 2.67978 0.02237 0.00195 0.02402 0.02597 2.70575 R20 3.31759 -0.00454 -0.00790 -0.01665 -0.02425 3.29335 A1 1.91947 0.01442 -0.01475 0.07150 0.04985 1.96932 A2 2.16903 -0.01422 0.00834 -0.07638 -0.07358 2.09546 A3 2.18027 0.00015 0.02774 0.01379 0.03708 2.21735 A4 1.96531 -0.00110 0.02701 -0.02008 0.00648 1.97179 A5 1.91516 0.00218 -0.02298 0.02373 0.00145 1.91661 A6 1.88299 -0.00138 0.00002 -0.02323 -0.02355 1.85945 A7 1.92756 0.00316 0.00125 0.03866 0.03911 1.96667 A8 1.78143 -0.00278 -0.01462 -0.01152 -0.02445 1.75698 A9 1.98899 -0.00056 0.01113 -0.01257 -0.00288 1.98611 A10 1.96196 -0.00050 0.00097 0.00201 0.00284 1.96480 A11 2.11547 0.00430 0.00186 0.01564 0.01742 2.13289 A12 2.20443 -0.00379 -0.00207 -0.01717 -0.01945 2.18498 A13 1.94792 -0.00050 -0.00418 0.01040 0.00429 1.95221 A14 2.21035 -0.00184 0.00733 -0.01319 -0.00587 2.20448 A15 2.11897 0.00252 0.00014 0.00547 0.00555 2.12452 A16 1.94037 -0.00080 -0.00041 -0.00689 -0.00835 1.93202 A17 1.96668 -0.00038 -0.00980 0.01086 0.00044 1.96712 A18 1.88670 0.00038 0.01920 -0.00974 0.01018 1.89688 A19 1.95990 0.00231 0.00683 0.00045 0.00839 1.96829 A20 1.86293 -0.00310 -0.00414 0.00393 -0.00118 1.86175 A21 1.83984 0.00146 -0.01128 0.00097 -0.00929 1.83055 A22 2.07096 -0.00892 0.01318 -0.04301 -0.03147 2.03948 A23 2.13171 0.00754 -0.03567 0.05478 0.01895 2.15066 A24 2.07406 0.00116 0.02586 -0.01185 0.01487 2.08893 A25 2.15599 -0.00042 -0.00171 -0.00186 -0.00386 2.15214 A26 2.16940 -0.00067 0.00180 -0.00393 -0.00240 2.16699 A27 1.95744 0.00113 0.00017 0.00648 0.00637 1.96381 A28 2.15559 -0.00020 0.00216 -0.00149 0.00063 2.15623 A29 2.15879 -0.00031 -0.00099 -0.00183 -0.00284 2.15594 A30 1.96879 0.00050 -0.00106 0.00331 0.00222 1.97102 A31 2.21991 -0.02480 -0.08200 -0.14968 -0.23416 1.98575 A32 1.67658 0.00433 -0.00453 0.01345 0.00345 1.68003 A33 1.86467 0.00205 0.00357 0.00017 -0.02687 1.83780 A34 1.99255 -0.00019 -0.00329 0.01696 0.01223 2.00478 D1 -0.97961 0.00303 0.03958 0.04948 0.08854 -0.89106 D2 -3.13423 -0.00188 0.03449 -0.00380 0.03144 -3.10279 D3 0.97273 -0.00167 0.03583 0.01190 0.04927 1.02201 D4 2.33619 0.00058 -0.03701 -0.00736 -0.03963 2.29656 D5 0.18157 -0.00433 -0.04210 -0.06064 -0.09674 0.08483 D6 -1.99465 -0.00412 -0.04076 -0.04494 -0.07891 -2.07356 D7 0.12962 -0.00290 -0.05483 -0.05637 -0.11068 0.01894 D8 -2.88858 -0.00088 -0.08211 -0.05453 -0.13624 -3.02482 D9 3.09563 -0.00217 0.01675 -0.01002 0.01498 3.11061 D10 0.07743 -0.00014 -0.01053 -0.00818 -0.01058 0.06685 D11 0.84038 -0.00191 0.00215 -0.02528 -0.02233 0.81805 D12 -2.35312 -0.00193 0.01285 -0.01650 -0.00320 -2.35632 D13 2.98808 0.00246 -0.00749 0.01975 0.01485 3.00293 D14 -0.20541 0.00244 0.00321 0.02853 0.03398 -0.17143 D15 -1.17407 0.00174 -0.00216 0.01704 0.01582 -1.15825 D16 1.91562 0.00172 0.00854 0.02582 0.03495 1.95057 D17 1.05204 -0.00008 -0.05375 -0.01826 -0.06296 0.98909 D18 -0.98129 0.00557 0.01338 0.04379 0.05442 -0.92687 D19 3.12580 -0.00326 -0.03010 -0.05639 -0.07631 3.04948 D20 1.09246 0.00239 0.03704 0.00567 0.04107 1.13352 D21 -1.07928 -0.00149 -0.03191 -0.02340 -0.04622 -1.12550 D22 -3.11262 0.00417 0.03522 0.03865 0.07116 -3.04145 D23 0.09018 -0.00098 -0.00743 -0.01338 -0.02047 0.06971 D24 3.11516 0.00094 0.01579 0.01347 0.02916 -3.13886 D25 -2.99633 -0.00126 -0.01905 -0.02392 -0.04163 -3.03795 D26 0.02866 0.00067 0.00417 0.00294 0.00801 0.03666 D27 3.12574 0.00004 0.02018 0.00319 0.02379 -3.13366 D28 -0.04691 0.00197 -0.00477 0.03322 0.02889 -0.01802 D29 -0.07540 0.00017 0.03267 0.01406 0.04630 -0.02909 D30 3.03514 0.00210 0.00772 0.04410 0.05140 3.08654 D31 -0.89593 0.00254 0.00544 -0.00863 -0.00307 -0.89900 D32 -3.11377 0.00038 0.00448 -0.01231 -0.00791 -3.12168 D33 1.14336 -0.00143 0.01135 -0.01358 -0.00315 1.14021 D34 2.35526 0.00105 -0.01736 -0.03241 -0.04922 2.30604 D35 0.13742 -0.00111 -0.01832 -0.03609 -0.05405 0.08336 D36 -1.88864 -0.00292 -0.01145 -0.03736 -0.04930 -1.93793 D37 -3.06072 -0.00137 -0.02026 -0.02237 -0.04245 -3.10317 D38 0.08720 -0.00099 -0.02755 -0.02156 -0.04892 0.03828 D39 -0.04621 0.00051 0.00470 0.00702 0.01154 -0.03467 D40 3.10171 0.00089 -0.00259 0.00783 0.00506 3.10678 D41 0.79217 0.00362 0.03163 0.04914 0.08050 0.87267 D42 -2.46868 0.00216 0.05014 0.05227 0.10556 -2.36312 D43 3.01371 0.00432 0.02362 0.05851 0.08099 3.09470 D44 -0.24714 0.00285 0.04213 0.06164 0.10605 -0.14109 D45 -1.26160 0.00545 0.01128 0.06224 0.07351 -1.18809 D46 1.76074 0.00398 0.02979 0.06537 0.09857 1.85931 D47 -1.05544 0.00286 0.03784 0.02767 0.06430 -0.99113 D48 1.03335 0.00043 0.04513 0.01652 0.05922 1.09256 D49 3.12065 0.00231 0.04505 0.01944 0.06366 -3.09887 D50 -0.02066 -0.00499 -0.05387 -0.02248 -0.07426 -0.09492 D51 -2.32195 0.01985 0.04508 0.13890 0.18895 -2.13300 Item Value Threshold Converged? Maximum Force 0.032329 0.000450 NO RMS Force 0.006035 0.000300 NO Maximum Displacement 0.318143 0.001800 NO RMS Displacement 0.063944 0.001200 NO Predicted change in Energy=-1.272933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704378 -0.961159 0.375221 2 6 0 1.230620 -1.367242 0.346779 3 6 0 0.323819 -0.307190 0.877918 4 6 0 0.627552 1.028407 0.324595 5 6 0 1.728463 0.970083 -0.723684 6 6 0 2.926842 0.238382 -0.194090 7 1 0 -1.343323 0.171145 2.121208 8 1 0 3.429614 -1.622343 0.775383 9 1 0 1.100024 -2.331529 0.857423 10 6 0 -0.671873 -0.581129 1.731095 11 6 0 -0.007565 2.166201 0.612716 12 1 0 1.985590 1.982808 -1.140102 13 1 0 3.925414 0.644762 -0.361197 14 1 0 0.230818 3.116657 0.153959 15 1 0 -0.909287 -1.571843 2.087391 16 1 0 -0.815021 2.234847 1.329553 17 16 0 0.714317 -1.390893 -1.470250 18 8 0 1.513528 -2.254337 -2.286233 19 8 0 1.254851 0.223593 -1.842387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528945 0.000000 3 C 2.519412 1.492685 0.000000 4 C 2.876481 2.470489 1.477241 0.000000 5 C 2.426870 2.618554 2.483864 1.521281 0.000000 6 C 1.346293 2.397443 2.867504 2.485942 1.500656 7 H 4.551314 3.484310 2.133996 2.801261 4.262344 8 H 1.059840 2.254851 3.374330 3.883457 3.444094 9 H 2.164343 1.098937 2.168147 3.434574 3.714225 10 C 3.658126 2.480683 1.339536 2.501471 3.767468 11 C 4.146254 3.753538 2.509544 1.334527 2.496088 12 H 3.388185 3.742142 3.475338 2.213704 1.124780 13 H 2.147609 3.436757 3.925952 3.390190 2.250294 14 H 4.774520 4.598057 3.500785 2.132440 2.760612 15 H 4.045125 2.766008 2.140730 3.497231 4.617495 16 H 4.848853 4.257410 2.821859 2.132242 3.504957 17 S 2.747868 1.889106 2.615490 3.013636 2.675828 18 O 3.189635 2.792799 3.901108 4.286932 3.589518 19 O 2.902163 2.706250 2.923800 2.395211 1.425851 6 7 8 9 10 6 C 0.000000 7 H 4.857925 0.000000 8 H 2.157534 5.273402 0.000000 9 H 3.323760 3.718935 2.436527 0.000000 10 C 4.162774 1.081180 4.338169 2.639474 0.000000 11 C 3.602523 2.835497 5.117981 4.638557 3.039720 12 H 2.196342 4.999992 4.330289 4.836097 4.677569 13 H 1.090969 5.843477 2.584066 4.280907 5.197648 14 H 3.959060 3.876083 5.751224 5.561754 4.120173 15 H 4.816426 1.796536 4.533208 2.475334 1.079271 16 H 4.506540 2.272594 5.762113 4.974143 2.848061 17 S 3.029585 4.424072 3.531186 2.540005 3.581319 18 O 3.547981 5.785335 3.666647 3.171674 4.869757 19 O 2.347904 4.739551 3.871665 3.720429 4.138794 11 12 13 14 15 11 C 0.000000 12 H 2.660577 0.000000 13 H 4.328002 2.481930 0.000000 14 H 1.081966 2.457526 4.475007 0.000000 15 H 4.118342 5.606476 5.855190 5.198079 0.000000 16 H 1.081921 3.742478 5.278137 1.803715 3.882538 17 S 4.184827 3.620357 3.960433 4.815581 3.914798 18 O 5.500799 4.414732 4.234116 6.037173 5.046229 19 O 3.375641 2.030276 3.082728 3.661128 4.832209 16 17 18 19 16 H 0.000000 17 S 4.829468 0.000000 18 O 6.216819 1.431819 0.000000 19 O 4.288440 1.742764 2.530623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543956 -0.157813 1.807962 2 6 0 -0.293454 0.946228 0.780335 3 6 0 1.087592 0.913432 0.214875 4 6 0 1.500364 -0.444387 -0.195229 5 6 0 0.374460 -1.453525 -0.027069 6 6 0 -0.202141 -1.379187 1.356395 7 1 0 2.826185 2.018942 -0.341073 8 1 0 -0.985595 0.076913 2.742371 9 1 0 -0.551220 1.923070 1.212768 10 6 0 1.827295 2.021117 0.072647 11 6 0 2.674880 -0.785816 -0.728991 12 1 0 0.679706 -2.496800 -0.316089 13 1 0 -0.406696 -2.298758 1.906631 14 1 0 2.918022 -1.791501 -1.045424 15 1 0 1.490146 3.012619 0.333572 16 1 0 3.483818 -0.085820 -0.890784 17 16 0 -1.308140 0.497904 -0.748762 18 8 0 -2.705731 0.331610 -0.485718 19 8 0 -0.678565 -1.117288 -0.927699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6020338 0.9870582 0.8780841 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 350.8416079579 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.013519 0.010385 0.003865 Ang= 2.00 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) = -0.281474736559E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9992 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 -0.031194037 0.012717490 -0.012316793 2 6 0.023466187 -0.006507311 -0.002507033 3 6 -0.005646072 0.001193168 0.007598669 4 6 -0.004576612 0.003977940 -0.001418654 5 6 0.010241264 0.012731874 -0.002849709 6 6 0.014970885 -0.007944022 0.006469394 7 1 0.000442270 0.000119797 0.000038379 8 1 0.004972182 -0.006416700 0.003349406 9 1 -0.002624547 -0.004514382 -0.002977917 10 6 -0.000150488 0.001959221 -0.002940691 11 6 0.000099232 -0.001037880 0.001890665 12 1 -0.002355829 -0.005733855 -0.000405803 13 1 -0.004837071 0.001647082 0.001889191 14 1 0.000197561 -0.000326111 0.000123827 15 1 0.001591573 0.000039147 0.000854904 16 1 0.000345526 0.000000440 0.000174862 17 16 -0.006670901 0.020831717 0.010886101 18 8 0.012378864 -0.015271334 -0.005990102 19 8 -0.010649986 -0.007466281 -0.001868694 ------------------------------------------------------------------- Cartesian Forces: Max 0.031194037 RMS 0.008391991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019532575 RMS 0.003755153 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 6 7 DE= -1.36D-02 DEPred=-1.27D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 4.0363D+00 1.6028D+00 Trust test= 1.07D+00 RLast= 5.34D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00804 0.01412 0.01712 0.01937 0.02410 Eigenvalues --- 0.02464 0.02506 0.02518 0.02711 0.03478 Eigenvalues --- 0.04021 0.05447 0.06769 0.06977 0.08324 Eigenvalues --- 0.08725 0.08774 0.10641 0.11507 0.12298 Eigenvalues --- 0.14193 0.14893 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16112 0.17434 0.19153 0.21056 Eigenvalues --- 0.24813 0.24934 0.30009 0.33818 0.34087 Eigenvalues --- 0.34947 0.35066 0.35281 0.35456 0.35550 Eigenvalues --- 0.35604 0.35672 0.40095 0.45184 0.48422 Eigenvalues --- 0.50099 0.51254 0.58678 0.60495 0.95322 Eigenvalues --- 1.07182 RFO step: Lambda=-5.55716932D-03 EMin= 8.04445464D-03 Quartic linear search produced a step of 0.33893. Iteration 1 RMS(Cart)= 0.04157401 RMS(Int)= 0.00144458 Iteration 2 RMS(Cart)= 0.00142263 RMS(Int)= 0.00084740 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00084740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88929 -0.01707 -0.01622 -0.03709 -0.05293 2.83635 R2 2.54412 -0.00363 0.00338 -0.01029 -0.00628 2.53784 R3 2.00281 0.00867 -0.00801 0.03755 0.02953 2.03234 R4 2.82076 0.00715 -0.00177 0.02657 0.02509 2.84585 R5 2.07669 0.00289 0.00305 0.00810 0.01115 2.08784 R6 3.56989 -0.00592 0.00573 -0.03846 -0.03253 3.53736 R7 2.79158 0.00210 0.00691 0.01313 0.02017 2.81175 R8 2.53136 -0.00314 0.00051 -0.00644 -0.00593 2.52543 R9 2.87480 0.00461 -0.00415 0.01599 0.01165 2.88645 R10 2.52189 -0.00100 -0.00070 -0.00026 -0.00096 2.52093 R11 2.83583 0.00466 -0.00096 0.04142 0.04062 2.87645 R12 2.12553 -0.00555 -0.00068 -0.02186 -0.02254 2.10298 R13 2.69447 0.00676 -0.00507 0.01763 0.01193 2.70640 R14 2.06163 -0.00410 0.00265 -0.01673 -0.01408 2.04755 R15 2.04313 -0.00018 -0.00004 -0.00048 -0.00052 2.04261 R16 2.03953 -0.00010 -0.00060 0.00014 -0.00047 2.03906 R17 2.04462 -0.00030 -0.00066 -0.00063 -0.00129 2.04333 R18 2.04453 -0.00014 0.00024 -0.00047 -0.00023 2.04431 R19 2.70575 0.01953 0.00880 0.02021 0.02901 2.73476 R20 3.29335 -0.00390 -0.00822 -0.01718 -0.02622 3.26713 A1 1.96932 0.00932 0.01690 0.05163 0.06755 2.03687 A2 2.09546 -0.00600 -0.02494 -0.02900 -0.05496 2.04049 A3 2.21735 -0.00332 0.01257 -0.02336 -0.01172 2.20563 A4 1.97179 -0.00215 0.00220 -0.03028 -0.02924 1.94255 A5 1.91661 0.00297 0.00049 0.03565 0.03622 1.95282 A6 1.85945 -0.00100 -0.00798 -0.01181 -0.01923 1.84022 A7 1.96667 0.00049 0.01326 0.01190 0.02543 1.99210 A8 1.75698 0.00133 -0.00829 0.01559 0.00737 1.76435 A9 1.98611 -0.00208 -0.00098 -0.02676 -0.02833 1.95778 A10 1.96480 -0.00069 0.00096 0.00161 0.00234 1.96713 A11 2.13289 0.00183 0.00591 0.00400 0.00999 2.14288 A12 2.18498 -0.00115 -0.00659 -0.00566 -0.01218 2.17280 A13 1.95221 -0.00053 0.00146 0.00752 0.00786 1.96007 A14 2.20448 -0.00177 -0.00199 -0.01344 -0.01545 2.18902 A15 2.12452 0.00234 0.00188 0.00738 0.00928 2.13380 A16 1.93202 -0.00197 -0.00283 -0.01747 -0.02129 1.91072 A17 1.96712 -0.00001 0.00015 0.01227 0.01290 1.98002 A18 1.89688 0.00013 0.00345 -0.02378 -0.01998 1.87690 A19 1.96829 0.00261 0.00284 0.01560 0.01887 1.98716 A20 1.86175 -0.00132 -0.00040 0.01693 0.01658 1.87833 A21 1.83055 0.00055 -0.00315 -0.00409 -0.00779 1.82276 A22 2.03948 -0.00489 -0.01067 -0.02965 -0.04062 1.99886 A23 2.15066 0.00473 0.00642 0.04542 0.05173 2.20239 A24 2.08893 0.00007 0.00504 -0.01317 -0.00837 2.08055 A25 2.15214 0.00012 -0.00131 0.00232 0.00089 2.15303 A26 2.16699 -0.00077 -0.00082 -0.00596 -0.00690 2.16009 A27 1.96381 0.00068 0.00216 0.00421 0.00625 1.97006 A28 2.15623 -0.00026 0.00022 -0.00254 -0.00233 2.15389 A29 2.15594 0.00007 -0.00096 0.00142 0.00044 2.15639 A30 1.97102 0.00019 0.00075 0.00112 0.00187 1.97289 A31 1.98575 -0.00794 -0.07936 0.00984 -0.07047 1.91527 A32 1.68003 0.00330 0.00117 0.02020 0.02032 1.70035 A33 1.83780 0.00210 -0.00911 0.03215 0.01840 1.85620 A34 2.00478 -0.00130 0.00415 0.00653 0.01068 2.01546 D1 -0.89106 -0.00018 0.03001 -0.00239 0.02794 -0.86312 D2 -3.10279 -0.00156 0.01065 -0.02345 -0.01226 -3.11505 D3 1.02201 -0.00017 0.01670 -0.00466 0.01333 1.03534 D4 2.29656 0.00012 -0.01343 0.01405 0.00157 2.29813 D5 0.08483 -0.00126 -0.03279 -0.00701 -0.03863 0.04621 D6 -2.07356 0.00013 -0.02674 0.01178 -0.01304 -2.08659 D7 0.01894 -0.00073 -0.03751 -0.00640 -0.04439 -0.02546 D8 -3.02482 0.00033 -0.04618 -0.03632 -0.08502 -3.10984 D9 3.11061 -0.00110 0.00508 -0.02419 -0.01625 3.09436 D10 0.06685 -0.00004 -0.00359 -0.05411 -0.05688 0.00997 D11 0.81805 -0.00019 -0.00757 0.00742 0.00038 0.81843 D12 -2.35632 -0.00058 -0.00108 0.00589 0.00521 -2.35110 D13 3.00293 0.00249 0.00503 0.04086 0.04639 3.04932 D14 -0.17143 0.00210 0.01152 0.03934 0.05122 -0.12021 D15 -1.15825 0.00107 0.00536 0.02430 0.02952 -1.12874 D16 1.95057 0.00068 0.01185 0.02278 0.03435 1.98492 D17 0.98909 0.00346 -0.02134 0.04161 0.02205 1.01113 D18 -0.92687 0.00160 0.01845 -0.00758 0.01136 -0.91551 D19 3.04948 0.00128 -0.02587 0.01049 -0.01403 3.03545 D20 1.13352 -0.00057 0.01392 -0.03869 -0.02472 1.10881 D21 -1.12550 0.00171 -0.01567 0.02155 0.00703 -1.11847 D22 -3.04145 -0.00015 0.02412 -0.02763 -0.00366 -3.04511 D23 0.06971 -0.00071 -0.00694 -0.01519 -0.02217 0.04754 D24 -3.13886 0.00011 0.00988 0.00989 0.01919 -3.11967 D25 -3.03795 -0.00037 -0.01411 -0.01384 -0.02760 -3.06556 D26 0.03666 0.00045 0.00271 0.01124 0.01375 0.05041 D27 -3.13366 -0.00006 0.00806 -0.00236 0.00586 -3.12780 D28 -0.01802 0.00160 0.00979 0.02657 0.03652 0.01850 D29 -0.02909 -0.00048 0.01569 -0.00391 0.01162 -0.01747 D30 3.08654 0.00118 0.01742 0.02503 0.04229 3.12883 D31 -0.89900 0.00118 -0.00104 0.00253 0.00121 -0.89780 D32 -3.12168 -0.00071 -0.00268 -0.01395 -0.01690 -3.13858 D33 1.14021 -0.00146 -0.00107 -0.00106 -0.00212 1.13809 D34 2.30604 0.00058 -0.01668 -0.02031 -0.03755 2.26849 D35 0.08336 -0.00131 -0.01832 -0.03679 -0.05567 0.02770 D36 -1.93793 -0.00206 -0.01671 -0.02390 -0.04088 -1.97881 D37 -3.10317 -0.00052 -0.01439 -0.01438 -0.02851 -3.13168 D38 0.03828 -0.00008 -0.01658 -0.00463 -0.02096 0.01733 D39 -0.03467 0.00025 0.00391 0.01289 0.01655 -0.01812 D40 3.10678 0.00069 0.00172 0.02264 0.02411 3.13088 D41 0.87267 0.00164 0.02728 0.01136 0.03750 0.91017 D42 -2.36312 0.00091 0.03578 0.04368 0.07880 -2.28431 D43 3.09470 0.00209 0.02745 0.02600 0.05229 -3.13619 D44 -0.14109 0.00136 0.03594 0.05832 0.09360 -0.04749 D45 -1.18809 0.00333 0.02491 0.03935 0.06328 -1.12481 D46 1.85931 0.00259 0.03341 0.07167 0.10458 1.96389 D47 -0.99113 -0.00068 0.02179 -0.03180 -0.01057 -1.00170 D48 1.09256 -0.00368 0.02007 -0.05575 -0.03728 1.05529 D49 -3.09887 -0.00104 0.02158 -0.03179 -0.01144 -3.11031 D50 -0.09492 0.00045 -0.02517 0.04571 0.02051 -0.07442 D51 -2.13300 0.00720 0.06404 0.01950 0.08374 -2.04926 Item Value Threshold Converged? Maximum Force 0.019533 0.000450 NO RMS Force 0.003755 0.000300 NO Maximum Displacement 0.165660 0.001800 NO RMS Displacement 0.041674 0.001200 NO Predicted change in Energy=-4.380248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.658434 -0.957806 0.340513 2 6 0 1.220759 -1.388546 0.321632 3 6 0 0.319932 -0.311947 0.866939 4 6 0 0.619812 1.030169 0.298887 5 6 0 1.727373 0.980655 -0.751799 6 6 0 2.934152 0.247811 -0.182964 7 1 0 -1.319579 0.201030 2.128615 8 1 0 3.368929 -1.651153 0.754155 9 1 0 1.080754 -2.377214 0.794492 10 6 0 -0.659799 -0.562228 1.740695 11 6 0 -0.005291 2.163613 0.621615 12 1 0 1.969279 1.975723 -1.187409 13 1 0 3.916225 0.696520 -0.273533 14 1 0 0.233798 3.121659 0.180980 15 1 0 -0.874174 -1.542811 2.136667 16 1 0 -0.798422 2.221067 1.355054 17 16 0 0.725423 -1.392319 -1.483527 18 8 0 1.593260 -2.280590 -2.226587 19 8 0 1.237897 0.215586 -1.859126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500934 0.000000 3 C 2.482508 1.505960 0.000000 4 C 2.847764 2.492356 1.487913 0.000000 5 C 2.411981 2.649911 2.504400 1.527444 0.000000 6 C 1.342968 2.422395 2.872241 2.490067 1.522152 7 H 4.512737 3.499322 2.131424 2.792241 4.264800 8 H 1.075469 2.206960 3.332052 3.867092 3.448045 9 H 2.170227 1.104835 2.202141 3.473953 3.752921 10 C 3.623211 2.496605 1.336399 2.500388 3.780423 11 C 4.113114 3.769751 2.508855 1.334017 2.507545 12 H 3.378620 3.762419 3.489144 2.219057 1.112850 13 H 2.166999 3.459373 3.905253 3.362339 2.258438 14 H 4.748299 4.619072 3.502514 2.130079 2.772136 15 H 4.005960 2.776129 2.133805 3.497092 4.634561 16 H 4.804621 4.263140 2.811607 2.131928 3.515266 17 S 2.693038 1.871890 2.618457 3.009419 2.677748 18 O 3.078044 2.725421 3.881600 4.276300 3.581718 19 O 2.869353 2.707257 2.924445 2.388011 1.432163 6 7 8 9 10 6 C 0.000000 7 H 4.841468 0.000000 8 H 2.161779 5.225115 0.000000 9 H 3.358758 3.766806 2.400944 0.000000 10 C 4.156093 1.080904 4.288317 2.686820 0.000000 11 C 3.599718 2.801809 5.094641 4.672097 3.018431 12 H 2.219362 4.996212 4.345449 4.864716 4.682632 13 H 1.083518 5.781822 2.620543 4.316064 5.155730 14 H 3.960223 3.838793 5.739103 5.597439 4.099054 15 H 4.805243 1.799842 4.463966 2.513843 1.079024 16 H 4.493478 2.224983 5.720313 4.998972 2.813301 17 S 3.043020 4.446163 3.473088 2.507119 3.606037 18 O 3.516702 5.797486 3.526190 3.065765 4.875281 19 O 2.384919 4.737402 3.854251 3.713353 4.143061 11 12 13 14 15 11 C 0.000000 12 H 2.684548 0.000000 13 H 4.281582 2.502425 0.000000 14 H 1.081284 2.489488 4.432623 0.000000 15 H 4.097306 5.613803 5.811333 5.177798 0.000000 16 H 1.081800 3.766230 5.215788 1.804161 3.844923 17 S 4.196454 3.602579 4.001068 4.836143 3.960702 18 O 5.515302 4.397440 4.251325 6.068673 5.066609 19 O 3.390339 2.020942 3.149419 3.689919 4.849656 16 17 18 19 16 H 0.000000 17 S 4.841096 0.000000 18 O 6.230025 1.447170 0.000000 19 O 4.301105 1.728891 2.547980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558307 -0.107163 1.747875 2 6 0 -0.325708 0.975615 0.734814 3 6 0 1.078854 0.926036 0.193832 4 6 0 1.497014 -0.448369 -0.193515 5 6 0 0.375247 -1.468787 -0.010565 6 6 0 -0.193547 -1.350937 1.396394 7 1 0 2.843305 1.993144 -0.345576 8 1 0 -1.017182 0.184734 2.675702 9 1 0 -0.628566 1.967651 1.115342 10 6 0 1.838856 2.016239 0.053048 11 6 0 2.693677 -0.784894 -0.677613 12 1 0 0.668701 -2.504674 -0.292093 13 1 0 -0.316123 -2.246491 1.993862 14 1 0 2.960210 -1.794781 -0.957366 15 1 0 1.519278 3.009603 0.327621 16 1 0 3.499420 -0.078197 -0.824750 17 16 0 -1.310639 0.466701 -0.773460 18 8 0 -2.704961 0.313147 -0.417666 19 8 0 -0.669454 -1.131227 -0.930208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6218605 0.9890573 0.8754946 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 351.0295738982 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010712 0.001424 -0.001957 Ang= 1.26 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) = -0.325491772572E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -0.005457233 0.002903683 -0.000728376 2 6 0.004496155 0.003101974 -0.001028777 3 6 -0.000949185 0.001930420 0.000602350 4 6 -0.001294533 -0.001500788 0.000958617 5 6 0.009745163 0.001446849 0.003623830 6 6 -0.005076489 0.000434677 -0.000755542 7 1 -0.000001688 -0.000039463 0.000092076 8 1 0.004359118 -0.001297182 0.000897194 9 1 -0.001892045 0.000091961 -0.001280486 10 6 0.000617271 -0.000044934 -0.000512721 11 6 0.001180034 -0.001026911 0.000772711 12 1 -0.000376529 -0.002157215 -0.000649217 13 1 -0.002566557 -0.000881367 0.000473201 14 1 -0.000111250 0.000051881 -0.000210269 15 1 0.000238653 -0.000301582 0.000360738 16 1 0.000036828 0.000054231 -0.000101098 17 16 -0.000918367 0.008689076 -0.001526303 18 8 0.004256033 -0.007420214 -0.001745645 19 8 -0.006285380 -0.004035097 0.000757718 ------------------------------------------------------------------- Cartesian Forces: Max 0.009745163 RMS 0.002874666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008003076 RMS 0.001591117 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 7 8 DE= -4.40D-03 DEPred=-4.38D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.0363D+00 1.0181D+00 Trust test= 1.00D+00 RLast= 3.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01412 0.01681 0.01994 0.02408 Eigenvalues --- 0.02465 0.02509 0.02524 0.02815 0.03403 Eigenvalues --- 0.03882 0.05331 0.06424 0.06960 0.08275 Eigenvalues --- 0.08609 0.08963 0.10372 0.11101 0.13460 Eigenvalues --- 0.13954 0.15127 0.16000 0.16000 0.16004 Eigenvalues --- 0.16007 0.16347 0.17250 0.20433 0.21932 Eigenvalues --- 0.24894 0.25020 0.29694 0.33571 0.34103 Eigenvalues --- 0.34401 0.35086 0.35452 0.35542 0.35573 Eigenvalues --- 0.35630 0.35766 0.39985 0.44157 0.48421 Eigenvalues --- 0.50141 0.51251 0.58819 0.59942 0.93467 Eigenvalues --- 1.05460 RFO step: Lambda=-1.46315768D-03 EMin= 8.65464941D-03 Quartic linear search produced a step of 0.15020. Iteration 1 RMS(Cart)= 0.02452289 RMS(Int)= 0.00048223 Iteration 2 RMS(Cart)= 0.00050914 RMS(Int)= 0.00009980 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00009980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83635 -0.00264 -0.00795 -0.00139 -0.00925 2.82711 R2 2.53784 -0.00317 -0.00094 -0.00481 -0.00563 2.53221 R3 2.03234 0.00406 0.00444 0.01276 0.01720 2.04954 R4 2.84585 -0.00021 0.00377 -0.00034 0.00346 2.84931 R5 2.08784 -0.00039 0.00167 -0.00112 0.00055 2.08839 R6 3.53736 0.00085 -0.00489 0.00508 0.00017 3.53752 R7 2.81175 -0.00284 0.00303 -0.00478 -0.00177 2.80998 R8 2.52543 -0.00059 -0.00089 -0.00074 -0.00163 2.52380 R9 2.88645 0.00041 0.00175 0.00341 0.00510 2.89155 R10 2.52093 -0.00119 -0.00014 -0.00214 -0.00229 2.51864 R11 2.87645 -0.00663 0.00610 -0.04015 -0.03402 2.84243 R12 2.10298 -0.00176 -0.00339 -0.00212 -0.00550 2.09748 R13 2.70640 0.00319 0.00179 0.00858 0.01034 2.71674 R14 2.04755 -0.00273 -0.00212 -0.00790 -0.01001 2.03754 R15 2.04261 0.00001 -0.00008 0.00011 0.00003 2.04264 R16 2.03906 0.00036 -0.00007 0.00116 0.00109 2.04015 R17 2.04333 0.00011 -0.00019 0.00040 0.00021 2.04354 R18 2.04431 -0.00009 -0.00003 -0.00014 -0.00018 2.04413 R19 2.73476 0.00800 0.00436 0.00988 0.01424 2.74900 R20 3.26713 -0.00367 -0.00394 -0.01593 -0.01997 3.24716 A1 2.03687 -0.00093 0.01015 -0.00974 0.00039 2.03725 A2 2.04049 0.00271 -0.00826 0.01961 0.01134 2.05183 A3 2.20563 -0.00179 -0.00176 -0.00993 -0.01171 2.19392 A4 1.94255 -0.00070 -0.00439 -0.00449 -0.00895 1.93360 A5 1.95282 0.00132 0.00544 0.01131 0.01675 1.96957 A6 1.84022 0.00017 -0.00289 -0.00038 -0.00316 1.83706 A7 1.99210 -0.00110 0.00382 -0.00438 -0.00049 1.99161 A8 1.76435 0.00192 0.00111 0.01476 0.01579 1.78014 A9 1.95778 -0.00155 -0.00426 -0.01710 -0.02132 1.93647 A10 1.96713 -0.00051 0.00035 -0.00485 -0.00456 1.96258 A11 2.14288 -0.00066 0.00150 -0.00087 0.00057 2.14346 A12 2.17280 0.00117 -0.00183 0.00620 0.00431 2.17711 A13 1.96007 -0.00027 0.00118 -0.00128 -0.00027 1.95979 A14 2.18902 0.00004 -0.00232 0.00037 -0.00199 2.18703 A15 2.13380 0.00023 0.00139 0.00117 0.00253 2.13633 A16 1.91072 -0.00082 -0.00320 -0.00866 -0.01192 1.89881 A17 1.98002 0.00036 0.00194 0.00699 0.00895 1.98897 A18 1.87690 0.00048 -0.00300 -0.00256 -0.00537 1.87154 A19 1.98716 0.00047 0.00283 0.00464 0.00759 1.99476 A20 1.87833 -0.00018 0.00249 0.01066 0.01294 1.89127 A21 1.82276 -0.00028 -0.00117 -0.01104 -0.01227 1.81049 A22 1.99886 0.00181 -0.00610 0.01092 0.00470 2.00356 A23 2.20239 -0.00081 0.00777 -0.00720 0.00055 2.20294 A24 2.08055 -0.00101 -0.00126 -0.00338 -0.00469 2.07587 A25 2.15303 0.00017 0.00013 0.00105 0.00108 2.15411 A26 2.16009 -0.00019 -0.00104 -0.00131 -0.00245 2.15765 A27 1.97006 0.00001 0.00094 0.00019 0.00103 1.97108 A28 2.15389 -0.00007 -0.00035 -0.00021 -0.00056 2.15333 A29 2.15639 0.00010 0.00007 0.00067 0.00073 2.15711 A30 1.97289 -0.00003 0.00028 -0.00042 -0.00014 1.97274 A31 1.91527 -0.00234 -0.01059 -0.03328 -0.04371 1.87157 A32 1.70035 -0.00100 0.00305 -0.00786 -0.00504 1.69531 A33 1.85620 0.00304 0.00276 0.03030 0.03305 1.88925 A34 2.01546 0.00045 0.00160 0.00849 0.00989 2.02535 D1 -0.86312 -0.00127 0.00420 -0.00819 -0.00399 -0.86712 D2 -3.11505 -0.00029 -0.00184 -0.00786 -0.00971 -3.12476 D3 1.03534 0.00074 0.00200 0.00675 0.00882 1.04416 D4 2.29813 -0.00086 0.00024 -0.00468 -0.00452 2.29362 D5 0.04621 0.00012 -0.00580 -0.00435 -0.01023 0.03597 D6 -2.08659 0.00115 -0.00196 0.01026 0.00830 -2.07830 D7 -0.02546 0.00025 -0.00667 -0.00135 -0.00817 -0.03362 D8 -3.10984 0.00045 -0.01277 -0.00829 -0.02138 -3.13122 D9 3.09436 -0.00014 -0.00244 -0.00486 -0.00728 3.08707 D10 0.00997 0.00006 -0.00854 -0.01180 -0.02050 -0.01053 D11 0.81843 0.00052 0.00006 -0.00025 -0.00017 0.81825 D12 -2.35110 0.00058 0.00078 0.01840 0.01913 -2.33197 D13 3.04932 0.00082 0.00697 0.00779 0.01476 3.06408 D14 -0.12021 0.00088 0.00769 0.02644 0.03406 -0.08615 D15 -1.12874 -0.00037 0.00443 -0.00551 -0.00107 -1.12981 D16 1.98492 -0.00031 0.00516 0.01313 0.01823 2.00315 D17 1.01113 0.00186 0.00331 0.00567 0.00910 1.02023 D18 -0.91551 -0.00040 0.00171 -0.01511 -0.01319 -0.92870 D19 3.03545 0.00192 -0.00211 0.00657 0.00452 3.03997 D20 1.10881 -0.00034 -0.00371 -0.01422 -0.01777 1.09104 D21 -1.11847 0.00103 0.00106 0.00198 0.00292 -1.11554 D22 -3.04511 -0.00123 -0.00055 -0.01880 -0.01937 -3.06448 D23 0.04754 -0.00007 -0.00333 0.00861 0.00522 0.05276 D24 -3.11967 0.00000 0.00288 0.02003 0.02277 -3.09690 D25 -3.06556 -0.00010 -0.00415 -0.01027 -0.01445 -3.08001 D26 0.05041 -0.00002 0.00207 0.00115 0.00311 0.05352 D27 -3.12780 -0.00007 0.00088 -0.01414 -0.01327 -3.14106 D28 0.01850 0.00030 0.00549 0.00671 0.01218 0.03068 D29 -0.01747 -0.00004 0.00175 0.00653 0.00829 -0.00918 D30 3.12883 0.00033 0.00635 0.02738 0.03374 -3.12062 D31 -0.89780 -0.00028 0.00018 -0.01488 -0.01469 -0.91249 D32 -3.13858 -0.00051 -0.00254 -0.01949 -0.02206 3.12254 D33 1.13809 -0.00066 -0.00032 -0.00825 -0.00860 1.12949 D34 2.26849 -0.00035 -0.00564 -0.02587 -0.03158 2.23690 D35 0.02770 -0.00058 -0.00836 -0.03048 -0.03896 -0.01126 D36 -1.97881 -0.00074 -0.00614 -0.01925 -0.02550 -2.00431 D37 -3.13168 0.00015 -0.00428 0.00111 -0.00316 -3.13483 D38 0.01733 -0.00007 -0.00315 -0.00633 -0.00946 0.00786 D39 -0.01812 0.00022 0.00249 0.01357 0.01604 -0.00208 D40 3.13088 0.00001 0.00362 0.00613 0.00973 3.14061 D41 0.91017 0.00054 0.00563 0.01117 0.01671 0.92688 D42 -2.28431 0.00035 0.01184 0.01740 0.02905 -2.25526 D43 -3.13619 0.00071 0.00785 0.01705 0.02482 -3.11138 D44 -0.04749 0.00052 0.01406 0.02329 0.03716 -0.01034 D45 -1.12481 0.00051 0.00950 0.01290 0.02235 -1.10246 D46 1.96389 0.00032 0.01571 0.01913 0.03469 1.99858 D47 -1.00170 -0.00044 -0.00159 -0.01978 -0.02145 -1.02316 D48 1.05529 -0.00125 -0.00560 -0.02569 -0.03152 1.02376 D49 -3.11031 -0.00094 -0.00172 -0.02086 -0.02288 -3.13319 D50 -0.07442 0.00098 0.00308 0.02768 0.03062 -0.04380 D51 -2.04926 0.00307 0.01258 0.05834 0.07107 -1.97819 Item Value Threshold Converged? Maximum Force 0.008003 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.100882 0.001800 NO RMS Displacement 0.024523 0.001200 NO Predicted change in Energy=-8.303708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639006 -0.949388 0.334354 2 6 0 1.208900 -1.387521 0.303154 3 6 0 0.307455 -0.311500 0.853616 4 6 0 0.616520 1.030266 0.292149 5 6 0 1.724752 0.977186 -0.761577 6 6 0 2.911036 0.257114 -0.181328 7 1 0 -1.313150 0.201871 2.139070 8 1 0 3.365631 -1.637407 0.752607 9 1 0 1.054849 -2.382389 0.759020 10 6 0 -0.661144 -0.561534 1.738462 11 6 0 0.011944 2.167158 0.636151 12 1 0 1.964698 1.962214 -1.213360 13 1 0 3.883726 0.717856 -0.245744 14 1 0 0.258038 3.126702 0.202418 15 1 0 -0.857930 -1.540570 2.148713 16 1 0 -0.773679 2.226759 1.377322 17 16 0 0.737278 -1.401016 -1.508390 18 8 0 1.646644 -2.313819 -2.183679 19 8 0 1.224188 0.207238 -1.867658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496041 0.000000 3 C 2.472380 1.507791 0.000000 4 C 2.830417 2.489323 1.486977 0.000000 5 C 2.397626 2.644162 2.505652 1.530143 0.000000 6 C 1.339990 2.415950 2.858858 2.467134 1.504149 7 H 4.494656 3.501069 2.131267 2.796601 4.271266 8 H 1.084569 2.217192 3.334768 3.858252 3.438216 9 H 2.177932 1.105128 2.203663 3.472220 3.748030 10 C 3.607345 2.497885 1.335535 2.501614 3.782903 11 C 4.087223 3.765546 2.505666 1.332807 2.510655 12 H 3.365640 3.753900 3.491220 2.225459 1.109938 13 H 2.159987 3.447984 3.880449 3.325893 2.234839 14 H 4.722386 4.614380 3.499677 2.128758 2.775060 15 H 3.983711 2.775121 2.132138 3.497145 4.634558 16 H 4.777249 4.259985 2.808180 2.131161 3.518306 17 S 2.686306 1.871977 2.636449 3.027814 2.681171 18 O 3.030997 2.689607 3.876580 4.286465 3.585971 19 O 2.861529 2.693681 2.918017 2.389854 1.437636 6 7 8 9 10 6 C 0.000000 7 H 4.819859 0.000000 8 H 2.160578 5.214999 0.000000 9 H 3.361051 3.767009 2.427912 0.000000 10 C 4.137179 1.080919 4.283028 2.686904 0.000000 11 C 3.566690 2.806598 5.073016 4.669168 3.018924 12 H 2.206357 5.008181 4.334156 4.857333 4.688027 13 H 1.078220 5.741175 2.610055 4.315509 5.121499 14 H 3.926856 3.843682 5.714594 5.594176 4.099685 15 H 4.781826 1.800949 4.449378 2.509707 1.079602 16 H 4.459374 2.229677 5.697011 4.997005 2.813835 17 S 3.039032 4.480788 3.475087 2.491002 3.633505 18 O 3.495396 5.811646 3.469038 3.002399 4.876431 19 O 2.385719 4.742571 3.854125 3.692463 4.141207 11 12 13 14 15 11 C 0.000000 12 H 2.697395 0.000000 13 H 4.227163 2.483420 0.000000 14 H 1.081393 2.504626 4.375958 0.000000 15 H 4.097777 5.616071 5.772106 5.178502 0.000000 16 H 1.081707 3.778931 5.157766 1.804089 3.846415 17 S 4.225759 3.592342 3.998004 4.863823 3.992313 18 O 5.541015 4.396264 4.236884 6.100899 5.063637 19 O 3.402923 2.014051 3.156656 3.707012 4.849875 16 17 18 19 16 H 0.000000 17 S 4.875559 0.000000 18 O 6.257439 1.454707 0.000000 19 O 4.312752 1.718325 2.575669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545528 -0.096392 1.727979 2 6 0 -0.334289 0.976350 0.706833 3 6 0 1.074457 0.935106 0.170955 4 6 0 1.502741 -0.441086 -0.194789 5 6 0 0.382822 -1.466635 -0.006728 6 6 0 -0.165204 -1.335447 1.387875 7 1 0 2.841213 2.009836 -0.344633 8 1 0 -1.006963 0.188658 2.667188 9 1 0 -0.654067 1.973625 1.059670 10 6 0 1.830700 2.027924 0.038672 11 6 0 2.710673 -0.777412 -0.646628 12 1 0 0.667013 -2.501457 -0.290174 13 1 0 -0.254404 -2.219482 1.998682 14 1 0 2.987052 -1.789330 -0.909400 15 1 0 1.507998 3.016813 0.327643 16 1 0 3.515627 -0.068713 -0.787645 17 16 0 -1.333159 0.441510 -0.783303 18 8 0 -2.715192 0.306437 -0.349814 19 8 0 -0.661203 -1.132507 -0.936873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6398192 0.9874276 0.8715058 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 351.2757765069 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003473 -0.002087 -0.003435 Ang= 0.61 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) = -0.334723186146E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9990 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 -0.000280474 -0.004490119 0.003413284 2 6 0.000013775 0.002208516 0.000123311 3 6 0.000501822 0.000898873 -0.000134734 4 6 -0.001352355 -0.001287488 -0.000102043 5 6 -0.000263898 0.004249126 0.000507372 6 6 0.001750199 -0.000259085 0.000141595 7 1 -0.000315054 -0.000163638 -0.000316538 8 1 0.000738747 0.000741833 -0.000346908 9 1 -0.000745687 0.000388404 -0.000220155 10 6 0.001041444 -0.000153778 0.001070909 11 6 0.000326428 0.000363402 0.000223798 12 1 -0.000595969 -0.000204366 -0.000625519 13 1 0.001211158 -0.000226270 0.000057134 14 1 -0.000044869 0.000125967 -0.000038202 15 1 -0.000476817 -0.000234402 -0.000342960 16 1 0.000029311 0.000072935 -0.000013949 17 16 0.003583237 0.004032388 -0.002640315 18 8 0.000175327 -0.002844377 -0.000871977 19 8 -0.005296325 -0.003217920 0.000115894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296325 RMS 0.001642312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003874960 RMS 0.000881783 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -9.23D-04 DEPred=-8.30D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 4.0363D+00 5.3302D-01 Trust test= 1.11D+00 RLast= 1.78D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.01419 0.01520 0.02003 0.02394 Eigenvalues --- 0.02503 0.02508 0.02563 0.02784 0.03092 Eigenvalues --- 0.03741 0.05152 0.06214 0.07253 0.07960 Eigenvalues --- 0.08562 0.09034 0.10202 0.11206 0.13528 Eigenvalues --- 0.14254 0.15394 0.15999 0.16000 0.16004 Eigenvalues --- 0.16007 0.16139 0.17554 0.20381 0.24349 Eigenvalues --- 0.24991 0.25236 0.29117 0.34060 0.34096 Eigenvalues --- 0.34760 0.35441 0.35480 0.35554 0.35611 Eigenvalues --- 0.35683 0.36315 0.40054 0.43711 0.48807 Eigenvalues --- 0.50220 0.51296 0.59055 0.62083 0.91993 Eigenvalues --- 1.04807 RFO step: Lambda=-6.52801969D-04 EMin= 8.57107821D-03 Quartic linear search produced a step of 0.15739. Iteration 1 RMS(Cart)= 0.01577996 RMS(Int)= 0.00018471 Iteration 2 RMS(Cart)= 0.00019947 RMS(Int)= 0.00007439 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82711 0.00004 -0.00146 -0.00445 -0.00587 2.82123 R2 2.53221 0.00213 -0.00089 0.00402 0.00313 2.53534 R3 2.04954 -0.00011 0.00271 0.00558 0.00828 2.05782 R4 2.84931 -0.00009 0.00054 0.00292 0.00340 2.85271 R5 2.08839 -0.00034 0.00009 -0.00001 0.00007 2.08846 R6 3.53752 0.00187 0.00003 -0.00136 -0.00131 3.53621 R7 2.80998 -0.00071 -0.00028 -0.00045 -0.00076 2.80922 R8 2.52380 0.00019 -0.00026 -0.00109 -0.00135 2.52245 R9 2.89155 0.00025 0.00080 0.00293 0.00377 2.89532 R10 2.51864 0.00038 -0.00036 -0.00060 -0.00096 2.51768 R11 2.84243 0.00387 -0.00535 0.02074 0.01535 2.85778 R12 2.09748 -0.00006 -0.00087 -0.00285 -0.00372 2.09376 R13 2.71674 0.00258 0.00163 0.00906 0.01068 2.72742 R14 2.03754 0.00099 -0.00158 -0.00045 -0.00202 2.03552 R15 2.04264 -0.00004 0.00000 -0.00025 -0.00025 2.04239 R16 2.04015 0.00017 0.00017 0.00067 0.00085 2.04100 R17 2.04354 0.00012 0.00003 0.00023 0.00026 2.04380 R18 2.04413 -0.00003 -0.00003 -0.00030 -0.00033 2.04380 R19 2.74900 0.00230 0.00224 0.00661 0.00885 2.75785 R20 3.24716 -0.00280 -0.00314 -0.01607 -0.01919 3.22798 A1 2.03725 -0.00114 0.00006 -0.00340 -0.00339 2.03386 A2 2.05183 0.00168 0.00178 0.01060 0.01239 2.06422 A3 2.19392 -0.00055 -0.00184 -0.00736 -0.00920 2.18472 A4 1.93360 0.00070 -0.00141 -0.00195 -0.00333 1.93027 A5 1.96957 -0.00047 0.00264 0.00503 0.00762 1.97720 A6 1.83706 0.00049 -0.00050 0.00023 -0.00025 1.83680 A7 1.99161 -0.00052 -0.00008 -0.00391 -0.00393 1.98769 A8 1.78014 0.00014 0.00249 0.01092 0.01329 1.79342 A9 1.93647 -0.00019 -0.00335 -0.00983 -0.01308 1.92338 A10 1.96258 0.00059 -0.00072 0.00098 0.00017 1.96275 A11 2.14346 -0.00105 0.00009 -0.00389 -0.00378 2.13968 A12 2.17711 0.00046 0.00068 0.00293 0.00363 2.18074 A13 1.95979 -0.00026 -0.00004 -0.00101 -0.00108 1.95871 A14 2.18703 0.00058 -0.00031 0.00150 0.00115 2.18818 A15 2.13633 -0.00032 0.00040 -0.00041 -0.00005 2.13628 A16 1.89881 -0.00013 -0.00188 -0.00540 -0.00722 1.89159 A17 1.98897 -0.00007 0.00141 0.00498 0.00630 1.99527 A18 1.87154 -0.00030 -0.00084 -0.00819 -0.00897 1.86256 A19 1.99476 0.00068 0.00120 0.01004 0.01126 2.00602 A20 1.89127 -0.00020 0.00204 0.00502 0.00684 1.89811 A21 1.81049 -0.00005 -0.00193 -0.00754 -0.00940 1.80109 A22 2.00356 -0.00026 0.00074 0.00009 0.00070 2.00426 A23 2.20294 -0.00059 0.00009 -0.00066 -0.00056 2.20239 A24 2.07587 0.00085 -0.00074 0.00099 0.00027 2.07614 A25 2.15411 0.00007 0.00017 0.00104 0.00107 2.15518 A26 2.15765 0.00006 -0.00039 -0.00023 -0.00076 2.15689 A27 1.97108 -0.00011 0.00016 0.00001 0.00003 1.97112 A28 2.15333 0.00004 -0.00009 -0.00011 -0.00020 2.15313 A29 2.15711 0.00005 0.00011 0.00051 0.00063 2.15774 A30 1.97274 -0.00009 -0.00002 -0.00040 -0.00042 1.97232 A31 1.87157 0.00064 -0.00688 -0.00356 -0.01046 1.86111 A32 1.69531 0.00022 -0.00079 0.00146 0.00037 1.69568 A33 1.88925 0.00217 0.00520 0.03000 0.03529 1.92454 A34 2.02535 0.00041 0.00156 0.00524 0.00642 2.03177 D1 -0.86712 -0.00057 -0.00063 -0.01448 -0.01512 -0.88223 D2 -3.12476 -0.00006 -0.00153 -0.01166 -0.01325 -3.13801 D3 1.04416 0.00013 0.00139 -0.00263 -0.00138 1.04278 D4 2.29362 -0.00024 -0.00071 -0.00544 -0.00608 2.28753 D5 0.03597 0.00027 -0.00161 -0.00262 -0.00421 0.03176 D6 -2.07830 0.00046 0.00131 0.00641 0.00766 -2.07064 D7 -0.03362 0.00051 -0.00129 0.01250 0.01116 -0.02247 D8 -3.13122 0.00041 -0.00337 0.00134 -0.00203 -3.13325 D9 3.08707 0.00018 -0.00115 0.00285 0.00169 3.08877 D10 -0.01053 0.00007 -0.00323 -0.00830 -0.01149 -0.02202 D11 0.81825 0.00117 -0.00003 0.00857 0.00858 0.82683 D12 -2.33197 0.00085 0.00301 0.01066 0.01365 -2.31832 D13 3.06408 0.00070 0.00232 0.01051 0.01289 3.07697 D14 -0.08615 0.00038 0.00536 0.01260 0.01796 -0.06819 D15 -1.12981 0.00029 -0.00017 0.00367 0.00359 -1.12622 D16 2.00315 -0.00003 0.00287 0.00576 0.00866 2.01181 D17 1.02023 0.00050 0.00143 0.00482 0.00623 1.02646 D18 -0.92870 -0.00209 -0.00208 -0.02717 -0.02921 -0.95791 D19 3.03997 0.00151 0.00071 0.00718 0.00789 3.04786 D20 1.09104 -0.00108 -0.00280 -0.02481 -0.02754 1.06349 D21 -1.11554 0.00088 0.00046 0.00415 0.00453 -1.11101 D22 -3.06448 -0.00171 -0.00305 -0.02784 -0.03091 -3.09538 D23 0.05276 0.00024 0.00082 0.00438 0.00517 0.05792 D24 -3.09690 0.00006 0.00358 0.01593 0.01946 -3.07745 D25 -3.08001 0.00058 -0.00227 0.00228 0.00000 -3.08001 D26 0.05352 0.00040 0.00049 0.01383 0.01429 0.06781 D27 -3.14106 0.00058 -0.00209 0.01821 0.01614 -3.12492 D28 0.03068 -0.00033 0.00192 -0.01785 -0.01592 0.01477 D29 -0.00918 0.00022 0.00131 0.02055 0.02183 0.01265 D30 -3.12062 -0.00069 0.00531 -0.01552 -0.01023 -3.13084 D31 -0.91249 0.00003 -0.00231 -0.00251 -0.00485 -0.91733 D32 3.12254 -0.00072 -0.00347 -0.01548 -0.01901 3.10353 D33 1.12949 -0.00044 -0.00135 -0.00384 -0.00531 1.12418 D34 2.23690 0.00020 -0.00497 -0.01369 -0.01865 2.21825 D35 -0.01126 -0.00055 -0.00613 -0.02665 -0.03282 -0.04408 D36 -2.00431 -0.00027 -0.00401 -0.01501 -0.01912 -2.02342 D37 -3.13483 0.00013 -0.00050 -0.00427 -0.00475 -3.13959 D38 0.00786 0.00012 -0.00149 -0.00666 -0.00814 -0.00028 D39 -0.00208 -0.00007 0.00252 0.00839 0.01091 0.00883 D40 3.14061 -0.00008 0.00153 0.00600 0.00752 -3.13505 D41 0.92688 -0.00031 0.00263 -0.00450 -0.00183 0.92505 D42 -2.25526 -0.00025 0.00457 0.00574 0.01031 -2.24495 D43 -3.11138 0.00002 0.00391 0.00565 0.00958 -3.10180 D44 -0.01034 0.00008 0.00585 0.01589 0.02172 0.01138 D45 -1.10246 0.00022 0.00352 0.00538 0.00899 -1.09347 D46 1.99858 0.00028 0.00546 0.01562 0.02113 2.01971 D47 -1.02316 -0.00070 -0.00338 -0.02738 -0.03079 -1.05394 D48 1.02376 -0.00112 -0.00496 -0.03548 -0.04052 0.98325 D49 -3.13319 -0.00045 -0.00360 -0.02542 -0.02916 3.12083 D50 -0.04380 0.00107 0.00482 0.03563 0.04043 -0.00337 D51 -1.97819 -0.00027 0.01119 0.03113 0.04229 -1.93590 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.054118 0.001800 NO RMS Displacement 0.015748 0.001200 NO Predicted change in Energy=-3.517249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.633150 -0.947108 0.340424 2 6 0 1.206237 -1.383983 0.296737 3 6 0 0.304066 -0.307365 0.849766 4 6 0 0.612464 1.034831 0.290022 5 6 0 1.716496 0.980587 -0.770926 6 6 0 2.907468 0.257272 -0.183244 7 1 0 -1.321963 0.194415 2.132686 8 1 0 3.368744 -1.629454 0.763654 9 1 0 1.040529 -2.380520 0.744897 10 6 0 -0.658509 -0.562351 1.738689 11 6 0 0.023598 2.174456 0.649903 12 1 0 1.947836 1.957764 -1.239114 13 1 0 3.878583 0.719826 -0.240104 14 1 0 0.272699 3.134635 0.218956 15 1 0 -0.857345 -1.545852 2.138309 16 1 0 -0.753015 2.236515 1.400060 17 16 0 0.754768 -1.408876 -1.519098 18 8 0 1.675282 -2.338573 -2.165730 19 8 0 1.197674 0.202999 -1.870589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492933 0.000000 3 C 2.468468 1.509590 0.000000 4 C 2.830864 2.490636 1.486577 0.000000 5 C 2.406524 2.644136 2.506077 1.532136 0.000000 6 C 1.341645 2.412113 2.857207 2.468932 1.512273 7 H 4.489788 3.500549 2.131111 2.800663 4.275659 8 H 1.088953 2.225917 3.338801 3.862618 3.449227 9 H 2.180530 1.105167 2.202578 3.471998 3.748559 10 C 3.596971 2.496314 1.334822 2.502997 3.784108 11 C 4.080405 3.766411 2.505603 1.332300 2.511968 12 H 3.376815 3.751810 3.492307 2.230086 1.107968 13 H 2.160274 3.443202 3.875579 3.323822 2.241514 14 H 4.716684 4.614699 3.499467 2.128302 2.775670 15 H 3.971704 2.770552 2.131447 3.498060 4.633702 16 H 4.767011 4.261924 2.809193 2.130906 3.519804 17 S 2.683165 1.871283 2.651033 3.043825 2.682204 18 O 3.022332 2.682347 3.885776 4.305828 3.600555 19 O 2.876094 2.686240 2.908495 2.388024 1.443288 6 7 8 9 10 6 C 0.000000 7 H 4.822403 0.000000 8 H 2.160816 5.215696 0.000000 9 H 3.362270 3.760003 2.446434 0.000000 10 C 4.133013 1.080787 4.278805 2.679570 0.000000 11 C 3.561802 2.815980 5.066821 4.668082 3.023382 12 H 2.219781 5.016973 4.347205 4.855947 4.691622 13 H 1.077150 5.740371 2.605107 4.317050 5.113198 14 H 3.922116 3.853595 5.707778 5.593131 4.104197 15 H 4.776472 1.801231 4.444828 2.498038 1.080050 16 H 4.452347 2.242903 5.686794 4.996304 2.820859 17 S 3.032273 4.496541 3.477425 2.480207 3.650634 18 O 3.490980 5.820299 3.457159 2.979332 4.883240 19 O 2.402807 4.730206 3.874360 3.679679 4.130140 11 12 13 14 15 11 C 0.000000 12 H 2.705185 0.000000 13 H 4.215325 2.501659 0.000000 14 H 1.081531 2.513379 4.363993 0.000000 15 H 4.102695 5.617059 5.763606 5.183423 0.000000 16 H 1.081534 3.786494 5.142196 1.803806 3.855152 17 S 4.251993 3.582746 3.990667 4.888427 3.999287 18 O 5.569854 4.403569 4.232773 6.132697 5.056417 19 O 3.408516 2.010151 3.180073 3.717024 4.832478 16 17 18 19 16 H 0.000000 17 S 4.907521 0.000000 18 O 6.288315 1.459389 0.000000 19 O 4.317119 1.708172 2.602845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537673 -0.080634 1.724986 2 6 0 -0.339178 0.976382 0.689533 3 6 0 1.073093 0.940067 0.157524 4 6 0 1.511835 -0.435794 -0.195215 5 6 0 0.393801 -1.466508 -0.007951 6 6 0 -0.156756 -1.323566 1.393271 7 1 0 2.826928 2.030886 -0.367653 8 1 0 -0.998801 0.203035 2.669820 9 1 0 -0.667296 1.978676 1.019898 10 6 0 1.820139 2.038334 0.025312 11 6 0 2.728815 -0.771993 -0.620602 12 1 0 0.672004 -2.499168 -0.297452 13 1 0 -0.235230 -2.199933 2.014621 14 1 0 3.012778 -1.785260 -0.870328 15 1 0 1.481989 3.027212 0.297859 16 1 0 3.533921 -0.062289 -0.754163 17 16 0 -1.349919 0.418369 -0.783126 18 8 0 -2.729160 0.297780 -0.321640 19 8 0 -0.644846 -1.128380 -0.951329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6474812 0.9821173 0.8675052 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 351.0788121744 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003366 -0.000631 -0.003010 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338519731885E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9990 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 0.002847268 -0.002791354 0.001933801 2 6 -0.001314356 0.001693159 0.001476173 3 6 0.001606146 0.000153964 -0.001278892 4 6 0.000729938 -0.001477193 -0.000428419 5 6 0.000758213 -0.000639656 0.001631279 6 6 -0.003162116 0.001300702 -0.001470859 7 1 0.000222793 0.000039553 0.000327398 8 1 -0.001423136 0.001646334 -0.000856453 9 1 -0.000159066 0.000247625 0.000401536 10 6 -0.001075703 -0.000579394 -0.000100586 11 6 -0.000111746 0.000827333 -0.000107726 12 1 0.000243510 0.000124042 0.000173510 13 1 0.001223904 0.000044756 -0.000308775 14 1 -0.000028718 0.000100317 0.000030166 15 1 -0.000038121 0.000070423 0.000171676 16 1 -0.000024611 0.000032368 0.000052209 17 16 0.003352025 -0.000130917 -0.003925345 18 8 -0.001742928 0.001086117 0.000764319 19 8 -0.001903296 -0.001748179 0.001514988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925345 RMS 0.001333275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325809 RMS 0.000591510 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.80D-04 DEPred=-3.52D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.0363D+00 4.2477D-01 Trust test= 1.08D+00 RLast= 1.42D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00869 0.01292 0.01444 0.02001 0.02434 Eigenvalues --- 0.02502 0.02511 0.02562 0.02723 0.02969 Eigenvalues --- 0.03715 0.05180 0.06349 0.07145 0.08052 Eigenvalues --- 0.08562 0.09143 0.10186 0.11333 0.12984 Eigenvalues --- 0.13604 0.15177 0.15996 0.16000 0.16001 Eigenvalues --- 0.16010 0.16143 0.17425 0.20445 0.24910 Eigenvalues --- 0.25024 0.27643 0.28635 0.33873 0.34080 Eigenvalues --- 0.35133 0.35316 0.35458 0.35553 0.35605 Eigenvalues --- 0.35672 0.37016 0.40915 0.43781 0.49425 Eigenvalues --- 0.50127 0.51289 0.59132 0.61946 0.92252 Eigenvalues --- 1.07358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.21666510D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12047 -0.12047 Iteration 1 RMS(Cart)= 0.01060320 RMS(Int)= 0.00007655 Iteration 2 RMS(Cart)= 0.00007680 RMS(Int)= 0.00003692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82123 0.00058 -0.00071 0.00189 0.00119 2.82243 R2 2.53534 0.00060 0.00038 0.00155 0.00193 2.53727 R3 2.05782 -0.00233 0.00100 -0.00525 -0.00425 2.05357 R4 2.85271 -0.00108 0.00041 -0.00203 -0.00164 2.85107 R5 2.08846 -0.00004 0.00001 0.00006 0.00007 2.08853 R6 3.53621 0.00183 -0.00016 0.00396 0.00381 3.54003 R7 2.80922 -0.00063 -0.00009 -0.00214 -0.00225 2.80697 R8 2.52245 0.00100 -0.00016 0.00169 0.00153 2.52398 R9 2.89532 -0.00112 0.00045 -0.00176 -0.00130 2.89402 R10 2.51768 0.00089 -0.00012 0.00157 0.00146 2.51914 R11 2.85778 -0.00185 0.00185 -0.00999 -0.00815 2.84963 R12 2.09376 0.00009 -0.00045 0.00044 -0.00001 2.09375 R13 2.72742 0.00009 0.00129 0.00259 0.00388 2.73129 R14 2.03552 0.00114 -0.00024 0.00282 0.00258 2.03809 R15 2.04239 0.00001 -0.00003 -0.00001 -0.00004 2.04235 R16 2.04100 0.00001 0.00010 0.00014 0.00024 2.04124 R17 2.04380 0.00007 0.00003 0.00025 0.00028 2.04408 R18 2.04380 0.00006 -0.00004 0.00011 0.00007 2.04388 R19 2.75785 -0.00213 0.00107 -0.00063 0.00043 2.75828 R20 3.22798 -0.00206 -0.00231 -0.00907 -0.01137 3.21661 A1 2.03386 -0.00098 -0.00041 -0.00558 -0.00604 2.02782 A2 2.06422 0.00071 0.00149 0.00636 0.00787 2.07209 A3 2.18472 0.00027 -0.00111 -0.00090 -0.00199 2.18273 A4 1.93027 0.00026 -0.00040 0.00192 0.00152 1.93179 A5 1.97720 -0.00009 0.00092 -0.00027 0.00065 1.97784 A6 1.83680 -0.00024 -0.00003 -0.00308 -0.00311 1.83369 A7 1.98769 -0.00025 -0.00047 -0.00291 -0.00336 1.98432 A8 1.79342 0.00019 0.00160 0.00461 0.00616 1.79958 A9 1.92338 0.00015 -0.00158 0.00012 -0.00141 1.92197 A10 1.96275 0.00007 0.00002 -0.00030 -0.00034 1.96241 A11 2.13968 -0.00022 -0.00045 -0.00116 -0.00159 2.13809 A12 2.18074 0.00015 0.00044 0.00148 0.00194 2.18268 A13 1.95871 -0.00005 -0.00013 -0.00147 -0.00163 1.95708 A14 2.18818 0.00048 0.00014 0.00267 0.00282 2.19100 A15 2.13628 -0.00042 -0.00001 -0.00120 -0.00119 2.13509 A16 1.89159 0.00050 -0.00087 0.00159 0.00073 1.89232 A17 1.99527 -0.00011 0.00076 0.00028 0.00102 1.99629 A18 1.86256 -0.00020 -0.00108 -0.00316 -0.00423 1.85833 A19 2.00602 -0.00029 0.00136 -0.00008 0.00129 2.00731 A20 1.89811 -0.00012 0.00082 0.00102 0.00176 1.89987 A21 1.80109 0.00019 -0.00113 0.00000 -0.00109 1.80000 A22 2.00426 0.00039 0.00008 0.00359 0.00361 2.00787 A23 2.20239 -0.00052 -0.00007 -0.00473 -0.00476 2.19762 A24 2.07614 0.00013 0.00003 0.00113 0.00119 2.07733 A25 2.15518 -0.00003 0.00013 -0.00007 0.00002 2.15520 A26 2.15689 0.00017 -0.00009 0.00096 0.00083 2.15772 A27 1.97112 -0.00014 0.00000 -0.00087 -0.00091 1.97021 A28 2.15313 0.00009 -0.00002 0.00061 0.00059 2.15372 A29 2.15774 -0.00002 0.00008 -0.00005 0.00003 2.15777 A30 1.97232 -0.00007 -0.00005 -0.00057 -0.00062 1.97170 A31 1.86111 0.00085 -0.00126 0.00021 -0.00104 1.86007 A32 1.69568 -0.00075 0.00005 -0.00336 -0.00347 1.69222 A33 1.92454 0.00076 0.00425 0.01335 0.01763 1.94217 A34 2.03177 0.00093 0.00077 0.00415 0.00473 2.03649 D1 -0.88223 -0.00009 -0.00182 -0.00726 -0.00906 -0.89129 D2 -3.13801 0.00010 -0.00160 -0.00470 -0.00629 3.13888 D3 1.04278 0.00013 -0.00017 -0.00266 -0.00288 1.03991 D4 2.28753 -0.00003 -0.00073 -0.00305 -0.00375 2.28379 D5 0.03176 0.00016 -0.00051 -0.00049 -0.00098 0.03078 D6 -2.07064 0.00019 0.00092 0.00155 0.00244 -2.06820 D7 -0.02247 0.00036 0.00134 0.01286 0.01418 -0.00829 D8 -3.13325 0.00021 -0.00024 0.01276 0.01250 -3.12076 D9 3.08877 0.00030 0.00020 0.00845 0.00866 3.09742 D10 -0.02202 0.00015 -0.00138 0.00835 0.00698 -0.01504 D11 0.82683 -0.00004 0.00103 -0.00695 -0.00589 0.82095 D12 -2.31832 -0.00004 0.00164 -0.00164 -0.00001 -2.31833 D13 3.07697 -0.00014 0.00155 -0.00809 -0.00650 3.07047 D14 -0.06819 -0.00014 0.00216 -0.00278 -0.00061 -0.06880 D15 -1.12622 0.00003 0.00043 -0.00649 -0.00601 -1.13223 D16 2.01181 0.00003 0.00104 -0.00119 -0.00013 2.01168 D17 1.02646 -0.00002 0.00075 -0.00319 -0.00243 1.02403 D18 -0.95791 -0.00077 -0.00352 -0.01636 -0.01982 -0.97773 D19 3.04786 0.00026 0.00095 -0.00035 0.00059 3.04846 D20 1.06349 -0.00049 -0.00332 -0.01351 -0.01680 1.04669 D21 -1.11101 0.00015 0.00055 -0.00106 -0.00053 -1.11155 D22 -3.09538 -0.00060 -0.00372 -0.01423 -0.01792 -3.11331 D23 0.05792 0.00010 0.00062 0.01260 0.01320 0.07112 D24 -3.07745 0.00000 0.00234 0.01168 0.01399 -3.06346 D25 -3.08001 0.00011 0.00000 0.00716 0.00715 -3.07286 D26 0.06781 0.00000 0.00172 0.00624 0.00794 0.07575 D27 -3.12492 -0.00034 0.00194 -0.01563 -0.01367 -3.13860 D28 0.01477 0.00010 -0.00192 0.00341 0.00151 0.01627 D29 0.01265 -0.00034 0.00263 -0.00966 -0.00704 0.00561 D30 -3.13084 0.00010 -0.00123 0.00939 0.00814 -3.12270 D31 -0.91733 -0.00018 -0.00058 -0.00781 -0.00840 -0.92573 D32 3.10353 -0.00012 -0.00229 -0.00929 -0.01162 3.09191 D33 1.12418 -0.00018 -0.00064 -0.00748 -0.00820 1.11598 D34 2.21825 -0.00008 -0.00225 -0.00690 -0.00914 2.20911 D35 -0.04408 -0.00002 -0.00395 -0.00839 -0.01236 -0.05643 D36 -2.02342 -0.00007 -0.00230 -0.00657 -0.00894 -2.03236 D37 -3.13959 0.00005 -0.00057 -0.00018 -0.00074 -3.14033 D38 -0.00028 0.00008 -0.00098 0.00158 0.00061 0.00033 D39 0.00883 -0.00007 0.00131 -0.00119 0.00012 0.00895 D40 -3.13505 -0.00004 0.00091 0.00057 0.00147 -3.13358 D41 0.92505 -0.00028 -0.00022 -0.00664 -0.00687 0.91818 D42 -2.24495 -0.00016 0.00124 -0.00666 -0.00543 -2.25039 D43 -3.10180 -0.00023 0.00115 -0.00493 -0.00379 -3.10558 D44 0.01138 -0.00011 0.00262 -0.00496 -0.00235 0.00903 D45 -1.09347 -0.00025 0.00108 -0.00429 -0.00320 -1.09667 D46 2.01971 -0.00012 0.00255 -0.00432 -0.00176 2.01795 D47 -1.05394 -0.00051 -0.00371 -0.01821 -0.02196 -1.07590 D48 0.98325 -0.00009 -0.00488 -0.01752 -0.02246 0.96079 D49 3.12083 -0.00039 -0.00351 -0.01711 -0.02069 3.10014 D50 -0.00337 0.00068 0.00487 0.02327 0.02812 0.02475 D51 -1.93590 -0.00013 0.00509 0.02087 0.02597 -1.90993 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.040488 0.001800 NO RMS Displacement 0.010604 0.001200 NO Predicted change in Energy=-1.064829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.631652 -0.943515 0.344651 2 6 0 1.204582 -1.381528 0.296206 3 6 0 0.298485 -0.307172 0.844830 4 6 0 0.611744 1.035466 0.292051 5 6 0 1.711329 0.978975 -0.772399 6 6 0 2.901147 0.257974 -0.190649 7 1 0 -1.326734 0.190407 2.131612 8 1 0 3.370299 -1.616572 0.771633 9 1 0 1.036810 -2.376726 0.746663 10 6 0 -0.667237 -0.566015 1.730435 11 6 0 0.032632 2.178768 0.658885 12 1 0 1.940101 1.954235 -1.245810 13 1 0 3.874732 0.717342 -0.256240 14 1 0 0.287393 3.139206 0.231470 15 1 0 -0.864239 -1.549962 2.130207 16 1 0 -0.740185 2.243882 1.412751 17 16 0 0.767661 -1.416598 -1.525091 18 8 0 1.696708 -2.347414 -2.158290 19 8 0 1.181881 0.198467 -1.867615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493563 0.000000 3 C 2.469571 1.508722 0.000000 4 C 2.828279 2.488641 1.485386 0.000000 5 C 2.406400 2.640205 2.503145 1.531448 0.000000 6 C 1.342665 2.409010 2.857526 2.465534 1.507959 7 H 4.488634 3.499608 2.131837 2.802821 4.276090 8 H 1.086701 2.229710 3.340050 3.856544 3.445734 9 H 2.181566 1.105205 2.199504 3.468488 3.744764 10 C 3.597996 2.495151 1.335632 2.503893 3.782691 11 C 4.074592 3.765728 2.507020 1.333071 2.511195 12 H 3.377094 3.747815 3.489935 2.230176 1.107965 13 H 2.159806 3.440952 3.879630 3.323991 2.239460 14 H 4.709243 4.613292 3.500551 2.129459 2.775238 15 H 3.972058 2.769828 2.132755 3.498826 4.631867 16 H 4.761263 4.262909 2.812338 2.131655 3.519204 17 S 2.682202 1.873301 2.658473 3.055967 2.682504 18 O 3.018239 2.683222 3.890546 4.315692 3.603577 19 O 2.880985 2.679370 2.897140 2.385326 1.445339 6 7 8 9 10 6 C 0.000000 7 H 4.824152 0.000000 8 H 2.158707 5.213141 0.000000 9 H 3.360945 3.754278 2.454308 0.000000 10 C 4.135563 1.080765 4.280732 2.673997 0.000000 11 C 3.555212 2.823186 5.055427 4.665684 3.028509 12 H 2.216816 5.018992 4.343525 4.852124 4.691259 13 H 1.078513 5.747586 2.599640 4.316581 5.120875 14 H 3.912977 3.861523 5.693286 5.590399 4.109364 15 H 4.778403 1.800774 4.447637 2.492332 1.080175 16 H 4.446799 2.253344 5.675405 4.995138 2.828739 17 S 3.022696 4.510037 3.476875 2.480959 3.657988 18 O 3.479990 5.829665 3.452462 2.979107 4.887106 19 O 2.402421 4.720914 3.879326 3.672481 4.116993 11 12 13 14 15 11 C 0.000000 12 H 2.704944 0.000000 13 H 4.211289 2.500390 0.000000 14 H 1.081679 2.513555 4.355719 0.000000 15 H 4.107626 5.616156 5.770064 5.188425 0.000000 16 H 1.081573 3.786262 5.139389 1.803593 3.863079 17 S 4.270442 3.579823 3.977131 4.906273 4.005258 18 O 5.584975 4.404094 4.213586 6.148180 5.058220 19 O 3.409628 2.011034 3.180755 3.722125 4.819356 16 17 18 19 16 H 0.000000 17 S 4.929871 0.000000 18 O 6.306408 1.459619 0.000000 19 O 4.317275 1.702156 2.613627 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533051 -0.082443 1.723648 2 6 0 -0.337791 0.974096 0.686184 3 6 0 1.072699 0.941860 0.151657 4 6 0 1.517147 -0.432968 -0.192854 5 6 0 0.398152 -1.463021 -0.013484 6 6 0 -0.157214 -1.325248 1.381696 7 1 0 2.825270 2.039832 -0.365722 8 1 0 -0.988926 0.193536 2.670714 9 1 0 -0.664937 1.976936 1.015980 10 6 0 1.814799 2.044242 0.017662 11 6 0 2.738822 -0.771881 -0.604833 12 1 0 0.674789 -2.494742 -0.307779 13 1 0 -0.244255 -2.205009 1.999462 14 1 0 3.025143 -1.786241 -0.847986 15 1 0 1.473751 3.031892 0.291548 16 1 0 3.546179 -0.063462 -0.731784 17 16 0 -1.360457 0.412240 -0.779329 18 8 0 -2.735781 0.291662 -0.305586 19 8 0 -0.634354 -1.116212 -0.963568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6543977 0.9800352 0.8652249 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 351.0878716664 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000476 -0.000219 -0.001135 Ang= -0.14 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) = -0.339906942882E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9990 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 0.001615405 -0.001187062 0.000441929 2 6 -0.000612309 0.000418977 0.001774062 3 6 0.000829272 -0.000281693 -0.000210719 4 6 -0.000105381 0.000086623 -0.000301489 5 6 -0.000546092 0.000115187 0.000189628 6 6 -0.000599584 0.000178702 -0.000126523 7 1 -0.000036247 -0.000009605 -0.000101176 8 1 -0.001172649 0.000697436 -0.000479917 9 1 0.000008129 0.000107375 0.000307835 10 6 0.000092700 -0.000030764 0.000095081 11 6 0.000182481 0.000020887 -0.000145268 12 1 0.000168098 0.000207447 0.000151673 13 1 0.000747325 0.000035036 -0.000152970 14 1 -0.000019212 -0.000075021 0.000023842 15 1 -0.000172802 0.000085794 -0.000216100 16 1 -0.000005412 -0.000053162 -0.000020232 17 16 0.002191676 -0.001224561 -0.003081015 18 8 -0.001655475 0.001879094 0.001017324 19 8 -0.000909922 -0.000970691 0.000834034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081015 RMS 0.000818749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693356 RMS 0.000394646 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.39D-04 DEPred=-1.06D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 4.0363D+00 2.5071D-01 Trust test= 1.30D+00 RLast= 8.36D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00873 0.00986 0.01560 0.01893 0.02421 Eigenvalues --- 0.02467 0.02513 0.02515 0.02810 0.02981 Eigenvalues --- 0.03735 0.05244 0.06436 0.07172 0.08323 Eigenvalues --- 0.08611 0.09312 0.10270 0.11345 0.12685 Eigenvalues --- 0.13463 0.15084 0.16000 0.16001 0.16008 Eigenvalues --- 0.16014 0.16408 0.17507 0.20279 0.24955 Eigenvalues --- 0.25076 0.27887 0.28415 0.32997 0.34097 Eigenvalues --- 0.34775 0.35159 0.35455 0.35548 0.35603 Eigenvalues --- 0.35658 0.35987 0.40039 0.44123 0.50075 Eigenvalues --- 0.50102 0.51347 0.59091 0.61394 0.92509 Eigenvalues --- 1.08225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.89119074D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41341 -0.36729 -0.04612 Iteration 1 RMS(Cart)= 0.01049608 RMS(Int)= 0.00006527 Iteration 2 RMS(Cart)= 0.00006645 RMS(Int)= 0.00003668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82243 0.00022 0.00022 0.00118 0.00141 2.82383 R2 2.53727 0.00033 0.00094 0.00029 0.00124 2.53851 R3 2.05357 -0.00142 -0.00138 -0.00392 -0.00529 2.04828 R4 2.85107 -0.00057 -0.00052 -0.00167 -0.00222 2.84886 R5 2.08853 0.00003 0.00003 -0.00001 0.00003 2.08856 R6 3.54003 0.00145 0.00152 0.00329 0.00481 3.54483 R7 2.80697 -0.00005 -0.00097 -0.00048 -0.00147 2.80550 R8 2.52398 -0.00007 0.00057 -0.00058 -0.00001 2.52397 R9 2.89402 -0.00055 -0.00036 -0.00137 -0.00174 2.89228 R10 2.51914 -0.00020 0.00056 -0.00091 -0.00036 2.51878 R11 2.84963 0.00025 -0.00266 0.00064 -0.00203 2.84760 R12 2.09375 0.00015 -0.00017 0.00084 0.00066 2.09441 R13 2.73129 0.00001 0.00209 0.00017 0.00227 2.73356 R14 2.03809 0.00070 0.00097 0.00176 0.00273 2.04082 R15 2.04235 -0.00002 -0.00003 -0.00008 -0.00010 2.04225 R16 2.04124 -0.00013 0.00014 -0.00043 -0.00029 2.04094 R17 2.04408 -0.00008 0.00013 -0.00030 -0.00018 2.04390 R18 2.04388 -0.00001 0.00002 -0.00007 -0.00006 2.04382 R19 2.75828 -0.00269 0.00059 -0.00262 -0.00204 2.75624 R20 3.21661 -0.00105 -0.00558 -0.00310 -0.00867 3.20794 A1 2.02782 -0.00016 -0.00265 -0.00098 -0.00368 2.02414 A2 2.07209 -0.00022 0.00383 -0.00159 0.00225 2.07434 A3 2.18273 0.00038 -0.00125 0.00260 0.00137 2.18410 A4 1.93179 0.00021 0.00048 0.00216 0.00265 1.93445 A5 1.97784 -0.00013 0.00062 -0.00143 -0.00082 1.97703 A6 1.83369 -0.00021 -0.00130 -0.00302 -0.00433 1.82937 A7 1.98432 0.00002 -0.00157 0.00009 -0.00148 1.98284 A8 1.79958 -0.00014 0.00316 0.00003 0.00314 1.80272 A9 1.92197 0.00022 -0.00119 0.00209 0.00094 1.92291 A10 1.96241 0.00017 -0.00013 0.00105 0.00086 1.96327 A11 2.13809 0.00008 -0.00083 0.00030 -0.00051 2.13758 A12 2.18268 -0.00025 0.00097 -0.00134 -0.00035 2.18234 A13 1.95708 -0.00004 -0.00073 -0.00052 -0.00129 1.95579 A14 2.19100 0.00014 0.00122 0.00064 0.00187 2.19287 A15 2.13509 -0.00010 -0.00049 -0.00010 -0.00058 2.13451 A16 1.89232 0.00027 -0.00003 0.00128 0.00126 1.89358 A17 1.99629 -0.00007 0.00071 -0.00035 0.00034 1.99663 A18 1.85833 -0.00019 -0.00216 -0.00222 -0.00436 1.85398 A19 2.00731 -0.00011 0.00105 -0.00063 0.00044 2.00775 A20 1.89987 -0.00010 0.00104 -0.00040 0.00055 1.90042 A21 1.80000 0.00017 -0.00088 0.00212 0.00128 1.80128 A22 2.00787 -0.00011 0.00153 0.00065 0.00211 2.00998 A23 2.19762 -0.00015 -0.00200 -0.00231 -0.00428 2.19335 A24 2.07733 0.00026 0.00051 0.00154 0.00207 2.07940 A25 2.15520 -0.00007 0.00006 -0.00047 -0.00045 2.15475 A26 2.15772 0.00008 0.00031 0.00053 0.00080 2.15852 A27 1.97021 -0.00001 -0.00038 0.00012 -0.00028 1.96992 A28 2.15372 0.00003 0.00023 0.00014 0.00038 2.15409 A29 2.15777 -0.00006 0.00004 -0.00049 -0.00045 2.15732 A30 1.97170 0.00004 -0.00027 0.00035 0.00007 1.97177 A31 1.86007 0.00039 -0.00091 -0.00113 -0.00202 1.85805 A32 1.69222 -0.00033 -0.00142 -0.00106 -0.00263 1.68958 A33 1.94217 0.00011 0.00892 0.00103 0.00996 1.95213 A34 2.03649 0.00057 0.00225 0.00199 0.00405 2.04055 D1 -0.89129 0.00019 -0.00444 0.00133 -0.00309 -0.89439 D2 3.13888 0.00009 -0.00321 0.00055 -0.00266 3.13622 D3 1.03991 0.00002 -0.00125 0.00078 -0.00053 1.03938 D4 2.28379 0.00014 -0.00183 0.00038 -0.00143 2.28235 D5 0.03078 0.00004 -0.00060 -0.00041 -0.00100 0.02978 D6 -2.06820 -0.00003 0.00136 -0.00018 0.00113 -2.06707 D7 -0.00829 0.00007 0.00637 0.00233 0.00867 0.00038 D8 -3.12076 0.00003 0.00507 0.00722 0.01227 -3.10849 D9 3.09742 0.00011 0.00366 0.00326 0.00690 3.10433 D10 -0.01504 0.00007 0.00235 0.00815 0.01050 -0.00454 D11 0.82095 -0.00011 -0.00204 -0.00456 -0.00657 0.81438 D12 -2.31833 -0.00021 0.00063 -0.01217 -0.01155 -2.32988 D13 3.07047 -0.00008 -0.00209 -0.00458 -0.00664 3.06384 D14 -0.06880 -0.00018 0.00057 -0.01220 -0.01162 -0.08042 D15 -1.13223 0.00011 -0.00232 -0.00200 -0.00428 -1.13651 D16 2.01168 0.00001 0.00034 -0.00961 -0.00926 2.00242 D17 1.02403 -0.00028 -0.00072 -0.00636 -0.00706 1.01697 D18 -0.97773 -0.00038 -0.00954 -0.00676 -0.01624 -0.99397 D19 3.04846 -0.00018 0.00061 -0.00513 -0.00453 3.04393 D20 1.04669 -0.00028 -0.00822 -0.00553 -0.01371 1.03298 D21 -1.11155 -0.00013 -0.00001 -0.00397 -0.00399 -1.11554 D22 -3.11331 -0.00022 -0.00884 -0.00437 -0.01317 -3.12648 D23 0.07112 0.00005 0.00570 0.00468 0.01036 0.08148 D24 -3.06346 0.00002 0.00668 0.00250 0.00914 -3.05431 D25 -3.07286 0.00017 0.00296 0.01253 0.01549 -3.05737 D26 0.07575 0.00013 0.00394 0.01035 0.01427 0.09002 D27 -3.13860 0.00015 -0.00491 0.01115 0.00625 -3.13234 D28 0.01627 -0.00016 -0.00011 -0.00635 -0.00644 0.00983 D29 0.00561 0.00002 -0.00190 0.00255 0.00063 0.00624 D30 -3.12270 -0.00028 0.00289 -0.01495 -0.01206 -3.13477 D31 -0.92573 0.00005 -0.00370 -0.00139 -0.00510 -0.93083 D32 3.09191 0.00002 -0.00568 -0.00136 -0.00707 3.08484 D33 1.11598 -0.00003 -0.00363 -0.00238 -0.00610 1.10988 D34 2.20911 0.00009 -0.00464 0.00071 -0.00392 2.20519 D35 -0.05643 0.00005 -0.00662 0.00075 -0.00589 -0.06233 D36 -2.03236 0.00000 -0.00458 -0.00028 -0.00492 -2.03729 D37 -3.14033 0.00003 -0.00053 0.00167 0.00115 -3.13918 D38 0.00033 0.00000 -0.00012 -0.00044 -0.00055 -0.00023 D39 0.00895 -0.00002 0.00055 -0.00072 -0.00018 0.00877 D40 -3.13358 -0.00004 0.00095 -0.00283 -0.00188 -3.13546 D41 0.91818 -0.00019 -0.00292 -0.00255 -0.00547 0.91271 D42 -2.25039 -0.00016 -0.00177 -0.00714 -0.00893 -2.25932 D43 -3.10558 -0.00013 -0.00112 -0.00241 -0.00353 -3.10912 D44 0.00903 -0.00011 0.00003 -0.00701 -0.00699 0.00204 D45 -1.09667 -0.00006 -0.00091 -0.00040 -0.00129 -1.09796 D46 2.01795 -0.00003 0.00025 -0.00500 -0.00475 2.01320 D47 -1.07590 -0.00025 -0.01050 -0.00688 -0.01742 -1.09332 D48 0.96079 -0.00009 -0.01115 -0.00676 -0.01798 0.94281 D49 3.10014 -0.00017 -0.00990 -0.00652 -0.01648 3.08366 D50 0.02475 0.00029 0.01349 0.00865 0.02211 0.04687 D51 -1.90993 -0.00001 0.01269 0.01010 0.02280 -1.88713 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.040742 0.001800 NO RMS Displacement 0.010499 0.001200 NO Predicted change in Energy=-4.800329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.634423 -0.941158 0.345504 2 6 0 1.206527 -1.379437 0.300981 3 6 0 0.298979 -0.306311 0.846382 4 6 0 0.613380 1.036545 0.296882 5 6 0 1.706376 0.978343 -0.772927 6 6 0 2.899047 0.257977 -0.199068 7 1 0 -1.338410 0.187774 2.118493 8 1 0 3.373386 -1.608882 0.773193 9 1 0 1.040262 -2.372962 0.755705 10 6 0 -0.673698 -0.567354 1.723684 11 6 0 0.040577 2.181328 0.668290 12 1 0 1.932055 1.952761 -1.250363 13 1 0 3.875692 0.712149 -0.277800 14 1 0 0.296467 3.141517 0.241225 15 1 0 -0.879391 -1.553153 2.113987 16 1 0 -0.729128 2.247587 1.425191 17 16 0 0.774773 -1.422774 -1.523987 18 8 0 1.712332 -2.349190 -2.148551 19 8 0 1.165112 0.194461 -1.861522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494309 0.000000 3 C 2.471479 1.507549 0.000000 4 C 2.828124 2.487732 1.484608 0.000000 5 C 2.407621 2.638609 2.500653 1.530529 0.000000 6 C 1.343320 2.407447 2.858626 2.465037 1.506886 7 H 4.494594 3.498028 2.131532 2.801457 4.272708 8 H 1.083900 2.229553 3.339765 3.852634 3.444291 9 H 2.181669 1.105220 2.197447 3.466625 3.743217 10 C 3.603161 2.493754 1.335628 2.502964 3.779815 11 C 4.072118 3.764758 2.507356 1.332882 2.509814 12 H 3.378591 3.746546 3.488077 2.229870 1.108317 13 H 2.159324 3.440082 3.885090 3.328389 2.240969 14 H 4.705863 4.612028 3.500534 2.129422 2.774107 15 H 3.981075 2.769155 2.133072 3.498110 4.629140 16 H 4.758918 4.262149 2.813258 2.131205 3.517725 17 S 2.680531 1.875846 2.662990 3.064288 2.682786 18 O 3.008840 2.682623 3.891085 4.318685 3.600674 19 O 2.884348 2.674938 2.886815 2.381643 1.446539 6 7 8 9 10 6 C 0.000000 7 H 4.830327 0.000000 8 H 2.157649 5.219082 0.000000 9 H 3.359839 3.751351 2.455115 0.000000 10 C 4.140369 1.080710 4.285685 2.671116 0.000000 11 C 3.552808 2.824704 5.048199 4.663536 3.029736 12 H 2.216436 5.016005 4.342523 4.850926 4.688911 13 H 1.079956 5.762295 2.596937 4.315751 5.132253 14 H 3.909231 3.862843 5.684778 5.588148 4.110308 15 H 4.786127 1.800429 4.459478 2.490398 1.080021 16 H 4.445270 2.257149 5.668164 4.992838 2.831266 17 S 3.015440 4.508554 3.473394 2.484017 3.657482 18 O 3.464982 5.826738 3.441474 2.981099 4.884904 19 O 2.402981 4.701934 3.882041 3.668396 4.100645 11 12 13 14 15 11 C 0.000000 12 H 2.703916 0.000000 13 H 4.214461 2.502543 0.000000 14 H 1.081585 2.512593 4.356841 0.000000 15 H 4.108860 5.613779 5.784726 5.189394 0.000000 16 H 1.081543 3.785157 5.144135 1.803533 3.865572 17 S 4.281900 3.578884 3.965675 4.917062 3.998513 18 O 5.590613 4.400205 4.189467 6.153338 5.051725 19 O 3.407663 2.013289 3.181732 3.723067 4.799877 16 17 18 19 16 H 0.000000 17 S 4.942765 0.000000 18 O 6.313694 1.458542 0.000000 19 O 4.313463 1.697570 2.617632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536621 -0.092589 1.721849 2 6 0 -0.337072 0.970053 0.690379 3 6 0 1.072614 0.941474 0.156830 4 6 0 1.521466 -0.430964 -0.188142 5 6 0 0.401052 -1.460560 -0.023449 6 6 0 -0.164037 -1.333663 1.367693 7 1 0 2.818141 2.045692 -0.369729 8 1 0 -0.991538 0.176026 2.668283 9 1 0 -0.663045 1.971310 1.026139 10 6 0 1.809585 2.046757 0.018533 11 6 0 2.746283 -0.769462 -0.590407 12 1 0 0.677754 -2.490503 -0.325143 13 1 0 -0.264775 -2.219456 1.977224 14 1 0 3.034127 -1.782937 -0.835030 15 1 0 1.462534 3.034833 0.282554 16 1 0 3.554716 -0.060804 -0.708635 17 16 0 -1.364780 0.413363 -0.776833 18 8 0 -2.735961 0.285740 -0.296291 19 8 0 -0.622920 -1.100020 -0.979466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6593563 0.9796168 0.8647247 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 351.1605459633 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002377 0.000776 -0.000706 Ang= -0.30 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) = -0.340465429614E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9990 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 0.000005551 0.000311564 -0.000533050 2 6 0.000160313 -0.000321850 0.001765442 3 6 0.000439035 -0.000435895 -0.000059390 4 6 0.000067461 0.000426548 -0.000162630 5 6 -0.000372911 0.000235940 -0.000354491 6 6 0.000622253 -0.000272480 0.000197808 7 1 0.000103098 0.000059349 0.000129254 8 1 -0.000342286 -0.000171757 -0.000082434 9 1 0.000013208 0.000056495 0.000142439 10 6 -0.000591596 -0.000072173 -0.000374785 11 6 -0.000140440 0.000166606 -0.000017789 12 1 0.000109210 -0.000046627 0.000131056 13 1 0.000018298 0.000100699 0.000031285 14 1 0.000014483 -0.000046964 0.000034035 15 1 0.000109347 0.000096934 0.000086006 16 1 0.000015037 -0.000015309 0.000053424 17 16 0.001007428 -0.001448220 -0.001711790 18 8 -0.001031604 0.001520706 0.000585424 19 8 -0.000205885 -0.000143568 0.000140187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765442 RMS 0.000525188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879707 RMS 0.000256075 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.58D-05 DEPred=-4.80D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 4.0363D+00 2.1505D-01 Trust test= 1.16D+00 RLast= 7.17D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00749 0.00918 0.01514 0.01860 0.02414 Eigenvalues --- 0.02436 0.02510 0.02514 0.02928 0.03170 Eigenvalues --- 0.03730 0.05184 0.06292 0.07195 0.08187 Eigenvalues --- 0.08626 0.09119 0.10402 0.11500 0.13314 Eigenvalues --- 0.13663 0.15157 0.16000 0.16000 0.16006 Eigenvalues --- 0.16017 0.16414 0.17559 0.20362 0.24931 Eigenvalues --- 0.25172 0.27594 0.28659 0.32651 0.34128 Eigenvalues --- 0.34594 0.35167 0.35454 0.35529 0.35587 Eigenvalues --- 0.35616 0.35710 0.39873 0.43792 0.50084 Eigenvalues --- 0.50218 0.51453 0.59108 0.61533 0.92207 Eigenvalues --- 1.03598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.13992505D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23450 -0.16347 -0.13920 0.06817 Iteration 1 RMS(Cart)= 0.00546159 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82383 -0.00009 0.00082 0.00034 0.00115 2.82499 R2 2.53851 0.00004 0.00021 -0.00004 0.00018 2.53869 R3 2.04828 -0.00016 -0.00211 -0.00007 -0.00217 2.04610 R4 2.84886 -0.00008 -0.00087 -0.00005 -0.00091 2.84794 R5 2.08856 0.00001 0.00001 -0.00014 -0.00013 2.08843 R6 3.54483 0.00103 0.00149 0.00150 0.00298 3.54782 R7 2.80550 0.00045 -0.00045 0.00106 0.00061 2.80611 R8 2.52397 0.00015 0.00020 0.00022 0.00042 2.52440 R9 2.89228 0.00005 -0.00076 0.00015 -0.00061 2.89167 R10 2.51878 0.00016 0.00009 0.00020 0.00029 2.51907 R11 2.84760 0.00051 -0.00210 0.00306 0.00097 2.84857 R12 2.09441 -0.00008 0.00041 -0.00014 0.00027 2.09468 R13 2.73356 0.00004 0.00008 0.00063 0.00071 2.73427 R14 2.04082 0.00006 0.00096 0.00006 0.00102 2.04184 R15 2.04225 0.00003 -0.00001 0.00006 0.00005 2.04230 R16 2.04094 -0.00008 -0.00011 -0.00019 -0.00029 2.04065 R17 2.04390 -0.00005 -0.00004 -0.00014 -0.00018 2.04372 R18 2.04382 0.00003 0.00001 0.00005 0.00006 2.04389 R19 2.75624 -0.00188 -0.00105 -0.00173 -0.00278 2.75347 R20 3.20794 -0.00012 -0.00153 -0.00095 -0.00249 3.20546 A1 2.02414 0.00033 -0.00106 0.00103 -0.00004 2.02411 A2 2.07434 -0.00052 0.00024 -0.00200 -0.00175 2.07259 A3 2.18410 0.00019 0.00081 0.00097 0.00178 2.18588 A4 1.93445 0.00009 0.00096 0.00124 0.00219 1.93664 A5 1.97703 0.00001 -0.00067 -0.00008 -0.00073 1.97630 A6 1.82937 -0.00025 -0.00122 -0.00250 -0.00372 1.82565 A7 1.98284 0.00008 -0.00032 0.00036 0.00003 1.98288 A8 1.80272 -0.00014 0.00027 -0.00048 -0.00020 1.80252 A9 1.92291 0.00017 0.00101 0.00119 0.00220 1.92510 A10 1.96327 0.00006 0.00017 0.00087 0.00102 1.96429 A11 2.13758 0.00021 0.00002 0.00025 0.00027 2.13785 A12 2.18234 -0.00027 -0.00019 -0.00112 -0.00131 2.18102 A13 1.95579 -0.00004 -0.00034 -0.00044 -0.00080 1.95499 A14 2.19287 -0.00006 0.00056 0.00002 0.00059 2.19347 A15 2.13451 0.00011 -0.00022 0.00042 0.00022 2.13472 A16 1.89358 0.00009 0.00084 0.00008 0.00091 1.89449 A17 1.99663 -0.00002 -0.00028 0.00047 0.00021 1.99684 A18 1.85398 -0.00007 -0.00071 -0.00149 -0.00220 1.85178 A19 2.00775 -0.00005 -0.00057 -0.00041 -0.00098 2.00676 A20 1.90042 -0.00003 -0.00021 0.00016 -0.00004 1.90038 A21 1.80128 0.00006 0.00086 0.00111 0.00197 1.80324 A22 2.00998 -0.00022 0.00070 -0.00050 0.00020 2.01019 A23 2.19335 0.00017 -0.00130 0.00056 -0.00075 2.19260 A24 2.07940 0.00005 0.00055 0.00009 0.00064 2.08005 A25 2.15475 -0.00003 -0.00018 -0.00011 -0.00029 2.15445 A26 2.15852 0.00001 0.00030 0.00011 0.00040 2.15892 A27 1.96992 0.00001 -0.00013 0.00000 -0.00014 1.96978 A28 2.15409 0.00000 0.00014 0.00001 0.00015 2.15425 A29 2.15732 -0.00002 -0.00015 -0.00012 -0.00027 2.15705 A30 1.97177 0.00002 0.00000 0.00012 0.00012 1.97189 A31 1.85805 0.00031 0.00017 0.00247 0.00265 1.86070 A32 1.68958 -0.00009 -0.00089 0.00013 -0.00076 1.68882 A33 1.95213 -0.00027 0.00118 -0.00016 0.00101 1.95314 A34 2.04055 0.00020 0.00085 0.00078 0.00164 2.04218 D1 -0.89439 0.00023 -0.00034 0.00165 0.00132 -0.89307 D2 3.13622 0.00003 -0.00017 0.00015 -0.00001 3.13621 D3 1.03938 -0.00002 -0.00023 0.00036 0.00013 1.03951 D4 2.28235 0.00018 -0.00019 0.00176 0.00156 2.28392 D5 0.02978 -0.00002 -0.00002 0.00025 0.00024 0.03001 D6 -2.06707 -0.00008 -0.00008 0.00046 0.00037 -2.06669 D7 0.00038 -0.00007 0.00228 0.00113 0.00341 0.00380 D8 -3.10849 -0.00009 0.00390 -0.00449 -0.00059 -3.10908 D9 3.10433 -0.00003 0.00212 0.00095 0.00307 3.10740 D10 -0.00454 -0.00006 0.00374 -0.00467 -0.00094 -0.00548 D11 0.81438 -0.00026 -0.00254 -0.00468 -0.00722 0.80715 D12 -2.32988 -0.00025 -0.00364 -0.00721 -0.01086 -2.34074 D13 3.06384 -0.00009 -0.00290 -0.00340 -0.00629 3.05754 D14 -0.08042 -0.00009 -0.00399 -0.00594 -0.00993 -0.09035 D15 -1.13651 0.00007 -0.00167 -0.00208 -0.00375 -1.14026 D16 2.00242 0.00007 -0.00277 -0.00462 -0.00739 1.99504 D17 1.01697 -0.00027 -0.00225 -0.00395 -0.00619 1.01077 D18 -0.99397 -0.00003 -0.00323 -0.00450 -0.00771 -1.00169 D19 3.04393 -0.00032 -0.00156 -0.00375 -0.00531 3.03862 D20 1.03298 -0.00008 -0.00253 -0.00430 -0.00683 1.02615 D21 -1.11554 -0.00022 -0.00128 -0.00300 -0.00428 -1.11982 D22 -3.12648 0.00002 -0.00225 -0.00355 -0.00580 -3.13228 D23 0.08148 0.00008 0.00301 0.00479 0.00781 0.08929 D24 -3.05431 0.00009 0.00181 0.00359 0.00540 -3.04891 D25 -3.05737 0.00008 0.00414 0.00741 0.01154 -3.04582 D26 0.09002 0.00008 0.00294 0.00620 0.00914 0.09916 D27 -3.13234 -0.00015 -0.00061 -0.00333 -0.00394 -3.13629 D28 0.00983 0.00013 -0.00032 0.00538 0.00506 0.01489 D29 0.00624 -0.00015 -0.00184 -0.00619 -0.00803 -0.00179 D30 -3.13477 0.00013 -0.00155 0.00252 0.00097 -3.13379 D31 -0.93083 0.00006 -0.00146 -0.00211 -0.00356 -0.93439 D32 3.08484 0.00007 -0.00119 -0.00199 -0.00318 3.08166 D33 1.10988 0.00004 -0.00165 -0.00266 -0.00431 1.10557 D34 2.20519 0.00006 -0.00030 -0.00095 -0.00125 2.20394 D35 -0.06233 0.00006 -0.00002 -0.00084 -0.00086 -0.06319 D36 -2.03729 0.00003 -0.00049 -0.00151 -0.00200 -2.03928 D37 -3.13918 -0.00003 0.00054 -0.00008 0.00046 -3.13872 D38 -0.00023 0.00003 0.00047 0.00199 0.00246 0.00223 D39 0.00877 -0.00002 -0.00078 -0.00140 -0.00218 0.00660 D40 -3.13546 0.00004 -0.00085 0.00067 -0.00018 -3.13564 D41 0.91271 -0.00006 -0.00165 -0.00105 -0.00271 0.91000 D42 -2.25932 -0.00003 -0.00318 0.00419 0.00100 -2.25832 D43 -3.10912 -0.00004 -0.00175 -0.00067 -0.00243 -3.11154 D44 0.00204 -0.00002 -0.00329 0.00457 0.00128 0.00332 D45 -1.09796 -0.00001 -0.00114 0.00058 -0.00057 -1.09853 D46 2.01320 0.00001 -0.00268 0.00582 0.00313 2.01633 D47 -1.09332 -0.00014 -0.00355 -0.00522 -0.00877 -1.10210 D48 0.94281 -0.00009 -0.00305 -0.00584 -0.00889 0.93392 D49 3.08366 -0.00012 -0.00335 -0.00563 -0.00897 3.07470 D50 0.04687 0.00013 0.00443 0.00674 0.01117 0.05804 D51 -1.88713 -0.00010 0.00431 0.00397 0.00830 -1.87883 Item Value Threshold Converged? Maximum Force 0.001880 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.016826 0.001800 NO RMS Displacement 0.005461 0.001200 NO Predicted change in Energy=-1.637753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.636526 -0.940190 0.344783 2 6 0 1.208184 -1.379564 0.305130 3 6 0 0.298860 -0.306694 0.846730 4 6 0 0.614499 1.037019 0.299167 5 6 0 1.703723 0.977675 -0.773958 6 6 0 2.899157 0.257369 -0.204441 7 1 0 -1.343891 0.188255 2.111673 8 1 0 3.374771 -1.606765 0.772593 9 1 0 1.044358 -2.371663 0.763670 10 6 0 -0.680169 -0.567966 1.717214 11 6 0 0.043981 2.182411 0.672757 12 1 0 1.928546 1.951741 -1.252841 13 1 0 3.876094 0.711648 -0.286258 14 1 0 0.300677 3.142679 0.246592 15 1 0 -0.887439 -1.553149 2.107805 16 1 0 -0.723304 2.248944 1.432136 17 16 0 0.778243 -1.427368 -1.521776 18 8 0 1.719738 -2.346789 -2.147324 19 8 0 1.156208 0.191625 -1.858353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494918 0.000000 3 C 2.473449 1.507067 0.000000 4 C 2.828432 2.488447 1.484930 0.000000 5 C 2.408300 2.639426 2.499975 1.530206 0.000000 6 C 1.343417 2.408028 2.860887 2.465996 1.507400 7 H 4.498779 3.497820 2.131593 2.800156 4.270598 8 H 1.082750 2.228057 3.340196 3.851340 3.444350 9 H 2.181646 1.105151 2.196989 3.466937 3.743946 10 C 3.608681 2.493702 1.335853 2.502598 3.778609 11 C 4.071792 3.765393 2.508161 1.333035 2.509804 12 H 3.378891 3.747505 3.487780 2.229835 1.108458 13 H 2.159471 3.441025 3.888096 3.329653 2.242280 14 H 4.704855 4.612774 3.501192 2.129567 2.774402 15 H 3.987767 2.769730 2.133369 3.497994 4.628580 16 H 4.758295 4.262260 2.814037 2.131220 3.517590 17 S 2.678544 1.877424 2.663744 3.068525 2.683277 18 O 3.004932 2.685469 3.891689 4.319378 3.597006 19 O 2.885508 2.674322 2.881118 2.379713 1.446914 6 7 8 9 10 6 C 0.000000 7 H 4.834524 0.000000 8 H 2.157729 5.223122 0.000000 9 H 3.359959 3.751537 2.452748 0.000000 10 C 4.145541 1.080739 4.291147 2.671434 0.000000 11 C 3.553491 2.823708 5.045986 4.663540 3.029827 12 H 2.216332 5.013850 4.342455 4.851797 4.687808 13 H 1.080495 5.768212 2.597600 4.316004 5.139148 14 H 3.909034 3.861574 5.681896 5.588238 4.110191 15 H 4.791948 1.800237 4.466777 2.491686 1.079865 16 H 4.446008 2.256842 5.665307 4.992142 2.831626 17 S 3.011974 4.507288 3.469620 2.487121 3.654667 18 O 3.456510 5.826778 3.436959 2.988419 4.884508 19 O 2.403668 4.691655 3.883053 3.668510 4.090714 11 12 13 14 15 11 C 0.000000 12 H 2.704205 0.000000 13 H 4.215204 2.503010 0.000000 14 H 1.081492 2.513283 4.356312 0.000000 15 H 4.108688 5.613196 5.792417 5.189079 0.000000 16 H 1.081578 3.785465 5.144961 1.803557 3.865149 17 S 4.287845 3.579651 3.962143 4.923466 3.995519 18 O 5.592376 4.395573 4.179411 6.154578 5.053055 19 O 3.406875 2.015232 3.184288 3.724440 4.790735 16 17 18 19 16 H 0.000000 17 S 4.949293 0.000000 18 O 6.316783 1.457072 0.000000 19 O 4.311896 1.696255 2.616221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539736 -0.100718 1.720775 2 6 0 -0.335959 0.968334 0.695894 3 6 0 1.072690 0.940851 0.160915 4 6 0 1.523464 -0.430922 -0.185582 5 6 0 0.401290 -1.459644 -0.030710 6 6 0 -0.169848 -1.340566 1.359210 7 1 0 2.817131 2.045773 -0.368011 8 1 0 -0.995106 0.164573 2.666612 9 1 0 -0.660003 1.967915 1.038227 10 6 0 1.807772 2.047106 0.018237 11 6 0 2.749900 -0.768870 -0.583863 12 1 0 0.677651 -2.488577 -0.336651 13 1 0 -0.273594 -2.229872 1.964058 14 1 0 3.038473 -1.781671 -0.830004 15 1 0 1.461469 3.034903 0.283644 16 1 0 3.559392 -0.060251 -0.695188 17 16 0 -1.366155 0.417561 -0.773822 18 8 0 -2.735455 0.280902 -0.294864 19 8 0 -0.617591 -1.089303 -0.988984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6613390 0.9794505 0.8644480 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 351.1751574439 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001899 0.000521 -0.000103 Ang= -0.23 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) = -0.340678036015E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 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 -0.000831577 0.000666535 -0.000689669 2 6 0.000670577 -0.000294165 0.001277399 3 6 0.000105751 -0.000245686 -0.000029522 4 6 -0.000049862 0.000385650 -0.000076636 5 6 0.000023850 0.000004423 -0.000361644 6 6 0.000493028 -0.000064438 0.000498622 7 1 -0.000050266 0.000007148 -0.000071502 8 1 0.000157723 -0.000420565 0.000064758 9 1 -0.000057714 0.000086895 0.000006818 10 6 0.000015509 0.000113413 0.000000784 11 6 0.000035359 -0.000080174 0.000107999 12 1 0.000007912 -0.000218893 0.000062846 13 1 -0.000272422 0.000001949 -0.000062449 14 1 0.000000000 -0.000039381 -0.000008172 15 1 0.000005135 0.000010151 -0.000051223 16 1 -0.000002135 -0.000015425 0.000005412 17 16 -0.000130919 -0.000912759 -0.000913643 18 8 -0.000231433 0.000742900 0.000268324 19 8 0.000111484 0.000272422 -0.000028502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277399 RMS 0.000362199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733512 RMS 0.000156350 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.13D-05 DEPred=-1.64D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 4.0363D+00 1.2176D-01 Trust test= 1.30D+00 RLast= 4.06D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00591 0.00919 0.01458 0.01884 0.02431 Eigenvalues --- 0.02463 0.02510 0.02517 0.02990 0.03562 Eigenvalues --- 0.03742 0.05023 0.06151 0.07447 0.07485 Eigenvalues --- 0.08623 0.09009 0.10195 0.11558 0.13246 Eigenvalues --- 0.14242 0.15508 0.15904 0.16000 0.16002 Eigenvalues --- 0.16020 0.16035 0.17477 0.20455 0.24813 Eigenvalues --- 0.25089 0.28297 0.28663 0.33401 0.34043 Eigenvalues --- 0.34905 0.35220 0.35457 0.35550 0.35613 Eigenvalues --- 0.35686 0.37872 0.39755 0.43084 0.50132 Eigenvalues --- 0.50161 0.51555 0.58372 0.62498 0.93861 Eigenvalues --- 0.96534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.84295381D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33975 -0.13007 -0.38708 0.14712 0.03028 Iteration 1 RMS(Cart)= 0.00514592 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00001465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82499 -0.00043 0.00065 -0.00058 0.00007 2.82505 R2 2.53869 -0.00015 -0.00011 -0.00013 -0.00025 2.53844 R3 2.04610 0.00039 -0.00134 0.00119 -0.00015 2.04595 R4 2.84794 -0.00007 -0.00059 -0.00030 -0.00088 2.84706 R5 2.08843 -0.00007 -0.00005 -0.00035 -0.00040 2.08803 R6 3.54782 0.00071 0.00138 0.00118 0.00256 3.55038 R7 2.80611 0.00019 0.00032 0.00040 0.00073 2.80684 R8 2.52440 -0.00008 -0.00009 0.00030 0.00021 2.52460 R9 2.89167 0.00008 -0.00046 0.00004 -0.00041 2.89126 R10 2.51907 -0.00010 -0.00021 0.00031 0.00011 2.51918 R11 2.84857 0.00008 0.00089 -0.00068 0.00021 2.84879 R12 2.09468 -0.00022 0.00034 -0.00057 -0.00023 2.09445 R13 2.73427 -0.00005 -0.00029 0.00027 -0.00002 2.73425 R14 2.04184 -0.00024 0.00052 -0.00058 -0.00006 2.04178 R15 2.04230 0.00001 0.00001 0.00005 0.00007 2.04237 R16 2.04065 -0.00003 -0.00023 0.00004 -0.00019 2.04046 R17 2.04372 -0.00003 -0.00015 0.00002 -0.00014 2.04359 R18 2.04389 0.00000 0.00001 0.00006 0.00007 2.04396 R19 2.75347 -0.00073 -0.00172 -0.00023 -0.00195 2.75152 R20 3.20546 0.00019 -0.00006 -0.00060 -0.00067 3.20479 A1 2.02411 0.00033 0.00039 0.00086 0.00127 2.02538 A2 2.07259 -0.00035 -0.00190 -0.00074 -0.00264 2.06995 A3 2.18588 0.00002 0.00152 -0.00013 0.00139 2.18727 A4 1.93664 -0.00004 0.00113 0.00038 0.00150 1.93813 A5 1.97630 0.00009 -0.00077 0.00095 0.00019 1.97649 A6 1.82565 -0.00011 -0.00161 -0.00143 -0.00303 1.82261 A7 1.98288 0.00007 0.00042 0.00029 0.00071 1.98358 A8 1.80252 -0.00008 -0.00091 -0.00012 -0.00100 1.80152 A9 1.92510 0.00005 0.00159 -0.00035 0.00122 1.92633 A10 1.96429 0.00003 0.00058 0.00033 0.00092 1.96522 A11 2.13785 0.00014 0.00038 0.00015 0.00052 2.13837 A12 2.18102 -0.00017 -0.00097 -0.00048 -0.00147 2.17955 A13 1.95499 -0.00002 -0.00022 -0.00042 -0.00063 1.95436 A14 2.19347 -0.00013 0.00006 -0.00016 -0.00010 2.19336 A15 2.13472 0.00015 0.00016 0.00057 0.00073 2.13546 A16 1.89449 -0.00009 0.00066 -0.00092 -0.00026 1.89423 A17 1.99684 0.00005 -0.00023 0.00071 0.00049 1.99733 A18 1.85178 0.00004 -0.00064 -0.00038 -0.00102 1.85076 A19 2.00676 0.00001 -0.00081 -0.00001 -0.00083 2.00594 A20 1.90038 0.00007 -0.00042 0.00134 0.00096 1.90134 A21 1.80324 -0.00007 0.00141 -0.00066 0.00074 1.80398 A22 2.01019 -0.00012 -0.00015 -0.00039 -0.00051 2.00967 A23 2.19260 0.00021 -0.00029 0.00086 0.00056 2.19316 A24 2.08005 -0.00008 0.00043 -0.00056 -0.00014 2.07990 A25 2.15445 -0.00001 -0.00023 0.00005 -0.00018 2.15428 A26 2.15892 -0.00002 0.00018 -0.00011 0.00008 2.15900 A27 1.96978 0.00003 0.00005 0.00006 0.00011 1.96989 A28 2.15425 -0.00002 0.00003 -0.00005 -0.00002 2.15423 A29 2.15705 -0.00001 -0.00021 0.00006 -0.00015 2.15689 A30 1.97189 0.00003 0.00018 -0.00001 0.00017 1.97206 A31 1.86070 -0.00001 0.00098 -0.00092 0.00005 1.86075 A32 1.68882 -0.00009 -0.00021 -0.00024 -0.00039 1.68843 A33 1.95314 -0.00026 -0.00176 -0.00014 -0.00191 1.95123 A34 2.04218 0.00004 0.00037 0.00040 0.00085 2.04303 D1 -0.89307 0.00015 0.00186 0.00191 0.00377 -0.88930 D2 3.13621 0.00001 0.00096 0.00037 0.00133 3.13754 D3 1.03951 -0.00002 0.00048 0.00120 0.00170 1.04121 D4 2.28392 0.00013 0.00108 0.00233 0.00340 2.28732 D5 0.03001 0.00000 0.00017 0.00080 0.00097 0.03098 D6 -2.06669 -0.00004 -0.00030 0.00162 0.00134 -2.06535 D7 0.00380 -0.00013 0.00013 -0.00125 -0.00111 0.00269 D8 -3.10908 -0.00004 0.00022 0.00239 0.00262 -3.10646 D9 3.10740 -0.00012 0.00090 -0.00172 -0.00081 3.10659 D10 -0.00548 -0.00003 0.00099 0.00192 0.00291 -0.00257 D11 0.80715 -0.00018 -0.00305 -0.00344 -0.00650 0.80065 D12 -2.34074 -0.00017 -0.00652 -0.00370 -0.01023 -2.35097 D13 3.05754 -0.00003 -0.00277 -0.00155 -0.00433 3.05321 D14 -0.09035 -0.00002 -0.00624 -0.00181 -0.00806 -0.09841 D15 -1.14026 0.00001 -0.00121 -0.00190 -0.00313 -1.14339 D16 1.99504 0.00001 -0.00469 -0.00215 -0.00685 1.98818 D17 1.01077 -0.00018 -0.00334 -0.00266 -0.00601 1.00477 D18 -1.00169 0.00014 -0.00163 -0.00216 -0.00381 -1.00550 D19 3.03862 -0.00029 -0.00310 -0.00285 -0.00594 3.03267 D20 1.02615 0.00003 -0.00138 -0.00236 -0.00375 1.02241 D21 -1.11982 -0.00024 -0.00233 -0.00275 -0.00508 -1.12489 D22 -3.13228 0.00008 -0.00062 -0.00226 -0.00288 -3.13516 D23 0.08929 0.00006 0.00233 0.00365 0.00599 0.09528 D24 -3.04891 0.00009 0.00068 0.00458 0.00528 -3.04363 D25 -3.04582 0.00005 0.00590 0.00392 0.00981 -3.03601 D26 0.09916 0.00008 0.00426 0.00484 0.00910 0.10826 D27 -3.13629 0.00007 0.00191 0.00119 0.00309 -3.13320 D28 0.01489 -0.00003 0.00058 0.00100 0.00157 0.01647 D29 -0.00179 0.00008 -0.00201 0.00090 -0.00110 -0.00289 D30 -3.13379 -0.00003 -0.00333 0.00071 -0.00261 -3.13641 D31 -0.93439 0.00002 -0.00064 -0.00299 -0.00362 -0.93802 D32 3.08166 0.00005 0.00007 -0.00275 -0.00266 3.07900 D33 1.10557 0.00008 -0.00113 -0.00208 -0.00317 1.10240 D34 2.20394 -0.00001 0.00094 -0.00388 -0.00294 2.20100 D35 -0.06319 0.00002 0.00166 -0.00364 -0.00198 -0.06517 D36 -2.03928 0.00005 0.00045 -0.00297 -0.00249 -2.04177 D37 -3.13872 -0.00001 0.00067 -0.00025 0.00042 -3.13830 D38 0.00223 -0.00002 0.00086 -0.00015 0.00070 0.00293 D39 0.00660 0.00003 -0.00113 0.00077 -0.00036 0.00624 D40 -3.13564 0.00002 -0.00094 0.00086 -0.00008 -3.13572 D41 0.91000 0.00006 -0.00079 0.00166 0.00086 0.91087 D42 -2.25832 -0.00002 -0.00088 -0.00171 -0.00259 -2.26091 D43 -3.11154 0.00005 -0.00118 0.00181 0.00063 -3.11091 D44 0.00332 -0.00003 -0.00127 -0.00155 -0.00282 0.00050 D45 -1.09853 0.00002 -0.00017 0.00188 0.00171 -1.09683 D46 2.01633 -0.00006 -0.00026 -0.00148 -0.00175 2.01458 D47 -1.10210 -0.00001 -0.00181 -0.00307 -0.00486 -1.10696 D48 0.93392 -0.00005 -0.00158 -0.00368 -0.00523 0.92868 D49 3.07470 -0.00005 -0.00195 -0.00339 -0.00531 3.06939 D50 0.05804 -0.00002 0.00222 0.00401 0.00625 0.06429 D51 -1.87883 0.00010 0.00171 0.00520 0.00691 -1.87192 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.017562 0.001800 NO RMS Displacement 0.005145 0.001200 NO Predicted change in Energy=-8.052775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638067 -0.938921 0.343432 2 6 0 1.210014 -1.379822 0.309364 3 6 0 0.299527 -0.307004 0.847809 4 6 0 0.615722 1.037323 0.301031 5 6 0 1.701672 0.976850 -0.775034 6 6 0 2.899093 0.258079 -0.207455 7 1 0 -1.350969 0.188712 2.102380 8 1 0 3.376392 -1.606051 0.770034 9 1 0 1.048488 -2.370849 0.770516 10 6 0 -0.684751 -0.567822 1.712661 11 6 0 0.047377 2.182956 0.677382 12 1 0 1.925545 1.950084 -1.255769 13 1 0 3.875823 0.711679 -0.294918 14 1 0 0.303987 3.143348 0.251629 15 1 0 -0.895010 -1.552837 2.101796 16 1 0 -0.717703 2.249335 1.439051 17 16 0 0.779411 -1.431132 -1.518684 18 8 0 1.726117 -2.343759 -2.143919 19 8 0 1.149958 0.189048 -1.856007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494954 0.000000 3 C 2.474366 1.506602 0.000000 4 C 2.827935 2.489145 1.485315 0.000000 5 C 2.407899 2.640368 2.499582 1.529987 0.000000 6 C 1.343287 2.408902 2.861931 2.465677 1.507513 7 H 4.503095 3.497691 2.131624 2.798727 4.268406 8 H 1.082671 2.226340 3.340759 3.850803 3.444314 9 H 2.181647 1.104938 2.196901 3.467469 3.744658 10 C 3.612979 2.493736 1.335963 2.502083 3.777519 11 C 4.070542 3.765707 2.508491 1.333091 2.510159 12 H 3.378088 3.748319 3.487610 2.229887 1.108337 13 H 2.159632 3.441811 3.890172 3.330083 2.242267 14 H 4.703326 4.613381 3.501482 2.129544 2.775117 15 H 3.993917 2.770176 2.133425 3.497713 4.627982 16 H 4.756737 4.261815 2.814106 2.131217 3.517778 17 S 2.676630 1.878779 2.663502 3.071062 2.683646 18 O 2.998689 2.685914 3.890240 4.317693 3.591780 19 O 2.885189 2.674658 2.877486 2.378612 1.446901 6 7 8 9 10 6 C 0.000000 7 H 4.837684 0.000000 8 H 2.158305 5.229174 0.000000 9 H 3.360422 3.752680 2.450317 0.000000 10 C 4.148843 1.080774 4.296434 2.672575 0.000000 11 C 3.552517 2.821879 5.044551 4.663479 3.028959 12 H 2.215771 5.011501 4.342227 4.852373 4.686691 13 H 1.080464 5.774071 2.599120 4.316359 5.144544 14 H 3.907699 3.859279 5.680246 5.588371 4.109136 15 H 4.796590 1.800247 4.474516 2.493719 1.079763 16 H 4.444918 2.255482 5.663320 4.991239 2.830604 17 S 3.010948 4.502723 3.465997 2.489158 3.651118 18 O 3.448960 5.823480 3.429102 2.992298 4.882565 19 O 2.404572 4.682251 3.882716 3.669059 4.083430 11 12 13 14 15 11 C 0.000000 12 H 2.705331 0.000000 13 H 4.215095 2.502092 0.000000 14 H 1.081419 2.515070 4.355426 0.000000 15 H 4.107700 5.612417 5.799407 5.187954 0.000000 16 H 1.081616 3.786603 5.145048 1.803630 3.863571 17 S 4.291877 3.579856 3.959420 4.928072 3.990786 18 O 5.591874 4.389267 4.168421 6.153815 5.051926 19 O 3.407260 2.015705 3.184412 3.726350 4.783332 16 17 18 19 16 H 0.000000 17 S 4.953320 0.000000 18 O 6.317154 1.456043 0.000000 19 O 4.311653 1.695900 2.613420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542924 -0.109213 1.718742 2 6 0 -0.335400 0.966504 0.701562 3 6 0 1.072403 0.940071 0.165613 4 6 0 1.524468 -0.430958 -0.183779 5 6 0 0.400738 -1.458965 -0.037861 6 6 0 -0.173276 -1.347357 1.351617 7 1 0 2.814340 2.045826 -0.369907 8 1 0 -1.000811 0.152870 2.664166 9 1 0 -0.658467 1.964127 1.049793 10 6 0 1.806298 2.046847 0.019864 11 6 0 2.752592 -0.767688 -0.578062 12 1 0 0.676217 -2.486625 -0.348404 13 1 0 -0.281763 -2.240498 1.949892 14 1 0 3.041958 -1.779543 -0.826822 15 1 0 1.459854 3.034636 0.284703 16 1 0 3.562713 -0.058738 -0.682871 17 16 0 -1.366354 0.422653 -0.771926 18 8 0 -2.733425 0.276865 -0.292422 19 8 0 -0.614296 -1.080609 -0.997066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6628958 0.9798576 0.8645472 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 351.2155466239 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001933 0.000466 -0.000048 Ang= -0.23 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) = -0.340789332128E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9990 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 -0.000913081 0.000451936 -0.000296956 2 6 0.000754283 -0.000084450 0.000764568 3 6 -0.000164009 0.000014820 0.000012892 4 6 -0.000133987 0.000259990 0.000060185 5 6 0.000078097 0.000084128 -0.000188066 6 6 0.000386210 -0.000175212 0.000158962 7 1 -0.000009247 -0.000005908 -0.000033757 8 1 0.000363512 -0.000335049 0.000055014 9 1 -0.000100879 0.000075821 -0.000016088 10 6 0.000065207 0.000087745 -0.000093200 11 6 0.000100912 -0.000196839 0.000101982 12 1 -0.000054340 -0.000181254 -0.000003030 13 1 -0.000273632 0.000024716 0.000051200 14 1 0.000002573 -0.000018423 -0.000018240 15 1 0.000030918 -0.000014491 0.000003350 16 1 0.000016308 -0.000006871 -0.000009800 17 16 -0.000601435 -0.000357388 -0.000289525 18 8 0.000268762 0.000020857 -0.000133864 19 8 0.000183828 0.000355873 -0.000125626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913081 RMS 0.000263513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522560 RMS 0.000111782 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.11D-05 DEPred=-8.05D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 4.0363D+00 9.5953D-02 Trust test= 1.38D+00 RLast= 3.20D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00482 0.00996 0.01472 0.01944 0.02449 Eigenvalues --- 0.02494 0.02513 0.02540 0.02843 0.03486 Eigenvalues --- 0.03795 0.05027 0.06030 0.06820 0.07506 Eigenvalues --- 0.08649 0.09075 0.10081 0.11515 0.12963 Eigenvalues --- 0.13553 0.15232 0.16000 0.16001 0.16008 Eigenvalues --- 0.16011 0.16330 0.17615 0.20402 0.24778 Eigenvalues --- 0.25055 0.28410 0.28774 0.33709 0.33966 Eigenvalues --- 0.34888 0.35264 0.35461 0.35556 0.35611 Eigenvalues --- 0.35677 0.37735 0.40282 0.42555 0.50059 Eigenvalues --- 0.50232 0.51793 0.57370 0.62744 0.89950 Eigenvalues --- 1.04497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.34952398D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52703 -0.46520 -0.17772 0.10901 0.00688 Iteration 1 RMS(Cart)= 0.00411004 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82505 -0.00040 -0.00006 -0.00018 -0.00025 2.82481 R2 2.53844 -0.00012 -0.00027 -0.00008 -0.00035 2.53809 R3 2.04595 0.00048 0.00043 0.00070 0.00113 2.04708 R4 2.84706 0.00006 -0.00025 -0.00008 -0.00033 2.84673 R5 2.08803 -0.00006 -0.00022 -0.00019 -0.00042 2.08761 R6 3.55038 0.00052 0.00095 0.00113 0.00208 3.55246 R7 2.80684 0.00000 0.00061 -0.00037 0.00024 2.80708 R8 2.52460 -0.00016 0.00013 -0.00033 -0.00021 2.52440 R9 2.89126 0.00012 -0.00005 -0.00001 -0.00006 2.89120 R10 2.51918 -0.00022 0.00010 -0.00054 -0.00044 2.51874 R11 2.84879 0.00003 0.00046 -0.00011 0.00036 2.84914 R12 2.09445 -0.00017 -0.00018 -0.00021 -0.00039 2.09406 R13 2.73425 -0.00001 -0.00026 0.00013 -0.00013 2.73412 R14 2.04178 -0.00024 -0.00030 -0.00028 -0.00058 2.04120 R15 2.04237 -0.00001 0.00005 -0.00006 -0.00001 2.04235 R16 2.04046 0.00001 -0.00009 0.00002 -0.00007 2.04039 R17 2.04359 -0.00001 -0.00007 -0.00002 -0.00009 2.04350 R18 2.04396 -0.00002 0.00005 -0.00008 -0.00003 2.04393 R19 2.75152 0.00022 -0.00096 0.00018 -0.00078 2.75074 R20 3.20479 0.00031 0.00058 0.00021 0.00078 3.20557 A1 2.02538 0.00018 0.00113 -0.00005 0.00109 2.02646 A2 2.06995 -0.00006 -0.00182 0.00055 -0.00126 2.06868 A3 2.18727 -0.00012 0.00070 -0.00055 0.00015 2.18742 A4 1.93813 -0.00003 0.00061 0.00049 0.00108 1.93922 A5 1.97649 0.00007 0.00015 0.00059 0.00074 1.97722 A6 1.82261 -0.00002 -0.00131 -0.00049 -0.00179 1.82082 A7 1.98358 0.00001 0.00057 -0.00032 0.00025 1.98384 A8 1.80152 -0.00003 -0.00095 -0.00021 -0.00115 1.80036 A9 1.92633 -0.00001 0.00068 -0.00017 0.00051 1.92683 A10 1.96522 0.00001 0.00045 0.00019 0.00064 1.96586 A11 2.13837 0.00003 0.00036 -0.00008 0.00028 2.13865 A12 2.17955 -0.00004 -0.00083 -0.00011 -0.00094 2.17862 A13 1.95436 0.00000 -0.00022 -0.00019 -0.00040 1.95396 A14 2.19336 -0.00010 -0.00025 -0.00011 -0.00036 2.19300 A15 2.13546 0.00010 0.00047 0.00029 0.00076 2.13622 A16 1.89423 -0.00012 -0.00023 -0.00038 -0.00062 1.89361 A17 1.99733 0.00004 0.00023 0.00025 0.00047 1.99781 A18 1.85076 0.00009 -0.00014 0.00007 -0.00008 1.85069 A19 2.00594 0.00005 -0.00056 0.00029 -0.00027 2.00567 A20 1.90134 0.00004 0.00042 0.00015 0.00059 1.90193 A21 1.80398 -0.00009 0.00037 -0.00038 -0.00001 1.80397 A22 2.00967 -0.00002 -0.00053 0.00014 -0.00038 2.00929 A23 2.19316 0.00012 0.00078 0.00021 0.00099 2.19415 A24 2.07990 -0.00010 -0.00028 -0.00025 -0.00054 2.07937 A25 2.15428 0.00001 -0.00006 -0.00001 -0.00007 2.15421 A26 2.15900 -0.00003 -0.00003 -0.00010 -0.00013 2.15887 A27 1.96989 0.00002 0.00009 0.00011 0.00020 1.97008 A28 2.15423 -0.00002 -0.00005 -0.00011 -0.00016 2.15406 A29 2.15689 0.00001 -0.00005 0.00000 -0.00004 2.15685 A30 1.97206 0.00002 0.00009 0.00011 0.00021 1.97227 A31 1.86075 0.00001 0.00043 -0.00019 0.00023 1.86098 A32 1.68843 -0.00009 0.00008 -0.00049 -0.00039 1.68804 A33 1.95123 -0.00014 -0.00222 -0.00012 -0.00234 1.94889 A34 2.04303 -0.00002 0.00005 0.00030 0.00036 2.04340 D1 -0.88930 0.00005 0.00249 0.00018 0.00267 -0.88663 D2 3.13754 0.00001 0.00105 -0.00030 0.00075 3.13830 D3 1.04121 0.00000 0.00099 -0.00011 0.00089 1.04210 D4 2.28732 0.00007 0.00208 0.00150 0.00358 2.29090 D5 0.03098 0.00002 0.00065 0.00101 0.00166 0.03264 D6 -2.06535 0.00001 0.00058 0.00121 0.00180 -2.06356 D7 0.00269 -0.00006 -0.00148 0.00100 -0.00047 0.00222 D8 -3.10646 -0.00006 -0.00017 -0.00291 -0.00308 -3.10954 D9 3.10659 -0.00007 -0.00110 -0.00038 -0.00148 3.10511 D10 -0.00257 -0.00007 0.00021 -0.00430 -0.00408 -0.00665 D11 0.80065 -0.00008 -0.00307 -0.00247 -0.00555 0.79510 D12 -2.35097 -0.00005 -0.00472 -0.00226 -0.00698 -2.35795 D13 3.05321 -0.00001 -0.00186 -0.00150 -0.00336 3.04985 D14 -0.09841 0.00003 -0.00351 -0.00129 -0.00480 -0.10320 D15 -1.14339 -0.00004 -0.00134 -0.00200 -0.00335 -1.14674 D16 1.98818 0.00000 -0.00300 -0.00179 -0.00479 1.98340 D17 1.00477 -0.00010 -0.00271 -0.00198 -0.00470 1.00007 D18 -1.00550 0.00008 -0.00047 -0.00161 -0.00208 -1.00758 D19 3.03267 -0.00015 -0.00294 -0.00172 -0.00466 3.02802 D20 1.02241 0.00003 -0.00069 -0.00135 -0.00204 1.02036 D21 -1.12489 -0.00016 -0.00247 -0.00230 -0.00477 -1.12967 D22 -3.13516 0.00002 -0.00023 -0.00193 -0.00216 -3.13732 D23 0.09528 0.00007 0.00235 0.00323 0.00559 0.10087 D24 -3.04363 0.00010 0.00196 0.00432 0.00629 -3.03735 D25 -3.03601 0.00003 0.00404 0.00301 0.00705 -3.02896 D26 0.10826 0.00006 0.00365 0.00410 0.00775 0.11601 D27 -3.13320 0.00001 0.00075 0.00079 0.00154 -3.13166 D28 0.01647 0.00000 0.00188 -0.00020 0.00167 0.01814 D29 -0.00289 0.00005 -0.00110 0.00104 -0.00006 -0.00295 D30 -3.13641 0.00004 0.00003 0.00004 0.00007 -3.13634 D31 -0.93802 0.00002 -0.00148 -0.00198 -0.00346 -0.94147 D32 3.07900 0.00002 -0.00070 -0.00224 -0.00294 3.07606 D33 1.10240 0.00005 -0.00118 -0.00195 -0.00311 1.09928 D34 2.20100 -0.00002 -0.00111 -0.00302 -0.00413 2.19687 D35 -0.06517 -0.00002 -0.00033 -0.00329 -0.00361 -0.06878 D36 -2.04177 0.00002 -0.00080 -0.00300 -0.00379 -2.04556 D37 -3.13830 -0.00001 0.00012 0.00000 0.00012 -3.13818 D38 0.00293 -0.00002 0.00058 -0.00048 0.00010 0.00303 D39 0.00624 0.00003 -0.00030 0.00119 0.00089 0.00713 D40 -3.13572 0.00002 0.00016 0.00071 0.00087 -3.13485 D41 0.91087 0.00003 0.00097 -0.00037 0.00060 0.91147 D42 -2.26091 0.00003 -0.00023 0.00328 0.00305 -2.25785 D43 -3.11091 0.00002 0.00062 -0.00013 0.00049 -3.11043 D44 0.00050 0.00002 -0.00058 0.00352 0.00294 0.00344 D45 -1.09683 -0.00003 0.00104 -0.00032 0.00071 -1.09612 D46 2.01458 -0.00003 -0.00016 0.00333 0.00316 2.01775 D47 -1.10696 0.00003 -0.00093 -0.00169 -0.00261 -1.10957 D48 0.92868 -0.00004 -0.00107 -0.00202 -0.00309 0.92560 D49 3.06939 -0.00001 -0.00130 -0.00182 -0.00311 3.06627 D50 0.06429 -0.00005 0.00123 0.00242 0.00365 0.06794 D51 -1.87192 0.00002 0.00133 0.00290 0.00423 -1.86769 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.014278 0.001800 NO RMS Displacement 0.004109 0.001200 NO Predicted change in Energy=-3.924261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638803 -0.937609 0.342599 2 6 0 1.211282 -1.380069 0.312428 3 6 0 0.299321 -0.307188 0.847754 4 6 0 0.616317 1.037408 0.301755 5 6 0 1.699689 0.975928 -0.776803 6 6 0 2.898630 0.258609 -0.210096 7 1 0 -1.356477 0.189167 2.094824 8 1 0 3.378393 -1.605004 0.768112 9 1 0 1.051020 -2.370065 0.775705 10 6 0 -0.688421 -0.567540 1.708619 11 6 0 0.050946 2.183113 0.681530 12 1 0 1.922472 1.948225 -1.259456 13 1 0 3.874091 0.714130 -0.297928 14 1 0 0.307774 3.143647 0.256349 15 1 0 -0.899813 -1.552280 2.097739 16 1 0 -0.711671 2.249423 1.445647 17 16 0 0.779857 -1.434884 -1.516457 18 8 0 1.730914 -2.342289 -2.141726 19 8 0 1.145634 0.186497 -1.855295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494823 0.000000 3 C 2.475034 1.506427 0.000000 4 C 2.827156 2.489637 1.485442 0.000000 5 C 2.407617 2.641152 2.499321 1.529955 0.000000 6 C 1.343101 2.409448 2.862793 2.465253 1.507701 7 H 4.505794 3.497545 2.131482 2.797593 4.266777 8 H 1.083268 2.225896 3.342358 3.850830 3.444708 9 H 2.181872 1.104718 2.196749 3.467632 3.745226 10 C 3.615713 2.493677 1.335854 2.501493 3.776598 11 C 4.068265 3.765485 2.508170 1.332859 2.510455 12 H 3.377536 3.748886 3.487383 2.230024 1.108128 13 H 2.159734 3.442202 3.890329 3.328245 2.241848 14 H 4.700828 4.613401 3.501155 2.129202 2.775579 15 H 3.997517 2.770147 2.133223 3.497241 4.627336 16 H 4.753900 4.260885 2.813510 2.130967 3.517916 17 S 2.675640 1.879881 2.663101 3.073251 2.684249 18 O 2.994872 2.686775 3.889484 4.316860 3.588112 19 O 2.885118 2.675344 2.875143 2.378464 1.446832 6 7 8 9 10 6 C 0.000000 7 H 4.839774 0.000000 8 H 2.158730 5.234329 0.000000 9 H 3.360862 3.753103 2.449906 0.000000 10 C 4.151016 1.080767 4.301146 2.673028 0.000000 11 C 3.550777 2.820294 5.042739 4.662665 3.027816 12 H 2.215590 5.009689 4.342369 4.852725 4.685649 13 H 1.080156 5.775784 2.600103 4.316790 5.146399 14 H 3.905579 3.857288 5.678052 5.587769 4.107846 15 H 4.799333 1.800329 4.480372 2.494453 1.079728 16 H 4.442871 2.254298 5.660767 4.989546 2.829307 17 S 3.010598 4.499202 3.464185 2.490402 3.648184 18 O 3.443752 5.821392 3.424169 2.995736 4.881401 19 O 2.405177 4.675897 3.882905 3.669758 4.078458 11 12 13 14 15 11 C 0.000000 12 H 2.706512 0.000000 13 H 4.211138 2.501268 0.000000 14 H 1.081372 2.516734 4.350677 0.000000 15 H 4.106427 5.611558 5.802240 5.186589 0.000000 16 H 1.081599 3.787745 5.140660 1.803700 3.861808 17 S 4.295621 3.580090 3.959464 4.932408 3.987166 18 O 5.592167 4.384473 4.163471 6.153989 5.051525 19 O 3.408856 2.015487 3.185634 3.729046 4.778460 16 17 18 19 16 H 0.000000 17 S 4.957100 0.000000 18 O 6.318171 1.455628 0.000000 19 O 4.312942 1.696314 2.611389 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543833 -0.116368 1.717312 2 6 0 -0.334759 0.964695 0.706328 3 6 0 1.072045 0.939548 0.168193 4 6 0 1.525195 -0.430669 -0.183517 5 6 0 0.400404 -1.458424 -0.044482 6 6 0 -0.174741 -1.352990 1.345213 7 1 0 2.811646 2.046435 -0.371999 8 1 0 -1.003806 0.142033 2.663422 9 1 0 -0.656830 1.960791 1.059125 10 6 0 1.804753 2.046750 0.020713 11 6 0 2.754814 -0.766082 -0.573448 12 1 0 0.675002 -2.484744 -0.359460 13 1 0 -0.281799 -2.248604 1.939477 14 1 0 3.045072 -1.777134 -0.824222 15 1 0 1.458389 3.034125 0.287051 16 1 0 3.565356 -0.056792 -0.672370 17 16 0 -1.367114 0.427023 -0.769852 18 8 0 -2.732548 0.273389 -0.289395 19 8 0 -0.612761 -1.074294 -1.003264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641717 0.9800679 0.8644740 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 351.2384217086 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001618 0.000149 -0.000124 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340843725538E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9990 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 -0.000665762 -0.000005234 -0.000001895 2 6 0.000677416 0.000066124 0.000266386 3 6 -0.000082635 0.000119980 -0.000035482 4 6 -0.000005658 -0.000070702 -0.000023158 5 6 0.000053633 0.000002395 -0.000119882 6 6 0.000114560 0.000013817 0.000179229 7 1 -0.000016881 -0.000011081 -0.000012783 8 1 0.000236163 -0.000102136 -0.000011707 9 1 -0.000085738 0.000040753 -0.000006320 10 6 -0.000019079 -0.000004964 0.000036727 11 6 0.000021476 0.000042645 0.000121805 12 1 -0.000066385 -0.000085223 -0.000035559 13 1 -0.000106455 -0.000018709 -0.000028938 14 1 0.000000535 0.000025288 -0.000011336 15 1 0.000000553 -0.000030205 0.000016406 16 1 0.000000818 0.000013997 -0.000002745 17 16 -0.000621938 0.000089863 0.000055264 18 8 0.000425872 -0.000329665 -0.000285441 19 8 0.000139504 0.000243058 -0.000100573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677416 RMS 0.000189588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606368 RMS 0.000090725 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -5.44D-06 DEPred=-3.92D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 4.0363D+00 7.7084D-02 Trust test= 1.39D+00 RLast= 2.57D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00412 0.01018 0.01510 0.01875 0.02335 Eigenvalues --- 0.02452 0.02509 0.02515 0.02674 0.03426 Eigenvalues --- 0.03844 0.05166 0.06132 0.06549 0.07495 Eigenvalues --- 0.08687 0.09261 0.10059 0.11469 0.12911 Eigenvalues --- 0.13488 0.15145 0.16000 0.16001 0.16007 Eigenvalues --- 0.16028 0.16567 0.17914 0.20336 0.24919 Eigenvalues --- 0.25151 0.27750 0.28745 0.32998 0.34002 Eigenvalues --- 0.34373 0.35218 0.35460 0.35544 0.35573 Eigenvalues --- 0.35620 0.35733 0.40056 0.42837 0.50165 Eigenvalues --- 0.50745 0.52184 0.57434 0.62313 0.85989 Eigenvalues --- 1.08386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.26184670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35702 -0.20885 -0.30066 0.12376 0.02873 Iteration 1 RMS(Cart)= 0.00277606 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82481 -0.00038 -0.00029 -0.00046 -0.00075 2.82405 R2 2.53809 -0.00001 -0.00023 0.00007 -0.00016 2.53793 R3 2.04708 0.00022 0.00086 0.00013 0.00099 2.04807 R4 2.84673 0.00010 -0.00005 0.00019 0.00015 2.84688 R5 2.08761 -0.00003 -0.00019 -0.00007 -0.00025 2.08736 R6 3.55246 0.00030 0.00053 0.00068 0.00121 3.55367 R7 2.80708 0.00000 0.00014 0.00009 0.00024 2.80732 R8 2.52440 0.00006 -0.00011 0.00025 0.00014 2.52454 R9 2.89120 0.00007 0.00006 0.00003 0.00009 2.89129 R10 2.51874 0.00009 -0.00018 0.00030 0.00012 2.51886 R11 2.84914 -0.00001 0.00007 0.00025 0.00032 2.84946 R12 2.09406 -0.00007 -0.00023 -0.00011 -0.00034 2.09372 R13 2.73412 -0.00002 -0.00022 0.00009 -0.00013 2.73398 R14 2.04120 -0.00010 -0.00045 -0.00005 -0.00050 2.04070 R15 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R16 2.04039 0.00003 0.00000 0.00007 0.00007 2.04046 R17 2.04350 0.00003 -0.00002 0.00007 0.00005 2.04355 R18 2.04393 0.00000 -0.00001 0.00001 0.00000 2.04392 R19 2.75074 0.00061 -0.00009 0.00041 0.00033 2.75107 R20 3.20557 0.00020 0.00081 -0.00008 0.00072 3.20629 A1 2.02646 0.00005 0.00069 -0.00011 0.00059 2.02705 A2 2.06868 0.00008 -0.00064 0.00059 -0.00005 2.06863 A3 2.18742 -0.00013 -0.00005 -0.00050 -0.00056 2.18686 A4 1.93922 -0.00001 0.00020 0.00038 0.00057 1.93979 A5 1.97722 0.00003 0.00043 0.00042 0.00084 1.97807 A6 1.82082 0.00004 -0.00040 -0.00022 -0.00061 1.82021 A7 1.98384 -0.00003 0.00023 -0.00033 -0.00010 1.98374 A8 1.80036 -0.00001 -0.00062 -0.00006 -0.00067 1.79969 A9 1.92683 -0.00003 0.00000 -0.00024 -0.00025 1.92659 A10 1.96586 -0.00001 0.00019 0.00002 0.00021 1.96606 A11 2.13865 -0.00005 0.00015 -0.00021 -0.00006 2.13859 A12 2.17862 0.00006 -0.00034 0.00019 -0.00015 2.17846 A13 1.95396 -0.00001 -0.00008 -0.00022 -0.00030 1.95366 A14 2.19300 -0.00001 -0.00029 0.00017 -0.00012 2.19288 A15 2.13622 0.00001 0.00036 0.00005 0.00041 2.13663 A16 1.89361 -0.00011 -0.00044 -0.00060 -0.00104 1.89257 A17 1.99781 0.00001 0.00020 0.00012 0.00032 1.99813 A18 1.85069 0.00009 0.00028 0.00029 0.00057 1.85126 A19 2.00567 0.00007 -0.00008 0.00033 0.00024 2.00591 A20 1.90193 0.00003 0.00034 0.00030 0.00065 1.90258 A21 1.80397 -0.00008 -0.00023 -0.00039 -0.00062 1.80334 A22 2.00929 0.00002 -0.00030 0.00008 -0.00022 2.00907 A23 2.19415 0.00003 0.00067 -0.00002 0.00065 2.19480 A24 2.07937 -0.00006 -0.00037 -0.00010 -0.00048 2.07889 A25 2.15421 0.00001 0.00001 0.00005 0.00006 2.15427 A26 2.15887 -0.00001 -0.00012 0.00001 -0.00011 2.15876 A27 1.97008 0.00000 0.00012 -0.00007 0.00005 1.97013 A28 2.15406 0.00000 -0.00009 0.00002 -0.00007 2.15399 A29 2.15685 0.00002 0.00002 0.00008 0.00009 2.15694 A30 1.97227 -0.00001 0.00008 -0.00010 -0.00002 1.97225 A31 1.86098 0.00001 -0.00026 -0.00003 -0.00029 1.86069 A32 1.68804 -0.00006 -0.00001 -0.00026 -0.00026 1.68778 A33 1.94889 -0.00004 -0.00156 0.00015 -0.00141 1.94748 A34 2.04340 -0.00003 -0.00011 0.00018 0.00008 2.04348 D1 -0.88663 -0.00001 0.00140 0.00038 0.00178 -0.88485 D2 3.13830 0.00001 0.00054 0.00015 0.00070 3.13899 D3 1.04210 0.00000 0.00057 0.00036 0.00093 1.04303 D4 2.29090 0.00001 0.00158 0.00096 0.00255 2.29344 D5 0.03264 0.00004 0.00073 0.00074 0.00146 0.03411 D6 -2.06356 0.00003 0.00075 0.00094 0.00170 -2.06186 D7 0.00222 -0.00003 -0.00110 -0.00013 -0.00123 0.00099 D8 -3.10954 0.00001 -0.00097 0.00148 0.00051 -3.10903 D9 3.10511 -0.00006 -0.00131 -0.00073 -0.00204 3.10307 D10 -0.00665 -0.00001 -0.00118 0.00088 -0.00030 -0.00696 D11 0.79510 0.00001 -0.00165 -0.00136 -0.00302 0.79208 D12 -2.35795 0.00003 -0.00202 -0.00127 -0.00329 -2.36124 D13 3.04985 0.00001 -0.00069 -0.00074 -0.00143 3.04842 D14 -0.10320 0.00004 -0.00106 -0.00064 -0.00170 -0.10490 D15 -1.14674 -0.00004 -0.00096 -0.00124 -0.00221 -1.14895 D16 1.98340 -0.00001 -0.00133 -0.00114 -0.00248 1.98092 D17 1.00007 -0.00003 -0.00142 -0.00101 -0.00243 0.99764 D18 -1.00758 0.00003 0.00033 -0.00106 -0.00073 -1.00832 D19 3.02802 -0.00003 -0.00160 -0.00070 -0.00230 3.02572 D20 1.02036 0.00003 0.00015 -0.00075 -0.00061 1.01976 D21 -1.12967 -0.00007 -0.00169 -0.00124 -0.00293 -1.13260 D22 -3.13732 -0.00002 0.00006 -0.00130 -0.00124 -3.13856 D23 0.10087 0.00005 0.00139 0.00209 0.00349 0.10435 D24 -3.03735 0.00008 0.00194 0.00351 0.00545 -3.03189 D25 -3.02896 0.00003 0.00177 0.00200 0.00376 -3.02520 D26 0.11601 0.00005 0.00231 0.00342 0.00573 0.12174 D27 -3.13166 0.00001 0.00143 -0.00045 0.00098 -3.13068 D28 0.01814 -0.00001 0.00024 0.00091 0.00115 0.01929 D29 -0.00295 0.00003 0.00102 -0.00034 0.00068 -0.00227 D30 -3.13634 0.00002 -0.00016 0.00102 0.00085 -3.13548 D31 -0.94147 0.00000 -0.00108 -0.00155 -0.00263 -0.94410 D32 3.07606 -0.00001 -0.00075 -0.00157 -0.00232 3.07374 D33 1.09928 0.00002 -0.00075 -0.00134 -0.00208 1.09720 D34 2.19687 -0.00002 -0.00161 -0.00291 -0.00452 2.19234 D35 -0.06878 -0.00003 -0.00128 -0.00293 -0.00421 -0.07300 D36 -2.04556 0.00000 -0.00128 -0.00271 -0.00398 -2.04954 D37 -3.13818 -0.00001 0.00000 -0.00083 -0.00083 -3.13901 D38 0.00303 -0.00001 -0.00022 -0.00062 -0.00084 0.00219 D39 0.00713 0.00002 0.00060 0.00073 0.00133 0.00846 D40 -3.13485 0.00001 0.00038 0.00094 0.00132 -3.13352 D41 0.91147 0.00005 0.00091 0.00061 0.00152 0.91299 D42 -2.25785 0.00002 0.00081 -0.00088 -0.00007 -2.25793 D43 -3.11043 0.00003 0.00074 0.00051 0.00125 -3.10917 D44 0.00344 -0.00001 0.00064 -0.00098 -0.00034 0.00310 D45 -1.09612 -0.00001 0.00063 0.00043 0.00106 -1.09506 D46 2.01775 -0.00005 0.00053 -0.00107 -0.00054 2.01721 D47 -1.10957 0.00002 0.00019 -0.00098 -0.00079 -1.11036 D48 0.92560 -0.00004 0.00000 -0.00138 -0.00138 0.92422 D49 3.06627 0.00000 -0.00006 -0.00106 -0.00112 3.06516 D50 0.06794 -0.00005 -0.00011 0.00135 0.00124 0.06918 D51 -1.86769 -0.00003 0.00061 0.00147 0.00208 -1.86561 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.009048 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-1.766901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638807 -0.936515 0.342569 2 6 0 1.212016 -1.380089 0.313993 3 6 0 0.298685 -0.307256 0.847298 4 6 0 0.616159 1.037512 0.301660 5 6 0 1.698170 0.975304 -0.778291 6 6 0 2.897823 0.259511 -0.210716 7 1 0 -1.360479 0.188622 2.090249 8 1 0 3.379802 -1.603745 0.767232 9 1 0 1.052050 -2.369518 0.778262 10 6 0 -0.690864 -0.567776 1.706149 11 6 0 0.053632 2.183689 0.684451 12 1 0 1.919956 1.946809 -1.262578 13 1 0 3.872595 0.715577 -0.300099 14 1 0 0.311178 3.144387 0.260008 15 1 0 -0.902131 -1.552435 2.095642 16 1 0 -0.707082 2.250294 1.450435 17 16 0 0.780291 -1.437411 -1.515403 18 8 0 1.734405 -2.342352 -2.139988 19 8 0 1.143748 0.184613 -1.855575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494426 0.000000 3 C 2.475255 1.506505 0.000000 4 C 2.826581 2.489978 1.485567 0.000000 5 C 2.407525 2.641459 2.499211 1.530003 0.000000 6 C 1.343016 2.409471 2.862889 2.464509 1.507869 7 H 4.507173 3.497666 2.131583 2.797634 4.266464 8 H 1.083793 2.225925 3.343737 3.851067 3.444999 9 H 2.182000 1.104583 2.196644 3.467708 3.745418 10 C 3.616908 2.493772 1.335928 2.501569 3.776376 11 C 4.066410 3.765581 2.508262 1.332925 2.510839 12 H 3.377396 3.749000 3.487249 2.230146 1.107946 13 H 2.159783 3.442035 3.890442 3.327181 2.241484 14 H 4.698769 4.613599 3.501272 2.129242 2.776100 15 H 3.998858 2.770125 2.133259 3.497342 4.627150 16 H 4.751641 4.260764 2.813610 2.131077 3.518245 17 S 2.675265 1.880522 2.662997 3.074720 2.684591 18 O 2.992893 2.687167 3.889317 4.316897 3.586415 19 O 2.885129 2.675814 2.874298 2.378960 1.446761 6 7 8 9 10 6 C 0.000000 7 H 4.840722 0.000000 8 H 2.158798 5.237673 0.000000 9 H 3.361063 3.753090 2.450502 0.000000 10 C 4.151800 1.080766 4.304081 2.673012 0.000000 11 C 3.548691 2.820686 5.041321 4.662331 3.027987 12 H 2.215764 5.009384 4.342546 4.852728 4.685388 13 H 1.079892 5.777240 2.600249 4.316961 5.147542 14 H 3.903180 3.857559 5.676133 5.587541 4.107988 15 H 4.800217 1.800387 4.483554 2.494381 1.079765 16 H 4.440493 2.255389 5.658887 4.988889 2.829695 17 S 3.010929 4.497511 3.463459 2.490698 3.646774 18 O 3.441703 5.820570 3.421228 2.997087 4.880965 19 O 2.405816 4.673402 3.882947 3.670026 4.076490 11 12 13 14 15 11 C 0.000000 12 H 2.707435 0.000000 13 H 4.208227 2.501019 0.000000 14 H 1.081398 2.518061 4.347014 0.000000 15 H 4.106527 5.611286 5.803574 5.186695 0.000000 16 H 1.081598 3.788651 5.137428 1.803711 3.862005 17 S 4.298809 3.579902 3.959125 4.936094 3.985401 18 O 5.593523 4.381915 4.160286 6.155474 5.051322 19 O 3.411215 2.014814 3.185598 3.732174 4.776513 16 17 18 19 16 H 0.000000 17 S 4.960609 0.000000 18 O 6.320158 1.455801 0.000000 19 O 4.315357 1.696697 2.610617 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543418 -0.120321 1.716436 2 6 0 -0.334497 0.963407 0.708869 3 6 0 1.071693 0.939533 0.168853 4 6 0 1.525705 -0.430199 -0.184160 5 6 0 0.400436 -1.457988 -0.048773 6 6 0 -0.173884 -1.355921 1.341697 7 1 0 2.809325 2.048300 -0.374210 8 1 0 -1.004754 0.135235 2.663256 9 1 0 -0.656201 1.958724 1.063769 10 6 0 1.803264 2.047475 0.020627 11 6 0 2.756764 -0.765076 -0.570216 12 1 0 0.674368 -2.483347 -0.366808 13 1 0 -0.281108 -2.253148 1.933012 14 1 0 3.047843 -1.775820 -0.821397 15 1 0 1.456640 3.034352 0.288614 16 1 0 3.567711 -0.055723 -0.665273 17 16 0 -1.368062 0.429178 -0.768529 18 8 0 -2.732611 0.271143 -0.286462 19 8 0 -0.612541 -1.071253 -1.006599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648837 0.9800391 0.8642115 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 351.2373806335 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000870 -0.000038 -0.000182 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340867370619E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9990 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 -0.000296742 -0.000220276 0.000188188 2 6 0.000378075 0.000140143 0.000032331 3 6 -0.000123171 0.000145795 0.000011705 4 6 -0.000039683 -0.000081494 0.000028829 5 6 -0.000016499 -0.000025144 0.000015610 6 6 -0.000051412 0.000036920 -0.000090519 7 1 -0.000002901 -0.000011094 -0.000011497 8 1 0.000068191 0.000052577 -0.000052684 9 1 -0.000049451 0.000005038 0.000026012 10 6 0.000064456 -0.000010032 -0.000010926 11 6 0.000066427 -0.000037456 0.000040677 12 1 -0.000035812 0.000014496 -0.000030064 13 1 0.000020327 0.000012725 0.000014452 14 1 -0.000003857 0.000008851 -0.000008174 15 1 -0.000012476 -0.000012897 -0.000003256 16 1 0.000005789 0.000002751 -0.000011102 17 16 -0.000348531 0.000190973 0.000121527 18 8 0.000280170 -0.000302391 -0.000240727 19 8 0.000097099 0.000090514 -0.000020382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378075 RMS 0.000121576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474869 RMS 0.000061163 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.36D-06 DEPred=-1.77D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 4.0363D+00 4.9809D-02 Trust test= 1.34D+00 RLast= 1.66D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00358 0.01073 0.01465 0.01614 0.02235 Eigenvalues --- 0.02445 0.02508 0.02517 0.02934 0.03445 Eigenvalues --- 0.03886 0.05071 0.06115 0.06561 0.07491 Eigenvalues --- 0.08658 0.09046 0.10113 0.11558 0.13244 Eigenvalues --- 0.13934 0.15135 0.15999 0.16000 0.16004 Eigenvalues --- 0.16033 0.16466 0.17659 0.20325 0.24836 Eigenvalues --- 0.25200 0.27245 0.28861 0.32840 0.34274 Eigenvalues --- 0.34855 0.35207 0.35458 0.35543 0.35619 Eigenvalues --- 0.35696 0.36183 0.39848 0.42777 0.50422 Eigenvalues --- 0.50758 0.52999 0.58152 0.62967 0.80612 Eigenvalues --- 1.00470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.58889651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42121 -0.25865 -0.40111 0.24173 -0.00318 Iteration 1 RMS(Cart)= 0.00180645 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82405 -0.00023 -0.00037 -0.00027 -0.00064 2.82342 R2 2.53793 0.00007 -0.00007 0.00018 0.00011 2.53805 R3 2.04807 -0.00001 0.00063 -0.00028 0.00035 2.04842 R4 2.84688 0.00006 0.00022 0.00002 0.00023 2.84711 R5 2.08736 0.00001 -0.00008 0.00007 -0.00001 2.08735 R6 3.55367 0.00014 0.00025 0.00024 0.00049 3.55416 R7 2.80732 -0.00009 -0.00003 -0.00020 -0.00023 2.80709 R8 2.52454 -0.00005 -0.00002 -0.00007 -0.00009 2.52445 R9 2.89129 0.00000 0.00013 -0.00009 0.00004 2.89133 R10 2.51886 -0.00004 -0.00004 -0.00005 -0.00009 2.51877 R11 2.84946 -0.00005 0.00014 -0.00018 -0.00004 2.84942 R12 2.09372 0.00002 -0.00015 0.00002 -0.00014 2.09358 R13 2.73398 -0.00003 -0.00007 -0.00006 -0.00013 2.73385 R14 2.04070 0.00002 -0.00029 0.00016 -0.00012 2.04058 R15 2.04235 -0.00001 -0.00002 -0.00002 -0.00003 2.04232 R16 2.04046 0.00001 0.00006 -0.00001 0.00006 2.04051 R17 2.04355 0.00001 0.00004 0.00000 0.00004 2.04358 R18 2.04392 -0.00001 -0.00002 -0.00002 -0.00004 2.04388 R19 2.75107 0.00047 0.00047 0.00016 0.00063 2.75170 R20 3.20629 0.00007 0.00058 -0.00006 0.00053 3.20682 A1 2.02705 -0.00002 0.00012 -0.00003 0.00009 2.02714 A2 2.06863 0.00011 0.00040 0.00027 0.00067 2.06930 A3 2.18686 -0.00008 -0.00054 -0.00026 -0.00080 2.18606 A4 1.93979 0.00001 0.00007 0.00022 0.00029 1.94008 A5 1.97807 0.00000 0.00043 0.00019 0.00062 1.97869 A6 1.82021 0.00004 0.00016 -0.00007 0.00009 1.82030 A7 1.98374 -0.00003 -0.00017 -0.00025 -0.00042 1.98332 A8 1.79969 0.00000 -0.00023 -0.00020 -0.00044 1.79925 A9 1.92659 -0.00001 -0.00030 0.00009 -0.00021 1.92637 A10 1.96606 -0.00001 -0.00003 -0.00003 -0.00005 1.96601 A11 2.13859 -0.00005 -0.00010 -0.00007 -0.00017 2.13842 A12 2.17846 0.00006 0.00013 0.00010 0.00023 2.17869 A13 1.95366 0.00002 -0.00004 0.00001 -0.00004 1.95362 A14 2.19288 0.00001 -0.00008 0.00004 -0.00004 2.19283 A15 2.13663 -0.00002 0.00012 -0.00005 0.00007 2.13671 A16 1.89257 -0.00005 -0.00047 -0.00011 -0.00058 1.89199 A17 1.99813 0.00000 0.00009 -0.00008 0.00002 1.99814 A18 1.85126 0.00005 0.00047 0.00017 0.00063 1.85189 A19 2.00591 0.00004 0.00025 0.00008 0.00033 2.00624 A20 1.90258 0.00000 0.00014 -0.00009 0.00005 1.90263 A21 1.80334 -0.00003 -0.00043 0.00005 -0.00039 1.80296 A22 2.00907 0.00002 -0.00003 0.00000 -0.00003 2.00905 A23 2.19480 -0.00002 0.00030 -0.00006 0.00024 2.19504 A24 2.07889 -0.00001 -0.00025 0.00006 -0.00019 2.07870 A25 2.15427 0.00000 0.00006 -0.00003 0.00002 2.15430 A26 2.15876 0.00000 -0.00008 0.00005 -0.00003 2.15873 A27 1.97013 0.00000 0.00002 -0.00001 0.00001 1.97014 A28 2.15399 0.00000 -0.00005 0.00001 -0.00004 2.15395 A29 2.15694 0.00000 0.00007 -0.00001 0.00005 2.15699 A30 1.97225 0.00000 -0.00001 0.00000 -0.00001 1.97224 A31 1.86069 0.00005 -0.00009 0.00042 0.00033 1.86103 A32 1.68778 -0.00004 -0.00008 -0.00011 -0.00019 1.68759 A33 1.94748 0.00002 -0.00051 0.00002 -0.00049 1.94699 A34 2.04348 0.00000 -0.00010 0.00008 -0.00002 2.04346 D1 -0.88485 -0.00002 0.00029 -0.00009 0.00020 -0.88466 D2 3.13899 0.00001 0.00010 -0.00010 0.00000 3.13899 D3 1.04303 0.00000 0.00013 -0.00027 -0.00014 1.04289 D4 2.29344 -0.00001 0.00085 0.00042 0.00127 2.29471 D5 0.03411 0.00003 0.00066 0.00041 0.00107 0.03517 D6 -2.06186 0.00002 0.00069 0.00024 0.00093 -2.06093 D7 0.00099 0.00001 -0.00032 0.00060 0.00028 0.00127 D8 -3.10903 -0.00001 -0.00091 0.00036 -0.00056 -3.10959 D9 3.10307 0.00000 -0.00090 0.00006 -0.00083 3.10224 D10 -0.00696 -0.00002 -0.00149 -0.00018 -0.00167 -0.00863 D11 0.79208 0.00002 -0.00065 -0.00096 -0.00160 0.79048 D12 -2.36124 0.00003 -0.00011 -0.00134 -0.00145 -2.36269 D13 3.04842 0.00000 -0.00014 -0.00071 -0.00085 3.04756 D14 -0.10490 0.00002 0.00039 -0.00109 -0.00070 -0.10560 D15 -1.14895 -0.00003 -0.00074 -0.00086 -0.00160 -1.15055 D16 1.98092 -0.00001 -0.00021 -0.00124 -0.00145 1.97947 D17 0.99764 0.00000 -0.00037 -0.00025 -0.00062 0.99702 D18 -1.00832 -0.00002 0.00024 -0.00035 -0.00011 -1.00843 D19 3.02572 0.00003 -0.00032 -0.00012 -0.00045 3.02527 D20 1.01976 0.00001 0.00028 -0.00022 0.00007 1.01982 D21 -1.13260 -0.00002 -0.00081 -0.00049 -0.00130 -1.13390 D22 -3.13856 -0.00004 -0.00021 -0.00058 -0.00079 -3.13935 D23 0.10435 0.00004 0.00097 0.00133 0.00230 0.10666 D24 -3.03189 0.00004 0.00208 0.00172 0.00380 -3.02810 D25 -3.02520 0.00003 0.00043 0.00172 0.00215 -3.02305 D26 0.12174 0.00003 0.00153 0.00211 0.00364 0.12538 D27 -3.13068 0.00000 -0.00009 0.00072 0.00063 -3.13004 D28 0.01929 -0.00002 0.00040 -0.00053 -0.00013 0.01916 D29 -0.00227 0.00002 0.00051 0.00029 0.00080 -0.00146 D30 -3.13548 0.00000 0.00100 -0.00095 0.00004 -3.13544 D31 -0.94410 0.00000 -0.00082 -0.00081 -0.00162 -0.94572 D32 3.07374 -0.00001 -0.00083 -0.00076 -0.00159 3.07216 D33 1.09720 0.00000 -0.00064 -0.00088 -0.00152 1.09568 D34 2.19234 -0.00001 -0.00188 -0.00118 -0.00306 2.18928 D35 -0.07300 -0.00002 -0.00189 -0.00113 -0.00302 -0.07602 D36 -2.04954 -0.00001 -0.00170 -0.00125 -0.00296 -2.05249 D37 -3.13901 0.00000 -0.00043 0.00003 -0.00040 -3.13941 D38 0.00219 -0.00001 -0.00050 -0.00030 -0.00079 0.00140 D39 0.00846 0.00001 0.00078 0.00046 0.00124 0.00970 D40 -3.13352 0.00000 0.00072 0.00013 0.00085 -3.13267 D41 0.91299 0.00000 0.00052 -0.00030 0.00022 0.91321 D42 -2.25793 0.00001 0.00109 -0.00008 0.00101 -2.25692 D43 -3.10917 -0.00001 0.00045 -0.00044 0.00001 -3.10917 D44 0.00310 0.00000 0.00101 -0.00022 0.00079 0.00389 D45 -1.09506 -0.00003 0.00015 -0.00039 -0.00024 -1.09530 D46 2.01721 -0.00002 0.00071 -0.00017 0.00054 2.01775 D47 -1.11036 0.00002 0.00037 -0.00026 0.00012 -1.11025 D48 0.92422 -0.00001 0.00014 -0.00034 -0.00020 0.92402 D49 3.06516 0.00001 0.00026 -0.00026 0.00000 3.06516 D50 0.06918 -0.00003 -0.00034 0.00051 0.00017 0.06935 D51 -1.86561 -0.00007 -0.00006 0.00008 0.00002 -1.86559 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006187 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-6.890655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638752 -0.935633 0.342970 2 6 0 1.212531 -1.379930 0.314840 3 6 0 0.298172 -0.307188 0.846911 4 6 0 0.616036 1.037467 0.301553 5 6 0 1.697165 0.974910 -0.779289 6 6 0 2.897217 0.260073 -0.211410 7 1 0 -1.362956 0.187948 2.087454 8 1 0 3.380923 -1.602104 0.767239 9 1 0 1.052463 -2.368979 0.779872 10 6 0 -0.692212 -0.568064 1.704617 11 6 0 0.055672 2.183973 0.686355 12 1 0 1.918085 1.946065 -1.264508 13 1 0 3.871547 0.716918 -0.300864 14 1 0 0.313699 3.144718 0.262260 15 1 0 -0.903543 -1.552844 2.093852 16 1 0 -0.703808 2.250877 1.453504 17 16 0 0.780497 -1.438978 -1.514695 18 8 0 1.735570 -2.343346 -2.139421 19 8 0 1.142952 0.183338 -1.855939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494087 0.000000 3 C 2.475321 1.506628 0.000000 4 C 2.825990 2.489938 1.485446 0.000000 5 C 2.407535 2.641450 2.499096 1.530023 0.000000 6 C 1.343076 2.409298 2.863017 2.463993 1.507847 7 H 4.507696 3.497647 2.131537 2.797773 4.266364 8 H 1.083977 2.226196 3.344624 3.850818 3.444966 9 H 2.182127 1.104579 2.196459 3.467439 3.745426 10 C 3.617252 2.493723 1.335880 2.501566 3.776199 11 C 4.064745 3.765335 2.508080 1.332875 2.510865 12 H 3.377504 3.748918 3.487027 2.230119 1.107875 13 H 2.159915 3.441835 3.890397 3.326260 2.241291 14 H 4.696983 4.613361 3.501102 2.129192 2.776125 15 H 3.999299 2.769938 2.133223 3.497308 4.626895 16 H 4.749720 4.260478 2.813470 2.131043 3.518256 17 S 2.675329 1.880781 2.662849 3.075481 2.684764 18 O 2.993268 2.687961 3.889759 4.317592 3.586398 19 O 2.885259 2.675991 2.873964 2.379485 1.446691 6 7 8 9 10 6 C 0.000000 7 H 4.841389 0.000000 8 H 2.158571 5.239431 0.000000 9 H 3.361201 3.752585 2.451526 0.000000 10 C 4.152225 1.080748 4.305617 2.672515 0.000000 11 C 3.547076 2.821294 5.039664 4.661728 3.028184 12 H 2.215916 5.009177 4.342510 4.852669 4.685104 13 H 1.079828 5.777880 2.599889 4.317173 5.147915 14 H 3.901295 3.858108 5.674080 5.586998 4.108163 15 H 4.800696 1.800404 4.485418 2.493708 1.079794 16 H 4.438763 2.256556 5.656982 4.988120 2.830128 17 S 3.010952 4.496304 3.463531 2.490764 3.645728 18 O 3.441575 5.820204 3.421300 2.998260 4.880817 19 O 2.405788 4.672252 3.882960 3.670151 4.075536 11 12 13 14 15 11 C 0.000000 12 H 2.707591 0.000000 13 H 4.205680 2.501084 0.000000 14 H 1.081418 2.518302 4.343915 0.000000 15 H 4.106695 5.610930 5.804134 5.186858 0.000000 16 H 1.081575 3.788776 5.134657 1.803700 3.862412 17 S 4.300671 3.579835 3.959276 4.938192 3.983788 18 O 5.594969 4.381533 4.160276 6.156999 5.050783 19 O 3.412913 2.014406 3.185624 3.734194 4.775282 16 17 18 19 16 H 0.000000 17 S 4.962701 0.000000 18 O 6.321911 1.456135 0.000000 19 O 4.317135 1.696977 2.610687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542210 -0.123107 1.716252 2 6 0 -0.334286 0.962171 0.710649 3 6 0 1.071430 0.939625 0.169001 4 6 0 1.526044 -0.429527 -0.184972 5 6 0 0.400808 -1.457666 -0.051768 6 6 0 -0.172799 -1.358092 1.339154 7 1 0 2.807199 2.050340 -0.375856 8 1 0 -1.003791 0.129879 2.663852 9 1 0 -0.655679 1.957086 1.066944 10 6 0 1.801800 2.048280 0.020608 11 6 0 2.757939 -0.763932 -0.568593 12 1 0 0.674717 -2.482249 -0.372065 13 1 0 -0.278909 -2.256328 1.929018 14 1 0 3.049570 -1.774415 -0.820271 15 1 0 1.454488 3.034714 0.289452 16 1 0 3.569018 -0.054459 -0.661337 17 16 0 -1.368812 0.430314 -0.767262 18 8 0 -2.733315 0.270118 -0.284771 19 8 0 -0.612681 -1.069632 -1.008421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652793 0.9799815 0.8639832 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 351.2328626839 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000607 -0.000121 -0.000190 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340877200441E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9990 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 -0.000031160 -0.000198266 0.000115517 2 6 0.000160127 0.000088697 -0.000034918 3 6 -0.000035305 0.000063300 0.000001434 4 6 -0.000000233 -0.000074662 0.000005353 5 6 -0.000052691 -0.000043037 0.000013807 6 6 -0.000077727 0.000043929 -0.000037168 7 1 0.000003447 -0.000000002 0.000009444 8 1 -0.000031529 0.000077559 -0.000034834 9 1 -0.000002119 -0.000005781 0.000027279 10 6 -0.000013373 -0.000035432 -0.000015251 11 6 0.000016759 0.000027209 0.000004039 12 1 -0.000008037 0.000059230 -0.000025033 13 1 0.000060077 -0.000007731 -0.000002000 14 1 -0.000001896 0.000006635 0.000001867 15 1 -0.000006816 0.000000988 0.000005685 16 1 0.000001884 0.000002712 0.000001239 17 16 -0.000095380 0.000127982 0.000032226 18 8 0.000073609 -0.000114834 -0.000079035 19 8 0.000040362 -0.000018497 0.000010348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198266 RMS 0.000057224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153508 RMS 0.000027083 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -9.83D-07 DEPred=-6.89D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.02D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00344 0.01114 0.01374 0.01520 0.02206 Eigenvalues --- 0.02454 0.02512 0.02515 0.02912 0.03546 Eigenvalues --- 0.03934 0.04971 0.06049 0.06704 0.07543 Eigenvalues --- 0.08469 0.08976 0.10178 0.11579 0.13253 Eigenvalues --- 0.13965 0.15186 0.15523 0.16000 0.16002 Eigenvalues --- 0.16014 0.16044 0.17352 0.20360 0.24634 Eigenvalues --- 0.25063 0.28083 0.28858 0.33207 0.34366 Eigenvalues --- 0.34990 0.35250 0.35465 0.35562 0.35620 Eigenvalues --- 0.35694 0.38465 0.39707 0.42717 0.50145 Eigenvalues --- 0.50563 0.53328 0.58084 0.64015 0.72839 Eigenvalues --- 0.95701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.41634996D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53949 -0.54874 -0.17273 0.23923 -0.05725 Iteration 1 RMS(Cart)= 0.00090506 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82342 -0.00010 -0.00029 -0.00004 -0.00033 2.82309 R2 2.53805 0.00005 0.00011 0.00003 0.00014 2.53819 R3 2.04842 -0.00008 -0.00004 -0.00013 -0.00017 2.04825 R4 2.84711 0.00004 0.00013 0.00002 0.00015 2.84727 R5 2.08735 0.00002 0.00005 0.00000 0.00006 2.08741 R6 3.55416 0.00005 0.00002 0.00021 0.00023 3.55439 R7 2.80709 -0.00003 -0.00013 -0.00004 -0.00017 2.80692 R8 2.52445 0.00002 0.00000 0.00000 0.00000 2.52445 R9 2.89133 -0.00001 0.00001 0.00000 0.00001 2.89133 R10 2.51877 0.00003 0.00003 -0.00002 0.00001 2.51878 R11 2.84942 0.00000 -0.00008 0.00014 0.00006 2.84948 R12 2.09358 0.00006 -0.00001 0.00014 0.00013 2.09371 R13 2.73385 -0.00002 -0.00005 -0.00005 -0.00009 2.73376 R14 2.04058 0.00005 0.00004 0.00007 0.00011 2.04069 R15 2.04232 0.00000 -0.00001 0.00001 0.00000 2.04232 R16 2.04051 0.00000 0.00003 -0.00001 0.00002 2.04053 R17 2.04358 0.00000 0.00003 -0.00001 0.00002 2.04360 R18 2.04388 0.00000 -0.00001 0.00000 -0.00001 2.04387 R19 2.75170 0.00015 0.00037 -0.00001 0.00035 2.75205 R20 3.20682 -0.00002 0.00010 -0.00001 0.00009 3.20691 A1 2.02714 -0.00003 -0.00008 -0.00014 -0.00022 2.02692 A2 2.06930 0.00005 0.00044 0.00010 0.00054 2.06983 A3 2.18606 -0.00002 -0.00037 0.00004 -0.00033 2.18573 A4 1.94008 0.00003 0.00004 0.00028 0.00032 1.94039 A5 1.97869 -0.00002 0.00020 -0.00012 0.00008 1.97877 A6 1.82030 0.00002 0.00021 0.00007 0.00028 1.82058 A7 1.98332 -0.00002 -0.00023 -0.00011 -0.00034 1.98298 A8 1.79925 -0.00002 -0.00008 -0.00026 -0.00034 1.79891 A9 1.92637 0.00001 -0.00014 0.00015 0.00002 1.92639 A10 1.96601 -0.00001 -0.00009 -0.00003 -0.00012 1.96589 A11 2.13842 -0.00003 -0.00011 -0.00001 -0.00013 2.13829 A12 2.17869 0.00004 0.00021 0.00004 0.00025 2.17893 A13 1.95362 0.00000 0.00002 -0.00002 0.00000 1.95362 A14 2.19283 0.00003 0.00004 0.00006 0.00009 2.19293 A15 2.13671 -0.00003 -0.00006 -0.00003 -0.00009 2.13661 A16 1.89199 -0.00001 -0.00021 -0.00005 -0.00026 1.89174 A17 1.99814 -0.00001 -0.00005 -0.00007 -0.00012 1.99803 A18 1.85189 0.00002 0.00029 0.00016 0.00045 1.85234 A19 2.00624 0.00002 0.00018 0.00004 0.00021 2.00646 A20 1.90263 -0.00001 -0.00003 -0.00010 -0.00013 1.90250 A21 1.80296 0.00000 -0.00016 0.00004 -0.00012 1.80284 A22 2.00905 0.00002 0.00003 0.00008 0.00010 2.00915 A23 2.19504 -0.00004 -0.00002 -0.00024 -0.00026 2.19478 A24 2.07870 0.00002 -0.00001 0.00016 0.00015 2.07885 A25 2.15430 0.00000 0.00001 -0.00002 -0.00001 2.15428 A26 2.15873 0.00001 0.00001 0.00005 0.00006 2.15878 A27 1.97014 -0.00001 -0.00002 -0.00003 -0.00005 1.97009 A28 2.15395 0.00001 0.00001 0.00002 0.00003 2.15398 A29 2.15699 0.00000 0.00003 -0.00002 0.00000 2.15700 A30 1.97224 -0.00001 -0.00004 0.00000 -0.00004 1.97220 A31 1.86103 0.00002 0.00014 -0.00007 0.00007 1.86110 A32 1.68759 -0.00001 -0.00005 -0.00004 -0.00009 1.68750 A33 1.94699 0.00002 0.00006 -0.00010 -0.00003 1.94696 A34 2.04346 0.00001 -0.00003 0.00002 -0.00001 2.04344 D1 -0.88466 -0.00001 -0.00018 0.00014 -0.00004 -0.88470 D2 3.13899 0.00001 -0.00007 0.00015 0.00008 3.13907 D3 1.04289 -0.00001 -0.00015 -0.00001 -0.00016 1.04272 D4 2.29471 -0.00001 0.00020 0.00002 0.00022 2.29493 D5 0.03517 0.00001 0.00032 0.00003 0.00035 0.03552 D6 -2.06093 0.00000 0.00024 -0.00013 0.00010 -2.06083 D7 0.00127 0.00001 0.00018 0.00003 0.00022 0.00149 D8 -3.10959 0.00000 0.00041 0.00005 0.00045 -3.10913 D9 3.10224 0.00001 -0.00021 0.00016 -0.00005 3.10219 D10 -0.00863 0.00000 0.00001 0.00018 0.00019 -0.00844 D11 0.79048 0.00002 -0.00020 -0.00043 -0.00063 0.78985 D12 -2.36269 0.00002 -0.00007 -0.00061 -0.00068 -2.36337 D13 3.04756 0.00000 -0.00008 -0.00045 -0.00053 3.04703 D14 -0.10560 0.00000 0.00005 -0.00063 -0.00058 -0.10618 D15 -1.15055 -0.00001 -0.00041 -0.00049 -0.00090 -1.15145 D16 1.97947 -0.00001 -0.00028 -0.00067 -0.00095 1.97852 D17 0.99702 0.00000 0.00020 -0.00012 0.00008 0.99710 D18 -1.00843 -0.00002 0.00011 0.00002 0.00013 -1.00829 D19 3.02527 0.00004 0.00029 0.00011 0.00040 3.02567 D20 1.01982 0.00001 0.00020 0.00025 0.00045 1.02027 D21 -1.13390 0.00001 -0.00010 -0.00009 -0.00019 -1.13409 D22 -3.13935 -0.00001 -0.00019 0.00005 -0.00014 -3.13949 D23 0.10666 0.00002 0.00054 0.00060 0.00114 0.10779 D24 -3.02810 0.00002 0.00116 0.00074 0.00189 -3.02620 D25 -3.02305 0.00002 0.00040 0.00079 0.00119 -3.02186 D26 0.12538 0.00002 0.00102 0.00092 0.00195 0.12733 D27 -3.13004 -0.00001 0.00023 -0.00037 -0.00014 -3.13018 D28 0.01916 0.00000 -0.00029 0.00043 0.00014 0.01930 D29 -0.00146 -0.00001 0.00038 -0.00057 -0.00019 -0.00166 D30 -3.13544 0.00000 -0.00015 0.00023 0.00008 -3.13536 D31 -0.94572 0.00000 -0.00043 -0.00031 -0.00074 -0.94647 D32 3.07216 -0.00001 -0.00045 -0.00026 -0.00072 3.07144 D33 1.09568 -0.00001 -0.00042 -0.00037 -0.00079 1.09489 D34 2.18928 0.00000 -0.00103 -0.00044 -0.00147 2.18781 D35 -0.07602 -0.00001 -0.00105 -0.00039 -0.00144 -0.07746 D36 -2.05249 -0.00001 -0.00101 -0.00051 -0.00152 -2.05401 D37 -3.13941 0.00000 -0.00021 -0.00013 -0.00034 -3.13975 D38 0.00140 0.00000 -0.00040 0.00012 -0.00028 0.00112 D39 0.00970 0.00000 0.00047 0.00002 0.00049 0.01019 D40 -3.13267 0.00000 0.00028 0.00027 0.00055 -3.13212 D41 0.91321 0.00000 0.00005 -0.00002 0.00003 0.91324 D42 -2.25692 0.00000 -0.00016 -0.00004 -0.00020 -2.25711 D43 -3.10917 -0.00001 -0.00006 -0.00012 -0.00018 -3.10935 D44 0.00389 -0.00001 -0.00027 -0.00014 -0.00041 0.00348 D45 -1.09530 -0.00001 -0.00017 -0.00013 -0.00030 -1.09560 D46 2.01775 -0.00001 -0.00038 -0.00015 -0.00052 2.01723 D47 -1.11025 0.00001 0.00027 0.00021 0.00047 -1.10977 D48 0.92402 0.00000 0.00017 0.00018 0.00035 0.92437 D49 3.06516 0.00001 0.00027 0.00019 0.00046 3.06562 D50 0.06935 -0.00002 -0.00023 -0.00022 -0.00045 0.06890 D51 -1.86559 -0.00004 -0.00038 -0.00010 -0.00048 -1.86607 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003011 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-1.991232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638877 -0.935211 0.343289 2 6 0 1.212903 -1.379716 0.315200 3 6 0 0.297879 -0.307143 0.846700 4 6 0 0.615896 1.037443 0.301502 5 6 0 1.696642 0.974782 -0.779723 6 6 0 2.896928 0.260389 -0.211689 7 1 0 -1.364172 0.187340 2.086253 8 1 0 3.381507 -1.601020 0.767563 9 1 0 1.052850 -2.368571 0.780719 10 6 0 -0.693006 -0.568439 1.703698 11 6 0 0.056620 2.184189 0.687188 12 1 0 1.917077 1.945945 -1.265301 13 1 0 3.871311 0.717177 -0.301581 14 1 0 0.314999 3.144952 0.263322 15 1 0 -0.904259 -1.553295 2.092806 16 1 0 -0.702214 2.251321 1.454947 17 16 0 0.780485 -1.439528 -1.514344 18 8 0 1.735609 -2.344133 -2.139083 19 8 0 1.142829 0.182739 -1.856167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493913 0.000000 3 C 2.475512 1.506709 0.000000 4 C 2.825873 2.489831 1.485357 0.000000 5 C 2.407703 2.641310 2.499023 1.530028 0.000000 6 C 1.343150 2.409045 2.863099 2.463795 1.507882 7 H 4.508042 3.497657 2.131530 2.797978 4.266434 8 H 1.083886 2.226309 3.345017 3.850624 3.444941 9 H 2.182051 1.104608 2.196319 3.467204 3.745324 10 C 3.617551 2.493709 1.335880 2.501646 3.776152 11 C 4.064108 3.765207 2.508064 1.332880 2.510809 12 H 3.377813 3.748849 3.486941 2.230094 1.107942 13 H 2.159892 3.441586 3.890654 3.326260 2.241465 14 H 4.696226 4.613192 3.501084 2.129224 2.776062 15 H 3.999581 2.769907 2.133263 3.497365 4.626800 16 H 4.748964 4.260414 2.813519 2.131044 3.518211 17 S 2.675585 1.880902 2.662655 3.075674 2.684754 18 O 2.993849 2.688276 3.889897 4.318017 3.586722 19 O 2.885408 2.676007 2.873920 2.379856 1.446642 6 7 8 9 10 6 C 0.000000 7 H 4.841782 0.000000 8 H 2.158378 5.240099 0.000000 9 H 3.361091 3.752211 2.451928 0.000000 10 C 4.152504 1.080747 4.306301 2.672148 0.000000 11 C 3.546313 2.821957 5.038764 4.661421 3.028563 12 H 2.216147 5.009211 4.342586 4.852642 4.685041 13 H 1.079887 5.778646 2.599426 4.317051 5.148489 14 H 3.900346 3.858777 5.672917 5.586686 4.108531 15 H 4.800955 1.800381 4.486238 2.493295 1.079803 16 H 4.437940 2.257599 5.655953 4.987808 2.830726 17 S 3.010973 4.495614 3.463884 2.490907 3.644964 18 O 3.441954 5.819834 3.421957 2.998668 4.880392 19 O 2.405660 4.672018 3.882968 3.670211 4.075193 11 12 13 14 15 11 C 0.000000 12 H 2.707448 0.000000 13 H 4.204956 2.501532 0.000000 14 H 1.081429 2.518126 4.342875 0.000000 15 H 4.107047 5.610838 5.804670 5.187208 0.000000 16 H 1.081568 3.788626 5.133821 1.803682 3.863002 17 S 4.301401 3.579845 3.959214 4.939052 3.982817 18 O 5.595759 4.381917 4.160439 6.157901 5.050071 19 O 3.413841 2.014318 3.185432 3.735270 4.774806 16 17 18 19 16 H 0.000000 17 S 4.963613 0.000000 18 O 6.322835 1.456322 0.000000 19 O 4.318182 1.697023 2.610846 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541598 -0.124710 1.716388 2 6 0 -0.334265 0.961275 0.711686 3 6 0 1.071209 0.939739 0.169144 4 6 0 1.526245 -0.429017 -0.185448 5 6 0 0.401171 -1.457482 -0.053342 6 6 0 -0.172104 -1.359310 1.337854 7 1 0 2.805877 2.051869 -0.376303 8 1 0 -1.002942 0.126833 2.664385 9 1 0 -0.655528 1.955940 1.068884 10 6 0 1.800673 2.048975 0.020648 11 6 0 2.758551 -0.763172 -0.567984 12 1 0 0.675355 -2.481680 -0.374865 13 1 0 -0.278240 -2.258121 1.926948 14 1 0 3.050522 -1.773513 -0.819880 15 1 0 1.452895 3.035090 0.290097 16 1 0 3.569702 -0.053630 -0.659495 17 16 0 -1.369059 0.430734 -0.766664 18 8 0 -2.733682 0.269944 -0.284148 19 8 0 -0.612815 -1.068985 -1.009205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653034 0.9799692 0.8638840 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 351.2280260422 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000058 -0.000126 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) = -0.340880053392E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9990 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 0.000004174 -0.000046660 0.000019404 2 6 0.000026108 0.000018688 -0.000017334 3 6 -0.000006567 0.000002487 0.000003818 4 6 0.000006587 -0.000025994 -0.000004850 5 6 -0.000003137 -0.000034648 0.000017704 6 6 -0.000039856 0.000023899 -0.000031148 7 1 -0.000002897 0.000001762 0.000000893 8 1 -0.000028845 0.000028940 -0.000006856 9 1 0.000012546 -0.000010917 0.000010205 10 6 -0.000004701 -0.000013713 0.000000012 11 6 0.000007516 0.000023221 0.000001648 12 1 0.000003656 0.000029392 -0.000007284 13 1 0.000022743 0.000000027 0.000001773 14 1 -0.000003626 -0.000000056 0.000000306 15 1 -0.000005645 0.000003473 -0.000002774 16 1 -0.000002634 -0.000000065 0.000001558 17 16 0.000046136 0.000036650 -0.000004833 18 8 -0.000038120 -0.000000367 0.000002779 19 8 0.000006563 -0.000036119 0.000014977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046660 RMS 0.000018887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040225 RMS 0.000009864 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -2.85D-07 DEPred=-1.99D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.17D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.01097 0.01226 0.01623 0.02185 Eigenvalues --- 0.02428 0.02511 0.02516 0.02772 0.03449 Eigenvalues --- 0.04009 0.05010 0.05952 0.06594 0.07658 Eigenvalues --- 0.08518 0.09241 0.10055 0.11458 0.12854 Eigenvalues --- 0.13601 0.14972 0.15775 0.16000 0.16001 Eigenvalues --- 0.16020 0.16047 0.17561 0.20330 0.24662 Eigenvalues --- 0.24992 0.28005 0.29213 0.33246 0.33935 Eigenvalues --- 0.34569 0.35265 0.35469 0.35575 0.35592 Eigenvalues --- 0.35623 0.35776 0.39736 0.42798 0.49813 Eigenvalues --- 0.50557 0.53647 0.56278 0.63520 0.73947 Eigenvalues --- 1.00003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.48847547D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26748 -0.21788 -0.14034 0.09606 -0.00532 Iteration 1 RMS(Cart)= 0.00041845 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82309 -0.00003 -0.00005 -0.00006 -0.00011 2.82297 R2 2.53819 0.00002 0.00006 -0.00001 0.00005 2.53823 R3 2.04825 -0.00004 -0.00011 -0.00003 -0.00015 2.04810 R4 2.84727 0.00001 0.00004 0.00003 0.00006 2.84733 R5 2.08741 0.00001 0.00004 0.00002 0.00006 2.08746 R6 3.55439 0.00000 -0.00001 -0.00001 -0.00002 3.55437 R7 2.80692 0.00000 -0.00008 0.00005 -0.00003 2.80689 R8 2.52445 0.00001 -0.00002 0.00005 0.00003 2.52447 R9 2.89133 -0.00001 0.00000 0.00001 0.00000 2.89134 R10 2.51878 0.00002 -0.00002 0.00007 0.00005 2.51883 R11 2.84948 -0.00002 -0.00001 -0.00010 -0.00011 2.84937 R12 2.09371 0.00003 0.00006 0.00002 0.00007 2.09378 R13 2.73376 -0.00001 -0.00002 -0.00002 -0.00004 2.73372 R14 2.04069 0.00002 0.00007 0.00001 0.00008 2.04077 R15 2.04232 0.00000 0.00000 0.00001 0.00001 2.04233 R16 2.04053 0.00000 0.00000 -0.00001 -0.00001 2.04053 R17 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R18 2.04387 0.00000 -0.00001 0.00001 0.00001 2.04388 R19 2.75205 -0.00003 0.00009 -0.00005 0.00004 2.75209 R20 3.20691 -0.00003 -0.00001 -0.00004 -0.00005 3.20685 A1 2.02692 0.00000 -0.00010 0.00008 -0.00002 2.02691 A2 2.06983 0.00000 0.00018 -0.00006 0.00011 2.06995 A3 2.18573 0.00000 -0.00008 -0.00002 -0.00010 2.18563 A4 1.94039 0.00001 0.00005 0.00005 0.00011 1.94050 A5 1.97877 0.00000 -0.00002 0.00001 -0.00001 1.97876 A6 1.82058 0.00000 0.00012 0.00000 0.00013 1.82071 A7 1.98298 0.00000 -0.00010 0.00002 -0.00008 1.98289 A8 1.79891 -0.00001 -0.00006 -0.00015 -0.00021 1.79870 A9 1.92639 0.00001 0.00002 0.00005 0.00007 1.92646 A10 1.96589 -0.00001 -0.00005 -0.00002 -0.00007 1.96582 A11 2.13829 0.00000 -0.00004 0.00002 -0.00002 2.13828 A12 2.17893 0.00001 0.00009 0.00000 0.00009 2.17902 A13 1.95362 0.00000 0.00002 -0.00001 0.00002 1.95364 A14 2.19293 0.00001 0.00003 0.00002 0.00005 2.19297 A15 2.13661 -0.00001 -0.00005 -0.00001 -0.00006 2.13655 A16 1.89174 0.00001 -0.00001 -0.00002 -0.00003 1.89171 A17 1.99803 0.00000 -0.00006 -0.00002 -0.00008 1.99795 A18 1.85234 0.00000 0.00010 0.00002 0.00012 1.85247 A19 2.00646 0.00000 0.00005 -0.00001 0.00004 2.00649 A20 1.90250 0.00000 -0.00009 0.00000 -0.00009 1.90241 A21 1.80284 0.00001 0.00000 0.00004 0.00004 1.80288 A22 2.00915 0.00000 0.00004 -0.00004 0.00000 2.00915 A23 2.19478 -0.00001 -0.00011 0.00001 -0.00010 2.19469 A24 2.07885 0.00001 0.00007 0.00003 0.00010 2.07895 A25 2.15428 0.00000 -0.00001 -0.00001 -0.00001 2.15427 A26 2.15878 0.00001 0.00002 0.00002 0.00005 2.15883 A27 1.97009 0.00000 -0.00002 -0.00002 -0.00003 1.97006 A28 2.15398 0.00000 0.00001 0.00002 0.00003 2.15401 A29 2.15700 0.00000 0.00000 -0.00001 -0.00001 2.15699 A30 1.97220 0.00000 -0.00001 -0.00001 -0.00002 1.97219 A31 1.86110 0.00002 0.00006 0.00021 0.00028 1.86138 A32 1.68750 0.00000 -0.00001 0.00001 0.00000 1.68750 A33 1.94696 0.00001 0.00008 0.00000 0.00008 1.94703 A34 2.04344 0.00001 -0.00001 0.00002 0.00001 2.04346 D1 -0.88470 0.00000 -0.00015 0.00008 -0.00007 -0.88477 D2 3.13907 0.00000 -0.00004 0.00000 -0.00003 3.13904 D3 1.04272 -0.00001 -0.00013 -0.00007 -0.00020 1.04253 D4 2.29493 0.00000 -0.00009 0.00010 0.00001 2.29494 D5 0.03552 0.00000 0.00002 0.00002 0.00004 0.03556 D6 -2.06083 -0.00001 -0.00007 -0.00006 -0.00013 -2.06095 D7 0.00149 0.00000 0.00018 0.00003 0.00021 0.00170 D8 -3.10913 0.00000 0.00003 0.00011 0.00014 -3.10900 D9 3.10219 0.00000 0.00012 0.00002 0.00014 3.10233 D10 -0.00844 0.00000 -0.00003 0.00009 0.00007 -0.00837 D11 0.78985 0.00000 0.00000 -0.00032 -0.00032 0.78953 D12 -2.36337 0.00000 0.00001 -0.00057 -0.00056 -2.36393 D13 3.04703 0.00000 -0.00007 -0.00024 -0.00031 3.04672 D14 -0.10618 -0.00001 -0.00006 -0.00049 -0.00055 -0.10673 D15 -1.15145 0.00000 -0.00014 -0.00026 -0.00040 -1.15185 D16 1.97852 -0.00001 -0.00013 -0.00051 -0.00064 1.97788 D17 0.99710 0.00001 0.00019 0.00016 0.00034 0.99744 D18 -1.00829 0.00000 0.00009 0.00010 0.00019 -1.00811 D19 3.02567 0.00002 0.00027 0.00016 0.00042 3.02609 D20 1.02027 0.00001 0.00017 0.00010 0.00027 1.02054 D21 -1.13409 0.00002 0.00013 0.00012 0.00024 -1.13385 D22 -3.13949 0.00000 0.00003 0.00006 0.00008 -3.13940 D23 0.10779 0.00000 0.00013 0.00033 0.00046 0.10825 D24 -3.02620 0.00000 0.00023 0.00035 0.00058 -3.02563 D25 -3.02186 0.00001 0.00012 0.00058 0.00070 -3.02115 D26 0.12733 0.00000 0.00022 0.00060 0.00082 0.12815 D27 -3.13018 0.00000 -0.00009 0.00023 0.00015 -3.13003 D28 0.01930 0.00000 -0.00006 0.00002 -0.00004 0.01926 D29 -0.00166 0.00000 -0.00007 -0.00004 -0.00012 -0.00178 D30 -3.13536 -0.00001 -0.00005 -0.00026 -0.00031 -3.13567 D31 -0.94647 0.00000 -0.00006 -0.00022 -0.00028 -0.94675 D32 3.07144 0.00000 -0.00008 -0.00017 -0.00025 3.07120 D33 1.09489 0.00000 -0.00011 -0.00022 -0.00033 1.09456 D34 2.18781 0.00000 -0.00016 -0.00024 -0.00040 2.18742 D35 -0.07746 0.00000 -0.00017 -0.00019 -0.00036 -0.07782 D36 -2.05401 0.00000 -0.00021 -0.00023 -0.00045 -2.05446 D37 -3.13975 0.00000 -0.00003 0.00009 0.00006 -3.13969 D38 0.00112 0.00000 -0.00004 -0.00002 -0.00006 0.00107 D39 0.01019 0.00000 0.00008 0.00011 0.00019 0.01038 D40 -3.13212 0.00000 0.00007 0.00000 0.00007 -3.13205 D41 0.91324 0.00000 -0.00012 0.00001 -0.00010 0.91314 D42 -2.25711 0.00000 0.00002 -0.00006 -0.00004 -2.25715 D43 -3.10935 0.00000 -0.00016 -0.00005 -0.00021 -3.10955 D44 0.00348 0.00000 -0.00002 -0.00012 -0.00014 0.00334 D45 -1.09560 0.00000 -0.00018 -0.00001 -0.00019 -1.09579 D46 2.01723 0.00000 -0.00005 -0.00008 -0.00012 2.01711 D47 -1.10977 0.00000 0.00019 0.00005 0.00024 -1.10953 D48 0.92437 0.00000 0.00019 0.00004 0.00023 0.92460 D49 3.06562 0.00000 0.00021 0.00005 0.00025 3.06588 D50 0.06890 0.00000 -0.00021 -0.00004 -0.00025 0.06865 D51 -1.86607 -0.00002 -0.00029 -0.00028 -0.00057 -1.86664 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-4.805456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8809 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.53 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5079 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1079 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1342 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5928 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.233 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1762 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3749 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3116 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6163 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0701 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3741 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6374 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5153 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8437 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9342 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6454 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4189 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3885 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.4784 -DE/DX = 0.0 ! ! A18 A(4,5,19) 106.1315 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9616 -DE/DX = 0.0 ! ! A20 A(6,5,19) 109.005 -DE/DX = 0.0 ! ! A21 A(12,5,19) 103.2949 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1157 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7519 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1093 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4314 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.6893 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.878 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4141 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.5869 -DE/DX = 0.0 ! ! A30 A(14,11,16) 112.999 -DE/DX = 0.0 ! ! A31 A(2,17,18) 106.6333 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.6866 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5524 -DE/DX = 0.0 ! ! A34 A(5,19,17) 117.0808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6896 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8554 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 59.7437 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.49 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.035 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -118.0767 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0854 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1403 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7423 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4834 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.2549 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.411 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5821 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.0838 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -65.9733 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 113.3608 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 57.1296 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -57.7709 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) 173.3578 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 58.4573 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) -64.9787 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) -179.8793 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.1761 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.3887 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.1396 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.2956 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.3461 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) 1.1061 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.095 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) -179.6429 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2286 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9806 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 62.7327 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.3525 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.4383 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -117.6862 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8942 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 0.0644 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.584 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -179.4574 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.325 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3231 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.1526 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1994 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -62.7733 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 115.5787 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) -63.5852 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) 52.9623 -DE/DX = 0.0 ! ! D49 D(12,5,19,17) 175.6472 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) 3.9476 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) -106.9179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638877 -0.935211 0.343289 2 6 0 1.212903 -1.379716 0.315200 3 6 0 0.297879 -0.307143 0.846700 4 6 0 0.615896 1.037443 0.301502 5 6 0 1.696642 0.974782 -0.779723 6 6 0 2.896928 0.260389 -0.211689 7 1 0 -1.364172 0.187340 2.086253 8 1 0 3.381507 -1.601020 0.767563 9 1 0 1.052850 -2.368571 0.780719 10 6 0 -0.693006 -0.568439 1.703698 11 6 0 0.056620 2.184189 0.687188 12 1 0 1.917077 1.945945 -1.265301 13 1 0 3.871311 0.717177 -0.301581 14 1 0 0.314999 3.144952 0.263322 15 1 0 -0.904259 -1.553295 2.092806 16 1 0 -0.702214 2.251321 1.454947 17 16 0 0.780485 -1.439528 -1.514344 18 8 0 1.735609 -2.344133 -2.139083 19 8 0 1.142829 0.182739 -1.856167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493913 0.000000 3 C 2.475512 1.506709 0.000000 4 C 2.825873 2.489831 1.485357 0.000000 5 C 2.407703 2.641310 2.499023 1.530028 0.000000 6 C 1.343150 2.409045 2.863099 2.463795 1.507882 7 H 4.508042 3.497657 2.131530 2.797978 4.266434 8 H 1.083886 2.226309 3.345017 3.850624 3.444941 9 H 2.182051 1.104608 2.196319 3.467204 3.745324 10 C 3.617551 2.493709 1.335880 2.501646 3.776152 11 C 4.064108 3.765207 2.508064 1.332880 2.510809 12 H 3.377813 3.748849 3.486941 2.230094 1.107942 13 H 2.159892 3.441586 3.890654 3.326260 2.241465 14 H 4.696226 4.613192 3.501084 2.129224 2.776062 15 H 3.999581 2.769907 2.133263 3.497365 4.626800 16 H 4.748964 4.260414 2.813519 2.131044 3.518211 17 S 2.675585 1.880902 2.662655 3.075674 2.684754 18 O 2.993849 2.688276 3.889897 4.318017 3.586722 19 O 2.885408 2.676007 2.873920 2.379856 1.446642 6 7 8 9 10 6 C 0.000000 7 H 4.841782 0.000000 8 H 2.158378 5.240099 0.000000 9 H 3.361091 3.752211 2.451928 0.000000 10 C 4.152504 1.080747 4.306301 2.672148 0.000000 11 C 3.546313 2.821957 5.038764 4.661421 3.028563 12 H 2.216147 5.009211 4.342586 4.852642 4.685041 13 H 1.079887 5.778646 2.599426 4.317051 5.148489 14 H 3.900346 3.858777 5.672917 5.586686 4.108531 15 H 4.800955 1.800381 4.486238 2.493295 1.079803 16 H 4.437940 2.257599 5.655953 4.987808 2.830726 17 S 3.010973 4.495614 3.463884 2.490907 3.644964 18 O 3.441954 5.819834 3.421957 2.998668 4.880392 19 O 2.405660 4.672018 3.882968 3.670211 4.075193 11 12 13 14 15 11 C 0.000000 12 H 2.707448 0.000000 13 H 4.204956 2.501532 0.000000 14 H 1.081429 2.518126 4.342875 0.000000 15 H 4.107047 5.610838 5.804670 5.187208 0.000000 16 H 1.081568 3.788626 5.133821 1.803682 3.863002 17 S 4.301401 3.579845 3.959214 4.939052 3.982817 18 O 5.595759 4.381917 4.160439 6.157901 5.050071 19 O 3.413841 2.014318 3.185432 3.735270 4.774806 16 17 18 19 16 H 0.000000 17 S 4.963613 0.000000 18 O 6.322835 1.456322 0.000000 19 O 4.318182 1.697023 2.610846 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541598 -0.124710 1.716388 2 6 0 -0.334265 0.961275 0.711686 3 6 0 1.071209 0.939739 0.169144 4 6 0 1.526245 -0.429017 -0.185448 5 6 0 0.401171 -1.457482 -0.053342 6 6 0 -0.172104 -1.359310 1.337854 7 1 0 2.805877 2.051869 -0.376303 8 1 0 -1.002942 0.126833 2.664385 9 1 0 -0.655528 1.955940 1.068884 10 6 0 1.800673 2.048975 0.020648 11 6 0 2.758551 -0.763172 -0.567984 12 1 0 0.675355 -2.481680 -0.374865 13 1 0 -0.278240 -2.258121 1.926948 14 1 0 3.050522 -1.773513 -0.819880 15 1 0 1.452895 3.035090 0.290097 16 1 0 3.569702 -0.053630 -0.659495 17 16 0 -1.369059 0.430734 -0.766664 18 8 0 -2.733682 0.269944 -0.284148 19 8 0 -0.612815 -1.068985 -1.009205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653034 0.9799692 0.8638840 ********************************************************************** 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 -- -1.17486 -1.11393 -1.04102 -1.01047 -0.99282 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80176 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60075 -0.56065 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47411 -0.45595 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40023 -0.38628 -0.36634 -0.32436 Alpha virt. eigenvalues -- -0.01176 -0.00283 0.01385 0.03072 0.04614 Alpha virt. eigenvalues -- 0.05559 0.11177 0.11457 0.12666 0.13099 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18447 0.18838 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20260 0.20495 0.20581 0.20897 Alpha virt. eigenvalues -- 0.21123 0.21382 0.21589 0.21768 0.22627 Alpha virt. eigenvalues -- 0.22675 0.23116 0.26571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838385 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269297 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 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 0.834871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818509 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384533 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320827 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850717 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 H 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 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830688 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841005 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838198 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840582 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812503 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659658 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572704 Mulliken charges: 1 1 C -0.061992 2 C -0.422820 3 C 0.090301 4 C -0.047435 5 C 0.161615 6 C -0.269297 7 H 0.165129 8 H 0.154424 9 H 0.181491 10 C -0.384533 11 C -0.320827 12 H 0.149283 13 H 0.169312 14 H 0.158995 15 H 0.161802 16 H 0.159418 17 S 1.187497 18 O -0.659658 19 O -0.572704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092432 2 C -0.241329 3 C 0.090301 4 C -0.047435 5 C 0.310898 6 C -0.099985 10 C -0.057602 11 C -0.002414 17 S 1.187497 18 O -0.659658 19 O -0.572704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6560 Y= 1.1148 Z= 0.5377 Tot= 3.8598 N-N= 3.512280260422D+02 E-N=-6.304262573426D+02 KE=-3.450282794718D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |exercise3_endo_product_pm6||0,1|C,2.6388770076,-0.9352109724,0.343289 4308|C,1.2129025536,-1.3797158312,0.3151997583|C,0.2978792652,-0.30714 34928,0.8466995279|C,0.6158963818,1.0374426582,0.3015024135|C,1.696641 6761,0.9747816627,-0.7797229382|C,2.896928335,0.2603891594,-0.21168906 28|H,-1.3641719863,0.1873395358,2.0862526593|H,3.3815069648,-1.6010202 986,0.7675632537|H,1.0528499447,-2.3685709022,0.7807194599|C,-0.693005 7916,-0.5684390004,1.7036978282|C,0.0566202655,2.1841888012,0.68718817 62|H,1.9170768132,1.9459452598,-1.2653009762|H,3.8713108439,0.71717667 75,-0.3015805551|H,0.3149988559,3.1449520687,0.2633223334|H,-0.9042585 414,-1.5532949208,2.0928060555|H,-0.7022144669,2.2513207737,1.45494677 23|S,0.7804851066,-1.4395280912,-1.514343875|O,1.7356094404,-2.3441332 965,-2.1390834568|O,1.1428291918,0.182739249,-1.856167285||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.034088|RMSD=5.149e-009|RMSF=1.889e-005|D ipole=-0.6152758,0.6313899,1.2364605|PG=C01 [X(C8H8O2S1)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:31:38 2017. 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" -------------------------- exercise3_endo_product_pm6 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6388770076,-0.9352109724,0.3432894308 C,0,1.2129025536,-1.3797158312,0.3151997583 C,0,0.2978792652,-0.3071434928,0.8466995279 C,0,0.6158963818,1.0374426582,0.3015024135 C,0,1.6966416761,0.9747816627,-0.7797229382 C,0,2.896928335,0.2603891594,-0.2116890628 H,0,-1.3641719863,0.1873395358,2.0862526593 H,0,3.3815069648,-1.6010202986,0.7675632537 H,0,1.0528499447,-2.3685709022,0.7807194599 C,0,-0.6930057916,-0.5684390004,1.7036978282 C,0,0.0566202655,2.1841888012,0.6871881762 H,0,1.9170768132,1.9459452598,-1.2653009762 H,0,3.8713108439,0.7171766775,-0.3015805551 H,0,0.3149988559,3.1449520687,0.2633223334 H,0,-0.9042585414,-1.5532949208,2.0928060555 H,0,-0.7022144669,2.2513207737,1.4549467723 S,0,0.7804851066,-1.4395280912,-1.514343875 O,0,1.7356094404,-2.3441332965,-2.1390834568 O,0,1.1428291918,0.182739249,-1.856167285 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8809 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.53 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5079 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1079 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1342 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5928 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.233 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1762 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3749 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3116 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6163 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0701 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.3741 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6374 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5153 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8437 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9342 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6454 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4189 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3885 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.4784 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 106.1315 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9616 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 109.005 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 103.2949 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1157 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7519 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1093 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4314 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.6893 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.878 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4141 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.5869 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 112.999 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 106.6333 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.6866 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5524 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 117.0808 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.6896 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8554 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 59.7437 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 131.49 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.035 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -118.0767 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0854 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.1403 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 177.7423 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4834 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 45.2549 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -135.411 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 174.5821 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -6.0838 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -65.9733 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 113.3608 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 57.1296 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -57.7709 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) 173.3578 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) 58.4573 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) -64.9787 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) -179.8793 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 6.1761 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -173.3887 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -173.1396 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 7.2956 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -179.3461 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) 1.1061 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -0.095 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) -179.6429 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -54.2286 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 175.9806 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 62.7327 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 125.3525 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -4.4383 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -117.6862 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.8942 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) 0.0644 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.584 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) -179.4574 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 52.325 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -129.3231 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -178.1526 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 0.1994 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -62.7733 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 115.5787 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) -63.5852 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) 52.9623 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,17) 175.6472 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) 3.9476 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) -106.9179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638877 -0.935211 0.343289 2 6 0 1.212903 -1.379716 0.315200 3 6 0 0.297879 -0.307143 0.846700 4 6 0 0.615896 1.037443 0.301502 5 6 0 1.696642 0.974782 -0.779723 6 6 0 2.896928 0.260389 -0.211689 7 1 0 -1.364172 0.187340 2.086253 8 1 0 3.381507 -1.601020 0.767563 9 1 0 1.052850 -2.368571 0.780719 10 6 0 -0.693006 -0.568439 1.703698 11 6 0 0.056620 2.184189 0.687188 12 1 0 1.917077 1.945945 -1.265301 13 1 0 3.871311 0.717177 -0.301581 14 1 0 0.314999 3.144952 0.263322 15 1 0 -0.904259 -1.553295 2.092806 16 1 0 -0.702214 2.251321 1.454947 17 16 0 0.780485 -1.439528 -1.514344 18 8 0 1.735609 -2.344133 -2.139083 19 8 0 1.142829 0.182739 -1.856167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493913 0.000000 3 C 2.475512 1.506709 0.000000 4 C 2.825873 2.489831 1.485357 0.000000 5 C 2.407703 2.641310 2.499023 1.530028 0.000000 6 C 1.343150 2.409045 2.863099 2.463795 1.507882 7 H 4.508042 3.497657 2.131530 2.797978 4.266434 8 H 1.083886 2.226309 3.345017 3.850624 3.444941 9 H 2.182051 1.104608 2.196319 3.467204 3.745324 10 C 3.617551 2.493709 1.335880 2.501646 3.776152 11 C 4.064108 3.765207 2.508064 1.332880 2.510809 12 H 3.377813 3.748849 3.486941 2.230094 1.107942 13 H 2.159892 3.441586 3.890654 3.326260 2.241465 14 H 4.696226 4.613192 3.501084 2.129224 2.776062 15 H 3.999581 2.769907 2.133263 3.497365 4.626800 16 H 4.748964 4.260414 2.813519 2.131044 3.518211 17 S 2.675585 1.880902 2.662655 3.075674 2.684754 18 O 2.993849 2.688276 3.889897 4.318017 3.586722 19 O 2.885408 2.676007 2.873920 2.379856 1.446642 6 7 8 9 10 6 C 0.000000 7 H 4.841782 0.000000 8 H 2.158378 5.240099 0.000000 9 H 3.361091 3.752211 2.451928 0.000000 10 C 4.152504 1.080747 4.306301 2.672148 0.000000 11 C 3.546313 2.821957 5.038764 4.661421 3.028563 12 H 2.216147 5.009211 4.342586 4.852642 4.685041 13 H 1.079887 5.778646 2.599426 4.317051 5.148489 14 H 3.900346 3.858777 5.672917 5.586686 4.108531 15 H 4.800955 1.800381 4.486238 2.493295 1.079803 16 H 4.437940 2.257599 5.655953 4.987808 2.830726 17 S 3.010973 4.495614 3.463884 2.490907 3.644964 18 O 3.441954 5.819834 3.421957 2.998668 4.880392 19 O 2.405660 4.672018 3.882968 3.670211 4.075193 11 12 13 14 15 11 C 0.000000 12 H 2.707448 0.000000 13 H 4.204956 2.501532 0.000000 14 H 1.081429 2.518126 4.342875 0.000000 15 H 4.107047 5.610838 5.804670 5.187208 0.000000 16 H 1.081568 3.788626 5.133821 1.803682 3.863002 17 S 4.301401 3.579845 3.959214 4.939052 3.982817 18 O 5.595759 4.381917 4.160439 6.157901 5.050071 19 O 3.413841 2.014318 3.185432 3.735270 4.774806 16 17 18 19 16 H 0.000000 17 S 4.963613 0.000000 18 O 6.322835 1.456322 0.000000 19 O 4.318182 1.697023 2.610846 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541598 -0.124710 1.716388 2 6 0 -0.334265 0.961275 0.711686 3 6 0 1.071209 0.939739 0.169144 4 6 0 1.526245 -0.429017 -0.185448 5 6 0 0.401171 -1.457482 -0.053342 6 6 0 -0.172104 -1.359310 1.337854 7 1 0 2.805877 2.051869 -0.376303 8 1 0 -1.002942 0.126833 2.664385 9 1 0 -0.655528 1.955940 1.068884 10 6 0 1.800673 2.048975 0.020648 11 6 0 2.758551 -0.763172 -0.567984 12 1 0 0.675355 -2.481680 -0.374865 13 1 0 -0.278240 -2.258121 1.926948 14 1 0 3.050522 -1.773513 -0.819880 15 1 0 1.452895 3.035090 0.290097 16 1 0 3.569702 -0.053630 -0.659495 17 16 0 -1.369059 0.430734 -0.766664 18 8 0 -2.733682 0.269944 -0.284148 19 8 0 -0.612815 -1.068985 -1.009205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653034 0.9799692 0.8638840 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 351.2280260422 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.340880053403E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.08D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11393 -1.04102 -1.01047 -0.99282 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80176 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60075 -0.56065 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47411 -0.45595 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40023 -0.38628 -0.36634 -0.32436 Alpha virt. eigenvalues -- -0.01176 -0.00283 0.01385 0.03072 0.04614 Alpha virt. eigenvalues -- 0.05559 0.11177 0.11457 0.12666 0.13099 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18447 0.18838 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20260 0.20495 0.20581 0.20897 Alpha virt. eigenvalues -- 0.21123 0.21382 0.21589 0.21768 0.22627 Alpha virt. eigenvalues -- 0.22675 0.23116 0.26571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838385 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269297 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 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 0.834871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818509 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384533 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320827 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850717 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 H 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 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830688 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841005 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838198 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840582 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812503 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659658 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572705 Mulliken charges: 1 1 C -0.061992 2 C -0.422820 3 C 0.090301 4 C -0.047435 5 C 0.161615 6 C -0.269297 7 H 0.165129 8 H 0.154424 9 H 0.181491 10 C -0.384533 11 C -0.320827 12 H 0.149283 13 H 0.169312 14 H 0.158995 15 H 0.161802 16 H 0.159418 17 S 1.187497 18 O -0.659658 19 O -0.572705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092432 2 C -0.241329 3 C 0.090301 4 C -0.047435 5 C 0.310898 6 C -0.099985 10 C -0.057602 11 C -0.002414 17 S 1.187497 18 O -0.659658 19 O -0.572705 APT charges: 1 1 C 0.005114 2 C -0.587017 3 C 0.227646 4 C -0.057799 5 C 0.368054 6 C -0.387664 7 H 0.186280 8 H 0.172489 9 H 0.173996 10 C -0.514754 11 C -0.411216 12 H 0.105444 13 H 0.204241 14 H 0.206534 15 H 0.210539 16 H 0.174678 17 S 1.475938 18 O -0.774973 19 O -0.777517 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177604 2 C -0.413021 3 C 0.227646 4 C -0.057799 5 C 0.473498 6 C -0.183422 10 C -0.117935 11 C -0.030005 17 S 1.475938 18 O -0.774973 19 O -0.777517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6560 Y= 1.1148 Z= 0.5377 Tot= 3.8598 N-N= 3.512280260422D+02 E-N=-6.304262573622D+02 KE=-3.450282794578D+01 Exact polarizability: 118.143 -7.045 107.609 -5.885 8.014 57.149 Approx polarizability: 88.054 -8.793 85.193 -7.792 8.333 44.182 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 --- -0.4158 -0.2013 -0.1159 0.6423 1.7352 1.9317 Low frequencies --- 61.4413 114.7763 173.1042 Diagonal vibrational polarizability: 21.0996130 25.9977614 22.2729495 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 -- 61.4412 114.7763 173.1042 Red. masses -- 3.9433 6.6758 5.4265 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3060 3.4156 5.4970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 2 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 3 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 4 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 5 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 -0.01 -0.10 6 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 7 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 8 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 9 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 11 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 12 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 13 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 14 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 15 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 16 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 17 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 18 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 19 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 4 5 6 A A A Frequencies -- 217.2051 288.5837 300.4162 Red. masses -- 6.8246 8.0387 3.0540 Frc consts -- 0.1897 0.3944 0.1624 IR Inten -- 19.7469 10.7042 2.0118 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.11 0.08 0.02 0.02 0.06 0.02 0.03 2 6 0.00 0.02 0.06 0.03 0.04 0.03 -0.03 -0.03 -0.04 3 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 -0.02 -0.01 4 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 0.04 -0.01 0.02 5 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 0.01 0.01 0.03 6 6 0.18 0.04 0.05 -0.07 0.00 -0.06 0.08 0.02 0.05 7 1 0.06 -0.07 0.04 -0.15 0.35 -0.01 -0.16 0.34 0.16 8 1 0.47 0.04 0.23 0.22 0.03 0.08 0.15 0.06 0.07 9 1 0.05 0.02 0.10 -0.08 0.01 0.03 -0.05 -0.03 -0.06 10 6 0.06 -0.03 0.05 -0.12 0.19 0.07 -0.19 0.11 0.08 11 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 -0.04 -0.25 -0.04 12 1 -0.13 0.03 -0.10 -0.01 0.00 -0.02 -0.04 0.00 0.03 13 1 0.36 0.05 0.10 -0.13 -0.01 -0.10 0.20 0.04 0.10 14 1 -0.09 -0.13 0.13 -0.24 -0.10 0.16 -0.27 -0.33 0.01 15 1 0.13 -0.03 0.12 -0.20 0.11 0.26 -0.41 0.03 0.10 16 1 0.04 -0.17 0.15 -0.06 -0.16 0.22 0.09 -0.42 -0.16 17 16 -0.03 0.13 0.05 0.20 0.03 -0.06 -0.02 -0.01 -0.03 18 8 -0.11 -0.30 -0.34 0.29 -0.11 0.15 -0.01 0.05 0.02 19 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 0.12 0.09 -0.07 7 8 9 A A A Frequencies -- 349.1410 362.2854 394.3708 Red. masses -- 3.9308 4.6297 2.7059 Frc consts -- 0.2823 0.3580 0.2480 IR Inten -- 8.4793 12.1412 5.3204 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 3 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 4 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 5 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 6 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 7 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 8 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 6 0.04 -0.08 -0.01 0.11 0.16 -0.02 0.12 -0.03 -0.07 11 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 12 1 -0.09 -0.05 0.06 0.21 0.10 -0.01 0.09 0.08 -0.08 13 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 14 1 0.03 0.17 -0.01 -0.29 -0.19 0.01 -0.37 -0.13 -0.05 15 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 16 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 17 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 18 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 19 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 445.6536 470.4199 529.6890 Red. masses -- 3.3174 3.8489 3.1642 Frc consts -- 0.3882 0.5018 0.5231 IR Inten -- 15.1728 4.3087 20.8746 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 2 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 3 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 4 6 0.08 -0.03 0.22 0.05 -0.04 -0.05 0.07 0.04 -0.13 5 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 6 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 7 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 8 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 9 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 10 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 11 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 12 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 13 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 15 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 16 1 0.06 0.01 0.22 0.18 -0.08 0.47 0.15 -0.06 0.02 17 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 18 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 19 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 13 14 15 A A A Frequencies -- 559.9778 609.6140 615.3961 Red. masses -- 2.6939 2.2154 1.6010 Frc consts -- 0.4977 0.4851 0.3572 IR Inten -- 8.0432 10.6774 7.2991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 0.02 0.02 -0.05 2 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 -0.01 0.06 0.01 3 6 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 4 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 5 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 6 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 7 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 8 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 9 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 10 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 11 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 13 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 14 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 15 1 0.00 0.01 0.34 -0.13 0.09 -0.45 0.11 -0.05 0.29 16 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 17 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 18 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 19 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 17 18 A A A Frequencies -- 629.5030 699.5876 752.8206 Red. masses -- 2.6824 3.4287 4.6454 Frc consts -- 0.6263 0.9887 1.5512 IR Inten -- 58.3305 41.8853 4.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 4 6 0.01 0.03 -0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 5 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 6 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 7 1 -0.10 0.02 -0.32 0.12 0.05 0.37 0.03 0.07 0.06 8 1 0.11 0.09 0.04 -0.30 -0.21 -0.08 -0.31 -0.19 -0.05 9 1 -0.02 -0.06 -0.02 0.25 0.13 0.34 0.19 0.05 0.26 10 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 12 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 13 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 14 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 15 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 16 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 17 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 18 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 8 0.12 -0.20 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6596 841.1162 860.3571 Red. masses -- 2.2646 3.9868 1.9118 Frc consts -- 0.8964 1.6618 0.8338 IR Inten -- 11.3666 4.8963 7.3504 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 4 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 5 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 6 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 7 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 8 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 9 1 0.07 -0.07 -0.22 0.04 0.11 0.09 0.34 0.06 0.12 10 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 11 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 12 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 13 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 14 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 16 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 17 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 22 23 24 A A A Frequencies -- 930.1211 947.8187 965.4539 Red. masses -- 1.7850 1.5818 1.5875 Frc consts -- 0.9099 0.8372 0.8718 IR Inten -- 7.6758 4.3671 1.9467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 2 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 3 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 6 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 7 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 8 1 0.16 -0.06 0.06 0.15 -0.09 0.12 0.64 0.18 0.26 9 1 -0.12 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 11 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 12 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 13 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 14 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 16 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1027.1535 1030.3081 1041.7764 Red. masses -- 3.5230 1.3595 1.3570 Frc consts -- 2.1900 0.8503 0.8677 IR Inten -- 105.3049 34.9868 108.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 0.01 0.00 0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 5 6 0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 0.01 0.01 6 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 7 1 -0.01 0.10 -0.05 0.24 -0.09 0.61 -0.07 0.03 -0.19 8 1 0.09 0.07 0.03 0.02 0.00 0.01 -0.01 -0.04 -0.01 9 1 -0.17 -0.07 -0.10 -0.06 0.02 -0.10 0.03 -0.02 0.08 10 6 0.03 -0.03 0.01 -0.06 0.02 -0.15 0.02 0.00 0.04 11 6 -0.03 -0.07 0.02 0.01 -0.01 0.05 0.04 -0.02 0.15 12 1 0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 -0.03 0.11 13 1 0.13 0.27 0.45 0.01 0.00 0.01 0.00 -0.01 -0.04 14 1 0.18 0.06 -0.15 -0.05 0.04 -0.20 -0.19 0.10 -0.62 15 1 -0.14 -0.06 -0.06 0.24 -0.08 0.60 -0.07 0.03 -0.19 16 1 -0.20 0.16 0.04 -0.06 0.04 -0.20 -0.15 0.09 -0.63 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.3904 1076.7339 1086.1992 Red. masses -- 1.7460 4.2475 1.6097 Frc consts -- 1.1764 2.9014 1.1190 IR Inten -- 36.5160 180.3210 53.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 3 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 4 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 5 6 -0.03 0.05 0.13 0.00 0.04 0.06 -0.01 -0.01 -0.07 6 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 7 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 8 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 9 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 11 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 12 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 13 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 14 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 15 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 16 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 17 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 18 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4127 1146.6107 1192.3194 Red. masses -- 1.7661 1.1699 1.2256 Frc consts -- 1.2946 0.9062 1.0266 IR Inten -- 89.0072 2.0007 3.3418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 4 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 5 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 6 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 7 1 0.00 -0.01 0.00 0.00 0.05 0.01 -0.01 -0.05 -0.01 8 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 13 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 15 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 16 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 34 35 36 A A A Frequencies -- 1198.2859 1229.9731 1262.8848 Red. masses -- 1.9576 2.0943 1.8216 Frc consts -- 1.6561 1.8667 1.7117 IR Inten -- 21.0162 8.1461 42.6317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 4 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 5 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 7 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 8 1 -0.01 0.03 -0.01 0.00 0.06 -0.02 -0.02 0.53 -0.22 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 6 0.02 -0.05 -0.01 0.01 -0.03 -0.01 0.02 0.02 -0.01 11 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 12 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 13 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 16 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 17 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2651 1313.6080 1330.6848 Red. masses -- 2.1618 2.4547 1.2069 Frc consts -- 2.1900 2.4956 1.2591 IR Inten -- 14.3135 6.9649 18.6714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.11 0.02 0.09 -0.07 -0.01 -0.01 0.02 2 6 0.03 -0.10 0.03 -0.11 -0.04 0.09 0.05 0.02 -0.04 3 6 -0.09 0.06 0.04 0.16 -0.10 -0.08 -0.07 -0.01 0.02 4 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 5 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 6 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 7 1 0.02 0.29 0.03 -0.01 -0.26 -0.03 -0.01 0.57 0.07 8 1 0.07 -0.63 0.15 0.00 -0.12 0.00 0.00 -0.04 0.02 9 1 0.15 0.00 -0.06 -0.12 -0.03 0.03 -0.07 -0.05 0.06 10 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 12 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 13 1 0.20 -0.29 -0.35 0.15 -0.25 -0.31 -0.01 0.02 0.02 14 1 0.15 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 15 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 16 1 0.15 -0.19 -0.09 -0.39 0.48 0.18 -0.24 0.33 0.12 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2138 1734.3674 1790.8085 Red. masses -- 1.4360 8.5853 9.7853 Frc consts -- 1.5425 15.2156 18.4893 IR Inten -- 48.5015 12.5708 9.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 4 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.23 0.00 0.07 5 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.17 -0.52 -0.20 0.00 0.01 0.00 7 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 8 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 10 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 11 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.04 -0.06 12 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 13 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 14 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 16 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1805.0229 2706.5221 2720.0304 Red. masses -- 9.9162 1.0677 1.0706 Frc consts -- 19.0353 4.6082 4.6669 IR Inten -- 0.7731 56.3913 41.1161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.18 0.01 -0.07 8 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 11 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 13 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 1 -0.09 0.26 0.07 0.03 -0.09 -0.02 0.01 -0.02 -0.01 15 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 16 1 -0.21 -0.19 0.03 -0.05 -0.04 0.01 -0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.8049 2728.9541 2756.2571 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7831 4.7973 4.8028 IR Inten -- 86.4385 70.7778 107.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 8 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 9 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.10 0.03 10 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 11 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 -0.02 0.10 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.33 -0.21 14 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 15 1 -0.03 0.11 0.03 0.16 -0.59 -0.14 0.00 -0.01 0.00 16 1 0.55 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2773.4346 2781.2625 2789.7492 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.4150 176.5932 145.0718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 8 1 0.16 -0.09 -0.33 0.01 -0.01 -0.02 -0.02 0.01 0.05 9 1 0.02 -0.05 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 10 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 12 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 13 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 14 1 0.02 -0.08 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 16 1 0.06 0.06 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1083.731171841.630492089.10122 X 0.99940 0.01028 -0.03311 Y -0.01003 0.99992 0.00778 Z 0.03319 -0.00745 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66530 0.97997 0.86388 Zero-point vibrational energy 353087.1 (Joules/Mol) 84.38983 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.40 165.14 249.06 312.51 415.21 (Kelvin) 432.23 502.34 521.25 567.41 641.20 676.83 762.10 805.68 877.10 885.42 905.71 1006.55 1083.14 1179.31 1210.18 1237.86 1338.24 1363.70 1389.07 1477.84 1482.38 1498.88 1538.61 1549.18 1562.80 1604.83 1649.71 1715.48 1724.06 1769.65 1817.01 1886.62 1889.99 1914.56 1942.65 2495.36 2576.57 2597.02 3894.08 3913.51 3918.94 3926.35 3965.63 3990.35 4001.61 4013.82 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.317 Vibration 1 0.597 1.973 4.410 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.982 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138804D-45 -45.857597 -105.591020 Total V=0 0.100116D+17 16.000505 36.842524 Vib (Bot) 0.221820D-59 -59.653999 -137.358410 Vib (Bot) 1 0.336041D+01 0.526393 1.212064 Vib (Bot) 2 0.178259D+01 0.251053 0.578070 Vib (Bot) 3 0.116300D+01 0.065580 0.151003 Vib (Bot) 4 0.911738D+00 -0.040130 -0.092402 Vib (Bot) 5 0.663172D+00 -0.178374 -0.410720 Vib (Bot) 6 0.632896D+00 -0.198668 -0.457449 Vib (Bot) 7 0.528733D+00 -0.276764 -0.637272 Vib (Bot) 8 0.505157D+00 -0.296573 -0.682885 Vib (Bot) 9 0.453806D+00 -0.343130 -0.790087 Vib (Bot) 10 0.386154D+00 -0.413240 -0.951520 Vib (Bot) 11 0.358434D+00 -0.445591 -1.026010 Vib (Bot) 12 0.302017D+00 -0.519968 -1.197270 Vib (Bot) 13 0.277557D+00 -0.556648 -1.281729 Vib (Bot) 14 0.242516D+00 -0.615259 -1.416686 Vib (Bot) 15 0.238790D+00 -0.621983 -1.432169 Vib (V=0) 0.159994D+03 2.204102 5.075133 Vib (V=0) 1 0.389741D+01 0.590776 1.360311 Vib (V=0) 2 0.235139D+01 0.371325 0.855006 Vib (V=0) 3 0.176593D+01 0.246973 0.568675 Vib (V=0) 4 0.153984D+01 0.187476 0.431678 Vib (V=0) 5 0.133054D+01 0.124028 0.285585 Vib (V=0) 6 0.130657D+01 0.116133 0.267406 Vib (V=0) 7 0.122771D+01 0.089095 0.205149 Vib (V=0) 8 0.121076D+01 0.083059 0.191251 Vib (V=0) 9 0.117523D+01 0.070124 0.161466 Vib (V=0) 10 0.113176D+01 0.053752 0.123770 Vib (V=0) 11 0.111520D+01 0.047354 0.109037 Vib (V=0) 12 0.108414D+01 0.035084 0.080783 Vib (V=0) 13 0.107187D+01 0.030143 0.069407 Vib (V=0) 14 0.105571D+01 0.023545 0.054214 Vib (V=0) 15 0.105409D+01 0.022880 0.052682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730951D+06 5.863888 13.502102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004174 -0.000046660 0.000019404 2 6 0.000026108 0.000018687 -0.000017334 3 6 -0.000006569 0.000002487 0.000003815 4 6 0.000006589 -0.000025993 -0.000004847 5 6 -0.000003138 -0.000034648 0.000017704 6 6 -0.000039854 0.000023898 -0.000031147 7 1 -0.000002897 0.000001762 0.000000893 8 1 -0.000028846 0.000028940 -0.000006856 9 1 0.000012546 -0.000010917 0.000010206 10 6 -0.000004700 -0.000013713 0.000000013 11 6 0.000007515 0.000023221 0.000001647 12 1 0.000003656 0.000029392 -0.000007284 13 1 0.000022744 0.000000027 0.000001773 14 1 -0.000003625 -0.000000056 0.000000307 15 1 -0.000005645 0.000003472 -0.000002775 16 1 -0.000002634 -0.000000065 0.000001558 17 16 0.000046130 0.000036647 -0.000004831 18 8 -0.000038118 -0.000000368 0.000002778 19 8 0.000006566 -0.000036113 0.000014976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046660 RMS 0.000018887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040225 RMS 0.000009864 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02934 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05572 0.05672 0.08166 0.08478 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09955 0.10557 Eigenvalues --- 0.10641 0.10684 0.13683 0.14406 0.14871 Eigenvalues --- 0.15880 0.16370 0.19897 0.25077 0.25901 Eigenvalues --- 0.26170 0.26821 0.26904 0.27138 0.27828 Eigenvalues --- 0.28046 0.28222 0.30537 0.32657 0.34453 Eigenvalues --- 0.36097 0.43419 0.48652 0.64708 0.77178 Eigenvalues --- 0.78159 Angle between quadratic step and forces= 68.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090727 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82309 -0.00003 0.00000 -0.00011 -0.00011 2.82298 R2 2.53819 0.00002 0.00000 0.00005 0.00005 2.53823 R3 2.04825 -0.00004 0.00000 -0.00014 -0.00014 2.04811 R4 2.84727 0.00001 0.00000 0.00002 0.00002 2.84728 R5 2.08741 0.00001 0.00000 0.00005 0.00005 2.08746 R6 3.55439 0.00000 0.00000 0.00005 0.00005 3.55444 R7 2.80692 0.00000 0.00000 0.00000 0.00000 2.80692 R8 2.52445 0.00001 0.00000 0.00000 0.00000 2.52445 R9 2.89133 -0.00001 0.00000 0.00002 0.00002 2.89135 R10 2.51878 0.00002 0.00000 0.00002 0.00002 2.51880 R11 2.84948 -0.00002 0.00000 -0.00012 -0.00012 2.84936 R12 2.09371 0.00003 0.00000 0.00012 0.00012 2.09383 R13 2.73376 -0.00001 0.00000 -0.00002 -0.00002 2.73373 R14 2.04069 0.00002 0.00000 0.00007 0.00007 2.04077 R15 2.04232 0.00000 0.00000 0.00002 0.00002 2.04233 R16 2.04053 0.00000 0.00000 -0.00002 -0.00002 2.04051 R17 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R18 2.04387 0.00000 0.00000 0.00001 0.00001 2.04388 R19 2.75205 -0.00003 0.00000 -0.00010 -0.00010 2.75194 R20 3.20691 -0.00003 0.00000 -0.00019 -0.00019 3.20672 A1 2.02692 0.00000 0.00000 0.00006 0.00006 2.02699 A2 2.06983 0.00000 0.00000 -0.00001 -0.00001 2.06983 A3 2.18573 0.00000 0.00000 -0.00005 -0.00005 2.18568 A4 1.94039 0.00001 0.00000 0.00025 0.00025 1.94064 A5 1.97877 0.00000 0.00000 -0.00017 -0.00017 1.97860 A6 1.82058 0.00000 0.00000 0.00021 0.00021 1.82079 A7 1.98298 0.00000 0.00000 0.00007 0.00007 1.98305 A8 1.79891 -0.00001 0.00000 -0.00053 -0.00053 1.79838 A9 1.92639 0.00001 0.00000 0.00015 0.00015 1.92654 A10 1.96589 -0.00001 0.00000 -0.00011 -0.00011 1.96578 A11 2.13829 0.00000 0.00000 0.00006 0.00006 2.13835 A12 2.17893 0.00001 0.00000 0.00005 0.00005 2.17898 A13 1.95362 0.00000 0.00000 0.00003 0.00003 1.95365 A14 2.19293 0.00001 0.00000 0.00003 0.00003 2.19296 A15 2.13661 -0.00001 0.00000 -0.00006 -0.00006 2.13655 A16 1.89174 0.00001 0.00000 -0.00009 -0.00009 1.89165 A17 1.99803 0.00000 0.00000 -0.00008 -0.00008 1.99794 A18 1.85234 0.00000 0.00000 0.00022 0.00022 1.85256 A19 2.00646 0.00000 0.00000 0.00008 0.00008 2.00654 A20 1.90250 0.00000 0.00000 -0.00015 -0.00015 1.90235 A21 1.80284 0.00001 0.00000 0.00003 0.00003 1.80287 A22 2.00915 0.00000 0.00000 -0.00006 -0.00006 2.00909 A23 2.19478 -0.00001 0.00000 -0.00011 -0.00011 2.19467 A24 2.07885 0.00001 0.00000 0.00017 0.00017 2.07902 A25 2.15428 0.00000 0.00000 -0.00003 -0.00003 2.15426 A26 2.15878 0.00001 0.00000 0.00005 0.00005 2.15884 A27 1.97009 0.00000 0.00000 -0.00002 -0.00002 1.97007 A28 2.15398 0.00000 0.00000 0.00005 0.00005 2.15403 A29 2.15700 0.00000 0.00000 -0.00004 -0.00004 2.15696 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 1.86110 0.00002 0.00000 0.00021 0.00021 1.86131 A32 1.68750 0.00000 0.00000 -0.00001 -0.00001 1.68749 A33 1.94696 0.00001 0.00000 0.00041 0.00041 1.94737 A34 2.04344 0.00001 0.00000 0.00009 0.00009 2.04353 D1 -0.88470 0.00000 0.00000 0.00011 0.00011 -0.88459 D2 3.13907 0.00000 0.00000 -0.00006 -0.00006 3.13901 D3 1.04272 -0.00001 0.00000 -0.00029 -0.00029 1.04244 D4 2.29493 0.00000 0.00000 -0.00003 -0.00003 2.29490 D5 0.03552 0.00000 0.00000 -0.00020 -0.00020 0.03532 D6 -2.06083 -0.00001 0.00000 -0.00042 -0.00042 -2.06125 D7 0.00149 0.00000 0.00000 0.00018 0.00018 0.00167 D8 -3.10913 0.00000 0.00000 0.00012 0.00012 -3.10901 D9 3.10219 0.00000 0.00000 0.00033 0.00033 3.10252 D10 -0.00844 0.00000 0.00000 0.00027 0.00027 -0.00817 D11 0.78985 0.00000 0.00000 -0.00081 -0.00081 0.78904 D12 -2.36337 0.00000 0.00000 -0.00131 -0.00131 -2.36468 D13 3.04703 0.00000 0.00000 -0.00076 -0.00076 3.04627 D14 -0.10618 -0.00001 0.00000 -0.00127 -0.00127 -0.10745 D15 -1.15145 0.00000 0.00000 -0.00089 -0.00089 -1.15234 D16 1.97852 -0.00001 0.00000 -0.00139 -0.00139 1.97713 D17 0.99710 0.00001 0.00000 0.00099 0.00099 0.99809 D18 -1.00829 0.00000 0.00000 0.00050 0.00050 -1.00780 D19 3.02567 0.00002 0.00000 0.00113 0.00113 3.02680 D20 1.02027 0.00001 0.00000 0.00064 0.00064 1.02091 D21 -1.13409 0.00002 0.00000 0.00098 0.00098 -1.13311 D22 -3.13949 0.00000 0.00000 0.00049 0.00049 -3.13900 D23 0.10779 0.00000 0.00000 0.00099 0.00099 0.10879 D24 -3.02620 0.00000 0.00000 0.00127 0.00127 -3.02493 D25 -3.02186 0.00001 0.00000 0.00151 0.00151 -3.02034 D26 0.12733 0.00000 0.00000 0.00179 0.00179 0.12912 D27 -3.13018 0.00000 0.00000 0.00029 0.00029 -3.12989 D28 0.01930 0.00000 0.00000 0.00023 0.00023 0.01953 D29 -0.00166 0.00000 0.00000 -0.00028 -0.00028 -0.00194 D30 -3.13536 -0.00001 0.00000 -0.00034 -0.00034 -3.13570 D31 -0.94647 0.00000 0.00000 -0.00065 -0.00065 -0.94712 D32 3.07144 0.00000 0.00000 -0.00062 -0.00062 3.07082 D33 1.09489 0.00000 0.00000 -0.00075 -0.00075 1.09414 D34 2.18781 0.00000 0.00000 -0.00092 -0.00092 2.18690 D35 -0.07746 0.00000 0.00000 -0.00089 -0.00089 -0.07835 D36 -2.05401 0.00000 0.00000 -0.00102 -0.00102 -2.05503 D37 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 D38 0.00112 0.00000 0.00000 -0.00005 -0.00005 0.00107 D39 0.01019 0.00000 0.00000 0.00031 0.00031 0.01050 D40 -3.13212 0.00000 0.00000 0.00025 0.00025 -3.13187 D41 0.91324 0.00000 0.00000 -0.00006 -0.00006 0.91319 D42 -2.25711 0.00000 0.00000 -0.00001 -0.00001 -2.25712 D43 -3.10935 0.00000 0.00000 -0.00018 -0.00018 -3.10953 D44 0.00348 0.00000 0.00000 -0.00013 -0.00013 0.00335 D45 -1.09560 0.00000 0.00000 -0.00019 -0.00019 -1.09579 D46 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D47 -1.10977 0.00000 0.00000 0.00061 0.00061 -1.10916 D48 0.92437 0.00000 0.00000 0.00055 0.00055 0.92492 D49 3.06562 0.00000 0.00000 0.00060 0.00060 3.06622 D50 0.06890 0.00000 0.00000 -0.00062 -0.00062 0.06828 D51 -1.86607 -0.00002 0.00000 -0.00096 -0.00096 -1.86703 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:31:41 2017.