Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.63881 -1.12833 -0.14966 C -1.47327 -1.39913 0.56971 C -0.51388 -0.39165 0.74201 C -0.74991 0.89567 0.21519 C -1.94219 1.1716 -0.46244 C -2.87741 0.1536 -0.65983 H 0.95561 -1.71649 1.63484 H -3.36391 -1.92293 -0.32261 H -1.29388 -2.39772 0.96304 C 0.82734 -0.67004 1.31314 C 0.37285 1.88403 0.26679 H -2.12612 2.16712 -0.86345 H -3.78748 0.35312 -1.22258 H 0.63007 2.18802 1.29969 O 1.56026 1.31692 -0.32079 S 2.00434 -0.2874 -0.06553 O 1.66848 -1.21873 -1.13468 H 0.19772 2.78966 -0.34646 H 1.0651 -0.0427 2.18748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 estimate D2E/DX2 ! ! R2 R(1,6) 1.4002 estimate D2E/DX2 ! ! R3 R(1,8) 1.0895 estimate D2E/DX2 ! ! R4 R(2,3) 1.4018 estimate D2E/DX2 ! ! R5 R(2,9) 1.0882 estimate D2E/DX2 ! ! R6 R(3,4) 1.4108 estimate D2E/DX2 ! ! R7 R(3,10) 1.4841 estimate D2E/DX2 ! ! R8 R(4,5) 1.3989 estimate D2E/DX2 ! ! R9 R(4,11) 1.4967 estimate D2E/DX2 ! ! R10 R(5,6) 1.3964 estimate D2E/DX2 ! ! R11 R(5,12) 1.0889 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.1023 estimate D2E/DX2 ! ! R14 R(10,16) 1.8527 estimate D2E/DX2 ! ! R15 R(10,19) 1.1021 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,15) 1.4411 estimate D2E/DX2 ! ! R18 R(11,18) 1.1077 estimate D2E/DX2 ! ! R19 R(15,16) 1.6841 estimate D2E/DX2 ! ! R20 R(16,17) 1.4571 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5015 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.7301 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.7662 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6872 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.1233 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.1509 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6947 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.0722 estimate D2E/DX2 ! ! A9 A(4,3,10) 117.7779 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.2288 estimate D2E/DX2 ! ! A11 A(3,4,11) 117.6571 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.7229 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.7029 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.1789 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.0868 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1201 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9127 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9622 estimate D2E/DX2 ! ! A19 A(3,10,7) 113.3007 estimate D2E/DX2 ! ! A20 A(3,10,16) 104.4195 estimate D2E/DX2 ! ! A21 A(3,10,19) 113.1729 estimate D2E/DX2 ! ! A22 A(7,10,16) 109.8352 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.4851 estimate D2E/DX2 ! ! A24 A(16,10,19) 109.6182 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.8182 estimate D2E/DX2 ! ! A26 A(4,11,15) 110.1316 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.7171 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.2805 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.1954 estimate D2E/DX2 ! ! A30 A(15,11,18) 103.0786 estimate D2E/DX2 ! ! A31 A(11,15,16) 122.0288 estimate D2E/DX2 ! ! A32 A(10,16,15) 98.1643 estimate D2E/DX2 ! ! A33 A(10,16,17) 105.5195 estimate D2E/DX2 ! ! A34 A(15,16,17) 115.9048 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -2.228 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.973 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 177.2393 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.5057 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.5768 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7638 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -178.8903 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2966 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5541 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -170.5302 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2985 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 7.2142 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.7582 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -172.187 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 173.1789 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.2337 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -3.5041 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 115.9813 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -124.8651 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -175.7331 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -56.2478 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 62.9059 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -2.4065 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6283 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 170.2457 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -7.7195 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -67.1735 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 52.6594 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 167.7652 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 119.9933 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -120.1739 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -5.0681 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.7447 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -177.4419 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.7118 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5252 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 57.8123 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -62.0483 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 179.6104 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 59.7499 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -63.721 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 176.4185 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -40.1326 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 83.002 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -161.7983 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -11.9829 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 99.7437 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638807 -1.128329 -0.149663 2 6 0 -1.473269 -1.399128 0.569707 3 6 0 -0.513880 -0.391654 0.742010 4 6 0 -0.749906 0.895667 0.215193 5 6 0 -1.942188 1.171597 -0.462435 6 6 0 -2.877407 0.153599 -0.659825 7 1 0 0.955607 -1.716485 1.634837 8 1 0 -3.363911 -1.922925 -0.322607 9 1 0 -1.293877 -2.397721 0.963039 10 6 0 0.827336 -0.670035 1.313143 11 6 0 0.372852 1.884026 0.266789 12 1 0 -2.126123 2.167119 -0.863450 13 1 0 -3.787477 0.353120 -1.222576 14 1 0 0.630065 2.188023 1.299688 15 8 0 1.560263 1.316924 -0.320786 16 16 0 2.004345 -0.287400 -0.065527 17 8 0 1.668482 -1.218726 -1.134677 18 1 0 0.197719 2.789655 -0.346455 19 1 0 1.065095 -0.042696 2.187480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419315 1.401827 0.000000 4 C 2.792423 2.432081 1.410829 0.000000 5 C 2.423379 2.809596 2.436084 1.398876 0.000000 6 C 1.400191 2.427821 2.801554 2.417143 1.396394 7 H 4.055882 2.671078 2.170647 3.427463 4.597476 8 H 1.089527 2.155253 3.406006 3.881586 3.408360 9 H 2.158309 1.088154 2.163690 3.420758 3.897732 10 C 3.789984 2.525284 1.484099 2.478832 3.770219 11 C 4.279930 3.778759 2.488141 1.496697 2.529572 12 H 3.410618 3.898497 3.424054 2.161951 1.088903 13 H 2.159925 3.411482 3.889823 3.404170 2.157037 14 H 4.876918 4.221912 2.876517 2.179595 3.279434 15 O 4.862174 4.168001 2.889783 2.408654 3.508325 16 S 4.719439 3.705841 2.646591 3.010706 4.226267 17 O 4.419408 3.578836 2.994780 3.484452 4.382065 18 H 4.840992 4.601897 3.436838 2.191034 2.685287 19 H 4.512175 3.301574 2.168944 2.839836 4.188115 6 7 8 9 10 6 C 0.000000 7 H 4.843004 0.000000 8 H 2.159248 4.746835 0.000000 9 H 3.413281 2.444499 2.482611 0.000000 10 C 4.277394 1.102270 4.670328 2.758082 0.000000 11 C 3.796995 3.895489 5.366904 4.647161 2.797256 12 H 2.158739 5.551655 4.307330 4.986628 4.637879 13 H 1.088451 5.911423 2.483895 4.308373 5.364067 14 H 4.503436 3.932364 5.956809 4.984369 2.864890 15 O 4.600129 3.659459 5.894414 4.857253 2.674867 16 S 4.937527 2.456293 5.617758 4.048416 1.852698 17 O 4.772197 2.902785 5.145905 3.816545 2.645829 18 H 4.062437 4.980483 5.907130 5.554143 3.888462 19 H 4.867135 1.766061 5.426960 3.551077 1.102066 11 12 13 14 15 11 C 0.000000 12 H 2.757256 0.000000 13 H 4.676561 2.485892 0.000000 14 H 1.107002 3.503737 5.407713 0.000000 15 O 1.441109 3.821879 5.508218 2.061557 0.000000 16 S 2.736292 4.870535 5.940895 3.143275 1.684109 17 O 3.642778 5.092793 5.678549 4.313975 2.665267 18 H 1.107657 2.460707 4.752481 1.805179 2.006520 19 H 2.807225 4.937138 5.944124 2.439986 2.895713 16 17 18 19 16 S 0.000000 17 O 1.457139 0.000000 18 H 3.579258 4.341838 0.000000 19 H 2.453184 3.575451 3.898125 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643503 -1.015013 -0.196692 2 6 0 -1.467584 -1.405473 0.446781 3 6 0 -0.463289 -0.458786 0.692331 4 6 0 -0.663742 0.886230 0.316579 5 6 0 -1.864837 1.278202 -0.283907 6 6 0 -2.846216 0.322919 -0.556388 7 1 0 0.979112 -1.926368 1.383267 8 1 0 -3.405244 -1.758772 -0.428301 9 1 0 -1.316268 -2.447009 0.723162 10 6 0 0.883059 -0.847009 1.181390 11 6 0 0.499098 1.821139 0.434263 12 1 0 -2.021057 2.317694 -0.568090 13 1 0 -3.764907 0.616068 -1.061159 14 1 0 0.801076 2.000670 1.484039 15 8 0 1.643357 1.278529 -0.253515 16 16 0 2.030156 -0.359301 -0.189304 17 8 0 1.623137 -1.155119 -1.340071 18 1 0 0.341291 2.794233 -0.070801 19 1 0 1.173633 -0.328235 2.109286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8413134 0.8484038 0.7013841 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3153010493 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) = -0.732356326053E-01 A.U. after 21 cycles NFock= 20 Conv=0.79D-08 -V/T= 0.9979 ********************************************************************** 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 -- -1.15960 -1.10439 -1.06980 -0.99619 -0.97785 Alpha occ. eigenvalues -- -0.91564 -0.86750 -0.80225 -0.78176 -0.71231 Alpha occ. eigenvalues -- -0.64671 -0.62118 -0.60813 -0.58181 -0.55524 Alpha occ. eigenvalues -- -0.54621 -0.52835 -0.52013 -0.51342 -0.48919 Alpha occ. eigenvalues -- -0.47631 -0.46725 -0.44856 -0.44189 -0.40700 Alpha occ. eigenvalues -- -0.39984 -0.35871 -0.35443 -0.31966 Alpha virt. eigenvalues -- -0.00262 0.00371 0.00972 0.03265 0.05216 Alpha virt. eigenvalues -- 0.08940 0.11916 0.12639 0.13761 0.16167 Alpha virt. eigenvalues -- 0.16926 0.17526 0.17955 0.18004 0.18992 Alpha virt. eigenvalues -- 0.19337 0.19991 0.20194 0.21146 0.21261 Alpha virt. eigenvalues -- 0.21523 0.22167 0.22225 0.22532 0.22847 Alpha virt. eigenvalues -- 0.23890 0.24160 0.27533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.104392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187848 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.910040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121675 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.110859 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810774 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.600350 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.007132 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852979 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849666 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.875609 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.581974 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.791964 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.662742 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850532 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.813152 Mulliken charges: 1 1 C -0.104392 2 C -0.187848 3 C 0.089960 4 C -0.121675 5 C -0.110859 6 C -0.169504 7 H 0.189226 8 H 0.145548 9 H 0.155644 10 C -0.600350 11 C -0.007132 12 H 0.147021 13 H 0.150334 14 H 0.124391 15 O -0.581974 16 S 1.208036 17 O -0.662742 18 H 0.149468 19 H 0.186848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041156 2 C -0.032205 3 C 0.089960 4 C -0.121675 5 C 0.036162 6 C -0.019171 10 C -0.224275 11 C 0.266727 15 O -0.581974 16 S 1.208036 17 O -0.662742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0606 Y= 1.0015 Z= 3.9867 Tot= 4.1110 N-N= 3.463153010493D+02 E-N=-6.209460698517D+02 KE=-3.448835611124D+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 -0.001395905 0.000164498 0.001381324 2 6 -0.000560854 -0.000272230 -0.000193061 3 6 -0.000006808 -0.000664141 -0.001186843 4 6 0.000372061 -0.000792506 -0.001729870 5 6 -0.000182963 -0.000536786 -0.000641281 6 6 -0.001265321 0.000173561 0.001309956 7 1 -0.000038073 -0.000060129 -0.000050474 8 1 -0.000162510 0.000064773 0.000235850 9 1 -0.000047495 -0.000024466 -0.000020408 10 6 -0.000320058 -0.000628402 -0.000335030 11 6 0.000104925 -0.000346280 -0.001764488 12 1 0.000001894 -0.000058980 -0.000089173 13 1 -0.000143663 0.000055039 0.000243941 14 1 -0.000157388 0.000087929 -0.000199826 15 8 0.002116889 0.000260118 0.001508000 16 16 0.002004413 -0.000213108 0.002676351 17 8 -0.000240133 0.003016004 -0.000889619 18 1 0.000038659 -0.000138773 -0.000257836 19 1 -0.000117667 -0.000086120 0.000002488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016004 RMS 0.000900478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004147025 RMS 0.001221584 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01014 0.01273 0.01499 0.01714 0.02011 Eigenvalues --- 0.02095 0.02104 0.02110 0.02116 0.02121 Eigenvalues --- 0.02125 0.04878 0.06361 0.06625 0.07181 Eigenvalues --- 0.08315 0.08756 0.09723 0.11761 0.11913 Eigenvalues --- 0.14939 0.15987 0.15990 0.15999 0.15999 Eigenvalues --- 0.18550 0.21994 0.22147 0.22668 0.22762 Eigenvalues --- 0.23388 0.24432 0.31376 0.32849 0.32920 Eigenvalues --- 0.32959 0.33432 0.33455 0.34867 0.34940 Eigenvalues --- 0.34992 0.35027 0.35954 0.38354 0.40028 Eigenvalues --- 0.41738 0.44163 0.45533 0.45953 0.46120 Eigenvalues --- 0.92821 RFO step: Lambda=-2.91466094D-03 EMin= 1.01405997D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06813994 RMS(Int)= 0.00215065 Iteration 2 RMS(Cart)= 0.00278140 RMS(Int)= 0.00026328 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00026328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63839 0.00028 0.00000 0.00049 0.00035 2.63874 R2 2.64598 -0.00018 0.00000 -0.00055 -0.00077 2.64521 R3 2.05891 0.00002 0.00000 0.00007 0.00007 2.05897 R4 2.64907 0.00130 0.00000 0.00289 0.00297 2.65204 R5 2.05631 0.00001 0.00000 0.00002 0.00002 2.05633 R6 2.66608 0.00003 0.00000 0.00158 0.00191 2.66799 R7 2.80454 0.00132 0.00000 0.00378 0.00381 2.80835 R8 2.64349 0.00112 0.00000 0.00255 0.00269 2.64618 R9 2.82835 0.00200 0.00000 0.00779 0.00787 2.83622 R10 2.63880 0.00061 0.00000 0.00127 0.00119 2.63999 R11 2.05773 -0.00002 0.00000 -0.00006 -0.00006 2.05767 R12 2.05687 0.00000 0.00000 0.00001 0.00001 2.05689 R13 2.08299 0.00004 0.00000 0.00011 0.00011 2.08310 R14 3.50109 0.00099 0.00000 0.00458 0.00461 3.50571 R15 2.08260 -0.00007 0.00000 -0.00021 -0.00021 2.08239 R16 2.09193 -0.00020 0.00000 -0.00060 -0.00060 2.09133 R17 2.72330 0.00010 0.00000 -0.00078 -0.00088 2.72242 R18 2.09317 0.00002 0.00000 0.00007 0.00007 2.09324 R19 3.18250 -0.00084 0.00000 -0.00403 -0.00417 3.17833 R20 2.75359 -0.00122 0.00000 -0.00131 -0.00131 2.75228 A1 2.10315 -0.00036 0.00000 -0.00170 -0.00185 2.10130 A2 2.08968 0.00020 0.00000 0.00095 0.00102 2.09071 A3 2.09031 0.00016 0.00000 0.00073 0.00080 2.09112 A4 2.08894 0.00063 0.00000 0.00350 0.00328 2.09222 A5 2.09655 -0.00034 0.00000 -0.00113 -0.00160 2.09495 A6 2.09703 -0.00024 0.00000 -0.00061 -0.00107 2.09595 A7 2.08907 -0.00013 0.00000 -0.00012 -0.00028 2.08878 A8 2.13056 0.00107 0.00000 0.00223 0.00128 2.13184 A9 2.05561 -0.00085 0.00000 0.00536 0.00471 2.06032 A10 2.09839 -0.00072 0.00000 -0.00354 -0.00395 2.09444 A11 2.05350 -0.00082 0.00000 0.00791 0.00703 2.06053 A12 2.12447 0.00165 0.00000 0.00394 0.00270 2.12716 A13 2.08921 0.00074 0.00000 0.00444 0.00425 2.09346 A14 2.09752 -0.00031 0.00000 -0.00117 -0.00177 2.09575 A15 2.09591 -0.00039 0.00000 -0.00152 -0.00213 2.09378 A16 2.09649 -0.00008 0.00000 -0.00026 -0.00035 2.09614 A17 2.09287 0.00002 0.00000 0.00001 0.00005 2.09292 A18 2.09374 0.00006 0.00000 0.00029 0.00033 2.09407 A19 1.97747 -0.00127 0.00000 -0.00142 -0.00165 1.97582 A20 1.82246 0.00362 0.00000 0.02725 0.02707 1.84954 A21 1.97524 -0.00076 0.00000 -0.01078 -0.01065 1.96459 A22 1.91699 0.00065 0.00000 0.00553 0.00542 1.92241 A23 1.85852 0.00044 0.00000 -0.00451 -0.00456 1.85395 A24 1.91320 -0.00277 0.00000 -0.01616 -0.01604 1.89716 A25 1.96905 -0.00164 0.00000 -0.01299 -0.01285 1.95620 A26 1.92216 0.00415 0.00000 0.02785 0.02774 1.94990 A27 1.98474 -0.00014 0.00000 0.00092 0.00067 1.98541 A28 1.87240 -0.00231 0.00000 -0.01399 -0.01399 1.85841 A29 1.90582 0.00034 0.00000 -0.00360 -0.00365 1.90217 A30 1.79906 -0.00037 0.00000 0.00253 0.00249 1.80155 A31 2.12980 -0.00107 0.00000 0.00379 0.00310 2.13291 A32 1.71329 0.00016 0.00000 0.00779 0.00728 1.72057 A33 1.84166 0.00196 0.00000 0.00970 0.00989 1.85155 A34 2.02292 -0.00277 0.00000 -0.02722 -0.02710 1.99582 D1 -0.03889 0.00119 0.00000 0.03856 0.03861 -0.00028 D2 -3.14112 -0.00012 0.00000 -0.01293 -0.01283 3.12923 D3 3.09341 0.00100 0.00000 0.03634 0.03632 3.12973 D4 -0.00883 -0.00031 0.00000 -0.01514 -0.01512 -0.02394 D5 0.01007 -0.00004 0.00000 -0.00379 -0.00384 0.00623 D6 3.13747 -0.00018 0.00000 -0.00089 -0.00097 3.13650 D7 -3.12222 0.00015 0.00000 -0.00158 -0.00156 -3.12378 D8 0.00518 0.00001 0.00000 0.00132 0.00131 0.00649 D9 0.02712 -0.00116 0.00000 -0.03348 -0.03347 -0.00634 D10 -2.97631 -0.00187 0.00000 -0.09843 -0.09827 -3.07458 D11 3.12935 0.00015 0.00000 0.01801 0.01799 -3.13585 D12 0.12591 -0.00057 0.00000 -0.04694 -0.04681 0.07910 D13 0.01323 -0.00002 0.00000 -0.00606 -0.00615 0.00709 D14 -3.00523 -0.00107 0.00000 -0.08098 -0.08097 -3.08620 D15 3.02254 0.00081 0.00000 0.05591 0.05577 3.07831 D16 0.00408 -0.00024 0.00000 -0.01902 -0.01906 -0.01498 D17 -0.06116 0.00090 0.00000 0.08772 0.08776 0.02660 D18 2.02426 0.00333 0.00000 0.11112 0.11120 2.13546 D19 -2.17931 0.00187 0.00000 0.10306 0.10305 -2.07626 D20 -3.06712 0.00015 0.00000 0.02437 0.02434 -3.04278 D21 -0.98171 0.00258 0.00000 0.04777 0.04778 -0.93392 D22 1.09791 0.00111 0.00000 0.03971 0.03963 1.13755 D23 -0.04200 0.00117 0.00000 0.04070 0.04081 -0.00119 D24 3.13511 -0.00014 0.00000 -0.01610 -0.01603 3.11908 D25 2.97135 0.00207 0.00000 0.11899 0.11886 3.09021 D26 -0.13473 0.00077 0.00000 0.06219 0.06202 -0.07271 D27 -1.17240 -0.00058 0.00000 -0.02479 -0.02469 -1.19709 D28 0.91908 -0.00173 0.00000 -0.03184 -0.03197 0.88710 D29 2.92805 0.00045 0.00000 -0.00981 -0.00974 2.91831 D30 2.09428 -0.00146 0.00000 -0.10035 -0.10051 1.99377 D31 -2.09743 -0.00261 0.00000 -0.10740 -0.10780 -2.20523 D32 -0.08846 -0.00044 0.00000 -0.08537 -0.08556 -0.17402 D33 0.03045 -0.00113 0.00000 -0.03582 -0.03591 -0.00546 D34 -3.09694 -0.00099 0.00000 -0.03872 -0.03878 -3.13572 D35 3.13656 0.00017 0.00000 0.02094 0.02087 -3.12575 D36 0.00917 0.00031 0.00000 0.01804 0.01801 0.02717 D37 1.00901 -0.00123 0.00000 -0.02091 -0.02101 0.98800 D38 -1.08295 0.00108 0.00000 0.00240 0.00232 -1.08063 D39 3.13479 -0.00028 0.00000 -0.00378 -0.00370 3.13109 D40 1.04283 0.00204 0.00000 0.01954 0.01963 1.06246 D41 -1.11214 -0.00098 0.00000 -0.01545 -0.01540 -1.12754 D42 3.07908 0.00134 0.00000 0.00787 0.00793 3.08701 D43 -0.70045 0.00171 0.00000 0.05405 0.05400 -0.64645 D44 1.44866 0.00074 0.00000 0.04615 0.04595 1.49461 D45 -2.82391 0.00002 0.00000 0.03762 0.03740 -2.78652 D46 -0.20914 -0.00011 0.00000 -0.02419 -0.02414 -0.23329 D47 1.74086 0.00130 0.00000 -0.01784 -0.01799 1.72286 Item Value Threshold Converged? Maximum Force 0.004147 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.316299 0.001800 NO RMS Displacement 0.067979 0.001200 NO Predicted change in Energy=-1.651072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683881 -1.118051 -0.108388 2 6 0 -1.485031 -1.411248 0.544768 3 6 0 -0.500872 -0.419670 0.677955 4 6 0 -0.727881 0.866909 0.142721 5 6 0 -1.933864 1.151067 -0.509728 6 6 0 -2.911105 0.160207 -0.631665 7 1 0 0.951331 -1.751069 1.590736 8 1 0 -3.442436 -1.892075 -0.220752 9 1 0 -1.319300 -2.403566 0.959427 10 6 0 0.825005 -0.698522 1.288550 11 6 0 0.377071 1.877784 0.241711 12 1 0 -2.118816 2.148853 -0.904512 13 1 0 -3.846495 0.378848 -1.143505 14 1 0 0.557232 2.196287 1.286149 15 8 0 1.626270 1.351724 -0.246361 16 16 0 2.084057 -0.247360 0.002943 17 8 0 1.835860 -1.126881 -1.131110 18 1 0 0.217690 2.776025 -0.386577 19 1 0 1.010083 -0.094631 2.191522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396359 0.000000 3 C 2.423138 1.403401 0.000000 4 C 2.798046 2.434116 1.411841 0.000000 5 C 2.423324 2.806933 2.435421 1.400297 0.000000 6 C 1.399784 2.426346 2.803674 2.421894 1.397023 7 H 4.062327 2.673086 2.171333 3.430789 4.599858 8 H 1.089562 2.156073 3.410052 3.887534 3.408814 9 H 2.157512 1.088165 2.164461 3.422396 3.895064 10 C 3.799963 2.529319 1.486113 2.484945 3.777054 11 C 4.297328 3.791701 2.497877 1.500861 2.536375 12 H 3.409660 3.895692 3.423341 2.162124 1.088871 13 H 2.159594 3.410458 3.892113 3.408568 2.157812 14 H 4.840907 4.211270 2.886644 2.173979 3.243951 15 O 4.969530 4.235575 2.918378 2.434842 3.575497 16 S 4.848065 3.792967 2.677161 3.027892 4.285104 17 O 4.634015 3.730651 3.038615 3.488641 4.448143 18 H 4.864189 4.615184 3.444130 2.195218 2.699044 19 H 4.470162 3.266630 2.163220 2.853535 4.185133 6 7 8 9 10 6 C 0.000000 7 H 4.848758 0.000000 8 H 2.159404 4.754636 0.000000 9 H 3.411502 2.445418 2.482368 0.000000 10 C 4.287558 1.102329 4.681198 2.759264 0.000000 11 C 3.811163 3.913849 5.386497 4.660767 2.816713 12 H 2.157981 5.555310 4.306809 4.983775 4.645767 13 H 1.088457 5.918763 2.484317 4.307071 5.375735 14 H 4.455670 3.978656 5.914626 4.978631 2.907169 15 O 4.707011 3.668486 6.017863 4.922653 2.683559 16 S 5.051780 2.462782 5.770378 4.140885 1.855140 17 O 4.943655 2.929240 5.410609 3.994410 2.657080 18 H 4.085576 4.994254 5.934239 5.567964 3.904787 19 H 4.838496 1.763004 5.373528 3.503608 1.101952 11 12 13 14 15 11 C 0.000000 12 H 2.759848 0.000000 13 H 4.690858 2.484937 0.000000 14 H 1.106685 3.458682 5.347814 0.000000 15 O 1.440643 3.885132 5.630499 2.050540 0.000000 16 S 2.736247 4.922343 6.072720 3.154239 1.681901 17 O 3.611193 5.140160 5.878481 4.303658 2.640112 18 H 1.107694 2.474038 4.778807 1.802608 2.008082 19 H 2.844800 4.940512 5.910410 2.504612 2.900845 16 17 18 19 16 S 0.000000 17 O 1.456446 0.000000 18 H 3.574340 4.290161 0.000000 19 H 2.442668 3.575938 3.938927 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726231 -0.987081 -0.185396 2 6 0 -1.522921 -1.421268 0.374374 3 6 0 -0.487141 -0.502629 0.604148 4 6 0 -0.667371 0.854653 0.259768 5 6 0 -1.878227 1.280118 -0.300267 6 6 0 -2.906703 0.360318 -0.519074 7 1 0 0.926100 -2.011262 1.268574 8 1 0 -3.525370 -1.703433 -0.373445 9 1 0 -1.393194 -2.467957 0.642174 10 6 0 0.842313 -0.922370 1.118836 11 6 0 0.488844 1.791755 0.453661 12 1 0 -2.026230 2.330312 -0.546899 13 1 0 -3.846145 0.689383 -0.959418 14 1 0 0.718110 1.953725 1.524153 15 8 0 1.694112 1.283502 -0.150044 16 16 0 2.080044 -0.353494 -0.140508 17 8 0 1.752223 -1.055000 -1.374063 18 1 0 0.353916 2.774770 -0.038743 19 1 0 1.086044 -0.458629 2.088289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8936148 0.8153728 0.6769442 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0719947678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.017360 0.006568 0.000829 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752363838318E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045658 -0.000105025 -0.000304212 2 6 -0.000192895 0.001518561 0.002417661 3 6 0.000267426 -0.000432046 -0.000852613 4 6 0.001292864 -0.000466290 -0.000798591 5 6 -0.000063948 0.000531997 0.002989143 6 6 0.000141907 0.000020215 -0.000037470 7 1 0.000191837 -0.000018331 -0.000922387 8 1 -0.000049409 0.000112650 0.000259024 9 1 0.000475746 -0.000254779 -0.000911554 10 6 -0.000061110 0.000688242 -0.002647650 11 6 -0.000316975 -0.002249717 -0.002395798 12 1 0.000551653 -0.000338161 -0.001224477 13 1 0.000012917 0.000090265 0.000089057 14 1 -0.000565991 0.000391436 0.000638671 15 8 -0.000334134 0.000616732 0.001687061 16 16 -0.000738585 -0.001318369 0.002822366 17 8 -0.000315231 0.001685811 -0.000644247 18 1 -0.000050472 -0.000702026 -0.000755227 19 1 -0.000291257 0.000228835 0.000591241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989143 RMS 0.001050007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015299 RMS 0.000710995 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-03 DEPred=-1.65D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0729D+00 Trust test= 1.21D+00 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01014 0.01466 0.01674 0.01892 Eigenvalues --- 0.02018 0.02097 0.02112 0.02115 0.02119 Eigenvalues --- 0.02632 0.04720 0.06340 0.06391 0.07180 Eigenvalues --- 0.07692 0.08995 0.09933 0.11866 0.12097 Eigenvalues --- 0.14626 0.15996 0.15999 0.15999 0.16001 Eigenvalues --- 0.19016 0.21717 0.22000 0.22607 0.23070 Eigenvalues --- 0.23601 0.24615 0.31786 0.32850 0.32923 Eigenvalues --- 0.33413 0.33437 0.33863 0.34868 0.34940 Eigenvalues --- 0.34992 0.35027 0.36153 0.38562 0.40342 Eigenvalues --- 0.41743 0.44208 0.45836 0.45959 0.46419 Eigenvalues --- 0.92796 RFO step: Lambda=-1.09476382D-03 EMin= 7.92159838D-03 Quartic linear search produced a step of 0.62398. Iteration 1 RMS(Cart)= 0.06465066 RMS(Int)= 0.00232926 Iteration 2 RMS(Cart)= 0.00271040 RMS(Int)= 0.00044452 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00044451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63874 -0.00007 0.00022 -0.00058 -0.00048 2.63825 R2 2.64521 -0.00015 -0.00048 -0.00076 -0.00142 2.64379 R3 2.05897 -0.00007 0.00004 -0.00035 -0.00031 2.05867 R4 2.65204 -0.00118 0.00186 -0.00474 -0.00283 2.64921 R5 2.05633 -0.00004 0.00001 -0.00020 -0.00019 2.05615 R6 2.66799 -0.00144 0.00119 -0.00367 -0.00220 2.66580 R7 2.80835 -0.00144 0.00238 -0.00779 -0.00534 2.80301 R8 2.64618 -0.00125 0.00168 -0.00479 -0.00299 2.64319 R9 2.83622 -0.00202 0.00491 -0.00989 -0.00495 2.83126 R10 2.63999 -0.00025 0.00074 -0.00137 -0.00068 2.63931 R11 2.05767 0.00004 -0.00004 0.00020 0.00016 2.05783 R12 2.05689 -0.00003 0.00001 -0.00016 -0.00015 2.05673 R13 2.08310 -0.00021 0.00007 -0.00104 -0.00097 2.08213 R14 3.50571 -0.00200 0.00288 -0.01625 -0.01321 3.49250 R15 2.08239 0.00056 -0.00013 0.00272 0.00259 2.08497 R16 2.09133 0.00062 -0.00037 0.00317 0.00279 2.09413 R17 2.72242 -0.00156 -0.00055 -0.00670 -0.00746 2.71496 R18 2.09324 -0.00013 0.00004 -0.00066 -0.00062 2.09262 R19 3.17833 -0.00061 -0.00260 -0.00338 -0.00615 3.17218 R20 2.75228 -0.00046 -0.00082 -0.00044 -0.00126 2.75103 A1 2.10130 -0.00028 -0.00115 -0.00111 -0.00238 2.09893 A2 2.09071 0.00012 0.00064 0.00029 0.00099 2.09170 A3 2.09112 0.00016 0.00050 0.00082 0.00138 2.09249 A4 2.09222 -0.00005 0.00205 0.00046 0.00235 2.09456 A5 2.09495 0.00009 -0.00100 0.00072 -0.00061 2.09434 A6 2.09595 -0.00004 -0.00067 -0.00067 -0.00168 2.09428 A7 2.08878 0.00027 -0.00018 0.00060 0.00040 2.08918 A8 2.13184 0.00002 0.00080 -0.00603 -0.00590 2.12594 A9 2.06032 -0.00028 0.00294 0.00601 0.00751 2.06783 A10 2.09444 0.00027 -0.00246 0.00029 -0.00260 2.09184 A11 2.06053 0.00008 0.00439 0.01034 0.01271 2.07324 A12 2.12716 -0.00034 0.00168 -0.00971 -0.00923 2.11793 A13 2.09346 0.00000 0.00265 0.00080 0.00338 2.09683 A14 2.09575 0.00000 -0.00111 -0.00003 -0.00161 2.09414 A15 2.09378 0.00001 -0.00133 0.00023 -0.00157 2.09221 A16 2.09614 -0.00021 -0.00022 -0.00093 -0.00120 2.09494 A17 2.09292 0.00018 0.00003 0.00123 0.00128 2.09420 A18 2.09407 0.00003 0.00021 -0.00032 -0.00009 2.09398 A19 1.97582 -0.00053 -0.00103 -0.00525 -0.00625 1.96957 A20 1.84954 0.00154 0.01689 0.01347 0.02985 1.87938 A21 1.96459 -0.00046 -0.00665 -0.00345 -0.01001 1.95458 A22 1.92241 -0.00023 0.00338 -0.01001 -0.00653 1.91588 A23 1.85395 0.00045 -0.00285 0.00356 0.00055 1.85450 A24 1.89716 -0.00082 -0.01001 0.00133 -0.00852 1.88864 A25 1.95620 -0.00115 -0.00802 -0.00841 -0.01619 1.94001 A26 1.94990 0.00173 0.01731 0.01619 0.03249 1.98240 A27 1.98541 -0.00030 0.00042 -0.00785 -0.00749 1.97792 A28 1.85841 -0.00047 -0.00873 0.00432 -0.00417 1.85424 A29 1.90217 0.00052 -0.00228 0.00297 0.00046 1.90263 A30 1.80155 -0.00025 0.00155 -0.00618 -0.00418 1.79737 A31 2.13291 -0.00061 0.00194 0.00582 0.00565 2.13856 A32 1.72057 -0.00007 0.00454 0.00360 0.00680 1.72737 A33 1.85155 0.00119 0.00617 0.00633 0.01289 1.86444 A34 1.99582 -0.00176 -0.01691 -0.01972 -0.03642 1.95940 D1 -0.00028 0.00009 0.02409 -0.01497 0.00927 0.00899 D2 3.12923 0.00051 -0.00801 0.03325 0.02540 -3.12855 D3 3.12973 0.00001 0.02267 -0.01447 0.00822 3.13796 D4 -0.02394 0.00043 -0.00943 0.03375 0.02436 0.00042 D5 0.00623 -0.00005 -0.00239 -0.00308 -0.00550 0.00073 D6 3.13650 -0.00016 -0.00061 -0.00491 -0.00566 3.13083 D7 -3.12378 0.00003 -0.00097 -0.00358 -0.00445 -3.12824 D8 0.00649 -0.00008 0.00082 -0.00541 -0.00462 0.00187 D9 -0.00634 -0.00003 -0.02088 0.01882 -0.00214 -0.00849 D10 -3.07458 -0.00005 -0.06132 0.00909 -0.05196 -3.12654 D11 -3.13585 -0.00046 0.01123 -0.02944 -0.01829 3.12905 D12 0.07910 -0.00048 -0.02921 -0.03917 -0.06811 0.01100 D13 0.00709 -0.00007 -0.00383 -0.00481 -0.00874 -0.00165 D14 -3.08620 -0.00026 -0.05053 -0.02574 -0.07662 3.12036 D15 3.07831 -0.00004 0.03480 0.00403 0.03888 3.11718 D16 -0.01498 -0.00022 -0.01189 -0.01691 -0.02900 -0.04398 D17 0.02660 0.00073 0.05476 0.04925 0.10410 0.13070 D18 2.13546 0.00116 0.06939 0.04280 0.11240 2.24786 D19 -2.07626 0.00087 0.06430 0.05099 0.11520 -1.96106 D20 -3.04278 0.00068 0.01519 0.03988 0.05515 -2.98763 D21 -0.93392 0.00112 0.02982 0.03343 0.06345 -0.87047 D22 1.13755 0.00083 0.02473 0.04162 0.06624 1.20379 D23 -0.00119 0.00011 0.02547 -0.01316 0.01254 0.01136 D24 3.11908 0.00062 -0.01000 0.04050 0.03073 -3.13337 D25 3.09021 0.00032 0.07417 0.00918 0.08283 -3.11015 D26 -0.07271 0.00083 0.03870 0.06284 0.10102 0.02831 D27 -1.19709 -0.00072 -0.01540 -0.04475 -0.05996 -1.25704 D28 0.88710 -0.00092 -0.01995 -0.03382 -0.05422 0.83288 D29 2.91831 -0.00024 -0.00608 -0.03576 -0.04207 2.87625 D30 1.99377 -0.00093 -0.06272 -0.06640 -0.12909 1.86467 D31 -2.20523 -0.00113 -0.06726 -0.05548 -0.12336 -2.32859 D32 -0.17402 -0.00045 -0.05339 -0.05742 -0.11120 -0.28522 D33 -0.00546 -0.00005 -0.02241 0.01715 -0.00547 -0.01093 D34 -3.13572 0.00005 -0.02420 0.01897 -0.00531 -3.14103 D35 -3.12575 -0.00056 0.01302 -0.03645 -0.02363 3.13380 D36 0.02717 -0.00046 0.01124 -0.03463 -0.02348 0.00369 D37 0.98800 -0.00075 -0.01311 -0.00590 -0.01941 0.96859 D38 -1.08063 0.00081 0.00145 0.01207 0.01336 -1.06727 D39 3.13109 -0.00057 -0.00231 -0.00967 -0.01215 3.11894 D40 1.06246 0.00099 0.01225 0.00830 0.02062 1.08308 D41 -1.12754 -0.00063 -0.00961 -0.01019 -0.01987 -1.14741 D42 3.08701 0.00093 0.00495 0.00778 0.01290 3.09992 D43 -0.64645 0.00118 0.03369 0.06480 0.09852 -0.54792 D44 1.49461 0.00049 0.02867 0.06709 0.09549 1.59010 D45 -2.78652 0.00077 0.02333 0.06943 0.09257 -2.69394 D46 -0.23329 -0.00025 -0.01507 -0.04138 -0.05630 -0.28959 D47 1.72286 0.00047 -0.01123 -0.03895 -0.05049 1.67238 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.225114 0.001800 NO RMS Displacement 0.064657 0.001200 NO Predicted change in Energy=-9.055951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715705 -1.102771 -0.061825 2 6 0 -1.499782 -1.412015 0.550549 3 6 0 -0.490811 -0.442414 0.635288 4 6 0 -0.706982 0.840747 0.090509 5 6 0 -1.924119 1.136947 -0.531779 6 6 0 -2.929274 0.169814 -0.602393 7 1 0 0.948816 -1.797932 1.514691 8 1 0 -3.496659 -1.859315 -0.129228 9 1 0 -1.333789 -2.406858 0.958746 10 6 0 0.822533 -0.733354 1.260288 11 6 0 0.374600 1.869800 0.216822 12 1 0 -2.090406 2.124345 -0.959821 13 1 0 -3.875147 0.402993 -1.087689 14 1 0 0.462065 2.232022 1.260455 15 8 0 1.675883 1.384006 -0.150268 16 16 0 2.137796 -0.214734 0.070001 17 8 0 1.954986 -1.012581 -1.133875 18 1 0 0.234363 2.738171 -0.455876 19 1 0 0.966552 -0.172240 2.199290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396102 0.000000 3 C 2.423260 1.401902 0.000000 4 C 2.799185 2.432099 1.410679 0.000000 5 C 2.421528 2.801554 2.431213 1.398714 0.000000 6 C 1.399035 2.423820 2.802281 2.422570 1.396663 7 H 4.049365 2.659724 2.164094 3.425286 4.588606 8 H 1.089400 2.156315 3.409871 3.888563 3.407714 9 H 2.156825 1.088067 2.162007 3.419599 3.889563 10 C 3.795204 2.521400 1.483287 2.487085 3.775397 11 C 4.296953 3.794074 2.504074 1.498241 2.526180 12 H 3.407590 3.890488 3.419258 2.159787 1.088956 13 H 2.159636 3.408876 3.890642 3.408379 2.157367 14 H 4.792441 4.199026 2.907132 2.161271 3.178863 15 O 5.047566 4.288791 2.940658 2.455840 3.628581 16 S 4.935834 3.859583 2.698325 3.034340 4.323000 17 O 4.792992 3.864227 3.071962 3.466989 4.475538 18 H 4.859117 4.609143 3.439861 2.187439 2.688629 19 H 4.420129 3.215306 2.154762 2.876424 4.186727 6 7 8 9 10 6 C 0.000000 7 H 4.836698 0.000000 8 H 2.159439 4.740093 0.000000 9 H 3.409100 2.426963 2.482236 0.000000 10 C 4.285014 1.101814 4.674822 2.746137 0.000000 11 C 3.804819 3.932740 5.386344 4.664638 2.840049 12 H 2.156767 5.544757 4.305459 4.978470 4.645485 13 H 1.088375 5.906527 2.485949 4.306002 5.373311 14 H 4.384528 4.067197 5.860184 4.983505 2.987205 15 O 4.783947 3.664075 6.105307 4.965751 2.683485 16 S 5.125932 2.450983 5.872940 4.200854 1.848152 17 O 5.053367 2.940077 5.607736 4.139940 2.663162 18 H 4.077563 4.996980 5.929934 5.561617 3.916970 19 H 4.810809 1.764048 5.309282 3.438610 1.103320 11 12 13 14 15 11 C 0.000000 12 H 2.743271 0.000000 13 H 4.681198 2.482882 0.000000 14 H 1.108163 3.384720 5.260279 0.000000 15 O 1.436693 3.922806 5.714462 2.045147 0.000000 16 S 2.734173 4.940598 6.154455 3.195602 1.678646 17 O 3.553889 5.122088 5.999702 4.299893 2.605573 18 H 1.107365 2.456683 4.768681 1.803838 2.001284 19 H 2.906977 4.959765 5.880235 2.629903 2.906110 16 17 18 19 16 S 0.000000 17 O 1.455781 0.000000 18 H 3.552359 4.181910 0.000000 19 H 2.430532 3.576753 4.007057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786939 -0.956241 -0.174100 2 6 0 -1.571999 -1.427520 0.326817 3 6 0 -0.505524 -0.540346 0.529014 4 6 0 -0.663494 0.825724 0.214508 5 6 0 -1.880737 1.285895 -0.298292 6 6 0 -2.942797 0.398574 -0.486323 7 1 0 0.879782 -2.098192 1.109827 8 1 0 -3.612817 -1.648587 -0.333396 9 1 0 -1.451588 -2.484174 0.556759 10 6 0 0.808104 -1.000848 1.041321 11 6 0 0.480278 1.760614 0.464491 12 1 0 -2.002525 2.338574 -0.549010 13 1 0 -3.888632 0.759418 -0.886010 14 1 0 0.622860 1.937033 1.549191 15 8 0 1.738082 1.275811 -0.032483 16 16 0 2.112102 -0.359226 -0.100422 17 8 0 1.843548 -0.932492 -1.411354 18 1 0 0.369507 2.735912 -0.048130 19 1 0 1.015400 -0.614021 2.053600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9452347 0.7939223 0.6618389 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5593529517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.018662 0.004939 0.001711 Ang= -2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762890260311E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277457 -0.000256831 -0.000683233 2 6 0.000140913 -0.000490553 0.000434287 3 6 -0.000679359 0.000681822 0.000246026 4 6 0.000539776 -0.001035519 0.001822501 5 6 -0.000296760 0.001048017 0.000002189 6 6 -0.000292748 -0.000299168 -0.000451462 7 1 0.000419357 -0.000785922 -0.000364633 8 1 -0.000060272 0.000090763 0.000250011 9 1 -0.000038872 -0.000206786 -0.000068943 10 6 0.002118326 0.000840756 -0.001458657 11 6 0.000615122 -0.000014967 -0.002036009 12 1 -0.000054695 0.000108990 -0.000403479 13 1 -0.000066869 0.000090486 0.000113897 14 1 -0.000018643 0.000440451 0.000587358 15 8 -0.000519337 0.000844841 0.002052769 16 16 -0.000783245 -0.001021804 0.001054412 17 8 -0.000251674 -0.000479407 -0.000930804 18 1 -0.000130462 0.000260814 -0.000978327 19 1 -0.000363103 0.000184016 0.000812097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118326 RMS 0.000760059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437619 RMS 0.000397151 Search for a local minimum. Step number 3 out of a maximum of 111 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 2 3 DE= -1.05D-03 DEPred=-9.06D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 8.4853D-01 1.2630D+00 Trust test= 1.16D+00 RLast= 4.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00560 0.01018 0.01457 0.01661 0.01838 Eigenvalues --- 0.02072 0.02099 0.02112 0.02115 0.02138 Eigenvalues --- 0.02597 0.04597 0.06212 0.06359 0.07205 Eigenvalues --- 0.07472 0.09252 0.10226 0.12067 0.12257 Eigenvalues --- 0.14768 0.15999 0.16000 0.16000 0.16009 Eigenvalues --- 0.19585 0.21850 0.22000 0.22623 0.23090 Eigenvalues --- 0.23849 0.24683 0.31808 0.32876 0.32943 Eigenvalues --- 0.33421 0.33485 0.34153 0.34868 0.34945 Eigenvalues --- 0.34993 0.35031 0.36439 0.38519 0.40369 Eigenvalues --- 0.41737 0.44254 0.45868 0.45967 0.47049 Eigenvalues --- 0.92959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.88088620D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29633 -0.29633 Iteration 1 RMS(Cart)= 0.03098334 RMS(Int)= 0.00073761 Iteration 2 RMS(Cart)= 0.00081446 RMS(Int)= 0.00027427 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00027427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 0.00068 -0.00014 0.00166 0.00155 2.63980 R2 2.64379 0.00036 -0.00042 0.00048 0.00013 2.64392 R3 2.05867 -0.00004 -0.00009 -0.00009 -0.00019 2.05848 R4 2.64921 0.00064 -0.00084 0.00273 0.00186 2.65107 R5 2.05615 0.00016 -0.00006 0.00060 0.00055 2.05669 R6 2.66580 0.00011 -0.00065 0.00246 0.00172 2.66752 R7 2.80301 0.00088 -0.00158 0.00421 0.00270 2.80570 R8 2.64319 0.00092 -0.00089 0.00357 0.00265 2.64583 R9 2.83126 0.00038 -0.00147 0.00451 0.00296 2.83423 R10 2.63931 0.00055 -0.00020 0.00153 0.00137 2.64068 R11 2.05783 0.00027 0.00005 0.00096 0.00101 2.05884 R12 2.05673 0.00003 -0.00005 0.00011 0.00007 2.05680 R13 2.08213 0.00072 -0.00029 0.00291 0.00262 2.08475 R14 3.49250 -0.00144 -0.00391 -0.00838 -0.01211 3.48039 R15 2.08497 0.00074 0.00077 0.00259 0.00336 2.08833 R16 2.09413 0.00070 0.00083 0.00240 0.00323 2.09736 R17 2.71496 -0.00074 -0.00221 -0.00164 -0.00401 2.71095 R18 2.09262 0.00082 -0.00018 0.00328 0.00310 2.09572 R19 3.17218 0.00081 -0.00182 0.00164 -0.00022 3.17196 R20 2.75103 0.00106 -0.00037 0.00142 0.00105 2.75208 A1 2.09893 0.00012 -0.00070 0.00021 -0.00049 2.09844 A2 2.09170 -0.00008 0.00029 -0.00024 0.00005 2.09174 A3 2.09249 -0.00003 0.00041 0.00009 0.00049 2.09298 A4 2.09456 -0.00011 0.00069 0.00067 0.00126 2.09582 A5 2.09434 -0.00006 -0.00018 -0.00135 -0.00150 2.09284 A6 2.09428 0.00017 -0.00050 0.00069 0.00022 2.09450 A7 2.08918 -0.00001 0.00012 -0.00077 -0.00058 2.08860 A8 2.12594 0.00013 -0.00175 -0.00321 -0.00460 2.12134 A9 2.06783 -0.00013 0.00223 0.00365 0.00514 2.07297 A10 2.09184 0.00020 -0.00077 -0.00061 -0.00134 2.09049 A11 2.07324 0.00048 0.00377 0.00874 0.01154 2.08479 A12 2.11793 -0.00067 -0.00273 -0.00786 -0.01028 2.10765 A13 2.09683 -0.00022 0.00100 0.00047 0.00137 2.09820 A14 2.09414 0.00025 -0.00048 0.00091 0.00046 2.09459 A15 2.09221 -0.00003 -0.00047 -0.00138 -0.00183 2.09039 A16 2.09494 0.00003 -0.00035 -0.00006 -0.00040 2.09454 A17 2.09420 0.00003 0.00038 0.00029 0.00066 2.09486 A18 2.09398 -0.00005 -0.00003 -0.00019 -0.00023 2.09375 A19 1.96957 0.00018 -0.00185 -0.00117 -0.00281 1.96676 A20 1.87938 0.00000 0.00884 0.00273 0.01132 1.89070 A21 1.95458 -0.00028 -0.00297 -0.00146 -0.00454 1.95004 A22 1.91588 -0.00039 -0.00194 -0.00684 -0.00864 1.90723 A23 1.85450 0.00010 0.00016 0.00086 0.00097 1.85547 A24 1.88864 0.00039 -0.00252 0.00597 0.00347 1.89211 A25 1.94001 -0.00010 -0.00480 -0.00201 -0.00660 1.93341 A26 1.98240 -0.00035 0.00963 0.00625 0.01476 1.99716 A27 1.97792 0.00009 -0.00222 -0.00162 -0.00362 1.97430 A28 1.85424 -0.00004 -0.00123 -0.00231 -0.00326 1.85098 A29 1.90263 0.00015 0.00014 0.00096 0.00096 1.90359 A30 1.79737 0.00028 -0.00124 -0.00130 -0.00205 1.79532 A31 2.13856 0.00041 0.00167 0.00720 0.00728 2.14583 A32 1.72737 0.00013 0.00202 0.00157 0.00281 1.73018 A33 1.86444 0.00015 0.00382 0.00202 0.00607 1.87050 A34 1.95940 -0.00021 -0.01079 -0.00183 -0.01259 1.94681 D1 0.00899 0.00002 0.00275 0.00483 0.00762 0.01661 D2 -3.12855 0.00014 0.00753 0.00353 0.01110 -3.11746 D3 3.13796 0.00010 0.00244 0.01004 0.01249 -3.13274 D4 0.00042 0.00022 0.00722 0.00874 0.01597 0.01638 D5 0.00073 -0.00002 -0.00163 -0.00138 -0.00301 -0.00229 D6 3.13083 0.00002 -0.00168 0.00244 0.00073 3.13156 D7 -3.12824 -0.00010 -0.00132 -0.00659 -0.00789 -3.13612 D8 0.00187 -0.00006 -0.00137 -0.00277 -0.00414 -0.00228 D9 -0.00849 0.00003 -0.00064 -0.00225 -0.00291 -0.01139 D10 -3.12654 0.00040 -0.01540 0.01448 -0.00087 -3.12741 D11 3.12905 -0.00010 -0.00542 -0.00095 -0.00639 3.12266 D12 0.01100 0.00027 -0.02018 0.01577 -0.00435 0.00665 D13 -0.00165 -0.00007 -0.00259 -0.00375 -0.00636 -0.00801 D14 3.12036 0.00030 -0.02270 0.01195 -0.01082 3.10954 D15 3.11718 -0.00042 0.01152 -0.02001 -0.00847 3.10871 D16 -0.04398 -0.00006 -0.00859 -0.00431 -0.01293 -0.05692 D17 0.13070 0.00019 0.03085 0.00681 0.03768 0.16838 D18 2.24786 -0.00018 0.03331 -0.00063 0.03282 2.28068 D19 -1.96106 0.00014 0.03414 0.00757 0.04164 -1.91942 D20 -2.98763 0.00056 0.01634 0.02340 0.03978 -2.94786 D21 -0.87047 0.00019 0.01880 0.01595 0.03492 -0.83556 D22 1.20379 0.00051 0.01963 0.02416 0.04374 1.24753 D23 0.01136 0.00006 0.00372 0.00720 0.01099 0.02235 D24 -3.13337 0.00024 0.00911 0.00812 0.01731 -3.11606 D25 -3.11015 -0.00033 0.02454 -0.00910 0.01526 -3.09489 D26 0.02831 -0.00015 0.02993 -0.00818 0.02158 0.04989 D27 -1.25704 -0.00036 -0.01777 -0.03413 -0.05180 -1.30884 D28 0.83288 -0.00073 -0.01607 -0.03423 -0.05059 0.78230 D29 2.87625 -0.00055 -0.01247 -0.03265 -0.04537 2.83087 D30 1.86467 0.00002 -0.03825 -0.01810 -0.05620 1.80847 D31 -2.32859 -0.00034 -0.03656 -0.01820 -0.05499 -2.38358 D32 -0.28522 -0.00017 -0.03295 -0.01662 -0.04977 -0.33500 D33 -0.01093 -0.00002 -0.00162 -0.00466 -0.00634 -0.01727 D34 -3.14103 -0.00006 -0.00157 -0.00849 -0.01008 3.13207 D35 3.13380 -0.00020 -0.00700 -0.00558 -0.01265 3.12115 D36 0.00369 -0.00024 -0.00696 -0.00941 -0.01639 -0.01270 D37 0.96859 -0.00010 -0.00575 0.00345 -0.00266 0.96593 D38 -1.06727 0.00002 0.00396 0.00414 0.00797 -1.05930 D39 3.11894 -0.00012 -0.00360 -0.00047 -0.00428 3.11467 D40 1.08308 0.00000 0.00611 0.00022 0.00635 1.08944 D41 -1.14741 0.00001 -0.00589 0.00021 -0.00585 -1.15325 D42 3.09992 0.00013 0.00382 0.00089 0.00478 3.10470 D43 -0.54792 0.00079 0.02920 0.05732 0.08660 -0.46133 D44 1.59010 0.00042 0.02830 0.05706 0.08520 1.67530 D45 -2.69394 0.00068 0.02743 0.05668 0.08414 -2.60980 D46 -0.28959 -0.00044 -0.01668 -0.03999 -0.05669 -0.34627 D47 1.67238 -0.00027 -0.01496 -0.03753 -0.05270 1.61968 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.114318 0.001800 NO RMS Displacement 0.031007 0.001200 NO Predicted change in Energy=-2.235529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725461 -1.097974 -0.046119 2 6 0 -1.505606 -1.412961 0.557316 3 6 0 -0.489110 -0.449096 0.633397 4 6 0 -0.700799 0.834368 0.085227 5 6 0 -1.918706 1.132040 -0.538004 6 6 0 -2.932739 0.172249 -0.594807 7 1 0 0.954638 -1.827894 1.469713 8 1 0 -3.515091 -1.846707 -0.095741 9 1 0 -1.341903 -2.409764 0.962413 10 6 0 0.825876 -0.754173 1.251554 11 6 0 0.373427 1.874045 0.205803 12 1 0 -2.077345 2.113599 -0.983388 13 1 0 -3.881127 0.411059 -1.072478 14 1 0 0.416372 2.277810 1.238736 15 8 0 1.694480 1.399230 -0.089774 16 16 0 2.150520 -0.205494 0.095575 17 8 0 1.980286 -0.956058 -1.140786 18 1 0 0.247937 2.714500 -0.506783 19 1 0 0.959271 -0.224149 2.212034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396924 0.000000 3 C 2.425706 1.402886 0.000000 4 C 2.801865 2.433325 1.411589 0.000000 5 C 2.421934 2.801323 2.432266 1.400116 0.000000 6 C 1.399102 2.424250 2.804618 2.425367 1.397386 7 H 4.046438 2.656584 2.164467 3.427085 4.587837 8 H 1.089302 2.157000 3.411967 3.891163 3.408368 9 H 2.156887 1.088356 2.163268 3.421237 3.889515 10 C 3.796597 2.520273 1.484714 2.492893 3.780615 11 C 4.301100 3.802464 2.514715 1.499809 2.521447 12 H 3.407745 3.890666 3.421095 2.161770 1.089491 13 H 2.160129 3.409748 3.893027 3.410859 2.157909 14 H 4.787262 4.216648 2.936383 2.159208 3.149950 15 O 5.076791 4.309025 2.950822 2.467196 3.650674 16 S 4.959011 3.877943 2.704855 3.035035 4.330014 17 O 4.833476 3.904325 3.082637 3.449195 4.463815 18 H 4.856775 4.609030 3.442614 2.187572 2.683188 19 H 4.409089 3.197965 2.154182 2.898206 4.205319 6 7 8 9 10 6 C 0.000000 7 H 4.834720 0.000000 8 H 2.159718 4.735977 0.000000 9 H 3.409177 2.422814 2.481828 0.000000 10 C 4.288880 1.103200 4.674701 2.742964 0.000000 11 C 3.803659 3.954697 5.390314 4.676092 2.864582 12 H 2.156742 5.544907 4.305700 4.978738 4.652717 13 H 1.088412 5.904259 2.487067 4.306447 5.377246 14 H 4.360254 4.147275 5.852253 5.014104 3.059539 15 O 4.813699 3.659740 6.138059 4.983489 2.681563 16 S 5.143816 2.439380 5.901638 4.219862 1.841743 17 O 5.070403 2.937134 5.664322 4.192094 2.663965 18 H 4.072774 5.003929 5.927389 5.562752 3.931597 19 H 4.814896 1.767218 5.289464 3.410846 1.105098 11 12 13 14 15 11 C 0.000000 12 H 2.734565 0.000000 13 H 4.677132 2.481977 0.000000 14 H 1.109874 3.344163 5.224459 0.000000 15 O 1.434572 3.941514 5.747137 2.042156 0.000000 16 S 2.737643 4.941376 6.174565 3.237419 1.678531 17 O 3.522042 5.090377 6.019123 4.308811 2.594936 18 H 1.109005 2.448504 4.761830 1.807181 1.999079 19 H 2.961518 4.989671 5.883958 2.738950 2.911050 16 17 18 19 16 S 0.000000 17 O 1.456336 0.000000 18 H 3.536810 4.108039 0.000000 19 H 2.428749 3.580442 4.066155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.807105 -0.941729 -0.169425 2 6 0 -1.590035 -1.428633 0.313340 3 6 0 -0.511784 -0.553502 0.512358 4 6 0 -0.659327 0.817260 0.209330 5 6 0 -1.876243 1.290585 -0.296043 6 6 0 -2.951117 0.415867 -0.475497 7 1 0 0.868302 -2.139726 1.026335 8 1 0 -3.644383 -1.623228 -0.314702 9 1 0 -1.476856 -2.489504 0.528424 10 6 0 0.801305 -1.038731 1.007058 11 6 0 0.482889 1.755603 0.462871 12 1 0 -1.986728 2.343400 -0.553658 13 1 0 -3.898022 0.789968 -0.860282 14 1 0 0.586982 1.965002 1.547830 15 8 0 1.759863 1.266728 0.028894 16 16 0 2.118078 -0.368632 -0.092530 17 8 0 1.857819 -0.875019 -1.432960 18 1 0 0.387265 2.715721 -0.083868 19 1 0 1.001229 -0.697520 2.038972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565298 0.7881270 0.6578272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3000202136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008183 0.000936 0.001521 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765927827720E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333702 0.000111182 -0.000059823 2 6 0.000171012 0.000196707 -0.000109485 3 6 -0.000579417 0.001170652 -0.000597031 4 6 0.000594863 -0.001504195 0.001406544 5 6 0.000054623 0.000168311 0.000053815 6 6 0.000376053 -0.000014156 0.000010201 7 1 -0.000020718 -0.000465019 0.000010558 8 1 0.000085256 0.000004317 -0.000023671 9 1 -0.000093655 0.000096557 0.000114500 10 6 0.000695361 0.000674998 -0.000510336 11 6 -0.000417085 0.000085507 -0.001382010 12 1 -0.000074146 -0.000003279 0.000156659 13 1 0.000071158 -0.000005069 -0.000036773 14 1 0.000234629 0.000127790 -0.000017070 15 8 -0.000226450 0.000139912 0.002311729 16 16 -0.000264829 0.000345829 -0.000342050 17 8 -0.000280036 -0.000998517 -0.000614849 18 1 -0.000346387 -0.000082829 -0.000460513 19 1 -0.000313932 -0.000048699 0.000089607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311729 RMS 0.000566900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001395013 RMS 0.000311583 Search for a local minimum. Step number 4 out of a maximum of 111 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 3 4 DE= -3.04D-04 DEPred=-2.24D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.4270D+00 7.1678D-01 Trust test= 1.36D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00316 0.01044 0.01462 0.01653 0.01664 Eigenvalues --- 0.02077 0.02098 0.02112 0.02116 0.02155 Eigenvalues --- 0.02555 0.04514 0.06123 0.06489 0.07191 Eigenvalues --- 0.07670 0.09374 0.10309 0.12154 0.12348 Eigenvalues --- 0.15237 0.15997 0.15999 0.16000 0.16009 Eigenvalues --- 0.19688 0.21936 0.22001 0.22675 0.23033 Eigenvalues --- 0.23830 0.24601 0.31764 0.32814 0.32962 Eigenvalues --- 0.33355 0.33540 0.34472 0.34868 0.34966 Eigenvalues --- 0.34996 0.35066 0.36438 0.38418 0.40721 Eigenvalues --- 0.41734 0.44472 0.45872 0.45965 0.49685 Eigenvalues --- 0.92699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.40261155D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67992 -0.66436 -0.01556 Iteration 1 RMS(Cart)= 0.02782259 RMS(Int)= 0.00084587 Iteration 2 RMS(Cart)= 0.00091235 RMS(Int)= 0.00040667 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00040667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63980 -0.00042 0.00105 -0.00195 -0.00082 2.63898 R2 2.64392 -0.00026 0.00006 -0.00125 -0.00104 2.64288 R3 2.05848 -0.00006 -0.00013 -0.00028 -0.00041 2.05807 R4 2.65107 -0.00050 0.00122 -0.00208 -0.00092 2.65015 R5 2.05669 -0.00006 0.00037 -0.00040 -0.00004 2.05666 R6 2.66752 -0.00140 0.00113 -0.00512 -0.00414 2.66338 R7 2.80570 -0.00023 0.00175 -0.00218 -0.00027 2.80543 R8 2.64583 -0.00031 0.00175 -0.00145 0.00022 2.64605 R9 2.83423 -0.00060 0.00194 -0.00218 -0.00038 2.83385 R10 2.64068 -0.00045 0.00092 -0.00185 -0.00087 2.63981 R11 2.05884 -0.00006 0.00069 -0.00047 0.00022 2.05906 R12 2.05680 -0.00005 0.00004 -0.00025 -0.00020 2.05660 R13 2.08475 0.00045 0.00177 0.00171 0.00347 2.08822 R14 3.48039 -0.00057 -0.00844 -0.00395 -0.01209 3.46830 R15 2.08833 0.00002 0.00232 -0.00048 0.00185 2.09018 R16 2.09736 0.00004 0.00224 -0.00036 0.00189 2.09924 R17 2.71095 -0.00043 -0.00284 -0.00076 -0.00389 2.70705 R18 2.09572 0.00027 0.00210 0.00074 0.00284 2.09856 R19 3.17196 0.00014 -0.00024 -0.00027 -0.00061 3.17136 R20 2.75208 0.00107 0.00069 0.00154 0.00223 2.75431 A1 2.09844 -0.00004 -0.00037 -0.00042 -0.00074 2.09769 A2 2.09174 -0.00002 0.00005 -0.00014 -0.00012 2.09162 A3 2.09298 0.00006 0.00035 0.00056 0.00088 2.09386 A4 2.09582 -0.00009 0.00089 -0.00012 0.00061 2.09643 A5 2.09284 0.00002 -0.00103 -0.00008 -0.00103 2.09181 A6 2.09450 0.00008 0.00013 0.00020 0.00040 2.09490 A7 2.08860 0.00015 -0.00039 0.00087 0.00055 2.08915 A8 2.12134 -0.00022 -0.00322 -0.00230 -0.00486 2.11648 A9 2.07297 0.00007 0.00361 0.00136 0.00423 2.07720 A10 2.09049 0.00021 -0.00095 0.00007 -0.00070 2.08980 A11 2.08479 0.00054 0.00804 0.00605 0.01306 2.09785 A12 2.10765 -0.00075 -0.00713 -0.00606 -0.01238 2.09527 A13 2.09820 -0.00016 0.00098 -0.00001 0.00076 2.09896 A14 2.09459 0.00010 0.00029 0.00007 0.00046 2.09505 A15 2.09039 0.00005 -0.00127 -0.00006 -0.00123 2.08916 A16 2.09454 -0.00007 -0.00029 -0.00026 -0.00053 2.09401 A17 2.09486 0.00006 0.00047 0.00035 0.00081 2.09567 A18 2.09375 0.00001 -0.00016 -0.00009 -0.00026 2.09349 A19 1.96676 0.00007 -0.00201 -0.00160 -0.00335 1.96341 A20 1.89070 -0.00018 0.00816 -0.00313 0.00485 1.89555 A21 1.95004 -0.00024 -0.00324 -0.00169 -0.00515 1.94489 A22 1.90723 -0.00008 -0.00598 0.00174 -0.00410 1.90313 A23 1.85547 0.00001 0.00066 0.00068 0.00131 1.85678 A24 1.89211 0.00045 0.00223 0.00443 0.00665 1.89876 A25 1.93341 0.00019 -0.00474 0.00047 -0.00386 1.92955 A26 1.99716 -0.00047 0.01054 0.00250 0.01122 2.00838 A27 1.97430 -0.00014 -0.00258 -0.00349 -0.00571 1.96859 A28 1.85098 -0.00010 -0.00228 -0.00518 -0.00701 1.84397 A29 1.90359 0.00011 0.00066 0.00164 0.00214 1.90573 A30 1.79532 0.00043 -0.00146 0.00417 0.00346 1.79878 A31 2.14583 0.00032 0.00504 0.00351 0.00604 2.15187 A32 1.73018 -0.00031 0.00202 -0.00493 -0.00403 1.72615 A33 1.87050 -0.00036 0.00432 -0.00232 0.00232 1.87283 A34 1.94681 0.00048 -0.00913 0.00591 -0.00319 1.94362 D1 0.01661 -0.00012 0.00532 -0.00437 0.00098 0.01758 D2 -3.11746 -0.00006 0.00794 -0.00523 0.00273 -3.11473 D3 -3.13274 -0.00009 0.00862 -0.00475 0.00388 -3.12886 D4 0.01638 -0.00003 0.01124 -0.00561 0.00563 0.02201 D5 -0.00229 0.00000 -0.00213 -0.00022 -0.00236 -0.00464 D6 3.13156 0.00002 0.00041 0.00005 0.00044 3.13200 D7 -3.13612 -0.00003 -0.00543 0.00016 -0.00526 -3.14138 D8 -0.00228 -0.00001 -0.00289 0.00043 -0.00247 -0.00474 D9 -0.01139 0.00013 -0.00201 0.00455 0.00254 -0.00885 D10 -3.12741 0.00018 -0.00140 0.00767 0.00629 -3.12112 D11 3.12266 0.00007 -0.00463 0.00541 0.00078 3.12344 D12 0.00665 0.00013 -0.00402 0.00853 0.00453 0.01118 D13 -0.00801 -0.00002 -0.00446 -0.00019 -0.00468 -0.01269 D14 3.10954 0.00009 -0.00855 0.00279 -0.00567 3.10387 D15 3.10871 -0.00008 -0.00515 -0.00327 -0.00847 3.10024 D16 -0.05692 0.00003 -0.00925 -0.00029 -0.00947 -0.06639 D17 0.16838 -0.00011 0.02724 -0.00133 0.02591 0.19429 D18 2.28068 -0.00029 0.02406 -0.00232 0.02194 2.30262 D19 -1.91942 0.00001 0.03010 0.00011 0.03015 -1.88927 D20 -2.94786 -0.00005 0.02790 0.00176 0.02968 -2.91817 D21 -0.83556 -0.00023 0.02473 0.00077 0.02572 -0.80984 D22 1.24753 0.00006 0.03077 0.00320 0.03392 1.28145 D23 0.02235 -0.00010 0.00767 -0.00439 0.00333 0.02568 D24 -3.11606 -0.00004 0.01225 -0.00607 0.00624 -3.10983 D25 -3.09489 -0.00022 0.01167 -0.00758 0.00397 -3.09092 D26 0.04989 -0.00016 0.01625 -0.00926 0.00688 0.05676 D27 -1.30884 0.00003 -0.03615 -0.01956 -0.05563 -1.36447 D28 0.78230 -0.00029 -0.03524 -0.02422 -0.05982 0.72248 D29 2.83087 -0.00016 -0.03151 -0.01952 -0.05143 2.77944 D30 1.80847 0.00015 -0.04022 -0.01646 -0.05646 1.75201 D31 -2.38358 -0.00017 -0.03931 -0.02112 -0.06065 -2.44423 D32 -0.33500 -0.00004 -0.03557 -0.01642 -0.05227 -0.38726 D33 -0.01727 0.00011 -0.00439 0.00462 0.00019 -0.01708 D34 3.13207 0.00009 -0.00694 0.00435 -0.00260 3.12947 D35 3.12115 0.00005 -0.00897 0.00630 -0.00271 3.11845 D36 -0.01270 0.00003 -0.01151 0.00602 -0.00550 -0.01820 D37 0.96593 0.00004 -0.00211 0.01552 0.01287 0.97880 D38 -1.05930 -0.00024 0.00563 0.01188 0.01732 -1.04198 D39 3.11467 -0.00004 -0.00310 0.01265 0.00926 3.12393 D40 1.08944 -0.00031 0.00464 0.00901 0.01371 1.10315 D41 -1.15325 0.00017 -0.00428 0.01680 0.01224 -1.14101 D42 3.10470 -0.00010 0.00345 0.01316 0.01669 3.12139 D43 -0.46133 0.00054 0.06041 0.04856 0.10904 -0.35229 D44 1.67530 0.00042 0.05941 0.04698 0.10611 1.78141 D45 -2.60980 0.00068 0.05865 0.04858 0.10725 -2.50256 D46 -0.34627 -0.00031 -0.03942 -0.04113 -0.08066 -0.42693 D47 1.61968 -0.00071 -0.03662 -0.04418 -0.08110 1.53858 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.128588 0.001800 NO RMS Displacement 0.027804 0.001200 NO Predicted change in Energy=-1.518075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727476 -1.094715 -0.036152 2 6 0 -1.507614 -1.412293 0.564902 3 6 0 -0.486685 -0.453344 0.634487 4 6 0 -0.693806 0.828184 0.085678 5 6 0 -1.911140 1.128279 -0.537773 6 6 0 -2.929504 0.173499 -0.590016 7 1 0 0.956563 -1.852464 1.434423 8 1 0 -3.521449 -1.839049 -0.077135 9 1 0 -1.347414 -2.408889 0.971853 10 6 0 0.828842 -0.771376 1.244568 11 6 0 0.371851 1.877427 0.196514 12 1 0 -2.065580 2.107593 -0.989810 13 1 0 -3.877731 0.416015 -1.065893 14 1 0 0.373290 2.326071 1.212758 15 8 0 1.708447 1.410554 -0.021728 16 16 0 2.153823 -0.202167 0.109263 17 8 0 1.974613 -0.906713 -1.154009 18 1 0 0.261375 2.684231 -0.558531 19 1 0 0.954516 -0.266211 2.220488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396490 0.000000 3 C 2.425337 1.402399 0.000000 4 C 2.801463 2.431395 1.409399 0.000000 5 C 2.420688 2.798791 2.429979 1.400232 0.000000 6 C 1.398553 2.422880 2.803517 2.425597 1.396925 7 H 4.038429 2.649903 2.163423 3.424720 4.582369 8 H 1.089085 2.156354 3.411214 3.890528 3.407392 9 H 2.155852 1.088337 2.163060 3.419233 3.886942 10 C 3.793704 2.516297 1.484572 2.494009 3.780600 11 C 4.300417 3.806620 2.522181 1.499607 2.512458 12 H 3.406222 3.888194 3.419013 2.162249 1.089608 13 H 2.160038 3.408762 3.891822 3.410774 2.157246 14 H 4.782918 4.234724 2.966328 2.157005 3.117320 15 O 5.094507 4.319219 2.953530 2.474169 3.667069 16 S 4.964360 3.883058 2.703930 3.028395 4.325814 17 O 4.836795 3.916143 3.076077 3.415721 4.429449 18 H 4.846292 4.601406 3.439079 2.184556 2.672310 19 H 4.397261 3.180653 2.151157 2.910684 4.214806 6 7 8 9 10 6 C 0.000000 7 H 4.827463 0.000000 8 H 2.159583 4.726265 0.000000 9 H 3.407518 2.414930 2.480227 0.000000 10 C 4.287617 1.105037 4.670317 2.737136 0.000000 11 C 3.797492 3.973209 5.389329 4.682898 2.885033 12 H 2.155671 5.540063 4.304476 4.976193 4.653879 13 H 1.088305 5.896438 2.487950 4.305230 5.375869 14 H 4.334975 4.224867 5.846456 5.043680 3.130930 15 O 4.833617 3.651437 6.157500 4.991357 2.671710 16 S 5.144933 2.431659 5.909556 4.227571 1.835346 17 O 5.053247 2.937831 5.677641 4.220390 2.661631 18 H 4.060354 5.003674 5.916212 5.556092 3.938833 19 H 4.814342 1.770339 5.271352 3.383643 1.106076 11 12 13 14 15 11 C 0.000000 12 H 2.720553 0.000000 13 H 4.667799 2.480144 0.000000 14 H 1.110872 3.293497 5.187653 0.000000 15 O 1.432512 3.958071 5.769296 2.035872 0.000000 16 S 2.740027 4.934198 6.175985 3.283289 1.678210 17 O 3.484851 5.043427 6.000609 4.314709 2.592804 18 H 1.110509 2.435823 4.747043 1.810598 2.001107 19 H 3.005187 5.006190 5.883566 2.841350 2.899567 16 17 18 19 16 S 0.000000 17 O 1.457517 0.000000 18 H 3.515480 4.023016 0.000000 19 H 2.428932 3.583025 4.111994 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816333 -0.928161 -0.163649 2 6 0 -1.600571 -1.425685 0.310244 3 6 0 -0.513643 -0.560810 0.503382 4 6 0 -0.650921 0.810196 0.206896 5 6 0 -1.866187 1.294542 -0.292291 6 6 0 -2.949641 0.430403 -0.467762 7 1 0 0.856866 -2.169687 0.965566 8 1 0 -3.661060 -1.601780 -0.300691 9 1 0 -1.495400 -2.488156 0.521368 10 6 0 0.797785 -1.066345 0.981445 11 6 0 0.488360 1.753282 0.454779 12 1 0 -1.968444 2.348012 -0.551112 13 1 0 -3.895297 0.814475 -0.845428 14 1 0 0.557667 2.006019 1.534296 15 8 0 1.780537 1.253083 0.091227 16 16 0 2.117238 -0.380505 -0.094270 17 8 0 1.844006 -0.827780 -1.454287 18 1 0 0.407003 2.690656 -0.135087 19 1 0 0.993415 -0.758396 2.025620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9641335 0.7875144 0.6580622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3898782606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006107 -0.000133 0.001918 Ang= -0.73 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) = -0.768138626999E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008135 -0.000261366 0.000296921 2 6 -0.000322125 -0.000528400 -0.000201800 3 6 0.000150777 0.000423816 -0.000520416 4 6 0.000522985 -0.000245405 0.000551630 5 6 -0.000597294 0.000239180 -0.000423486 6 6 -0.000027711 0.000404053 -0.000043666 7 1 -0.000194597 0.000081366 0.000323219 8 1 0.000016788 -0.000101226 -0.000196530 9 1 -0.000060444 0.000070706 0.000211142 10 6 0.000050292 -0.000590690 0.000894438 11 6 -0.000738502 0.000803119 -0.000876906 12 1 -0.000098308 0.000066149 0.000306258 13 1 0.000006758 -0.000068953 -0.000159902 14 1 0.000351191 0.000116756 -0.000255181 15 8 0.000809995 -0.000561847 0.002006576 16 16 0.000362085 0.001515992 -0.001652190 17 8 -0.000128190 -0.000926422 -0.000050560 18 1 -0.000198956 -0.000301145 0.000045637 19 1 0.000087121 -0.000135681 -0.000255186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006576 RMS 0.000552682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806066 RMS 0.000252395 Search for a local minimum. Step number 5 out of a maximum of 111 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 3 4 5 DE= -2.21D-04 DEPred=-1.52D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.4270D+00 8.1678D-01 Trust test= 1.46D+00 RLast= 2.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00157 0.01046 0.01477 0.01575 0.01671 Eigenvalues --- 0.02064 0.02099 0.02112 0.02116 0.02228 Eigenvalues --- 0.02546 0.04470 0.06074 0.06557 0.07188 Eigenvalues --- 0.08068 0.09405 0.10415 0.12224 0.12430 Eigenvalues --- 0.15422 0.15999 0.16000 0.16004 0.16029 Eigenvalues --- 0.20414 0.21930 0.22000 0.22654 0.23540 Eigenvalues --- 0.23961 0.24672 0.31850 0.32923 0.33074 Eigenvalues --- 0.33471 0.33799 0.34627 0.34886 0.34972 Eigenvalues --- 0.35001 0.35073 0.36570 0.39361 0.40770 Eigenvalues --- 0.41729 0.44455 0.45919 0.46135 0.51313 Eigenvalues --- 0.92541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.46285416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63004 -0.23974 -0.46200 0.07169 Iteration 1 RMS(Cart)= 0.03170410 RMS(Int)= 0.00130838 Iteration 2 RMS(Cart)= 0.00133330 RMS(Int)= 0.00073518 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00073518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63898 0.00006 0.00012 -0.00005 0.00023 2.63921 R2 2.64288 0.00044 -0.00050 0.00114 0.00089 2.64377 R3 2.05807 0.00006 -0.00031 0.00024 -0.00007 2.05801 R4 2.65015 0.00059 0.00035 0.00151 0.00176 2.65191 R5 2.05666 0.00001 0.00020 -0.00003 0.00017 2.05683 R6 2.66338 0.00015 -0.00178 0.00052 -0.00144 2.66194 R7 2.80543 0.00052 0.00127 0.00121 0.00286 2.80829 R8 2.64605 0.00070 0.00139 0.00187 0.00311 2.64916 R9 2.83385 0.00020 0.00127 0.00085 0.00185 2.83570 R10 2.63981 0.00002 0.00003 -0.00014 0.00000 2.63980 R11 2.05906 -0.00005 0.00052 -0.00026 0.00026 2.05932 R12 2.05660 0.00005 -0.00009 0.00018 0.00009 2.05669 R13 2.08822 -0.00005 0.00328 -0.00036 0.00292 2.09114 R14 3.46830 0.00081 -0.01140 0.00280 -0.00805 3.46025 R15 2.09018 -0.00028 0.00229 -0.00110 0.00119 2.09137 R16 2.09924 -0.00019 0.00225 -0.00068 0.00157 2.10082 R17 2.70705 0.00056 -0.00348 0.00198 -0.00208 2.70498 R18 2.09856 -0.00023 0.00304 -0.00121 0.00184 2.10040 R19 3.17136 -0.00033 -0.00003 -0.00210 -0.00238 3.16898 R20 2.75431 0.00051 0.00191 0.00070 0.00261 2.75692 A1 2.09769 0.00004 -0.00049 -0.00015 -0.00055 2.09715 A2 2.09162 0.00000 -0.00013 0.00021 0.00003 2.09165 A3 2.09386 -0.00004 0.00065 -0.00007 0.00052 2.09438 A4 2.09643 -0.00002 0.00071 0.00018 0.00064 2.09707 A5 2.09181 0.00003 -0.00119 0.00019 -0.00087 2.09094 A6 2.09490 -0.00001 0.00046 -0.00039 0.00020 2.09511 A7 2.08915 -0.00001 0.00009 0.00028 0.00043 2.08957 A8 2.11648 -0.00003 -0.00444 -0.00129 -0.00465 2.11182 A9 2.07720 0.00005 0.00413 0.00111 0.00415 2.08135 A10 2.08980 -0.00003 -0.00078 -0.00075 -0.00115 2.08864 A11 2.09785 0.00011 0.01182 0.00339 0.01357 2.11142 A12 2.09527 -0.00008 -0.01115 -0.00270 -0.01241 2.08286 A13 2.09896 -0.00003 0.00077 0.00048 0.00089 2.09986 A14 2.09505 0.00000 0.00058 -0.00040 0.00036 2.09541 A15 2.08916 0.00003 -0.00137 -0.00008 -0.00128 2.08788 A16 2.09401 0.00005 -0.00040 0.00017 -0.00019 2.09383 A17 2.09567 -0.00006 0.00067 -0.00030 0.00035 2.09602 A18 2.09349 0.00000 -0.00025 0.00011 -0.00017 2.09333 A19 1.96341 0.00008 -0.00276 0.00053 -0.00182 1.96159 A20 1.89555 -0.00030 0.00533 -0.00342 0.00176 1.89732 A21 1.94489 0.00007 -0.00430 0.00048 -0.00419 1.94070 A22 1.90313 0.00024 -0.00549 0.00529 -0.00001 1.90312 A23 1.85678 -0.00014 0.00116 -0.00132 -0.00017 1.85660 A24 1.89876 0.00007 0.00616 -0.00142 0.00467 1.90343 A25 1.92955 0.00035 -0.00384 0.00149 -0.00151 1.92805 A26 2.00838 -0.00028 0.01050 0.00319 0.01030 2.01868 A27 1.96859 -0.00011 -0.00447 -0.00238 -0.00621 1.96237 A28 1.84397 -0.00024 -0.00539 -0.00548 -0.01002 1.83395 A29 1.90573 -0.00004 0.00169 -0.00017 0.00129 1.90701 A30 1.79878 0.00030 0.00168 0.00313 0.00615 1.80494 A31 2.15187 0.00033 0.00624 0.00189 0.00346 2.15533 A32 1.72615 -0.00010 -0.00193 -0.00430 -0.00834 1.71781 A33 1.87283 -0.00050 0.00291 -0.00219 0.00126 1.87409 A34 1.94362 0.00071 -0.00432 0.00810 0.00387 1.94748 D1 0.01758 -0.00012 0.00292 -0.00648 -0.00355 0.01403 D2 -3.11473 -0.00012 0.00423 -0.00507 -0.00082 -3.11556 D3 -3.12886 -0.00015 0.00673 -0.01002 -0.00329 -3.13214 D4 0.02201 -0.00016 0.00803 -0.00860 -0.00056 0.02145 D5 -0.00464 0.00002 -0.00227 0.00088 -0.00139 -0.00603 D6 3.13200 -0.00002 0.00097 -0.00251 -0.00156 3.13044 D7 -3.14138 0.00005 -0.00607 0.00442 -0.00165 3.14015 D8 -0.00474 0.00002 -0.00284 0.00103 -0.00181 -0.00656 D9 -0.00885 0.00010 0.00062 0.00495 0.00558 -0.00327 D10 -3.12112 0.00002 0.00735 0.00093 0.00829 -3.11283 D11 3.12344 0.00011 -0.00069 0.00353 0.00285 3.12629 D12 0.01118 0.00002 0.00604 -0.00049 0.00556 0.01673 D13 -0.01269 0.00002 -0.00480 0.00216 -0.00268 -0.01537 D14 3.10387 0.00002 -0.00231 -0.00067 -0.00269 3.10118 D15 3.10024 0.00010 -0.01143 0.00605 -0.00549 3.09475 D16 -0.06639 0.00011 -0.00894 0.00321 -0.00550 -0.07188 D17 0.19429 -0.00021 0.02357 -0.00086 0.02268 0.21697 D18 2.30262 -0.00006 0.01857 0.00380 0.02271 2.32533 D19 -1.88927 -0.00012 0.02699 0.00013 0.02704 -1.86223 D20 -2.91817 -0.00029 0.03027 -0.00484 0.02544 -2.89273 D21 -0.80984 -0.00014 0.02528 -0.00018 0.02546 -0.78438 D22 1.28145 -0.00020 0.03369 -0.00385 0.02980 1.31125 D23 0.02568 -0.00013 0.00549 -0.00777 -0.00223 0.02345 D24 -3.10983 -0.00014 0.00848 -0.00689 0.00165 -3.10818 D25 -3.09092 -0.00013 0.00252 -0.00503 -0.00260 -3.09352 D26 0.05676 -0.00015 0.00551 -0.00415 0.00128 0.05804 D27 -1.36447 0.00010 -0.05097 -0.01988 -0.07072 -1.43519 D28 0.72248 -0.00015 -0.05355 -0.02371 -0.07778 0.64469 D29 2.77944 -0.00004 -0.04710 -0.01906 -0.06688 2.71256 D30 1.75201 0.00010 -0.04825 -0.02270 -0.07056 1.68145 D31 -2.44423 -0.00015 -0.05083 -0.02652 -0.07763 -2.52185 D32 -0.38726 -0.00003 -0.04438 -0.02187 -0.06672 -0.45399 D33 -0.01708 0.00011 -0.00196 0.00627 0.00428 -0.01279 D34 3.12947 0.00014 -0.00519 0.00965 0.00444 3.13391 D35 3.11845 0.00013 -0.00495 0.00539 0.00043 3.11887 D36 -0.01820 0.00016 -0.00818 0.00877 0.00059 -0.01761 D37 0.97880 0.00016 0.00846 0.01352 0.02102 0.99982 D38 -1.04198 -0.00041 0.01306 0.00717 0.01988 -1.02210 D39 3.12393 0.00022 0.00504 0.01533 0.01988 -3.13937 D40 1.10315 -0.00035 0.00964 0.00897 0.01875 1.12190 D41 -1.14101 0.00022 0.00685 0.01586 0.02222 -1.11879 D42 3.12139 -0.00035 0.01146 0.00950 0.02109 -3.14071 D43 -0.35229 0.00030 0.09544 0.04295 0.13835 -0.21394 D44 1.78141 0.00040 0.09326 0.04282 0.13551 1.91692 D45 -2.50256 0.00039 0.09377 0.04183 0.13560 -2.36695 D46 -0.42693 -0.00034 -0.06891 -0.03628 -0.10533 -0.53226 D47 1.53858 -0.00071 -0.06805 -0.03816 -0.10672 1.43186 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.157482 0.001800 NO RMS Displacement 0.031612 0.001200 NO Predicted change in Energy=-1.356048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730109 -1.093023 -0.027832 2 6 0 -1.510656 -1.413230 0.572936 3 6 0 -0.483892 -0.458724 0.636259 4 6 0 -0.686795 0.822771 0.087753 5 6 0 -1.906443 1.126770 -0.532974 6 6 0 -2.927906 0.175258 -0.584258 7 1 0 0.959930 -1.877496 1.403252 8 1 0 -3.526572 -1.834774 -0.066333 9 1 0 -1.354433 -2.409541 0.982370 10 6 0 0.833501 -0.790561 1.238594 11 6 0 0.372459 1.881175 0.185323 12 1 0 -2.058809 2.105693 -0.986886 13 1 0 -3.874945 0.420201 -1.061370 14 1 0 0.328445 2.385150 1.175251 15 8 0 1.722125 1.420699 0.061607 16 16 0 2.156669 -0.197915 0.120172 17 8 0 1.963032 -0.852532 -1.169156 18 1 0 0.285458 2.643767 -0.618591 19 1 0 0.953858 -0.309059 2.227767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396610 0.000000 3 C 2.426694 1.403331 0.000000 4 C 2.803348 2.431841 1.408637 0.000000 5 C 2.420966 2.798443 2.429927 1.401877 0.000000 6 C 1.399025 2.423013 2.804426 2.427644 1.396922 7 H 4.034822 2.647407 2.164674 3.425447 4.581558 8 H 1.089050 2.156451 3.412485 3.892380 3.407831 9 H 2.155508 1.088430 2.164099 3.419638 3.886705 10 C 3.794026 2.515132 1.486085 2.497714 3.784429 11 C 4.303164 3.814377 2.532155 1.500586 2.505688 12 H 3.406202 3.887973 3.419239 2.164061 1.089744 13 H 2.160717 3.409147 3.892774 3.412747 2.157184 14 H 4.785379 4.262953 3.006330 2.157404 3.081603 15 O 5.113628 4.329375 2.954482 2.482156 3.688689 16 S 4.970284 3.889891 2.703132 3.021281 4.323224 17 O 4.835910 3.926293 3.066275 3.377580 4.392630 18 H 4.838000 4.594016 3.433948 2.181794 2.667029 19 H 4.390210 3.167253 2.149982 2.924456 4.226655 6 7 8 9 10 6 C 0.000000 7 H 4.824859 0.000000 8 H 2.160295 4.721250 0.000000 9 H 3.407540 2.411740 2.479581 0.000000 10 C 4.289963 1.106582 4.669417 2.733826 0.000000 11 C 3.794051 3.994507 5.392036 4.693367 2.908627 12 H 2.154998 5.539976 4.304535 4.976088 4.659024 13 H 1.088354 5.893198 2.489252 4.305496 5.378219 14 H 4.310837 4.315195 5.848970 5.085111 3.216246 15 O 4.857063 3.641297 6.177645 4.998375 2.657935 16 S 5.146687 2.428883 5.917205 4.238220 1.831084 17 O 5.031872 2.945174 5.684784 4.249578 2.660252 18 H 4.052213 4.998458 5.907105 5.548716 3.942600 19 H 4.817691 1.771964 5.259748 3.360245 1.106704 11 12 13 14 15 11 C 0.000000 12 H 2.708422 0.000000 13 H 4.661451 2.478866 0.000000 14 H 1.111704 3.232942 5.150920 0.000000 15 O 1.431413 3.982966 5.795625 2.027983 0.000000 16 S 2.740486 4.929750 6.177254 3.335839 1.676952 17 O 3.440594 4.995950 5.976072 4.318646 2.596227 18 H 1.111482 2.433260 4.738064 1.812898 2.005637 19 H 3.050693 5.024061 5.887918 2.959341 2.876551 16 17 18 19 16 S 0.000000 17 O 1.458898 0.000000 18 H 3.481717 3.916821 0.000000 19 H 2.429211 3.585091 4.155442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826281 -0.914527 -0.157574 2 6 0 -1.612227 -1.423121 0.309250 3 6 0 -0.514677 -0.568557 0.494836 4 6 0 -0.641274 0.804015 0.204533 5 6 0 -1.857515 1.300504 -0.284869 6 6 0 -2.949093 0.446250 -0.458363 7 1 0 0.846435 -2.199864 0.909598 8 1 0 -3.677344 -1.580727 -0.291361 9 1 0 -1.515978 -2.486934 0.518338 10 6 0 0.796147 -1.095397 0.955950 11 6 0 0.497809 1.751747 0.441284 12 1 0 -1.952947 2.355406 -0.541027 13 1 0 -3.892627 0.839561 -0.831946 14 1 0 0.530142 2.061866 1.508367 15 8 0 1.803099 1.233578 0.164406 16 16 0 2.116177 -0.392441 -0.100573 17 8 0 1.824140 -0.777813 -1.477013 18 1 0 0.437691 2.656295 -0.201810 19 1 0 0.990535 -0.818154 2.009584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698139 0.7865538 0.6581953 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3970867578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006347 -0.000507 0.002175 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770011815190E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363754 -0.000012586 0.000533462 2 6 -0.000423144 -0.000082309 -0.000640369 3 6 0.000570373 0.000042427 -0.000460171 4 6 -0.000034144 0.000286882 0.000098513 5 6 -0.000403416 -0.000564103 -0.000334200 6 6 0.000346939 0.000438975 0.000194776 7 1 -0.000361257 0.000704348 0.000345110 8 1 0.000024285 -0.000041934 -0.000214369 9 1 -0.000002485 0.000191087 0.000217526 10 6 -0.001412275 -0.001494753 0.001258142 11 6 -0.001298556 0.000802408 -0.000684404 12 1 -0.000036345 0.000018378 0.000463437 13 1 0.000022284 -0.000105231 -0.000082221 14 1 0.000351419 -0.000007834 -0.000434174 15 8 0.001283635 -0.001011514 0.001555066 16 16 0.000747143 0.001925804 -0.002257360 17 8 0.000002337 -0.000530606 0.000593615 18 1 -0.000116928 -0.000443866 0.000373578 19 1 0.000376382 -0.000115574 -0.000525958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257360 RMS 0.000706997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451240 RMS 0.000299448 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.87D-04 DEPred=-1.36D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.4270D+00 1.0264D+00 Trust test= 1.38D+00 RLast= 3.42D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.01026 0.01489 0.01567 0.01676 Eigenvalues --- 0.02057 0.02099 0.02112 0.02116 0.02214 Eigenvalues --- 0.02604 0.04445 0.06024 0.06518 0.07194 Eigenvalues --- 0.07896 0.09456 0.10471 0.12286 0.12462 Eigenvalues --- 0.15222 0.15999 0.16000 0.16005 0.16042 Eigenvalues --- 0.20970 0.21857 0.22000 0.22615 0.23524 Eigenvalues --- 0.24097 0.24846 0.32018 0.32922 0.33080 Eigenvalues --- 0.33557 0.34009 0.34742 0.34889 0.34981 Eigenvalues --- 0.35004 0.35169 0.36732 0.39746 0.41019 Eigenvalues --- 0.41731 0.44444 0.45925 0.46080 0.52896 Eigenvalues --- 0.93024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62547454D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23688 -1.12019 -0.31616 0.29990 -0.10043 Iteration 1 RMS(Cart)= 0.04773287 RMS(Int)= 0.00359919 Iteration 2 RMS(Cart)= 0.00361032 RMS(Int)= 0.00157054 Iteration 3 RMS(Cart)= 0.00002114 RMS(Int)= 0.00157041 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 -0.00055 -0.00017 -0.00195 -0.00182 2.63739 R2 2.64377 -0.00006 0.00082 -0.00095 0.00034 2.64412 R3 2.05801 0.00002 -0.00012 -0.00012 -0.00025 2.05776 R4 2.65191 0.00000 0.00142 -0.00022 0.00101 2.65292 R5 2.05683 -0.00009 0.00008 -0.00032 -0.00023 2.05660 R6 2.66194 0.00001 -0.00283 0.00068 -0.00236 2.65958 R7 2.80829 -0.00023 0.00243 -0.00137 0.00207 2.81037 R8 2.64916 -0.00003 0.00304 -0.00019 0.00257 2.65173 R9 2.83570 -0.00003 0.00116 0.00070 0.00120 2.83690 R10 2.63980 -0.00051 -0.00045 -0.00180 -0.00207 2.63774 R11 2.05932 -0.00017 0.00016 -0.00046 -0.00030 2.05902 R12 2.05669 -0.00001 0.00006 -0.00013 -0.00007 2.05663 R13 2.09114 -0.00068 0.00340 -0.00306 0.00033 2.09147 R14 3.46025 0.00145 -0.01028 0.00562 -0.00359 3.45666 R15 2.09137 -0.00048 0.00127 -0.00098 0.00029 2.09166 R16 2.10082 -0.00040 0.00180 -0.00083 0.00097 2.10178 R17 2.70498 0.00105 -0.00297 0.00356 -0.00070 2.70428 R18 2.10040 -0.00057 0.00193 -0.00160 0.00033 2.10073 R19 3.16898 -0.00070 -0.00358 -0.00242 -0.00662 3.16236 R20 2.75692 -0.00029 0.00315 -0.00051 0.00265 2.75956 A1 2.09715 0.00000 -0.00090 -0.00030 -0.00099 2.09616 A2 2.09165 0.00006 0.00011 0.00082 0.00083 2.09247 A3 2.09438 -0.00006 0.00079 -0.00052 0.00016 2.09455 A4 2.09707 0.00007 0.00084 0.00091 0.00128 2.09835 A5 2.09094 0.00008 -0.00095 0.00055 -0.00018 2.09076 A6 2.09511 -0.00014 0.00008 -0.00137 -0.00106 2.09405 A7 2.08957 -0.00005 0.00075 -0.00045 0.00036 2.08994 A8 2.11182 -0.00018 -0.00599 -0.00291 -0.00693 2.10490 A9 2.08135 0.00023 0.00536 0.00340 0.00664 2.08799 A10 2.08864 -0.00016 -0.00150 -0.00130 -0.00205 2.08659 A11 2.11142 -0.00004 0.01728 0.00356 0.01710 2.12851 A12 2.08286 0.00019 -0.01567 -0.00214 -0.01504 2.06782 A13 2.09986 0.00010 0.00126 0.00115 0.00171 2.10157 A14 2.09541 -0.00015 0.00024 -0.00133 -0.00076 2.09465 A15 2.08788 0.00005 -0.00152 0.00026 -0.00093 2.08695 A16 2.09383 0.00005 -0.00033 -0.00004 -0.00026 2.09356 A17 2.09602 -0.00010 0.00052 -0.00068 -0.00020 2.09581 A18 2.09333 0.00005 -0.00020 0.00071 0.00047 2.09379 A19 1.96159 0.00001 -0.00271 0.00085 -0.00112 1.96047 A20 1.89732 -0.00020 0.00349 -0.00179 0.00126 1.89858 A21 1.94070 0.00023 -0.00588 0.00263 -0.00379 1.93691 A22 1.90312 0.00037 0.00057 0.00468 0.00567 1.90879 A23 1.85660 -0.00014 -0.00020 -0.00102 -0.00131 1.85530 A24 1.90343 -0.00027 0.00500 -0.00545 -0.00061 1.90282 A25 1.92805 0.00029 -0.00262 0.00128 0.00058 1.92862 A26 2.01868 -0.00008 0.01437 0.00292 0.00992 2.02861 A27 1.96237 -0.00007 -0.00838 -0.00105 -0.00813 1.95424 A28 1.83395 -0.00028 -0.01298 -0.00481 -0.01585 1.81810 A29 1.90701 -0.00007 0.00170 -0.00074 0.00046 1.90747 A30 1.80494 0.00019 0.00800 0.00206 0.01289 1.81783 A31 2.15533 0.00011 0.00410 0.00167 -0.00415 2.15118 A32 1.71781 -0.00012 -0.01067 -0.00289 -0.01843 1.69938 A33 1.87409 -0.00051 0.00192 -0.00165 0.00116 1.87525 A34 1.94748 0.00065 0.00326 0.00750 0.01118 1.95866 D1 0.01403 -0.00005 -0.00486 0.00197 -0.00280 0.01124 D2 -3.11556 -0.00017 -0.00036 -0.00726 -0.00756 -3.12312 D3 -3.13214 -0.00008 -0.00528 0.00223 -0.00301 -3.13516 D4 0.02145 -0.00020 -0.00078 -0.00700 -0.00778 0.01367 D5 -0.00603 0.00002 -0.00195 0.00167 -0.00027 -0.00630 D6 3.13044 0.00001 -0.00259 0.00185 -0.00082 3.12962 D7 3.14015 0.00006 -0.00153 0.00141 -0.00005 3.14010 D8 -0.00656 0.00004 -0.00217 0.00159 -0.00060 -0.00716 D9 -0.00327 0.00001 0.00756 -0.00431 0.00319 -0.00008 D10 -3.11283 -0.00018 0.00594 -0.00579 0.00023 -3.11260 D11 3.12629 0.00014 0.00305 0.00496 0.00797 3.13426 D12 0.01673 -0.00006 0.00143 0.00348 0.00501 0.02174 D13 -0.01537 0.00004 -0.00347 0.00303 -0.00050 -0.01588 D14 3.10118 -0.00003 -0.00952 0.00879 -0.00041 3.10077 D15 3.09475 0.00023 -0.00219 0.00437 0.00218 3.09693 D16 -0.07188 0.00015 -0.00823 0.01013 0.00227 -0.06961 D17 0.21697 -0.00023 0.03402 -0.00304 0.03100 0.24797 D18 2.32533 0.00011 0.03539 0.00215 0.03828 2.36361 D19 -1.86223 -0.00021 0.04022 -0.00412 0.03600 -1.82623 D20 -2.89273 -0.00042 0.03253 -0.00445 0.02815 -2.86458 D21 -0.78438 -0.00008 0.03390 0.00075 0.03543 -0.74894 D22 1.31125 -0.00040 0.03874 -0.00552 0.03316 1.34440 D23 0.02345 -0.00007 -0.00330 0.00060 -0.00255 0.02090 D24 -3.10818 -0.00022 0.00240 -0.00896 -0.00636 -3.11454 D25 -3.09352 0.00001 0.00252 -0.00514 -0.00309 -3.09661 D26 0.05804 -0.00014 0.00822 -0.01470 -0.00691 0.05113 D27 -1.43519 0.00013 -0.08965 -0.02723 -0.11656 -1.55175 D28 0.64469 -0.00008 -0.09854 -0.03052 -0.13002 0.51468 D29 2.71256 0.00006 -0.08390 -0.02645 -0.11188 2.60068 D30 1.68145 0.00005 -0.09562 -0.02148 -0.11629 1.56516 D31 -2.52185 -0.00016 -0.10451 -0.02477 -0.12975 -2.65160 D32 -0.45399 -0.00002 -0.08987 -0.02070 -0.11161 -0.56560 D33 -0.01279 0.00003 0.00603 -0.00297 0.00294 -0.00985 D34 3.13391 0.00005 0.00667 -0.00314 0.00349 3.13740 D35 3.11887 0.00018 0.00036 0.00654 0.00674 3.12561 D36 -0.01761 0.00020 0.00100 0.00637 0.00729 -0.01032 D37 0.99982 0.00008 0.02608 0.00531 0.02950 1.02931 D38 -1.02210 -0.00041 0.02637 -0.00117 0.02461 -0.99749 D39 -3.13937 0.00021 0.02530 0.00815 0.03249 -3.10688 D40 1.12190 -0.00029 0.02559 0.00167 0.02760 1.14950 D41 -1.11879 0.00009 0.02809 0.00651 0.03372 -1.08507 D42 -3.14071 -0.00040 0.02838 0.00003 0.02883 -3.11187 D43 -0.21394 0.00025 0.17646 0.04102 0.21710 0.00316 D44 1.91692 0.00036 0.17259 0.04092 0.21222 2.12914 D45 -2.36695 0.00025 0.17275 0.03908 0.21170 -2.15525 D46 -0.53226 -0.00016 -0.13403 -0.02822 -0.16158 -0.69383 D47 1.43186 -0.00058 -0.13602 -0.02905 -0.16581 1.26605 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.249084 0.001800 NO RMS Displacement 0.048991 0.001200 NO Predicted change in Energy=-1.285085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734070 -1.090496 -0.016461 2 6 0 -1.513323 -1.416257 0.576398 3 6 0 -0.479348 -0.468290 0.631968 4 6 0 -0.677668 0.814037 0.086944 5 6 0 -1.902185 1.124638 -0.523917 6 6 0 -2.928279 0.179501 -0.570692 7 1 0 0.961567 -1.909684 1.362264 8 1 0 -3.534409 -1.828057 -0.051206 9 1 0 -1.361766 -2.411204 0.990546 10 6 0 0.837174 -0.818074 1.228734 11 6 0 0.374628 1.881875 0.164784 12 1 0 -2.054816 2.106636 -0.970665 13 1 0 -3.876461 0.429459 -1.042826 14 1 0 0.263501 2.470724 1.101765 15 8 0 1.732459 1.430917 0.193417 16 16 0 2.163989 -0.185061 0.140262 17 8 0 1.959995 -0.767949 -1.183028 18 1 0 0.334867 2.569353 -0.707898 19 1 0 0.949063 -0.367437 2.233495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.427215 1.403864 0.000000 4 C 2.804769 2.431480 1.407390 0.000000 5 C 2.419992 2.796078 2.428571 1.403234 0.000000 6 C 1.399207 2.421643 2.804155 2.429068 1.395830 7 H 4.028608 2.643130 2.164991 3.425229 4.578850 8 H 1.088919 2.155981 3.413076 3.893676 3.406760 9 H 2.154426 1.088305 2.163829 3.418577 3.884306 10 C 3.791901 2.511614 1.487182 2.502443 3.788140 11 C 4.304863 3.822494 2.543779 1.501221 2.496316 12 H 3.404930 3.885537 3.417715 2.164690 1.089587 13 H 2.160728 3.407781 3.892462 3.414170 2.156456 14 H 4.787290 4.306011 3.067627 2.158766 3.024067 15 O 5.133366 4.334533 2.948119 2.490098 3.717393 16 S 4.983508 3.902394 2.703558 3.012649 4.323218 17 O 4.847593 3.947128 3.055225 3.327578 4.351178 18 H 4.826070 4.577151 3.418401 2.176726 2.669355 19 H 4.376138 3.147910 2.148352 2.941057 4.237832 6 7 8 9 10 6 C 0.000000 7 H 4.819949 0.000000 8 H 2.160451 4.713636 0.000000 9 H 3.406344 2.405738 2.479049 0.000000 10 C 4.290889 1.106759 4.665732 2.725828 0.000000 11 C 3.787901 4.019251 5.393590 4.703985 2.938650 12 H 2.153316 5.538227 4.303070 4.973686 4.664214 13 H 1.088319 5.887492 2.489314 4.304376 5.379097 14 H 4.270160 4.443324 5.850895 5.146560 3.340870 15 O 4.885937 3.622167 6.198439 4.997153 2.632751 16 S 5.154566 2.431755 5.933619 4.255543 1.829184 17 O 5.016756 2.962926 5.709057 4.296372 2.660796 18 H 4.047016 4.973941 5.894044 5.528944 3.934148 19 H 4.816262 1.771362 5.239732 3.325934 1.106859 11 12 13 14 15 11 C 0.000000 12 H 2.691089 0.000000 13 H 4.651837 2.477200 0.000000 14 H 1.112216 3.130833 5.089726 0.000000 15 O 1.431044 4.019345 5.830196 2.015969 0.000000 16 S 2.733978 4.927915 6.185820 3.404340 1.673448 17 O 3.369207 4.942373 5.959669 4.311308 2.604110 18 H 1.111656 2.448211 4.735674 1.813753 2.015357 19 H 3.109493 5.040929 5.886850 3.131447 2.830142 16 17 18 19 16 S 0.000000 17 O 1.460298 0.000000 18 H 3.413481 3.742242 0.000000 19 H 2.427123 3.585390 4.201638 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840911 -0.896835 -0.148761 2 6 0 -1.627449 -1.421062 0.299033 3 6 0 -0.516345 -0.581058 0.474175 4 6 0 -0.629813 0.793945 0.196256 5 6 0 -1.849068 1.307130 -0.271851 6 6 0 -2.951712 0.467597 -0.438292 7 1 0 0.828837 -2.239471 0.831017 8 1 0 -3.700915 -1.552356 -0.276949 9 1 0 -1.542092 -2.486043 0.506247 10 6 0 0.790626 -1.136614 0.915643 11 6 0 0.510515 1.745501 0.415021 12 1 0 -1.937974 2.365875 -0.513417 13 1 0 -3.894991 0.874045 -0.798102 14 1 0 0.489268 2.147126 1.451974 15 8 0 1.825823 1.198604 0.278066 16 16 0 2.117939 -0.403432 -0.107391 17 8 0 1.809420 -0.700714 -1.503424 18 1 0 0.491099 2.590818 -0.306672 19 1 0 0.982744 -0.899836 1.979675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9849641 0.7842045 0.6578374 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4869308052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009717 -0.000245 0.002465 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772136369442E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086706 -0.000132630 0.000373651 2 6 -0.000480101 -0.000125717 -0.000303716 3 6 0.001345140 -0.000147225 -0.000117380 4 6 -0.000374188 0.000643728 0.000067782 5 6 -0.000285617 -0.000382021 -0.000061811 6 6 0.000037476 0.000265811 -0.000016426 7 1 -0.000256585 0.000861266 0.000170216 8 1 -0.000039502 -0.000049645 -0.000173384 9 1 0.000091261 0.000021230 0.000067041 10 6 -0.002094048 -0.002058707 0.000936215 11 6 -0.001171891 0.000934023 -0.000626947 12 1 0.000029550 0.000074308 0.000259826 13 1 -0.000050967 -0.000070365 -0.000034731 14 1 0.000297034 -0.000061760 -0.000385592 15 8 0.001079891 -0.000209167 0.000621635 16 16 0.001056293 0.000703070 -0.001701594 17 8 0.000146825 0.000071967 0.000998099 18 1 0.000024373 -0.000383210 0.000357887 19 1 0.000558350 0.000045047 -0.000430772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094048 RMS 0.000655026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465900 RMS 0.000297912 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.12D-04 DEPred=-1.29D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 1.7263D+00 1.6179D+00 Trust test= 1.65D+00 RLast= 5.39D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01065 0.01514 0.01573 0.01681 Eigenvalues --- 0.02068 0.02102 0.02112 0.02117 0.02213 Eigenvalues --- 0.02599 0.04442 0.05907 0.06534 0.07197 Eigenvalues --- 0.07999 0.09555 0.10432 0.12351 0.12434 Eigenvalues --- 0.15267 0.16000 0.16000 0.16004 0.16027 Eigenvalues --- 0.21232 0.21664 0.21999 0.22536 0.23139 Eigenvalues --- 0.24132 0.24750 0.32144 0.32920 0.33058 Eigenvalues --- 0.33565 0.33752 0.34862 0.34929 0.34984 Eigenvalues --- 0.35011 0.35248 0.36817 0.39272 0.40985 Eigenvalues --- 0.41729 0.44526 0.45927 0.46028 0.53477 Eigenvalues --- 0.93269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.30108744D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91995 -1.53591 0.40174 0.82883 -0.61461 Iteration 1 RMS(Cart)= 0.04422240 RMS(Int)= 0.00225896 Iteration 2 RMS(Cart)= 0.00224938 RMS(Int)= 0.00126927 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00126926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00014 -0.00069 -0.00041 -0.00081 2.63658 R2 2.64412 0.00010 0.00007 0.00013 0.00066 2.64478 R3 2.05776 0.00007 -0.00021 0.00025 0.00003 2.05779 R4 2.65292 0.00037 0.00118 0.00064 0.00165 2.65457 R5 2.05660 0.00002 0.00002 0.00013 0.00015 2.05675 R6 2.65958 0.00055 0.00066 -0.00056 -0.00038 2.65920 R7 2.81037 -0.00049 0.00186 -0.00263 0.00008 2.81045 R8 2.65173 0.00012 0.00203 -0.00007 0.00167 2.65340 R9 2.83690 0.00031 0.00187 -0.00008 0.00098 2.83787 R10 2.63774 -0.00005 -0.00087 -0.00017 -0.00087 2.63687 R11 2.05902 -0.00004 0.00014 -0.00010 0.00004 2.05907 R12 2.05663 0.00004 -0.00003 0.00017 0.00014 2.05676 R13 2.09147 -0.00086 -0.00063 -0.00174 -0.00237 2.08910 R14 3.45666 0.00147 -0.00320 0.00478 0.00257 3.45923 R15 2.09166 -0.00032 0.00121 -0.00102 0.00019 2.09185 R16 2.10178 -0.00039 0.00150 -0.00150 0.00001 2.10179 R17 2.70428 0.00121 -0.00099 0.00243 0.00045 2.70473 R18 2.10073 -0.00052 0.00047 -0.00118 -0.00072 2.10001 R19 3.16236 0.00015 -0.00463 0.00220 -0.00269 3.15967 R20 2.75956 -0.00095 0.00099 -0.00060 0.00039 2.75995 A1 2.09616 -0.00003 -0.00072 -0.00068 -0.00120 2.09495 A2 2.09247 0.00009 0.00080 0.00059 0.00128 2.09375 A3 2.09455 -0.00006 -0.00006 0.00008 -0.00008 2.09446 A4 2.09835 0.00015 0.00143 0.00120 0.00218 2.10053 A5 2.09076 0.00003 -0.00034 -0.00003 -0.00015 2.09061 A6 2.09405 -0.00019 -0.00105 -0.00119 -0.00202 2.09203 A7 2.08994 -0.00016 -0.00040 -0.00060 -0.00093 2.08901 A8 2.10490 -0.00023 -0.00530 -0.00351 -0.00690 2.09800 A9 2.08799 0.00039 0.00580 0.00425 0.00802 2.09601 A10 2.08659 -0.00019 -0.00185 -0.00052 -0.00157 2.08502 A11 2.12851 -0.00005 0.01166 0.00361 0.01166 2.14018 A12 2.06782 0.00024 -0.00985 -0.00293 -0.00998 2.05784 A13 2.10157 0.00020 0.00171 0.00126 0.00227 2.10384 A14 2.09465 -0.00022 -0.00073 -0.00142 -0.00182 2.09283 A15 2.08695 0.00002 -0.00093 0.00015 -0.00045 2.08650 A16 2.09356 0.00002 -0.00026 -0.00052 -0.00070 2.09286 A17 2.09581 -0.00009 -0.00017 -0.00005 -0.00026 2.09555 A18 2.09379 0.00007 0.00045 0.00055 0.00096 2.09475 A19 1.96047 0.00007 -0.00092 0.00049 0.00011 1.96059 A20 1.89858 -0.00005 0.00599 0.00070 0.00613 1.90472 A21 1.93691 0.00026 -0.00260 0.00093 -0.00201 1.93490 A22 1.90879 0.00028 0.00079 0.00354 0.00474 1.91353 A23 1.85530 -0.00005 -0.00078 -0.00004 -0.00086 1.85443 A24 1.90282 -0.00053 -0.00272 -0.00582 -0.00859 1.89423 A25 1.92862 0.00023 -0.00177 0.00249 0.00233 1.93095 A26 2.02861 -0.00002 0.00945 0.00099 0.00414 2.03274 A27 1.95424 0.00001 -0.00465 -0.00180 -0.00529 1.94895 A28 1.81810 -0.00030 -0.00892 -0.00499 -0.01221 1.80589 A29 1.90747 -0.00005 -0.00024 0.00046 -0.00022 1.90725 A30 1.81783 0.00010 0.00606 0.00265 0.01106 1.82889 A31 2.15118 -0.00007 -0.00277 0.00212 -0.00805 2.14313 A32 1.69938 0.00008 -0.00922 -0.00069 -0.01318 1.68620 A33 1.87525 -0.00032 0.00352 -0.00189 0.00189 1.87714 A34 1.95866 0.00015 0.00085 0.00408 0.00526 1.96391 D1 0.01124 -0.00002 0.00409 -0.00579 -0.00165 0.00959 D2 -3.12312 -0.00006 -0.00021 -0.00213 -0.00229 -3.12541 D3 -3.13516 -0.00006 0.00610 -0.00883 -0.00272 -3.13787 D4 0.01367 -0.00010 0.00180 -0.00517 -0.00336 0.01031 D5 -0.00630 0.00003 -0.00074 0.00178 0.00104 -0.00526 D6 3.12962 0.00001 0.00056 -0.00026 0.00026 3.12988 D7 3.14010 0.00007 -0.00275 0.00482 0.00210 -3.14098 D8 -0.00716 0.00005 -0.00146 0.00278 0.00132 -0.00584 D9 -0.00008 -0.00001 -0.00283 0.00324 0.00037 0.00028 D10 -3.11260 -0.00015 -0.00678 -0.00245 -0.00913 -3.12173 D11 3.13426 0.00002 0.00148 -0.00043 0.00102 3.13528 D12 0.02174 -0.00012 -0.00246 -0.00612 -0.00848 0.01327 D13 -0.01588 0.00004 -0.00172 0.00329 0.00153 -0.01434 D14 3.10077 0.00006 -0.00416 0.01101 0.00716 3.10793 D15 3.09693 0.00017 0.00200 0.00879 0.01077 3.10769 D16 -0.06961 0.00019 -0.00045 0.01651 0.01640 -0.05322 D17 0.24797 -0.00012 0.03216 -0.00052 0.03168 0.27965 D18 2.36361 0.00025 0.03670 0.00473 0.04199 2.40560 D19 -1.82623 -0.00028 0.03560 -0.00143 0.03406 -1.79217 D20 -2.86458 -0.00025 0.02832 -0.00613 0.02230 -2.84228 D21 -0.74894 0.00012 0.03286 -0.00088 0.03261 -0.71634 D22 1.34440 -0.00041 0.03177 -0.00704 0.02468 1.36908 D23 0.02090 -0.00004 0.00507 -0.00730 -0.00213 0.01877 D24 -3.11454 -0.00012 0.00244 -0.00487 -0.00232 -3.11686 D25 -3.09661 -0.00005 0.00729 -0.01485 -0.00780 -3.10441 D26 0.05113 -0.00013 0.00465 -0.01242 -0.00799 0.04315 D27 -1.55175 0.00000 -0.08358 -0.02500 -0.10823 -1.65998 D28 0.51468 -0.00024 -0.08997 -0.02896 -0.11962 0.39505 D29 2.60068 -0.00010 -0.07860 -0.02610 -0.10592 2.49476 D30 1.56516 0.00001 -0.08596 -0.01732 -0.10257 1.46258 D31 -2.65160 -0.00023 -0.09235 -0.02129 -0.11397 -2.76557 D32 -0.56560 -0.00009 -0.08097 -0.01843 -0.10027 -0.66587 D33 -0.00985 0.00001 -0.00387 0.00480 0.00085 -0.00900 D34 3.13740 0.00002 -0.00516 0.00683 0.00164 3.13905 D35 3.12561 0.00008 -0.00125 0.00237 0.00104 3.12665 D36 -0.01032 0.00010 -0.00255 0.00440 0.00182 -0.00849 D37 1.02931 -0.00020 0.00980 -0.00518 0.00331 1.03262 D38 -0.99749 -0.00031 0.01158 -0.00878 0.00246 -0.99504 D39 -3.10688 0.00003 0.01303 -0.00188 0.01047 -3.09641 D40 1.14950 -0.00007 0.01481 -0.00548 0.00962 1.15912 D41 -1.08507 -0.00017 0.01112 -0.00321 0.00725 -1.07781 D42 -3.11187 -0.00027 0.01290 -0.00681 0.00640 -3.10547 D43 0.00316 0.00018 0.14437 0.02499 0.16898 0.17214 D44 2.12914 0.00023 0.14140 0.02506 0.16542 2.29455 D45 -2.15525 0.00009 0.13997 0.02466 0.16463 -1.99062 D46 -0.69383 0.00014 -0.10133 -0.00926 -0.10965 -0.80348 D47 1.26605 -0.00014 -0.10182 -0.01047 -0.11246 1.15359 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.193247 0.001800 NO RMS Displacement 0.044078 0.001200 NO Predicted change in Energy=-1.024309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741349 -1.087829 -0.005772 2 6 0 -1.516220 -1.419519 0.573601 3 6 0 -0.476069 -0.476697 0.623237 4 6 0 -0.673937 0.808438 0.085222 5 6 0 -1.905169 1.125651 -0.510591 6 6 0 -2.935888 0.185988 -0.551944 7 1 0 0.961413 -1.935229 1.323118 8 1 0 -3.544500 -1.822480 -0.037739 9 1 0 -1.364275 -2.416218 0.983579 10 6 0 0.836897 -0.841721 1.218815 11 6 0 0.376900 1.879843 0.140439 12 1 0 -2.058288 2.110879 -0.950059 13 1 0 -3.887674 0.441717 -1.013790 14 1 0 0.217084 2.540627 1.020698 15 8 0 1.729750 1.439087 0.295678 16 16 0 2.178750 -0.166804 0.172479 17 8 0 1.995032 -0.697248 -1.175834 18 1 0 0.383670 2.495955 -0.784383 19 1 0 0.938791 -0.419807 2.237130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395218 0.000000 3 C 2.429121 1.404739 0.000000 4 C 2.806831 2.431408 1.407190 0.000000 5 C 2.419407 2.793680 2.428047 1.404119 0.000000 6 C 1.399557 2.420736 2.805515 2.431018 1.395370 7 H 4.024236 2.639393 2.164140 3.425560 4.576982 8 H 1.088938 2.156394 3.415156 3.895764 3.406240 9 H 2.154012 1.088383 2.163446 3.417897 3.882003 10 C 3.789990 2.507451 1.487224 2.508122 3.792140 11 C 4.307195 3.828488 2.552240 1.501738 2.490077 12 H 3.404406 3.883180 3.416757 2.164391 1.089611 13 H 2.160943 3.407023 3.893892 3.416200 2.156688 14 H 4.792876 4.345917 3.121327 2.160905 2.975057 15 O 5.144599 4.334188 2.939925 2.493936 3.736435 16 S 5.008735 3.922116 2.710586 3.016045 4.337674 17 O 4.894374 3.988870 3.064578 3.313721 4.356268 18 H 4.818245 4.559017 3.399589 2.173122 2.681693 19 H 4.361225 3.129509 2.147024 2.956379 4.245764 6 7 8 9 10 6 C 0.000000 7 H 4.817092 0.000000 8 H 2.160731 4.708279 0.000000 9 H 3.405771 2.399054 2.479717 0.000000 10 C 4.292515 1.105506 4.662344 2.716530 0.000000 11 C 3.784588 4.036726 5.395954 4.711551 2.963343 12 H 2.152645 5.536869 4.302611 4.971440 4.669471 13 H 1.088391 5.884272 2.489383 4.304047 5.380828 14 H 4.237778 4.547392 5.857175 5.203113 3.444372 15 O 4.904783 3.609984 6.210209 4.990949 2.617528 16 S 5.177718 2.435817 5.961630 4.274432 1.830546 17 O 5.048100 2.974176 5.766092 4.347742 2.663924 18 H 4.050856 4.940723 5.885310 5.505492 3.918966 19 H 4.812386 1.769869 5.219426 3.295627 1.106960 11 12 13 14 15 11 C 0.000000 12 H 2.678191 0.000000 13 H 4.646186 2.477260 0.000000 14 H 1.112219 3.040704 5.039207 0.000000 15 O 1.431281 4.043809 5.853623 2.006788 0.000000 16 S 2.726986 4.939678 6.211202 3.449318 1.672025 17 O 3.315467 4.936188 5.994141 4.297637 2.607614 18 H 1.111277 2.477678 4.745198 1.813302 2.023718 19 H 3.162312 5.054208 5.882641 3.280965 2.801845 16 17 18 19 16 S 0.000000 17 O 1.460503 0.000000 18 H 3.350848 3.598092 0.000000 19 H 2.421630 3.583426 4.235489 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857076 -0.888513 -0.145512 2 6 0 -1.640367 -1.423676 0.278577 3 6 0 -0.519965 -0.593293 0.447263 4 6 0 -0.628546 0.785287 0.186669 5 6 0 -1.853368 1.310100 -0.255974 6 6 0 -2.963722 0.480405 -0.416529 7 1 0 0.814293 -2.269395 0.753761 8 1 0 -3.722484 -1.537470 -0.270852 9 1 0 -1.558000 -2.491262 0.473652 10 6 0 0.781958 -1.171043 0.875090 11 6 0 0.514085 1.739271 0.385481 12 1 0 -1.939285 2.372523 -0.482087 13 1 0 -3.909685 0.896622 -0.757869 14 1 0 0.454226 2.219271 1.387004 15 8 0 1.828554 1.173303 0.365058 16 16 0 2.128012 -0.404485 -0.100322 17 8 0 1.835788 -0.636341 -1.512383 18 1 0 0.532164 2.526838 -0.398322 19 1 0 0.967862 -0.972297 1.948076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031980 0.7785084 0.6537941 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3684026014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008196 0.001270 0.000469 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773599226039E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179477 0.000015906 0.000185963 2 6 -0.000404893 -0.000072591 -0.000315793 3 6 0.000994363 0.000141490 0.000032826 4 6 -0.000435861 0.000081095 0.000270795 5 6 -0.000250362 -0.000295137 -0.000100836 6 6 0.000120680 0.000077535 0.000007590 7 1 -0.000076941 0.000402746 -0.000043737 8 1 0.000013730 -0.000008042 -0.000075113 9 1 0.000025858 -0.000010524 0.000045275 10 6 -0.001293346 -0.001327587 0.000205520 11 6 -0.000500476 0.000724505 -0.000434064 12 1 -0.000038784 0.000087243 0.000215409 13 1 0.000005231 -0.000018263 0.000031194 14 1 0.000171345 -0.000030779 -0.000227082 15 8 0.000369074 0.000829794 0.000051342 16 16 0.000587947 -0.000648096 -0.000547673 17 8 0.000097661 0.000257817 0.000702036 18 1 0.000078758 -0.000308888 0.000117708 19 1 0.000356537 0.000101777 -0.000121360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327587 RMS 0.000403595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923617 RMS 0.000213745 Search for a local minimum. Step number 8 out of a maximum of 111 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 DE= -1.46D-04 DEPred=-1.02D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.7210D+00 1.2966D+00 Trust test= 1.43D+00 RLast= 4.32D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.01058 0.01485 0.01508 0.01672 Eigenvalues --- 0.02045 0.02092 0.02112 0.02115 0.02214 Eigenvalues --- 0.02607 0.04380 0.05840 0.06608 0.07159 Eigenvalues --- 0.08291 0.09329 0.10523 0.12243 0.12421 Eigenvalues --- 0.15051 0.15999 0.16000 0.16005 0.16070 Eigenvalues --- 0.21294 0.21464 0.21999 0.22540 0.23915 Eigenvalues --- 0.24158 0.24869 0.31693 0.32920 0.33025 Eigenvalues --- 0.33336 0.33791 0.34502 0.34892 0.34969 Eigenvalues --- 0.35009 0.35090 0.37179 0.40754 0.41674 Eigenvalues --- 0.42316 0.44563 0.45911 0.46044 0.53406 Eigenvalues --- 0.91982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76334088D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84685 -3.09622 1.49460 0.54856 -0.79378 Iteration 1 RMS(Cart)= 0.05743000 RMS(Int)= 0.00297105 Iteration 2 RMS(Cart)= 0.00312342 RMS(Int)= 0.00144835 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00144834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63658 -0.00026 0.00019 -0.00184 -0.00130 2.63528 R2 2.64478 -0.00010 0.00018 -0.00068 0.00006 2.64484 R3 2.05779 0.00000 0.00003 -0.00030 -0.00027 2.05752 R4 2.65457 0.00024 0.00150 0.00066 0.00196 2.65653 R5 2.05675 0.00003 0.00058 -0.00015 0.00043 2.05718 R6 2.65920 0.00029 -0.00139 0.00086 -0.00120 2.65801 R7 2.81045 -0.00043 -0.00196 0.00087 -0.00015 2.81029 R8 2.65340 0.00009 0.00082 0.00107 0.00155 2.65495 R9 2.83787 0.00045 0.00046 0.00224 0.00169 2.83956 R10 2.63687 -0.00019 0.00028 -0.00187 -0.00138 2.63549 R11 2.05907 0.00000 0.00069 -0.00029 0.00040 2.05946 R12 2.05676 -0.00002 0.00020 -0.00039 -0.00020 2.05656 R13 2.08910 -0.00041 -0.00132 -0.00021 -0.00153 2.08758 R14 3.45923 0.00056 -0.00233 0.00041 -0.00073 3.45850 R15 2.09185 -0.00004 0.00174 0.00006 0.00180 2.09365 R16 2.10179 -0.00022 0.00068 -0.00047 0.00021 2.10200 R17 2.70473 0.00062 -0.00190 0.00052 -0.00243 2.70230 R18 2.10001 -0.00027 0.00097 -0.00118 -0.00021 2.09979 R19 3.15967 0.00092 0.00224 0.00216 0.00417 3.16384 R20 2.75995 -0.00075 -0.00018 -0.00026 -0.00044 2.75951 A1 2.09495 0.00003 -0.00171 0.00043 -0.00106 2.09389 A2 2.09375 0.00001 0.00124 -0.00034 0.00079 2.09454 A3 2.09446 -0.00004 0.00048 -0.00008 0.00028 2.09475 A4 2.10053 0.00010 0.00306 0.00029 0.00280 2.10333 A5 2.09061 -0.00002 -0.00109 -0.00025 -0.00105 2.08955 A6 2.09203 -0.00009 -0.00203 0.00001 -0.00174 2.09029 A7 2.08901 -0.00016 -0.00163 -0.00063 -0.00218 2.08683 A8 2.09800 -0.00023 -0.00908 -0.00198 -0.00875 2.08924 A9 2.09601 0.00039 0.01090 0.00264 0.01107 2.10708 A10 2.08502 -0.00012 -0.00118 -0.00045 -0.00067 2.08434 A11 2.14018 0.00010 0.01388 0.00183 0.01132 2.15150 A12 2.05784 0.00002 -0.01252 -0.00137 -0.01053 2.04731 A13 2.10384 0.00011 0.00288 0.00016 0.00221 2.10605 A14 2.09283 -0.00010 -0.00197 0.00024 -0.00131 2.09151 A15 2.08650 -0.00001 -0.00096 -0.00035 -0.00089 2.08561 A16 2.09286 0.00003 -0.00143 0.00029 -0.00106 2.09180 A17 2.09555 -0.00004 0.00050 -0.00004 0.00042 2.09597 A18 2.09475 0.00001 0.00094 -0.00025 0.00065 2.09540 A19 1.96059 0.00011 -0.00149 -0.00008 -0.00094 1.95964 A20 1.90472 -0.00009 0.01403 -0.00046 0.01281 1.91753 A21 1.93490 0.00015 -0.00409 0.00134 -0.00298 1.93192 A22 1.91353 0.00012 -0.00159 0.00093 -0.00017 1.91336 A23 1.85443 0.00002 0.00104 -0.00005 0.00083 1.85526 A24 1.89423 -0.00033 -0.00867 -0.00172 -0.01042 1.88380 A25 1.93095 0.00020 0.00015 0.00281 0.00502 1.93597 A26 2.03274 -0.00007 0.00667 0.00082 0.00025 2.03299 A27 1.94895 -0.00003 -0.00567 -0.00252 -0.00700 1.94196 A28 1.80589 -0.00021 -0.01076 -0.00083 -0.00961 1.79627 A29 1.90725 0.00002 0.00103 0.00014 0.00067 1.90792 A30 1.82889 0.00009 0.00858 -0.00045 0.01083 1.83972 A31 2.14313 -0.00024 -0.00404 -0.00135 -0.01335 2.12978 A32 1.68620 0.00029 -0.00656 0.00253 -0.00777 1.67843 A33 1.87714 -0.00018 0.00421 -0.00077 0.00365 1.88079 A34 1.96391 -0.00020 -0.00584 0.00130 -0.00412 1.95979 D1 0.00959 0.00000 0.00035 -0.00053 -0.00011 0.00948 D2 -3.12541 -0.00004 0.00718 -0.00977 -0.00252 -3.12792 D3 -3.13787 -0.00001 0.00103 0.00124 0.00228 -3.13559 D4 0.01031 -0.00005 0.00785 -0.00800 -0.00012 0.01019 D5 -0.00526 0.00003 0.00005 0.00400 0.00404 -0.00122 D6 3.12988 0.00003 0.00146 0.00328 0.00469 3.13457 D7 -3.14098 0.00004 -0.00063 0.00223 0.00165 -3.13933 D8 -0.00584 0.00004 0.00079 0.00151 0.00230 -0.00354 D9 0.00028 -0.00005 0.00008 -0.00540 -0.00535 -0.00507 D10 -3.12173 -0.00007 -0.01012 -0.00696 -0.01694 -3.13867 D11 3.13528 -0.00001 -0.00676 0.00385 -0.00294 3.13234 D12 0.01327 -0.00003 -0.01695 0.00229 -0.01453 -0.00126 D13 -0.01434 0.00006 -0.00091 0.00781 0.00686 -0.00748 D14 3.10793 0.00014 0.00858 0.00797 0.01702 3.12496 D15 3.10769 0.00007 0.00909 0.00932 0.01834 3.12604 D16 -0.05322 0.00016 0.01858 0.00948 0.02850 -0.02471 D17 0.27965 0.00001 0.04590 0.00253 0.04852 0.32817 D18 2.40560 0.00017 0.05271 0.00334 0.05671 2.46231 D19 -1.79217 -0.00020 0.04849 0.00174 0.05011 -1.74206 D20 -2.84228 -0.00001 0.03580 0.00099 0.03695 -2.80533 D21 -0.71634 0.00016 0.04261 0.00180 0.04514 -0.67120 D22 1.36908 -0.00021 0.03838 0.00021 0.03853 1.40762 D23 0.01877 -0.00002 0.00134 -0.00439 -0.00296 0.01581 D24 -3.11686 -0.00011 0.00902 -0.01431 -0.00521 -3.12207 D25 -3.10441 -0.00011 -0.00803 -0.00457 -0.01276 -3.11717 D26 0.04315 -0.00019 -0.00035 -0.01450 -0.01501 0.02814 D27 -1.65998 -0.00011 -0.11576 -0.01972 -0.13513 -1.79510 D28 0.39505 -0.00029 -0.12505 -0.01810 -0.14375 0.25130 D29 2.49476 -0.00025 -0.11307 -0.02012 -0.13465 2.36010 D30 1.46258 -0.00003 -0.10627 -0.01955 -0.12507 1.33752 D31 -2.76557 -0.00020 -0.11556 -0.01793 -0.13369 -2.89926 D32 -0.66587 -0.00016 -0.10358 -0.01996 -0.12460 -0.79046 D33 -0.00900 -0.00002 -0.00090 -0.00153 -0.00249 -0.01149 D34 3.13905 -0.00002 -0.00231 -0.00081 -0.00314 3.13591 D35 3.12665 0.00006 -0.00855 0.00836 -0.00025 3.12640 D36 -0.00849 0.00006 -0.00996 0.00908 -0.00090 -0.00939 D37 1.03262 -0.00030 -0.01538 -0.00397 -0.02080 1.01182 D38 -0.99504 -0.00014 -0.00759 -0.00620 -0.01417 -1.00921 D39 -3.09641 -0.00013 -0.00903 -0.00377 -0.01359 -3.11000 D40 1.15912 0.00002 -0.00124 -0.00599 -0.00695 1.15216 D41 -1.07781 -0.00023 -0.01357 -0.00428 -0.01845 -1.09627 D42 -3.10547 -0.00007 -0.00578 -0.00651 -0.01182 -3.11729 D43 0.17214 0.00003 0.16131 0.01492 0.17527 0.34741 D44 2.29455 0.00008 0.15781 0.01835 0.17474 2.46929 D45 -1.99062 0.00005 0.15793 0.01800 0.17572 -1.81490 D46 -0.80348 0.00023 -0.09049 -0.00568 -0.09517 -0.89865 D47 1.15359 0.00011 -0.09108 -0.00491 -0.09609 1.05750 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.218995 0.001800 NO RMS Displacement 0.057203 0.001200 NO Predicted change in Energy=-9.933382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751246 -1.083681 0.006765 2 6 0 -1.519232 -1.423626 0.564699 3 6 0 -0.473058 -0.485718 0.609980 4 6 0 -0.672565 0.802579 0.081879 5 6 0 -1.912982 1.129052 -0.491391 6 6 0 -2.949233 0.196229 -0.523782 7 1 0 0.963829 -1.964211 1.263465 8 1 0 -3.557677 -1.814761 -0.018981 9 1 0 -1.365558 -2.424374 0.964656 10 6 0 0.834660 -0.868614 1.205679 11 6 0 0.379630 1.875077 0.105094 12 1 0 -2.068846 2.119299 -0.918970 13 1 0 -3.907802 0.461471 -0.965555 14 1 0 0.170573 2.619409 0.904811 15 8 0 1.713501 1.453429 0.401551 16 16 0 2.200156 -0.139249 0.229498 17 8 0 2.067645 -0.613408 -1.145277 18 1 0 0.445500 2.396297 -0.874025 19 1 0 0.917626 -0.490568 2.243788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394529 0.000000 3 C 2.431371 1.405774 0.000000 4 C 2.807941 2.430216 1.406557 0.000000 5 C 2.418064 2.790436 2.427732 1.404941 0.000000 6 C 1.399589 2.419427 2.807474 2.432633 1.394641 7 H 4.019503 2.635545 2.162783 3.424771 4.574259 8 H 1.088794 2.156136 3.417136 3.896731 3.405030 9 H 2.152939 1.088612 2.163501 3.416542 3.878993 10 C 3.787132 2.501940 1.487143 2.515460 3.797402 11 C 4.308863 3.833844 2.560340 1.502633 2.483631 12 H 3.403195 3.880164 3.416189 2.164499 1.089820 13 H 2.161139 3.405956 3.895759 3.417635 2.156339 14 H 4.801706 4.395140 3.184808 2.165403 2.917490 15 O 5.150412 4.330661 2.929978 2.493813 3.748859 16 S 5.045586 3.949156 2.722293 3.026773 4.364192 17 O 4.976954 4.055387 3.090696 3.319591 4.394215 18 H 4.806789 4.530112 3.369278 2.168815 2.704580 19 H 4.337819 3.102936 2.145543 2.979057 4.256374 6 7 8 9 10 6 C 0.000000 7 H 4.813919 0.000000 8 H 2.160813 4.702235 0.000000 9 H 3.404562 2.393131 2.478821 0.000000 10 C 4.294506 1.104698 4.656996 2.705446 0.000000 11 C 3.780919 4.052560 5.397470 4.719089 2.991016 12 H 2.151617 5.534907 4.301562 4.968665 4.676763 13 H 1.088287 5.880922 2.489945 4.303118 5.382781 14 H 4.200698 4.665561 5.866438 5.272857 3.563403 15 O 4.917101 3.603494 6.216367 4.983477 2.609763 16 S 5.214996 2.434765 6.001809 4.298438 1.830159 17 O 5.119652 2.974075 5.861402 4.417952 2.666904 18 H 4.060441 4.883806 5.872779 5.468048 3.890535 19 H 4.804554 1.770534 5.186708 3.254030 1.107913 11 12 13 14 15 11 C 0.000000 12 H 2.665219 0.000000 13 H 4.639681 2.476353 0.000000 14 H 1.112332 2.931089 4.978765 0.000000 15 O 1.429994 4.061195 5.869582 1.998351 0.000000 16 S 2.717958 4.964312 6.252692 3.490766 1.674233 17 O 3.256590 4.962808 6.074012 4.272336 2.605746 18 H 1.111164 2.529957 4.764783 1.813732 2.030744 19 H 3.234149 5.072816 5.872905 3.467406 2.793989 16 17 18 19 16 S 0.000000 17 O 1.460272 0.000000 18 H 3.274992 3.429761 0.000000 19 H 2.413643 3.580977 4.275237 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877390 -0.883252 -0.145592 2 6 0 -1.654726 -1.429793 0.243118 3 6 0 -0.525931 -0.608337 0.408144 4 6 0 -0.633227 0.774181 0.172490 5 6 0 -1.866274 1.311507 -0.233385 6 6 0 -2.984072 0.491494 -0.385471 7 1 0 0.800865 -2.300400 0.640877 8 1 0 -3.747782 -1.526296 -0.265535 9 1 0 -1.573201 -2.501455 0.416240 10 6 0 0.770019 -1.210690 0.819584 11 6 0 0.512777 1.730942 0.343340 12 1 0 -1.952361 2.378959 -0.435481 13 1 0 -3.935692 0.919081 -0.695240 14 1 0 0.414345 2.303302 1.292022 15 8 0 1.815783 1.152102 0.452904 16 16 0 2.144677 -0.401434 -0.077577 17 8 0 1.898660 -0.561926 -1.508001 18 1 0 0.575766 2.440700 -0.509279 19 1 0 0.940625 -1.068664 1.905030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0296919 0.7700283 0.6464778 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1349686521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009435 0.002740 -0.000679 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775397670964E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091684 -0.000018460 0.000200130 2 6 -0.000233007 -0.000216820 -0.000050104 3 6 0.000488482 0.000179025 -0.000022747 4 6 -0.000391282 -0.000006597 0.000478418 5 6 -0.000232724 0.000053473 -0.000088647 6 6 0.000060925 0.000046244 -0.000085518 7 1 -0.000066935 -0.000035042 -0.000070874 8 1 -0.000001242 -0.000057591 -0.000111297 9 1 0.000004110 0.000018773 0.000047506 10 6 -0.000151845 -0.000399272 -0.000100088 11 6 -0.000059499 0.000457549 -0.000518194 12 1 -0.000001803 0.000031693 0.000185035 13 1 -0.000022568 -0.000026026 -0.000030616 14 1 0.000056734 -0.000153034 -0.000190851 15 8 0.000340143 0.001127359 0.000176942 16 16 0.000235640 -0.000891092 0.000357294 17 8 -0.000039374 0.000084652 -0.000034956 18 1 -0.000053452 -0.000113243 -0.000086026 19 1 -0.000023987 -0.000081593 -0.000055405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127359 RMS 0.000269039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058053 RMS 0.000177595 Search for a local minimum. Step number 9 out of a maximum of 111 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 DE= -1.80D-04 DEPred=-9.93D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.7210D+00 1.4534D+00 Trust test= 1.81D+00 RLast= 4.84D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00782 0.01460 0.01502 0.01703 Eigenvalues --- 0.02048 0.02090 0.02114 0.02117 0.02207 Eigenvalues --- 0.02639 0.04330 0.05696 0.06440 0.06870 Eigenvalues --- 0.07293 0.10042 0.10919 0.12224 0.12795 Eigenvalues --- 0.14835 0.15988 0.16000 0.16004 0.16009 Eigenvalues --- 0.21271 0.21453 0.21999 0.22340 0.23733 Eigenvalues --- 0.24303 0.24710 0.31625 0.32959 0.33067 Eigenvalues --- 0.33346 0.33888 0.34329 0.34859 0.34973 Eigenvalues --- 0.34981 0.35094 0.36444 0.38383 0.41356 Eigenvalues --- 0.41769 0.44600 0.45908 0.46039 0.53734 Eigenvalues --- 0.95556 Eigenvalue 1 is 7.51D-05 Eigenvector: D45 D43 D44 D28 D29 1 0.35909 0.35807 0.35458 -0.30287 -0.28319 D27 D31 D32 D30 D47 1 -0.28311 -0.27527 -0.25559 -0.25551 -0.18865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.22732009D-05. DidBck=F Rises=F En-DIIS coefs: 0.92515 0.00000 0.00000 0.00000 0.07485 Iteration 1 RMS(Cart)= 0.13702613 RMS(Int)= 0.29244213 Iteration 2 RMS(Cart)= 0.10929312 RMS(Int)= 0.22018619 Iteration 3 RMS(Cart)= 0.08512278 RMS(Int)= 0.15446087 Iteration 4 RMS(Cart)= 0.07564770 RMS(Int)= 0.09640190 Iteration 5 RMS(Cart)= 0.06907693 RMS(Int)= 0.05577187 Iteration 6 RMS(Cart)= 0.03831119 RMS(Int)= 0.04632173 Iteration 7 RMS(Cart)= 0.00339125 RMS(Int)= 0.04623933 Iteration 8 RMS(Cart)= 0.00032808 RMS(Int)= 0.04624102 Iteration 9 RMS(Cart)= 0.00007159 RMS(Int)= 0.04624193 Iteration 10 RMS(Cart)= 0.00002623 RMS(Int)= 0.04624230 Iteration 11 RMS(Cart)= 0.00001030 RMS(Int)= 0.04624245 Iteration 12 RMS(Cart)= 0.00000404 RMS(Int)= 0.04624251 Iteration 13 RMS(Cart)= 0.00000159 RMS(Int)= 0.04624253 Iteration 14 RMS(Cart)= 0.00000062 RMS(Int)= 0.04624254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63528 -0.00010 0.00028 -0.00920 0.00336 2.63864 R2 2.64484 0.00008 -0.00015 0.00319 0.02209 2.66693 R3 2.05752 0.00004 0.00004 -0.00145 -0.00141 2.05611 R4 2.65653 0.00024 -0.00048 0.01609 0.00903 2.66556 R5 2.05718 0.00000 -0.00004 0.00317 0.00314 2.06031 R6 2.65801 0.00023 0.00040 -0.01136 -0.02989 2.62812 R7 2.81029 -0.00017 -0.00036 0.00280 0.04881 2.85910 R8 2.65495 0.00017 -0.00067 0.01244 -0.00073 2.65422 R9 2.83956 0.00048 -0.00043 0.01342 -0.02981 2.80976 R10 2.63549 0.00001 0.00032 -0.00926 -0.00243 2.63306 R11 2.05946 -0.00004 -0.00003 0.00237 0.00234 2.06181 R12 2.05656 0.00003 0.00000 -0.00100 -0.00100 2.05557 R13 2.08758 0.00002 0.00005 -0.00665 -0.00660 2.08098 R14 3.45850 0.00007 0.00073 -0.00888 0.03083 3.48933 R15 2.09365 -0.00008 -0.00026 0.01339 0.01313 2.10678 R16 2.10200 -0.00025 -0.00021 -0.00114 -0.00134 2.10066 R17 2.70230 0.00054 0.00036 -0.02074 -0.06599 2.63630 R18 2.09979 0.00002 -0.00009 0.00180 0.00171 2.10150 R19 3.16384 0.00106 0.00056 0.04527 0.03710 3.20094 R20 2.75951 0.00001 -0.00039 -0.00083 -0.00122 2.75830 A1 2.09389 0.00003 0.00028 -0.00717 0.00134 2.09524 A2 2.09454 0.00000 -0.00022 0.00534 0.00099 2.09553 A3 2.09475 -0.00003 -0.00007 0.00186 -0.00235 2.09239 A4 2.10333 0.00001 -0.00052 0.01980 0.00130 2.10463 A5 2.08955 0.00002 0.00017 -0.00737 0.00172 2.09127 A6 2.09029 -0.00002 0.00035 -0.01240 -0.00305 2.08725 A7 2.08683 -0.00002 0.00017 -0.01672 -0.01715 2.06968 A8 2.08924 -0.00025 0.00204 -0.06875 0.00379 2.09303 A9 2.10708 0.00027 -0.00224 0.08610 0.00980 2.11688 A10 2.08434 -0.00007 0.00041 -0.00169 0.03421 2.11855 A11 2.15150 0.00012 -0.00402 0.07784 -0.07673 2.07477 A12 2.04731 -0.00005 0.00359 -0.07529 0.03863 2.08594 A13 2.10605 0.00002 -0.00053 0.01391 -0.01582 2.09024 A14 2.09151 -0.00006 0.00026 -0.00968 0.00518 2.09669 A15 2.08561 0.00005 0.00027 -0.00420 0.01064 2.09625 A16 2.09180 0.00004 0.00017 -0.00780 -0.00505 2.08675 A17 2.09597 -0.00005 -0.00002 0.00270 0.00139 2.09736 A18 2.09540 0.00001 -0.00014 0.00511 0.00368 2.09907 A19 1.95964 0.00000 0.00028 -0.01465 0.00224 1.96189 A20 1.91753 -0.00006 -0.00164 0.11016 0.07008 1.98760 A21 1.93192 -0.00004 0.00097 -0.03260 -0.02810 1.90382 A22 1.91336 0.00011 -0.00077 -0.00426 0.00796 1.92133 A23 1.85526 0.00000 0.00011 0.00464 0.00018 1.85544 A24 1.88380 -0.00002 0.00112 -0.07014 -0.06003 1.82377 A25 1.93597 0.00003 -0.00048 0.03891 0.12053 2.05650 A26 2.03299 0.00000 -0.00184 -0.02074 -0.24181 1.79118 A27 1.94196 -0.00012 0.00199 -0.05303 -0.03675 1.90520 A28 1.79627 -0.00016 0.00357 -0.07067 0.03392 1.83019 A29 1.90792 0.00005 -0.00016 0.00701 -0.00417 1.90375 A30 1.83972 0.00021 -0.00306 0.10161 0.13640 1.97612 A31 2.12978 -0.00041 0.00165 -0.13344 -0.32106 1.80872 A32 1.67843 0.00039 0.00357 -0.05221 -0.14465 1.53378 A33 1.88079 -0.00014 -0.00060 0.02689 -0.01600 1.86479 A34 1.95979 -0.00027 -0.00121 -0.04434 -0.03107 1.92872 D1 0.00948 -0.00002 0.00061 -0.00931 -0.01055 -0.00107 D2 -3.12792 -0.00001 0.00099 -0.01867 -0.02375 3.13151 D3 -3.13559 -0.00007 0.00050 -0.00171 0.00017 -3.13542 D4 0.01019 -0.00005 0.00088 -0.01107 -0.01303 -0.00284 D5 -0.00122 0.00000 -0.00026 0.02757 0.03030 0.02909 D6 3.13457 -0.00001 -0.00019 0.03138 0.03315 -3.11547 D7 -3.13933 0.00005 -0.00015 0.01997 0.01960 -3.11973 D8 -0.00354 0.00004 -0.00009 0.02377 0.02244 0.01890 D9 -0.00507 0.00000 -0.00028 -0.03078 -0.03452 -0.03959 D10 -3.13867 0.00004 0.00131 -0.11987 -0.13233 3.01219 D11 3.13234 -0.00001 -0.00067 -0.02139 -0.02134 3.11100 D12 -0.00126 0.00003 0.00093 -0.11049 -0.11914 -0.12041 D13 -0.00748 0.00003 -0.00039 0.05229 0.06073 0.05325 D14 3.12496 0.00018 -0.00158 0.16718 0.16550 -2.99273 D15 3.12604 -0.00001 -0.00193 0.14159 0.15989 -2.99725 D16 -0.02471 0.00014 -0.00312 0.25648 0.26467 0.23996 D17 0.32817 0.00002 -0.01002 0.40482 0.40360 0.73177 D18 2.46231 0.00012 -0.01195 0.46784 0.46981 2.93212 D19 -1.74206 0.00003 -0.01102 0.43047 0.42049 -1.32157 D20 -2.80533 0.00006 -0.00845 0.31516 0.30322 -2.50211 D21 -0.67120 0.00016 -0.01038 0.37818 0.36943 -0.30177 D22 1.40762 0.00008 -0.00944 0.34081 0.32011 1.72773 D23 0.01581 -0.00005 0.00074 -0.03440 -0.04164 -0.02583 D24 -3.12207 -0.00005 0.00092 -0.03966 -0.04242 3.11870 D25 -3.11717 -0.00019 0.00197 -0.14327 -0.14647 3.01954 D26 0.02814 -0.00019 0.00214 -0.14854 -0.14726 -0.11912 D27 -1.79510 -0.00018 0.03223 -1.10281 -1.03032 -2.82542 D28 0.25130 -0.00037 0.03527 -1.18024 -1.07745 -0.82614 D29 2.36010 -0.00019 0.03139 -1.10213 -1.08534 1.27476 D30 1.33752 -0.00003 0.03103 -0.98985 -0.92755 0.40997 D31 -2.89926 -0.00022 0.03406 -1.06729 -0.97468 2.40925 D32 -0.79046 -0.00004 0.03018 -0.98917 -0.98257 -1.77303 D33 -0.01149 0.00003 -0.00042 -0.00556 -0.00449 -0.01598 D34 3.13591 0.00004 -0.00048 -0.00935 -0.00733 3.12858 D35 3.12640 0.00003 -0.00059 -0.00032 -0.00372 3.12268 D36 -0.00939 0.00004 -0.00066 -0.00412 -0.00656 -0.01595 D37 1.01182 -0.00021 -0.00247 -0.21206 -0.24225 0.76956 D38 -1.00921 -0.00003 -0.00245 -0.15002 -0.15502 -1.16423 D39 -3.11000 -0.00016 -0.00369 -0.15937 -0.18210 2.99108 D40 1.15216 0.00001 -0.00367 -0.09733 -0.09487 1.05729 D41 -1.09627 -0.00011 -0.00335 -0.19457 -0.20987 -1.30613 D42 -3.11729 0.00006 -0.00333 -0.13254 -0.12263 3.04326 D43 0.34741 0.00002 -0.05237 1.38132 1.22795 1.57536 D44 2.46929 -0.00006 -0.05149 1.36700 1.26452 -2.54937 D45 -1.81490 0.00001 -0.05147 1.38434 1.33907 -0.47583 D46 -0.89865 0.00017 0.03531 -0.70838 -0.55444 -1.45309 D47 1.05750 0.00013 0.03601 -0.71626 -0.63956 0.41794 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 2.069293 0.001800 NO RMS Displacement 0.446920 0.001200 NO Predicted change in Energy=-1.551833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829245 -1.039844 0.092591 2 6 0 -1.550305 -1.446272 0.478335 3 6 0 -0.476175 -0.531993 0.478420 4 6 0 -0.708526 0.767603 0.041128 5 6 0 -1.992885 1.194339 -0.334495 6 6 0 -3.057560 0.296134 -0.300789 7 1 0 1.146911 -1.964285 0.771836 8 1 0 -3.652880 -1.750760 0.101205 9 1 0 -1.380064 -2.476910 0.790579 10 6 0 0.861578 -0.939342 1.055973 11 6 0 0.450155 1.680754 -0.144261 12 1 0 -2.156005 2.224679 -0.654189 13 1 0 -4.057904 0.620932 -0.578344 14 1 0 0.248031 2.772879 -0.190212 15 8 0 1.172762 1.499899 1.035296 16 16 0 2.233380 0.232632 0.663404 17 8 0 2.454790 0.157254 -0.777363 18 1 0 1.012636 1.376622 -1.054104 19 1 0 0.796225 -0.929690 2.168875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396306 0.000000 3 C 2.437974 1.410554 0.000000 4 C 2.786927 2.408524 1.390741 0.000000 5 C 2.423525 2.798106 2.437511 1.404555 0.000000 6 C 1.411281 2.432043 2.820729 2.420155 1.393356 7 H 4.138331 2.762147 2.184481 3.382276 4.589029 8 H 1.088049 2.157721 3.423323 3.874918 3.408669 9 H 2.156959 1.090272 2.167294 3.396985 3.888368 10 C 3.815807 2.531369 1.512972 2.531561 3.825435 11 C 4.267577 3.764008 2.478319 1.486860 2.498245 12 H 3.415852 3.889134 3.421092 2.168347 1.091061 13 H 2.172081 3.417303 3.908295 3.409339 2.156980 14 H 4.907796 4.634890 3.448728 2.233753 2.744870 15 O 4.832706 4.050337 2.675386 2.250305 3.462804 16 S 5.251209 4.143579 2.821446 3.054215 4.447696 17 O 5.487339 4.493201 3.262300 3.324006 4.588408 18 H 4.681268 4.109230 2.864961 2.129046 3.095839 19 H 4.179368 2.937854 2.152859 3.110046 4.307841 6 7 8 9 10 6 C 0.000000 7 H 4.892606 0.000000 8 H 2.169281 4.851117 0.000000 9 H 3.419774 2.578514 2.483591 0.000000 10 C 4.327453 1.101207 4.685117 2.731210 0.000000 11 C 3.774352 3.822435 5.354478 4.637865 2.911139 12 H 2.158003 5.521795 4.314553 4.979395 4.694837 13 H 1.087758 5.966274 2.500151 4.317569 5.413571 14 H 4.132000 4.916731 5.980413 5.583272 3.963585 15 O 4.596716 3.474284 5.892889 4.731999 2.459098 16 S 5.378452 2.453286 6.236824 4.518270 1.846476 17 O 5.534655 2.934534 6.458795 4.909517 2.664951 18 H 4.278018 3.809691 5.734309 4.896691 3.136708 19 H 4.738517 1.773438 4.974329 3.004966 1.114861 11 12 13 14 15 11 C 0.000000 12 H 2.710710 0.000000 13 H 4.651262 2.488971 0.000000 14 H 1.111622 2.509021 4.829348 0.000000 15 O 1.395071 3.802677 5.544031 1.994360 0.000000 16 S 2.435010 4.997099 6.424404 3.335135 1.693866 17 O 2.596234 5.054587 6.532211 3.472179 2.594615 18 H 1.112068 3.304454 5.148572 1.811205 2.099150 19 H 3.504965 5.160949 5.789146 4.424345 2.707340 16 17 18 19 16 S 0.000000 17 O 1.459627 0.000000 18 H 2.397658 1.908731 0.000000 19 H 2.383873 3.551422 3.969069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990201 -0.800963 -0.134472 2 6 0 -1.754981 -1.443383 -0.028658 3 6 0 -0.564277 -0.695505 0.083445 4 6 0 -0.643390 0.692243 0.038092 5 6 0 -1.880164 1.351824 -0.051997 6 6 0 -3.056349 0.608755 -0.128664 7 1 0 0.854561 -2.329828 -0.212946 8 1 0 -3.903903 -1.386245 -0.214744 9 1 0 -1.709011 -2.532675 -0.024032 10 6 0 0.745146 -1.399091 0.365338 11 6 0 0.614696 1.481050 -0.037780 12 1 0 -1.919791 2.442090 -0.064692 13 1 0 -4.019443 1.111075 -0.186488 14 1 0 0.568855 2.558342 0.232486 15 8 0 1.401608 0.896304 0.954726 16 16 0 2.232973 -0.330283 0.134057 17 8 0 2.317572 -0.025692 -1.290927 18 1 0 1.047858 1.380144 -1.057037 19 1 0 0.776981 -1.692849 1.440330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3321117 0.7393823 0.6273511 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6080997673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997339 -0.069765 0.021110 -0.001511 Ang= -8.36 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) = -0.537391163032E-01 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002286465 0.007159233 -0.001545211 2 6 0.000434146 -0.000071119 0.001783313 3 6 0.007179062 -0.017309260 0.012604290 4 6 -0.020691667 0.007216646 -0.019103309 5 6 -0.003193485 -0.002695782 -0.000356418 6 6 0.001529663 -0.007497928 0.002777193 7 1 -0.001661057 -0.000175307 -0.001944546 8 1 0.000250346 0.000358919 -0.000266316 9 1 -0.000344732 0.001175435 -0.000318369 10 6 -0.002368750 -0.005305060 -0.001633076 11 6 -0.028914647 0.027242788 -0.008922689 12 1 0.000563010 -0.001387422 0.000472349 13 1 0.000236687 -0.000763332 0.000048379 14 1 -0.004065407 -0.002990469 -0.001518756 15 8 0.036835318 0.019753081 0.013678913 16 16 0.007195525 -0.031846203 0.028849487 17 8 0.008080859 0.000007361 -0.009369609 18 1 -0.000852641 0.008242696 -0.012672025 19 1 -0.002498695 -0.001114277 -0.002563599 ------------------------------------------------------------------- Cartesian Forces: Max 0.036835318 RMS 0.011442956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048387998 RMS 0.008960534 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 2.38D-02 DEPred=-1.55D-02 R=-1.53D+00 Trust test=-1.53D+00 RLast= 3.65D+00 DXMaxT set to 8.09D-01 ITU= -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54565. Iteration 1 RMS(Cart)= 0.11891288 RMS(Int)= 0.12077987 Iteration 2 RMS(Cart)= 0.08139267 RMS(Int)= 0.05616710 Iteration 3 RMS(Cart)= 0.06810126 RMS(Int)= 0.01261688 Iteration 4 RMS(Cart)= 0.00527687 RMS(Int)= 0.01169477 Iteration 5 RMS(Cart)= 0.00004791 RMS(Int)= 0.01169471 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.01169471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 -0.00310 -0.00183 0.00000 -0.00485 2.63379 R2 2.66693 -0.00748 -0.01206 0.00000 -0.01678 2.65015 R3 2.05611 -0.00043 0.00077 0.00000 0.00077 2.05688 R4 2.66556 -0.00364 -0.00493 0.00000 -0.00327 2.66229 R5 2.06031 -0.00126 -0.00171 0.00000 -0.00171 2.05860 R6 2.62812 0.02517 0.01631 0.00000 0.02131 2.64943 R7 2.85910 0.00044 -0.02663 0.00000 -0.03628 2.82282 R8 2.65422 -0.00023 0.00040 0.00000 0.00340 2.65762 R9 2.80976 0.02070 0.01626 0.00000 0.02576 2.83552 R10 2.63306 0.00003 0.00133 0.00000 -0.00033 2.63273 R11 2.06181 -0.00153 -0.00128 0.00000 -0.00128 2.06053 R12 2.05557 -0.00046 0.00055 0.00000 0.00055 2.05611 R13 2.08098 0.00023 0.00360 0.00000 0.00360 2.08458 R14 3.48933 0.00409 -0.01683 0.00000 -0.02401 3.46532 R15 2.10678 -0.00242 -0.00716 0.00000 -0.00716 2.09962 R16 2.10066 -0.00214 0.00073 0.00000 0.00073 2.10139 R17 2.63630 0.04839 0.03601 0.00000 0.04612 2.68242 R18 2.10150 0.00768 -0.00093 0.00000 -0.00093 2.10057 R19 3.20094 0.02886 -0.02024 0.00000 -0.02109 3.17985 R20 2.75830 0.01047 0.00066 0.00000 0.00066 2.75896 A1 2.09524 0.00374 -0.00073 0.00000 -0.00273 2.09251 A2 2.09553 -0.00168 -0.00054 0.00000 0.00046 2.09600 A3 2.09239 -0.00207 0.00128 0.00000 0.00229 2.09468 A4 2.10463 0.00091 -0.00071 0.00000 0.00385 2.10849 A5 2.09127 -0.00062 -0.00094 0.00000 -0.00321 2.08806 A6 2.08725 -0.00030 0.00166 0.00000 -0.00061 2.08664 A7 2.06968 -0.00282 0.00936 0.00000 0.00930 2.07898 A8 2.09303 -0.00972 -0.00207 0.00000 -0.02027 2.07276 A9 2.11688 0.01217 -0.00535 0.00000 0.01404 2.13091 A10 2.11855 -0.00469 -0.01867 0.00000 -0.02733 2.09123 A11 2.07477 -0.00231 0.04187 0.00000 0.08041 2.15518 A12 2.08594 0.00717 -0.02108 0.00000 -0.04976 2.03617 A13 2.09024 -0.00010 0.00863 0.00000 0.01583 2.10607 A14 2.09669 -0.00030 -0.00282 0.00000 -0.00642 2.09027 A15 2.09625 0.00040 -0.00581 0.00000 -0.00940 2.08685 A16 2.08675 0.00287 0.00276 0.00000 0.00213 2.08888 A17 2.09736 -0.00208 -0.00076 0.00000 -0.00044 2.09691 A18 2.09907 -0.00079 -0.00201 0.00000 -0.00169 2.09738 A19 1.96189 -0.00007 -0.00122 0.00000 -0.00542 1.95646 A20 1.98760 0.01089 -0.03824 0.00000 -0.02872 1.95888 A21 1.90382 -0.00974 0.01533 0.00000 0.01468 1.91850 A22 1.92133 -0.00364 -0.00435 0.00000 -0.00948 1.91185 A23 1.85544 0.00169 -0.00010 0.00000 0.00089 1.85633 A24 1.82377 0.00012 0.03276 0.00000 0.03259 1.85636 A25 2.05650 0.00444 -0.06577 0.00000 -0.08190 1.97461 A26 1.79118 -0.00297 0.13194 0.00000 0.19115 1.98233 A27 1.90520 -0.00622 0.02005 0.00000 0.00872 1.91393 A28 1.83019 0.01004 -0.01851 0.00000 -0.04286 1.78733 A29 1.90375 -0.00402 0.00227 0.00000 0.00730 1.91105 A30 1.97612 -0.00041 -0.07443 0.00000 -0.08672 1.88940 A31 1.80872 0.02417 0.17519 0.00000 0.23265 2.04137 A32 1.53378 0.00181 0.07893 0.00000 0.10359 1.63737 A33 1.86479 -0.00201 0.00873 0.00000 0.01645 1.88124 A34 1.92872 -0.00303 0.01695 0.00000 0.01465 1.94337 D1 -0.00107 -0.00105 0.00576 0.00000 0.00573 0.00466 D2 3.13151 -0.00219 0.01296 0.00000 0.01437 -3.13730 D3 -3.13542 0.00017 -0.00009 0.00000 -0.00072 -3.13614 D4 -0.00284 -0.00096 0.00711 0.00000 0.00793 0.00509 D5 0.02909 0.00115 -0.01654 0.00000 -0.01747 0.01162 D6 -3.11547 0.00091 -0.01809 0.00000 -0.01814 -3.13361 D7 -3.11973 -0.00008 -0.01069 0.00000 -0.01104 -3.13077 D8 0.01890 -0.00032 -0.01225 0.00000 -0.01171 0.00719 D9 -0.03959 -0.00065 0.01884 0.00000 0.02028 -0.01931 D10 3.01219 -0.00466 0.07220 0.00000 0.07586 3.08806 D11 3.11100 0.00049 0.01164 0.00000 0.01165 3.12265 D12 -0.12041 -0.00353 0.06501 0.00000 0.06724 -0.05317 D13 0.05325 0.00246 -0.03314 0.00000 -0.03555 0.01770 D14 -2.99273 0.00004 -0.09031 0.00000 -0.09241 -3.08514 D15 -2.99725 0.00771 -0.08725 0.00000 -0.09123 -3.08848 D16 0.23996 0.00529 -0.14442 0.00000 -0.14809 0.09187 D17 0.73177 -0.00113 -0.22023 0.00000 -0.22311 0.50867 D18 2.93212 0.00287 -0.25635 0.00000 -0.26311 2.66901 D19 -1.32157 0.00312 -0.22944 0.00000 -0.23041 -1.55198 D20 -2.50211 -0.00608 -0.16545 0.00000 -0.16611 -2.66822 D21 -0.30177 -0.00208 -0.20158 0.00000 -0.20611 -0.50788 D22 1.72773 -0.00183 -0.17467 0.00000 -0.17341 1.55432 D23 -0.02583 -0.00264 0.02272 0.00000 0.02418 -0.00165 D24 3.11870 -0.00128 0.02315 0.00000 0.02313 -3.14136 D25 3.01954 -0.00071 0.07992 0.00000 0.08423 3.10377 D26 -0.11912 0.00064 0.08035 0.00000 0.08319 -0.03593 D27 -2.82542 0.00215 0.56220 0.00000 0.55255 -2.27287 D28 -0.82614 0.01466 0.58791 0.00000 0.58124 -0.24490 D29 1.27476 0.00971 0.59222 0.00000 0.59665 1.87141 D30 0.40997 0.00043 0.50612 0.00000 0.49638 0.90634 D31 2.40925 0.01293 0.53184 0.00000 0.52507 2.93431 D32 -1.77303 0.00799 0.53614 0.00000 0.54048 -1.23255 D33 -0.01598 0.00090 0.00245 0.00000 0.00283 -0.01315 D34 3.12858 0.00114 0.00400 0.00000 0.00350 3.13208 D35 3.12268 -0.00046 0.00203 0.00000 0.00388 3.12656 D36 -0.01595 -0.00022 0.00358 0.00000 0.00456 -0.01140 D37 0.76956 -0.01075 0.13219 0.00000 0.13978 0.90935 D38 -1.16423 -0.00798 0.08459 0.00000 0.08632 -1.07791 D39 2.99108 -0.00521 0.09937 0.00000 0.10330 3.09438 D40 1.05729 -0.00245 0.05177 0.00000 0.04983 1.10713 D41 -1.30613 -0.00482 0.11451 0.00000 0.11684 -1.18929 D42 3.04326 -0.00206 0.06692 0.00000 0.06337 3.10663 D43 1.57536 -0.02057 -0.67003 0.00000 -0.66021 0.91515 D44 -2.54937 -0.01247 -0.68999 0.00000 -0.68338 3.05043 D45 -0.47583 -0.01119 -0.73067 0.00000 -0.73901 -1.21484 D46 -1.45309 0.01682 0.30253 0.00000 0.27876 -1.17432 D47 0.41794 0.01512 0.34898 0.00000 0.34120 0.75914 Item Value Threshold Converged? Maximum Force 0.048388 0.000450 NO RMS Force 0.008961 0.000300 NO Maximum Displacement 1.191482 0.001800 NO RMS Displacement 0.256803 0.001200 NO Predicted change in Energy=-2.531435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786814 -1.065162 0.047931 2 6 0 -1.531437 -1.435373 0.526975 3 6 0 -0.468684 -0.510969 0.555569 4 6 0 -0.681101 0.787898 0.072380 5 6 0 -1.949465 1.155339 -0.411424 6 6 0 -2.999990 0.240296 -0.417963 7 1 0 1.010641 -2.019343 1.029222 8 1 0 -3.601067 -1.787369 0.035849 9 1 0 -1.369365 -2.451684 0.884135 10 6 0 0.837771 -0.935733 1.142178 11 6 0 0.397625 1.827743 -0.008554 12 1 0 -2.113611 2.165674 -0.787210 13 1 0 -3.980351 0.535866 -0.785900 14 1 0 0.100967 2.800931 0.440293 15 8 0 1.563860 1.494648 0.728915 16 16 0 2.251913 -0.011400 0.429075 17 8 0 2.297301 -0.299652 -1.001445 18 1 0 0.689185 1.982308 -1.070016 19 1 0 0.847542 -0.729387 2.233875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393740 0.000000 3 C 2.436915 1.408824 0.000000 4 C 2.805077 2.423358 1.402016 0.000000 5 C 2.417186 2.786957 2.429891 1.406352 0.000000 6 C 1.402399 2.420211 2.814192 2.432602 1.393180 7 H 4.036590 2.656207 2.165165 3.414402 4.573434 8 H 1.088455 2.156032 3.422152 3.893525 3.404023 9 H 2.151939 1.089366 2.164615 3.409919 3.876288 10 C 3.788369 2.498251 1.493773 2.534234 3.815094 11 C 4.302644 3.828316 2.557010 1.500493 2.474523 12 H 3.404257 3.877312 3.416615 2.165467 1.090384 13 H 2.164046 3.406847 3.902206 3.418364 2.156032 14 H 4.841478 4.540763 3.362510 2.190728 2.763633 15 O 5.093597 4.266927 2.860731 2.443437 3.709307 16 S 5.161826 4.043639 2.768974 3.060830 4.440641 17 O 5.247420 4.276115 3.181135 3.347647 4.527708 18 H 4.755991 4.377452 3.193684 2.146944 2.842551 19 H 4.254367 3.011887 2.144030 3.051387 4.286379 6 7 8 9 10 6 C 0.000000 7 H 4.825502 0.000000 8 H 2.163021 4.723182 0.000000 9 H 3.406047 2.423303 2.478184 0.000000 10 C 4.306448 1.103111 4.653227 2.690008 0.000000 11 C 3.772452 4.031481 5.390783 4.715151 3.025675 12 H 2.151533 5.529443 4.303080 4.966618 4.695946 13 H 1.088047 5.893535 2.493301 4.304849 5.394199 14 H 4.112103 4.940586 5.909410 5.472553 3.872748 15 O 4.870057 3.569926 6.158607 4.919496 2.569969 16 S 5.325721 2.435727 6.129116 4.390412 1.833768 17 O 5.356611 2.955747 6.170901 4.650924 2.670196 18 H 4.131560 4.530270 5.817186 5.264658 3.664811 19 H 4.772424 1.772506 5.073535 3.114928 1.111070 11 12 13 14 15 11 C 0.000000 12 H 2.650813 0.000000 13 H 4.630322 2.478103 0.000000 14 H 1.112009 2.610492 4.826098 0.000000 15 O 1.419478 4.033944 5.826851 1.982356 0.000000 16 S 2.648084 5.027603 6.373129 3.540607 1.682706 17 O 3.020001 5.057655 6.336675 4.064001 2.598383 18 H 1.111575 2.822989 4.896680 1.815813 2.058889 19 H 3.430718 5.126086 5.833391 4.029573 2.779271 16 17 18 19 16 S 0.000000 17 O 1.459979 0.000000 18 H 2.943512 2.792504 0.000000 19 H 2.396886 3.571242 4.277156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938655 -0.860971 -0.143132 2 6 0 -1.700999 -1.444796 0.121189 3 6 0 -0.545465 -0.652013 0.266174 4 6 0 -0.648967 0.738294 0.117908 5 6 0 -1.900124 1.321731 -0.150486 6 6 0 -3.041036 0.531639 -0.273053 7 1 0 0.791518 -2.354897 0.241640 8 1 0 -3.824833 -1.484222 -0.247927 9 1 0 -1.625523 -2.527285 0.217319 10 6 0 0.744230 -1.318846 0.617426 11 6 0 0.527454 1.667485 0.182054 12 1 0 -1.979553 2.403081 -0.265850 13 1 0 -4.006448 0.992339 -0.472006 14 1 0 0.368120 2.527384 0.868895 15 8 0 1.698085 1.065624 0.713377 16 16 0 2.198356 -0.379838 0.012045 17 8 0 2.116032 -0.320350 -1.444397 18 1 0 0.761803 2.045029 -0.836837 19 1 0 0.849639 -1.381361 1.721716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1396090 0.7469505 0.6277490 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0599409572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 -0.030384 0.009669 -0.002247 Ang= -3.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999250 0.036760 -0.012107 -0.000805 Ang= 4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771600022297E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534146 0.001608008 -0.000365870 2 6 0.000263181 -0.000448527 0.000499405 3 6 0.001792032 -0.003230143 0.002708782 4 6 -0.004542509 0.001850824 -0.000791380 5 6 -0.000885125 -0.000446032 -0.000212693 6 6 0.000274176 -0.001689124 0.000486571 7 1 -0.000441608 -0.000615015 -0.000660907 8 1 0.000005204 0.000017315 -0.000101396 9 1 -0.000127986 0.000334242 0.000001985 10 6 0.000855800 0.000683799 -0.001261112 11 6 -0.001548472 0.002771581 -0.001943590 12 1 0.000102847 -0.000370811 0.000206417 13 1 0.000006764 -0.000202799 -0.000055945 14 1 -0.000781710 -0.001106850 -0.000177246 15 8 0.006850248 0.005672844 0.000660301 16 16 -0.002179532 -0.006610456 0.005701718 17 8 0.000531301 0.000836427 -0.003050580 18 1 0.000387305 0.001518662 -0.000967386 19 1 -0.001096063 -0.000573945 -0.000677073 ------------------------------------------------------------------- Cartesian Forces: Max 0.006850248 RMS 0.002091987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006463053 RMS 0.001346184 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 9 ITU= 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50331. Iteration 1 RMS(Cart)= 0.08401247 RMS(Int)= 0.01812706 Iteration 2 RMS(Cart)= 0.02163405 RMS(Int)= 0.00213804 Iteration 3 RMS(Cart)= 0.00047365 RMS(Int)= 0.00209537 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00209537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 -0.00069 0.00075 0.00000 0.00021 2.63400 R2 2.65015 -0.00161 -0.00267 0.00000 -0.00350 2.64665 R3 2.05688 -0.00001 0.00032 0.00000 0.00032 2.05720 R4 2.66229 -0.00071 -0.00290 0.00000 -0.00262 2.65967 R5 2.05860 -0.00033 -0.00072 0.00000 -0.00072 2.05789 R6 2.64943 0.00407 0.00432 0.00000 0.00533 2.65476 R7 2.82282 -0.00211 -0.00631 0.00000 -0.00798 2.81484 R8 2.65762 0.00039 -0.00134 0.00000 -0.00081 2.65681 R9 2.83552 0.00526 0.00204 0.00000 0.00386 2.83938 R10 2.63273 0.00022 0.00139 0.00000 0.00110 2.63383 R11 2.06053 -0.00043 -0.00054 0.00000 -0.00054 2.05999 R12 2.05611 -0.00004 0.00023 0.00000 0.00023 2.05634 R13 2.08458 0.00060 0.00151 0.00000 0.00151 2.08609 R14 3.46532 -0.00120 -0.00343 0.00000 -0.00490 3.46042 R15 2.09962 -0.00078 -0.00300 0.00000 -0.00300 2.09662 R16 2.10139 -0.00083 0.00031 0.00000 0.00031 2.10170 R17 2.68242 0.00646 0.01000 0.00000 0.01169 2.69412 R18 2.10057 0.00124 -0.00039 0.00000 -0.00039 2.10018 R19 3.17985 0.00475 -0.00806 0.00000 -0.00819 3.17167 R20 2.75896 0.00284 0.00028 0.00000 0.00028 2.75924 A1 2.09251 0.00067 0.00070 0.00000 0.00035 2.09285 A2 2.09600 -0.00029 -0.00073 0.00000 -0.00056 2.09544 A3 2.09468 -0.00039 0.00003 0.00000 0.00021 2.09489 A4 2.10849 -0.00003 -0.00260 0.00000 -0.00180 2.10668 A5 2.08806 -0.00003 0.00075 0.00000 0.00036 2.08842 A6 2.08664 0.00006 0.00184 0.00000 0.00145 2.08808 A7 2.07898 0.00007 0.00395 0.00000 0.00396 2.08294 A8 2.07276 -0.00190 0.00830 0.00000 0.00504 2.07780 A9 2.13091 0.00184 -0.01200 0.00000 -0.00855 2.12237 A10 2.09123 -0.00134 -0.00346 0.00000 -0.00504 2.08619 A11 2.15518 -0.00075 -0.00185 0.00000 0.00519 2.16037 A12 2.03617 0.00207 0.00560 0.00000 0.00038 2.03655 A13 2.10607 0.00005 -0.00001 0.00000 0.00128 2.10735 A14 2.09027 -0.00008 0.00063 0.00000 -0.00002 2.09025 A15 2.08685 0.00003 -0.00062 0.00000 -0.00127 2.08558 A16 2.08888 0.00057 0.00147 0.00000 0.00138 2.09026 A17 2.09691 -0.00047 -0.00048 0.00000 -0.00043 2.09649 A18 2.09738 -0.00011 -0.00100 0.00000 -0.00095 2.09643 A19 1.95646 -0.00078 0.00160 0.00000 0.00102 1.95748 A20 1.95888 0.00046 -0.02082 0.00000 -0.01939 1.93950 A21 1.91850 -0.00071 0.00675 0.00000 0.00659 1.92509 A22 1.91185 0.00045 0.00076 0.00000 -0.00024 1.91161 A23 1.85633 0.00020 -0.00054 0.00000 -0.00036 1.85597 A24 1.85636 0.00043 0.01381 0.00000 0.01403 1.87039 A25 1.97461 -0.00035 -0.01945 0.00000 -0.02234 1.95227 A26 1.98233 -0.00098 0.02550 0.00000 0.03648 2.01880 A27 1.91393 0.00056 0.01411 0.00000 0.01192 1.92584 A28 1.78733 0.00052 0.00450 0.00000 0.00083 1.78816 A29 1.91105 -0.00034 -0.00157 0.00000 -0.00090 1.91015 A30 1.88940 0.00061 -0.02501 0.00000 -0.02823 1.86118 A31 2.04137 -0.00162 0.04450 0.00000 0.05479 2.09615 A32 1.63737 0.00225 0.02067 0.00000 0.02550 1.66287 A33 1.88124 0.00052 -0.00023 0.00000 0.00047 1.88171 A34 1.94337 -0.00156 0.00827 0.00000 0.00746 1.95083 D1 0.00466 0.00002 0.00243 0.00000 0.00235 0.00701 D2 -3.13730 0.00010 0.00472 0.00000 0.00479 -3.13251 D3 -3.13614 -0.00009 0.00028 0.00000 0.00018 -3.13595 D4 0.00509 0.00000 0.00257 0.00000 0.00262 0.00771 D5 0.01162 -0.00003 -0.00646 0.00000 -0.00656 0.00506 D6 -3.13361 -0.00011 -0.00755 0.00000 -0.00752 -3.14112 D7 -3.13077 0.00007 -0.00431 0.00000 -0.00440 -3.13517 D8 0.00719 -0.00001 -0.00540 0.00000 -0.00535 0.00183 D9 -0.01931 0.00003 0.00717 0.00000 0.00742 -0.01189 D10 3.08806 0.00046 0.02842 0.00000 0.02858 3.11664 D11 3.12265 -0.00005 0.00488 0.00000 0.00498 3.12763 D12 -0.05317 0.00038 0.02612 0.00000 0.02614 -0.02702 D13 0.01770 -0.00006 -0.01267 0.00000 -0.01294 0.00476 D14 -3.08514 0.00041 -0.03679 0.00000 -0.03753 -3.12267 D15 -3.08848 -0.00043 -0.03456 0.00000 -0.03495 -3.12343 D16 0.09187 0.00004 -0.05867 0.00000 -0.05954 0.03233 D17 0.50867 0.00002 -0.09084 0.00000 -0.09131 0.41736 D18 2.66901 0.00036 -0.10403 0.00000 -0.10538 2.56362 D19 -1.55198 0.00072 -0.09567 0.00000 -0.09584 -1.64781 D20 -2.66822 0.00042 -0.06901 0.00000 -0.06938 -2.73760 D21 -0.50788 0.00077 -0.08220 0.00000 -0.08346 -0.59134 D22 1.55432 0.00113 -0.07384 0.00000 -0.07391 1.48041 D23 -0.00165 0.00004 0.00879 0.00000 0.00890 0.00725 D24 -3.14136 0.00015 0.00971 0.00000 0.00967 -3.13169 D25 3.10377 -0.00046 0.03133 0.00000 0.03189 3.13566 D26 -0.03593 -0.00035 0.03225 0.00000 0.03266 -0.00327 D27 -2.27287 -0.00057 0.24047 0.00000 0.23936 -2.03351 D28 -0.24490 -0.00082 0.24974 0.00000 0.24960 0.00469 D29 1.87141 -0.00030 0.24596 0.00000 0.24740 2.11882 D30 0.90634 -0.00004 0.21701 0.00000 0.21553 1.12187 D31 2.93431 -0.00029 0.22629 0.00000 0.22577 -3.12310 D32 -1.23255 0.00023 0.22251 0.00000 0.22357 -1.00898 D33 -0.01315 0.00002 0.00084 0.00000 0.00094 -0.01221 D34 3.13208 0.00010 0.00193 0.00000 0.00189 3.13397 D35 3.12656 -0.00010 -0.00008 0.00000 0.00017 3.12673 D36 -0.01140 -0.00002 0.00101 0.00000 0.00113 -0.01027 D37 0.90935 -0.00026 0.05158 0.00000 0.05286 0.96221 D38 -1.07791 0.00045 0.03458 0.00000 0.03482 -1.04309 D39 3.09438 -0.00061 0.03966 0.00000 0.04025 3.13464 D40 1.10713 0.00010 0.02267 0.00000 0.02221 1.12934 D41 -1.18929 0.00006 0.04682 0.00000 0.04714 -1.14215 D42 3.10663 0.00077 0.02983 0.00000 0.02910 3.13573 D43 0.91515 -0.00150 -0.28575 0.00000 -0.28420 0.63095 D44 3.05043 -0.00211 -0.29249 0.00000 -0.29110 2.75934 D45 -1.21484 -0.00201 -0.30202 0.00000 -0.30280 -1.51763 D46 -1.17432 0.00116 0.13875 0.00000 0.13543 -1.03889 D47 0.75914 0.00238 0.15017 0.00000 0.14932 0.90846 Item Value Threshold Converged? Maximum Force 0.006463 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.470185 0.001800 NO RMS Displacement 0.101912 0.001200 NO Predicted change in Energy=-6.180798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769208 -1.073831 0.027574 2 6 0 -1.524797 -1.430345 0.544450 3 6 0 -0.469319 -0.500090 0.582920 4 6 0 -0.674902 0.795531 0.080258 5 6 0 -1.931091 1.143063 -0.446841 6 6 0 -2.975052 0.219873 -0.467889 7 1 0 0.980748 -2.004519 1.141125 8 1 0 -3.579841 -1.800182 0.007730 9 1 0 -1.366801 -2.439945 0.920798 10 6 0 0.835498 -0.910658 1.172535 11 6 0 0.386888 1.858220 0.050289 12 1 0 -2.092038 2.144457 -0.846372 13 1 0 -3.945315 0.501961 -0.871777 14 1 0 0.119762 2.728556 0.689104 15 8 0 1.658644 1.475315 0.568497 16 16 0 2.232132 -0.083172 0.325257 17 8 0 2.187843 -0.462829 -1.083952 18 1 0 0.558807 2.203312 -0.992061 19 1 0 0.882961 -0.620083 2.242237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393852 0.000000 3 C 2.434558 1.407439 0.000000 4 C 2.807740 2.427409 1.404837 0.000000 5 C 2.417050 2.787501 2.428402 1.405924 0.000000 6 C 1.400545 2.418944 2.810914 2.433626 1.393763 7 H 4.020988 2.638835 2.162775 3.421534 4.572496 8 H 1.088626 2.155935 3.420004 3.896364 3.404072 9 H 2.151944 1.088987 2.163948 3.413727 3.876442 10 C 3.785692 2.497109 1.489550 2.526946 3.807120 11 C 4.307944 3.835804 2.564842 1.502533 2.476210 12 H 3.402898 3.877545 3.416097 2.164837 1.090100 13 H 2.162216 3.405644 3.899076 3.418794 2.156080 14 H 4.820987 4.474590 3.283664 2.176872 2.830222 15 O 5.137764 4.310189 2.903560 2.479097 3.745331 16 S 5.107193 3.997179 2.745551 3.046801 4.408199 17 O 5.116754 4.167911 3.136935 3.336790 4.466590 18 H 4.780690 4.461584 3.293325 2.157256 2.760613 19 H 4.295225 3.055536 2.143920 3.017458 4.273022 6 7 8 9 10 6 C 0.000000 7 H 4.815101 0.000000 8 H 2.161621 4.703755 0.000000 9 H 3.404343 2.397733 2.478011 0.000000 10 C 4.299928 1.103910 4.652230 2.692993 0.000000 11 C 3.775623 4.057505 5.396356 4.723074 3.021154 12 H 2.151043 5.532283 4.301537 4.966447 4.688302 13 H 1.088168 5.882203 2.491378 4.303123 5.388030 14 H 4.148493 4.831938 5.887342 5.383024 3.740302 15 O 4.911351 3.591196 6.203633 4.960513 2.595245 16 S 5.275953 2.433758 6.068606 4.342968 1.831175 17 O 5.244149 2.963926 6.020504 4.534700 2.668543 18 H 4.086189 4.736492 5.844309 5.378366 3.802479 19 H 4.789005 1.771630 5.128573 3.181120 1.109481 11 12 13 14 15 11 C 0.000000 12 H 2.651605 0.000000 13 H 4.632238 2.476504 0.000000 14 H 1.112172 2.755162 4.890698 0.000000 15 O 1.425664 4.064139 5.867381 1.988295 0.000000 16 S 2.692496 5.003348 6.319503 3.535578 1.678373 17 O 3.149160 5.017147 6.212203 4.195906 2.601353 18 H 1.111368 2.655497 4.816240 1.815202 2.043273 19 H 3.345550 5.102235 5.853914 3.769360 2.791735 16 17 18 19 16 S 0.000000 17 O 1.460126 0.000000 18 H 3.124637 3.125782 0.000000 19 H 2.404860 3.576448 4.305499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909428 -0.874629 -0.145558 2 6 0 -1.677870 -1.439061 0.182317 3 6 0 -0.535982 -0.631295 0.338811 4 6 0 -0.642741 0.756293 0.147058 5 6 0 -1.887475 1.315258 -0.191789 6 6 0 -3.016214 0.509511 -0.330702 7 1 0 0.789964 -2.336843 0.441614 8 1 0 -3.787025 -1.508731 -0.258891 9 1 0 -1.597762 -2.516717 0.316980 10 6 0 0.754541 -1.269457 0.720989 11 6 0 0.514390 1.707447 0.265210 12 1 0 -1.972670 2.390363 -0.350558 13 1 0 -3.976105 0.953790 -0.586310 14 1 0 0.371425 2.432160 1.096642 15 8 0 1.770610 1.114828 0.586506 16 16 0 2.173662 -0.391877 -0.033433 17 8 0 2.010337 -0.442271 -1.483521 18 1 0 0.658183 2.261188 -0.687593 19 1 0 0.892505 -1.230031 1.821152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0801921 0.7570093 0.6353284 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9106291093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.015025 0.004862 -0.001407 Ang= -1.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015165 -0.004862 0.000836 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777417136544E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187883 0.000483758 -0.000025353 2 6 0.000043742 -0.000338195 0.000197885 3 6 0.000719688 -0.000791582 0.000819918 4 6 -0.001544509 0.000293120 0.000688897 5 6 -0.000439578 -0.000000344 -0.000160058 6 6 0.000111173 -0.000500221 0.000093472 7 1 -0.000197005 -0.000425535 -0.000280254 8 1 -0.000012697 -0.000039128 -0.000100571 9 1 -0.000056618 0.000136296 0.000043503 10 6 0.000742471 0.000659787 -0.000721670 11 6 0.000043479 0.000756957 -0.001406296 12 1 0.000043143 -0.000119402 0.000175205 13 1 -0.000022595 -0.000083725 -0.000060395 14 1 -0.000175203 -0.000584398 -0.000117630 15 8 0.002144710 0.002682023 0.000569884 16 16 -0.001228672 -0.002604068 0.002402748 17 8 0.000164280 0.000146351 -0.001441021 18 1 0.000005443 0.000654379 -0.000413124 19 1 -0.000529134 -0.000326074 -0.000265142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682023 RMS 0.000836435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002149433 RMS 0.000529646 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 12 ITU= 0 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00741 0.01230 0.01487 0.01728 Eigenvalues --- 0.02040 0.02088 0.02114 0.02119 0.02207 Eigenvalues --- 0.02656 0.04315 0.05504 0.06657 0.06797 Eigenvalues --- 0.07182 0.10347 0.11325 0.11930 0.12928 Eigenvalues --- 0.14740 0.15985 0.16000 0.16008 0.16012 Eigenvalues --- 0.20620 0.21184 0.22000 0.22416 0.24094 Eigenvalues --- 0.24789 0.25399 0.31662 0.32956 0.33100 Eigenvalues --- 0.33552 0.33691 0.34569 0.34854 0.34964 Eigenvalues --- 0.34985 0.35112 0.37848 0.38663 0.41810 Eigenvalues --- 0.42744 0.44737 0.45910 0.46124 0.54217 Eigenvalues --- 1.00475 RFO step: Lambda=-2.64298297D-04 EMin= 3.34623595D-04 Quartic linear search produced a step of -0.01037. Iteration 1 RMS(Cart)= 0.04614380 RMS(Int)= 0.00114651 Iteration 2 RMS(Cart)= 0.00143849 RMS(Int)= 0.00026801 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00026800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 -0.00022 0.00001 -0.00177 -0.00169 2.63231 R2 2.64665 -0.00043 -0.00002 -0.00142 -0.00131 2.64533 R3 2.05720 0.00004 0.00000 -0.00013 -0.00012 2.05708 R4 2.65967 -0.00009 -0.00003 0.00132 0.00123 2.66091 R5 2.05789 -0.00012 -0.00001 0.00023 0.00022 2.05811 R6 2.65476 0.00107 0.00003 0.00077 0.00053 2.65529 R7 2.81484 -0.00099 -0.00005 -0.00510 -0.00510 2.80974 R8 2.65681 0.00031 -0.00002 0.00084 0.00075 2.65757 R9 2.83938 0.00200 0.00000 0.00634 0.00614 2.84552 R10 2.63383 0.00012 0.00002 -0.00089 -0.00081 2.63302 R11 2.05999 -0.00018 -0.00001 -0.00003 -0.00004 2.05995 R12 2.05634 0.00002 0.00000 -0.00024 -0.00023 2.05611 R13 2.08609 0.00040 0.00002 -0.00037 -0.00036 2.08573 R14 3.46042 -0.00085 -0.00002 -0.00218 -0.00204 3.45837 R15 2.09662 -0.00036 -0.00003 0.00078 0.00075 2.09737 R16 2.10170 -0.00048 0.00000 -0.00211 -0.00211 2.09959 R17 2.69412 0.00202 0.00008 0.00281 0.00285 2.69696 R18 2.10018 0.00059 0.00000 0.00099 0.00099 2.10117 R19 3.17167 0.00215 -0.00008 0.01582 0.01587 3.18754 R20 2.75924 0.00135 0.00000 -0.00065 -0.00065 2.75859 A1 2.09285 0.00019 0.00001 -0.00027 -0.00023 2.09262 A2 2.09544 -0.00007 -0.00001 0.00022 0.00019 2.09563 A3 2.09489 -0.00012 0.00000 0.00005 0.00004 2.09493 A4 2.10668 -0.00006 -0.00003 0.00200 0.00181 2.10849 A5 2.08842 0.00002 0.00001 -0.00098 -0.00089 2.08753 A6 2.08808 0.00004 0.00002 -0.00102 -0.00092 2.08716 A7 2.08294 0.00014 0.00004 -0.00180 -0.00166 2.08128 A8 2.07780 -0.00072 0.00012 -0.00949 -0.00873 2.06907 A9 2.12237 0.00059 -0.00016 0.01120 0.01027 2.13264 A10 2.08619 -0.00048 -0.00002 -0.00103 -0.00089 2.08530 A11 2.16037 -0.00002 -0.00009 0.00393 0.00273 2.16310 A12 2.03655 0.00050 0.00011 -0.00318 -0.00235 2.03420 A13 2.10735 0.00002 -0.00001 0.00166 0.00147 2.10882 A14 2.09025 -0.00006 0.00001 -0.00146 -0.00135 2.08890 A15 2.08558 0.00004 0.00000 -0.00021 -0.00012 2.08546 A16 2.09026 0.00018 0.00002 -0.00059 -0.00055 2.08970 A17 2.09649 -0.00017 -0.00001 0.00004 0.00002 2.09651 A18 2.09643 -0.00002 -0.00001 0.00055 0.00053 2.09696 A19 1.95748 -0.00036 0.00002 -0.00443 -0.00425 1.95323 A20 1.93950 0.00010 -0.00023 0.01654 0.01571 1.95520 A21 1.92509 -0.00026 0.00007 -0.00432 -0.00407 1.92102 A22 1.91161 0.00026 0.00002 -0.00360 -0.00327 1.90834 A23 1.85597 0.00006 -0.00001 0.00190 0.00180 1.85777 A24 1.87039 0.00022 0.00014 -0.00695 -0.00676 1.86362 A25 1.95227 -0.00032 -0.00017 -0.00012 0.00007 1.95233 A26 2.01880 -0.00026 0.00015 -0.00229 -0.00335 2.01545 A27 1.92584 0.00030 0.00017 -0.00117 -0.00083 1.92502 A28 1.78816 -0.00011 0.00008 -0.00577 -0.00536 1.78280 A29 1.91015 -0.00008 -0.00002 0.00027 0.00018 1.91033 A30 1.86118 0.00048 -0.00022 0.00933 0.00954 1.87072 A31 2.09615 -0.00126 0.00035 -0.01073 -0.01112 2.08503 A32 1.66287 0.00110 0.00016 0.01589 0.01534 1.67822 A33 1.88171 0.00027 -0.00001 0.00514 0.00516 1.88687 A34 1.95083 -0.00060 0.00009 -0.01500 -0.01478 1.93605 D1 0.00701 0.00000 0.00003 -0.00210 -0.00205 0.00496 D2 -3.13251 0.00005 0.00005 -0.00114 -0.00107 -3.13359 D3 -3.13595 -0.00008 0.00000 -0.00208 -0.00206 -3.13802 D4 0.00771 -0.00003 0.00003 -0.00112 -0.00108 0.00663 D5 0.00506 -0.00003 -0.00007 0.00454 0.00448 0.00954 D6 -3.14112 -0.00007 -0.00008 0.00453 0.00444 -3.13668 D7 -3.13517 0.00005 -0.00004 0.00451 0.00449 -3.13068 D8 0.00183 0.00001 -0.00006 0.00451 0.00446 0.00629 D9 -0.01189 0.00003 0.00007 -0.00472 -0.00469 -0.01658 D10 3.11664 0.00026 0.00029 -0.01276 -0.01241 3.10423 D11 3.12763 -0.00002 0.00005 -0.00568 -0.00567 3.12196 D12 -0.02702 0.00021 0.00027 -0.01372 -0.01339 -0.04041 D13 0.00476 -0.00003 -0.00013 0.00904 0.00893 0.01369 D14 -3.12267 0.00030 -0.00037 0.03343 0.03318 -3.08949 D15 -3.12343 -0.00025 -0.00035 0.01745 0.01709 -3.10634 D16 0.03233 0.00007 -0.00059 0.04185 0.04135 0.07367 D17 0.41736 0.00003 -0.00092 0.04397 0.04317 0.46052 D18 2.56362 0.00018 -0.00105 0.04825 0.04740 2.61103 D19 -1.64781 0.00035 -0.00098 0.04729 0.04628 -1.60153 D20 -2.73760 0.00026 -0.00070 0.03563 0.03511 -2.70249 D21 -0.59134 0.00041 -0.00083 0.03991 0.03935 -0.55199 D22 1.48041 0.00058 -0.00075 0.03895 0.03823 1.51864 D23 0.00725 0.00000 0.00009 -0.00671 -0.00662 0.00063 D24 -3.13169 0.00005 0.00010 -0.00578 -0.00568 -3.13737 D25 3.13566 -0.00031 0.00031 -0.02934 -0.02907 3.10659 D26 -0.00327 -0.00026 0.00033 -0.02842 -0.02813 -0.03140 D27 -2.03351 -0.00028 0.00247 -0.09688 -0.09437 -2.12788 D28 0.00469 -0.00085 0.00256 -0.10610 -0.10361 -0.09892 D29 2.11882 -0.00016 0.00250 -0.09631 -0.09406 2.02476 D30 1.12187 0.00004 0.00224 -0.07314 -0.07078 1.05110 D31 -3.12310 -0.00052 0.00232 -0.08236 -0.08002 3.08006 D32 -1.00898 0.00016 0.00227 -0.07257 -0.07046 -1.07945 D33 -0.01221 0.00003 0.00001 -0.00013 -0.00014 -0.01235 D34 3.13397 0.00007 0.00002 -0.00012 -0.00010 3.13387 D35 3.12673 -0.00003 0.00000 -0.00105 -0.00108 3.12565 D36 -0.01027 0.00001 0.00001 -0.00105 -0.00104 -0.01132 D37 0.96221 0.00003 0.00051 -0.05501 -0.05456 0.90765 D38 -1.04309 0.00017 0.00035 -0.04641 -0.04608 -1.08917 D39 3.13464 -0.00018 0.00040 -0.05174 -0.05138 3.08326 D40 1.12934 -0.00003 0.00024 -0.04314 -0.04289 1.08645 D41 -1.14215 0.00014 0.00048 -0.05505 -0.05449 -1.19664 D42 3.13573 0.00029 0.00031 -0.04645 -0.04600 3.08973 D43 0.63095 -0.00007 -0.00294 0.07458 0.07134 0.70229 D44 2.75934 -0.00070 -0.00301 0.06909 0.06583 2.82516 D45 -1.51763 -0.00065 -0.00308 0.07046 0.06733 -1.45031 D46 -1.03889 0.00019 0.00145 -0.00033 0.00158 -1.03731 D47 0.90846 0.00085 0.00155 0.00890 0.01045 0.91891 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.195933 0.001800 NO RMS Displacement 0.046040 0.001200 NO Predicted change in Energy=-1.438933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775910 -1.071058 0.035503 2 6 0 -1.526406 -1.431436 0.534701 3 6 0 -0.469688 -0.501607 0.573302 4 6 0 -0.680368 0.797879 0.082075 5 6 0 -1.944745 1.150363 -0.422752 6 6 0 -2.988897 0.227972 -0.440663 7 1 0 0.979789 -2.016084 1.082337 8 1 0 -3.585364 -1.798589 0.014360 9 1 0 -1.363810 -2.445558 0.897010 10 6 0 0.828756 -0.925558 1.160696 11 6 0 0.390523 1.854162 0.012494 12 1 0 -2.110788 2.156363 -0.808331 13 1 0 -3.964736 0.514700 -0.827141 14 1 0 0.111679 2.764354 0.585421 15 8 0 1.641310 1.500018 0.601505 16 16 0 2.245600 -0.060561 0.390259 17 8 0 2.281187 -0.418864 -1.024420 18 1 0 0.592063 2.129925 -1.045634 19 1 0 0.854724 -0.681789 2.243163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392958 0.000000 3 C 2.435603 1.408093 0.000000 4 C 2.808272 2.427034 1.405117 0.000000 5 C 2.415687 2.785213 2.428358 1.406323 0.000000 6 C 1.399849 2.417406 2.811908 2.434616 1.393334 7 H 4.011759 2.631109 2.157253 3.416875 4.565587 8 H 1.088561 2.155195 3.420821 3.896823 3.402795 9 H 2.150690 1.089104 2.164067 3.413369 3.874262 10 C 3.779000 2.488889 1.486849 2.532017 3.809076 11 C 4.310887 3.839594 2.569848 1.505784 2.477550 12 H 3.401572 3.875247 3.415688 2.164348 1.090081 13 H 2.161502 3.404044 3.899934 3.419640 2.155913 14 H 4.832284 4.504503 3.317324 2.178927 2.801831 15 O 5.142239 4.316516 2.909229 2.480523 3.745818 16 S 5.134444 4.015992 2.756958 3.064830 4.436927 17 O 5.207978 4.237208 3.182276 3.387566 4.547855 18 H 4.770576 4.434937 3.266991 2.159897 2.789789 19 H 4.266942 3.024995 2.138917 3.035824 4.277957 6 7 8 9 10 6 C 0.000000 7 H 4.806848 0.000000 8 H 2.160965 4.693454 0.000000 9 H 3.402652 2.389823 2.476477 0.000000 10 C 4.297610 1.103721 4.643353 2.680909 0.000000 11 C 3.777609 4.058400 5.399100 4.727330 3.039286 12 H 2.150569 5.525903 4.300330 4.964256 4.692144 13 H 1.088044 5.873611 2.490653 4.301237 5.385480 14 H 4.135172 4.883967 5.900397 5.423775 3.802708 15 O 4.913556 3.609956 6.208355 4.968464 2.618464 16 S 5.307885 2.430086 6.096079 4.355783 1.830093 17 O 5.341625 2.946723 6.115483 4.591883 2.672271 18 H 4.099596 4.676322 5.831613 5.341755 3.776227 19 H 4.775354 1.772992 5.092071 3.137659 1.109879 11 12 13 14 15 11 C 0.000000 12 H 2.649837 0.000000 13 H 4.633296 2.476396 0.000000 14 H 1.111058 2.692872 4.865535 0.000000 15 O 1.427172 4.061609 5.868529 1.984585 0.000000 16 S 2.692616 5.032841 6.354625 3.545681 1.686771 17 O 3.133121 5.095874 6.318388 4.175073 2.595223 18 H 1.111889 2.713377 4.839536 1.814831 2.052016 19 H 3.409167 5.114781 5.838283 3.895655 2.841486 16 17 18 19 16 S 0.000000 17 O 1.459783 0.000000 18 H 3.097451 3.057763 0.000000 19 H 2.398690 3.575057 4.334849 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923611 -0.876902 -0.149695 2 6 0 -1.687251 -1.443187 0.152077 3 6 0 -0.543606 -0.636784 0.308655 4 6 0 -0.655076 0.753377 0.137239 5 6 0 -1.907335 1.314512 -0.170524 6 6 0 -3.036484 0.509563 -0.306388 7 1 0 0.778122 -2.341272 0.347302 8 1 0 -3.800636 -1.511356 -0.264839 9 1 0 -1.603370 -2.523110 0.265553 10 6 0 0.740550 -1.288916 0.677960 11 6 0 0.508421 1.706014 0.215609 12 1 0 -1.996882 2.392160 -0.308127 13 1 0 -4.001327 0.956168 -0.537605 14 1 0 0.356744 2.480872 0.997299 15 8 0 1.752232 1.125140 0.605917 16 16 0 2.185375 -0.390027 0.004373 17 8 0 2.097770 -0.417130 -1.452527 18 1 0 0.670270 2.198857 -0.767858 19 1 0 0.857420 -1.302029 1.781591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0996729 0.7489287 0.6264234 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4552307730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002731 0.003393 -0.001298 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) = -0.778677696140E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287464 0.000001631 -0.000068173 2 6 0.000307831 -0.000532101 0.000464886 3 6 -0.001115859 0.000324438 -0.000045523 4 6 0.000172252 0.000552481 -0.000623478 5 6 0.000152898 0.000409461 -0.000055193 6 6 -0.000157285 0.000020098 0.000022138 7 1 0.000165633 -0.000867799 -0.000218646 8 1 -0.000101441 -0.000102529 -0.000067305 9 1 -0.000083770 0.000121225 0.000136825 10 6 0.002755688 0.001970319 -0.000269424 11 6 0.000138653 -0.000996149 0.000032015 12 1 0.000022127 -0.000081002 0.000103990 13 1 -0.000098566 -0.000014163 -0.000132748 14 1 -0.000370161 -0.000071290 -0.000005789 15 8 0.000711206 -0.000282196 0.000024277 16 16 -0.001512005 0.000316129 0.002432733 17 8 -0.000217115 -0.000368087 -0.001788229 18 1 0.000091095 0.000115277 0.000052276 19 1 -0.000573714 -0.000515743 0.000005369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002755688 RMS 0.000719528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818032 RMS 0.000338959 Search for a local minimum. Step number 13 out of a maximum of 111 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 11 12 13 DE= -1.26D-04 DEPred=-1.44D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.3605D+00 9.0545D-01 Trust test= 8.76D-01 RLast= 3.02D-01 DXMaxT set to 9.05D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00847 0.01354 0.01617 0.01790 Eigenvalues --- 0.02037 0.02090 0.02115 0.02120 0.02206 Eigenvalues --- 0.02660 0.04377 0.05521 0.06510 0.06846 Eigenvalues --- 0.07188 0.10448 0.11375 0.11798 0.12993 Eigenvalues --- 0.14604 0.15982 0.16000 0.16008 0.16010 Eigenvalues --- 0.20153 0.21322 0.21999 0.22409 0.23913 Eigenvalues --- 0.24516 0.24820 0.32895 0.33006 0.33391 Eigenvalues --- 0.33696 0.34340 0.34838 0.34958 0.34975 Eigenvalues --- 0.35059 0.36259 0.37537 0.38193 0.41980 Eigenvalues --- 0.44715 0.45816 0.45979 0.46726 0.54176 Eigenvalues --- 0.99310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.89386795D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98764 0.01236 Iteration 1 RMS(Cart)= 0.01199302 RMS(Int)= 0.00008699 Iteration 2 RMS(Cart)= 0.00010707 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00051 0.00002 0.00040 0.00042 2.63273 R2 2.64533 0.00033 0.00002 0.00006 0.00008 2.64541 R3 2.05708 0.00015 0.00000 0.00021 0.00021 2.05729 R4 2.66091 0.00026 -0.00002 0.00065 0.00063 2.66154 R5 2.05811 -0.00008 0.00000 -0.00012 -0.00013 2.05798 R6 2.65529 0.00005 -0.00001 0.00045 0.00044 2.65572 R7 2.80974 0.00106 0.00006 0.00166 0.00173 2.81147 R8 2.65757 0.00004 -0.00001 -0.00007 -0.00008 2.65748 R9 2.84552 -0.00044 -0.00008 -0.00020 -0.00027 2.84525 R10 2.63302 0.00038 0.00001 0.00015 0.00016 2.63318 R11 2.05995 -0.00011 0.00000 -0.00023 -0.00023 2.05973 R12 2.05611 0.00013 0.00000 0.00015 0.00015 2.05626 R13 2.08573 0.00090 0.00000 0.00126 0.00127 2.08700 R14 3.45837 -0.00146 0.00003 -0.00476 -0.00473 3.45365 R15 2.09737 -0.00012 -0.00001 -0.00002 -0.00003 2.09734 R16 2.09959 0.00003 0.00003 -0.00014 -0.00011 2.09948 R17 2.69696 0.00012 -0.00004 0.00057 0.00053 2.69750 R18 2.10117 0.00000 -0.00001 -0.00058 -0.00059 2.10057 R19 3.18754 -0.00075 -0.00020 0.00052 0.00033 3.18787 R20 2.75859 0.00182 0.00001 0.00107 0.00108 2.75967 A1 2.09262 -0.00001 0.00000 0.00005 0.00005 2.09267 A2 2.09563 0.00003 0.00000 0.00015 0.00015 2.09578 A3 2.09493 -0.00001 0.00000 -0.00020 -0.00020 2.09473 A4 2.10849 -0.00022 -0.00002 -0.00008 -0.00011 2.10838 A5 2.08753 0.00009 0.00001 -0.00002 0.00000 2.08752 A6 2.08716 0.00013 0.00001 0.00010 0.00011 2.08728 A7 2.08128 0.00019 0.00002 -0.00020 -0.00017 2.08111 A8 2.06907 0.00007 0.00011 -0.00153 -0.00139 2.06768 A9 2.13264 -0.00026 -0.00013 0.00168 0.00152 2.13416 A10 2.08530 0.00009 0.00001 0.00009 0.00011 2.08540 A11 2.16310 -0.00032 -0.00003 -0.00107 -0.00115 2.16195 A12 2.03420 0.00023 0.00003 0.00120 0.00125 2.03544 A13 2.10882 -0.00008 -0.00002 0.00010 0.00008 2.10890 A14 2.08890 0.00002 0.00002 -0.00021 -0.00019 2.08870 A15 2.08546 0.00007 0.00000 0.00012 0.00012 2.08559 A16 2.08970 0.00004 0.00001 0.00003 0.00004 2.08975 A17 2.09651 -0.00004 0.00000 -0.00017 -0.00017 2.09634 A18 2.09696 0.00000 -0.00001 0.00014 0.00013 2.09709 A19 1.95323 -0.00016 0.00005 -0.00179 -0.00172 1.95151 A20 1.95520 0.00005 -0.00019 0.00423 0.00399 1.95920 A21 1.92102 -0.00022 0.00005 -0.00129 -0.00124 1.91978 A22 1.90834 -0.00001 0.00004 -0.00187 -0.00182 1.90653 A23 1.85777 -0.00008 -0.00002 -0.00065 -0.00068 1.85709 A24 1.86362 0.00045 0.00008 0.00126 0.00135 1.86497 A25 1.95233 -0.00047 0.00000 -0.00130 -0.00129 1.95105 A26 2.01545 0.00051 0.00004 -0.00007 -0.00007 2.01538 A27 1.92502 0.00004 0.00001 0.00075 0.00077 1.92578 A28 1.78280 0.00007 0.00007 0.00110 0.00118 1.78397 A29 1.91033 0.00005 0.00000 -0.00062 -0.00063 1.90970 A30 1.87072 -0.00020 -0.00012 0.00015 0.00004 1.87076 A31 2.08503 -0.00042 0.00014 -0.00545 -0.00535 2.07969 A32 1.67822 0.00034 -0.00019 0.00287 0.00264 1.68086 A33 1.88687 -0.00023 -0.00006 -0.00123 -0.00130 1.88557 A34 1.93605 -0.00009 0.00018 -0.00454 -0.00435 1.93170 D1 0.00496 -0.00003 0.00003 -0.00196 -0.00194 0.00302 D2 -3.13359 -0.00003 0.00001 -0.00366 -0.00364 -3.13723 D3 -3.13802 -0.00006 0.00003 -0.00044 -0.00042 -3.13843 D4 0.00663 -0.00006 0.00001 -0.00214 -0.00212 0.00451 D5 0.00954 -0.00002 -0.00006 0.00132 0.00126 0.01080 D6 -3.13668 -0.00004 -0.00005 0.00177 0.00171 -3.13497 D7 -3.13068 0.00001 -0.00006 -0.00020 -0.00026 -3.13094 D8 0.00629 -0.00001 -0.00006 0.00025 0.00019 0.00648 D9 -0.01658 0.00006 0.00006 0.00028 0.00033 -0.01625 D10 3.10423 0.00018 0.00015 -0.00185 -0.00170 3.10253 D11 3.12196 0.00006 0.00007 0.00197 0.00204 3.12400 D12 -0.04041 0.00018 0.00017 -0.00016 0.00001 -0.04040 D13 0.01369 -0.00003 -0.00011 0.00203 0.00191 0.01560 D14 -3.08949 -0.00006 -0.00041 -0.00504 -0.00545 -3.09494 D15 -3.10634 -0.00016 -0.00021 0.00428 0.00406 -3.10227 D16 0.07367 -0.00019 -0.00051 -0.00279 -0.00330 0.07037 D17 0.46052 0.00013 -0.00053 0.02046 0.01993 0.48046 D18 2.61103 0.00003 -0.00059 0.01982 0.01924 2.63026 D19 -1.60153 0.00048 -0.00057 0.02324 0.02266 -1.57887 D20 -2.70249 0.00026 -0.00043 0.01824 0.01781 -2.68468 D21 -0.55199 0.00016 -0.00049 0.01760 0.01712 -0.53487 D22 1.51864 0.00061 -0.00047 0.02102 0.02054 1.53918 D23 0.00063 -0.00001 0.00008 -0.00269 -0.00260 -0.00198 D24 -3.13737 -0.00001 0.00007 -0.00560 -0.00553 3.14029 D25 3.10659 0.00000 0.00036 0.00382 0.00418 3.11077 D26 -0.03140 0.00000 0.00035 0.00091 0.00126 -0.03015 D27 -2.12788 -0.00018 0.00117 -0.01885 -0.01768 -2.14557 D28 -0.09892 -0.00008 0.00128 -0.01842 -0.01714 -0.11606 D29 2.02476 0.00006 0.00116 -0.01769 -0.01653 2.00823 D30 1.05110 -0.00020 0.00087 -0.02571 -0.02483 1.02626 D31 3.08006 -0.00010 0.00099 -0.02528 -0.02429 3.05577 D32 -1.07945 0.00004 0.00087 -0.02455 -0.02368 -1.10313 D33 -0.01235 0.00005 0.00000 0.00101 0.00101 -0.01134 D34 3.13387 0.00006 0.00000 0.00056 0.00056 3.13443 D35 3.12565 0.00004 0.00001 0.00391 0.00393 3.12958 D36 -0.01132 0.00006 0.00001 0.00346 0.00348 -0.00784 D37 0.90765 0.00020 0.00067 -0.01199 -0.01132 0.89633 D38 -1.08917 0.00022 0.00057 -0.00790 -0.00732 -1.09649 D39 3.08326 0.00002 0.00063 -0.01268 -0.01205 3.07121 D40 1.08645 0.00004 0.00053 -0.00859 -0.00806 1.07838 D41 -1.19664 0.00015 0.00067 -0.01371 -0.01304 -1.20968 D42 3.08973 0.00017 0.00057 -0.00962 -0.00904 3.08069 D43 0.70229 0.00001 -0.00088 0.01971 0.01883 0.72111 D44 2.82516 -0.00024 -0.00081 0.01883 0.01801 2.84317 D45 -1.45031 -0.00023 -0.00083 0.01867 0.01784 -1.43246 D46 -1.03731 -0.00010 -0.00002 -0.00512 -0.00511 -1.04242 D47 0.91891 -0.00023 -0.00013 -0.00640 -0.00652 0.91239 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.043158 0.001800 NO RMS Displacement 0.011982 0.001200 NO Predicted change in Energy=-2.468271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778855 -1.069426 0.040187 2 6 0 -1.528038 -1.431045 0.535810 3 6 0 -0.469271 -0.502808 0.568317 4 6 0 -0.679791 0.796143 0.074953 5 6 0 -1.946116 1.150414 -0.423579 6 6 0 -2.991829 0.229575 -0.436190 7 1 0 0.984840 -2.018523 1.060613 8 1 0 -3.589829 -1.795540 0.023281 9 1 0 -1.366519 -2.444083 0.901413 10 6 0 0.829882 -0.929118 1.154748 11 6 0 0.391923 1.851412 0.005777 12 1 0 -2.113145 2.157384 -0.805846 13 1 0 -3.969114 0.517504 -0.818325 14 1 0 0.103981 2.768676 0.562583 15 8 0 1.634823 1.505105 0.616426 16 16 0 2.248041 -0.052329 0.406312 17 8 0 2.297660 -0.400121 -1.011153 18 1 0 0.607826 2.114021 -1.052535 19 1 0 0.848451 -0.702610 2.241092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393181 0.000000 3 C 2.436012 1.408427 0.000000 4 C 2.808491 2.427401 1.405347 0.000000 5 C 2.415828 2.785524 2.428595 1.406279 0.000000 6 C 1.399891 2.417670 2.812245 2.434704 1.393421 7 H 4.013410 2.633460 2.157356 3.415387 4.564591 8 H 1.088672 2.155579 3.421418 3.897154 3.402958 9 H 2.150834 1.089037 2.164383 3.413751 3.874526 10 C 3.779540 2.488937 1.487763 2.534086 3.810739 11 C 4.311184 3.839493 2.569136 1.505640 2.478340 12 H 3.401653 3.875462 3.415738 2.164090 1.089961 13 H 2.161505 3.404317 3.900348 3.419829 2.156136 14 H 4.828526 4.505758 3.321334 2.177836 2.791806 15 O 5.142063 4.316384 2.908822 2.480577 3.745736 16 S 5.141811 4.021990 2.759160 3.066252 4.441425 17 O 5.227264 4.253453 3.187660 3.387608 4.556208 18 H 4.774724 4.433086 3.261150 2.160091 2.801204 19 H 4.258625 3.014350 2.138805 3.045315 4.282963 6 7 8 9 10 6 C 0.000000 7 H 4.807106 0.000000 8 H 2.160974 4.696102 0.000000 9 H 3.402832 2.394856 2.476859 0.000000 10 C 4.298736 1.104390 4.643786 2.680201 0.000000 11 C 3.778289 4.054705 5.399529 4.727109 3.040278 12 H 2.150623 5.524435 4.300425 4.964442 4.693807 13 H 1.088125 5.873969 2.490448 4.301395 5.386659 14 H 4.126575 4.892977 5.896367 5.426788 3.814612 15 O 4.913338 3.610504 6.208306 4.968436 2.619763 16 S 5.314651 2.426872 6.104607 4.362414 1.827591 17 O 5.357779 2.938527 6.138385 4.611062 2.669332 18 H 4.109567 4.656765 5.836297 5.337815 3.765913 19 H 4.773318 1.773065 5.080503 3.119865 1.109862 11 12 13 14 15 11 C 0.000000 12 H 2.650984 0.000000 13 H 4.634339 2.476688 0.000000 14 H 1.110998 2.676177 4.854357 0.000000 15 O 1.427453 4.061476 5.868388 1.985695 0.000000 16 S 2.688835 5.037072 6.362190 3.546756 1.686946 17 O 3.120157 5.102762 6.336535 4.162949 2.591960 18 H 1.111576 2.732476 4.853052 1.814122 2.052055 19 H 3.424629 5.121957 5.835893 3.927016 2.851653 16 17 18 19 16 S 0.000000 17 O 1.460352 0.000000 18 H 3.084089 3.029548 0.000000 19 H 2.397527 3.573346 4.340425 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928640 -0.874649 -0.147227 2 6 0 -1.691373 -1.443673 0.146602 3 6 0 -0.545187 -0.639236 0.297618 4 6 0 -0.655614 0.751588 0.129054 5 6 0 -1.909198 1.315450 -0.167942 6 6 0 -3.040423 0.512485 -0.299084 7 1 0 0.778353 -2.342834 0.311135 8 1 0 -3.807578 -1.507327 -0.258546 9 1 0 -1.609110 -2.523694 0.259685 10 6 0 0.739362 -1.296030 0.660932 11 6 0 0.509687 1.701667 0.208882 12 1 0 -1.998595 2.393913 -0.298100 13 1 0 -4.006259 0.961112 -0.522490 14 1 0 0.350744 2.485277 0.980251 15 8 0 1.747910 1.121446 0.618479 16 16 0 2.187802 -0.389978 0.011949 17 8 0 2.112513 -0.402219 -1.446410 18 1 0 0.683291 2.183901 -0.777481 19 1 0 0.849259 -1.330139 1.764813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1072630 0.7473170 0.6249383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4216328503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001998 0.000598 -0.000003 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779079821503E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150973 0.000025309 0.000029427 2 6 0.000361042 -0.000207119 0.000388963 3 6 -0.001076229 0.000152450 -0.000068145 4 6 0.000210923 0.000199604 0.000073494 5 6 0.000177182 0.000350437 0.000018128 6 6 -0.000070714 -0.000063457 -0.000057777 7 1 0.000058705 -0.000737861 -0.000199993 8 1 -0.000029836 -0.000077018 -0.000061217 9 1 -0.000059598 0.000103343 0.000070661 10 6 0.001904524 0.001566365 -0.000172551 11 6 0.000206496 -0.000733067 -0.000090397 12 1 0.000039470 -0.000070491 -0.000046634 13 1 -0.000050205 -0.000008073 -0.000119293 14 1 -0.000188766 -0.000039449 0.000077873 15 8 0.000248244 -0.000208967 0.000119483 16 16 -0.000948597 0.000461596 0.001814598 17 8 -0.000067698 -0.000372471 -0.001656985 18 1 0.000016195 0.000132781 -0.000167723 19 1 -0.000580165 -0.000473912 0.000048087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904524 RMS 0.000549329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694729 RMS 0.000258538 Search for a local minimum. Step number 14 out of a maximum of 111 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 11 12 13 14 DE= -4.02D-05 DEPred=-2.47D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.5228D+00 2.5052D-01 Trust test= 1.63D+00 RLast= 8.35D-02 DXMaxT set to 9.05D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00715 0.01328 0.01513 0.01772 Eigenvalues --- 0.02041 0.02099 0.02114 0.02153 0.02211 Eigenvalues --- 0.02927 0.04423 0.05520 0.06320 0.06881 Eigenvalues --- 0.07195 0.10013 0.10773 0.11961 0.12879 Eigenvalues --- 0.14505 0.15993 0.16000 0.16007 0.16014 Eigenvalues --- 0.19461 0.21324 0.22000 0.22673 0.23459 Eigenvalues --- 0.24401 0.24854 0.32553 0.32910 0.33050 Eigenvalues --- 0.33725 0.34031 0.34534 0.34881 0.34968 Eigenvalues --- 0.34994 0.35240 0.37321 0.38293 0.42272 Eigenvalues --- 0.44605 0.45931 0.45996 0.46464 0.54808 Eigenvalues --- 0.91969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.57743687D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72318 -1.59557 -0.12761 Iteration 1 RMS(Cart)= 0.03973322 RMS(Int)= 0.00101699 Iteration 2 RMS(Cart)= 0.00121767 RMS(Int)= 0.00029033 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00029033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00024 0.00051 -0.00037 0.00022 2.63295 R2 2.64541 0.00020 -0.00003 -0.00023 -0.00011 2.64530 R3 2.05729 0.00007 0.00035 0.00003 0.00038 2.05767 R4 2.66154 -0.00011 0.00125 -0.00081 0.00038 2.66192 R5 2.05798 -0.00008 -0.00019 -0.00038 -0.00057 2.05741 R6 2.65572 -0.00017 0.00082 -0.00034 0.00023 2.65596 R7 2.81147 0.00056 0.00233 0.00150 0.00387 2.81534 R8 2.65748 -0.00004 -0.00005 -0.00041 -0.00054 2.65694 R9 2.84525 -0.00033 0.00031 -0.00095 -0.00079 2.84446 R10 2.63318 0.00026 0.00018 -0.00013 0.00012 2.63330 R11 2.05973 -0.00005 -0.00040 -0.00015 -0.00054 2.05918 R12 2.05626 0.00008 0.00023 0.00010 0.00033 2.05659 R13 2.08700 0.00075 0.00213 0.00186 0.00400 2.09099 R14 3.45365 -0.00077 -0.00841 -0.00015 -0.00844 3.44521 R15 2.09734 -0.00006 0.00004 -0.00014 -0.00010 2.09723 R16 2.09948 0.00006 -0.00046 0.00007 -0.00040 2.09908 R17 2.69750 -0.00009 0.00128 0.00006 0.00128 2.69878 R18 2.10057 0.00019 -0.00089 0.00008 -0.00081 2.09976 R19 3.18787 -0.00052 0.00259 -0.00133 0.00135 3.18922 R20 2.75967 0.00169 0.00177 0.00239 0.00417 2.76383 A1 2.09267 -0.00002 0.00005 0.00002 0.00011 2.09278 A2 2.09578 0.00000 0.00028 -0.00007 0.00019 2.09598 A3 2.09473 0.00002 -0.00034 0.00005 -0.00031 2.09442 A4 2.10838 -0.00017 0.00004 -0.00010 -0.00024 2.10814 A5 2.08752 0.00007 -0.00012 0.00004 0.00001 2.08754 A6 2.08728 0.00010 0.00008 0.00006 0.00023 2.08751 A7 2.08111 0.00024 -0.00050 0.00037 -0.00003 2.08108 A8 2.06768 0.00001 -0.00351 -0.00244 -0.00525 2.06242 A9 2.13416 -0.00025 0.00393 0.00214 0.00526 2.13943 A10 2.08540 0.00005 0.00007 -0.00009 0.00016 2.08556 A11 2.16195 -0.00004 -0.00163 -0.00004 -0.00271 2.15924 A12 2.03544 -0.00001 0.00185 -0.00004 0.00261 2.03806 A13 2.10890 -0.00011 0.00032 -0.00010 0.00002 2.10891 A14 2.08870 0.00004 -0.00050 -0.00006 -0.00047 2.08824 A15 2.08559 0.00007 0.00020 0.00016 0.00045 2.08603 A16 2.08975 0.00001 0.00000 0.00003 0.00006 2.08980 A17 2.09634 -0.00001 -0.00029 -0.00006 -0.00036 2.09598 A18 2.09709 0.00000 0.00029 0.00003 0.00031 2.09740 A19 1.95151 -0.00016 -0.00351 -0.00400 -0.00727 1.94424 A20 1.95920 0.00001 0.00889 0.00453 0.01263 1.97182 A21 1.91978 -0.00027 -0.00265 -0.00270 -0.00526 1.91453 A22 1.90653 0.00004 -0.00355 -0.00043 -0.00361 1.90291 A23 1.85709 -0.00008 -0.00094 -0.00216 -0.00321 1.85388 A24 1.86497 0.00049 0.00146 0.00479 0.00638 1.87135 A25 1.95105 -0.00029 -0.00221 0.00019 -0.00166 1.94938 A26 2.01538 0.00027 -0.00056 -0.00272 -0.00456 2.01082 A27 1.92578 0.00002 0.00122 0.00160 0.00304 1.92883 A28 1.78397 0.00001 0.00134 -0.00167 0.00003 1.78401 A29 1.90970 0.00004 -0.00106 -0.00009 -0.00123 1.90846 A30 1.87076 -0.00005 0.00129 0.00262 0.00435 1.87511 A31 2.07969 -0.00031 -0.01063 -0.00656 -0.01809 2.06160 A32 1.68086 0.00020 0.00651 0.00163 0.00731 1.68817 A33 1.88557 -0.00010 -0.00158 -0.00148 -0.00312 1.88245 A34 1.93170 -0.00003 -0.00939 -0.00074 -0.00993 1.92177 D1 0.00302 -0.00001 -0.00360 0.00014 -0.00344 -0.00042 D2 -3.13723 0.00003 -0.00642 0.00122 -0.00519 3.14076 D3 -3.13843 -0.00009 -0.00098 -0.00522 -0.00619 3.13857 D4 0.00451 -0.00004 -0.00380 -0.00414 -0.00794 -0.00343 D5 0.01080 -0.00007 0.00275 -0.00463 -0.00188 0.00892 D6 -3.13497 -0.00008 0.00352 -0.00512 -0.00161 -3.13657 D7 -3.13094 0.00001 0.00013 0.00073 0.00087 -3.13007 D8 0.00648 -0.00001 0.00090 0.00024 0.00113 0.00762 D9 -0.01625 0.00009 -0.00002 0.00576 0.00571 -0.01054 D10 3.10253 0.00020 -0.00451 0.00928 0.00479 3.10733 D11 3.12400 0.00004 0.00280 0.00468 0.00746 3.13146 D12 -0.04040 0.00015 -0.00169 0.00821 0.00654 -0.03386 D13 0.01560 -0.00008 0.00444 -0.00713 -0.00268 0.01292 D14 -3.09494 0.00002 -0.00515 -0.00016 -0.00526 -3.10020 D15 -3.10227 -0.00020 0.00918 -0.01073 -0.00157 -3.10384 D16 0.07037 -0.00010 -0.00041 -0.00376 -0.00415 0.06622 D17 0.48046 0.00006 0.03985 0.02147 0.06146 0.54191 D18 2.63026 0.00000 0.03920 0.02128 0.06061 2.69088 D19 -1.57887 0.00044 0.04495 0.02840 0.07325 -1.50562 D20 -2.68468 0.00018 0.03517 0.02508 0.06043 -2.62425 D21 -0.53487 0.00012 0.03452 0.02489 0.05958 -0.47529 D22 1.53918 0.00056 0.04027 0.03201 0.07222 1.61140 D23 -0.00198 0.00000 -0.00533 0.00273 -0.00260 -0.00457 D24 3.14029 0.00010 -0.01025 0.00453 -0.00571 3.13458 D25 3.11077 -0.00009 0.00350 -0.00374 -0.00028 3.11049 D26 -0.03015 0.00001 -0.00142 -0.00194 -0.00339 -0.03354 D27 -2.14557 -0.00009 -0.04252 -0.02292 -0.06534 -2.21091 D28 -0.11606 -0.00011 -0.04276 -0.02681 -0.06959 -0.18565 D29 2.00823 0.00004 -0.04049 -0.02405 -0.06476 1.94347 D30 1.02626 0.00000 -0.05182 -0.01613 -0.06783 0.95844 D31 3.05577 -0.00001 -0.05207 -0.02002 -0.07207 2.98370 D32 -1.10313 0.00013 -0.04980 -0.01727 -0.06724 -1.17037 D33 -0.01134 0.00007 0.00172 0.00320 0.00491 -0.00644 D34 3.13443 0.00009 0.00095 0.00369 0.00464 3.13906 D35 3.12958 -0.00002 0.00663 0.00140 0.00801 3.13759 D36 -0.00784 -0.00001 0.00586 0.00189 0.00775 -0.00009 D37 0.89633 0.00014 -0.02647 -0.01619 -0.04276 0.85357 D38 -1.09649 0.00012 -0.01850 -0.01566 -0.03411 -1.13060 D39 3.07121 -0.00003 -0.02733 -0.01847 -0.04593 3.02528 D40 1.07838 -0.00005 -0.01936 -0.01794 -0.03727 1.04111 D41 -1.20968 0.00015 -0.02942 -0.01870 -0.04814 -1.25782 D42 3.08069 0.00013 -0.02145 -0.01816 -0.03949 3.04120 D43 0.72111 0.00009 0.04154 0.03211 0.07341 0.79452 D44 2.84317 -0.00012 0.03943 0.02970 0.06890 2.91207 D45 -1.43246 -0.00008 0.03934 0.02986 0.06921 -1.36325 D46 -1.04242 -0.00010 -0.00860 -0.01112 -0.01912 -1.06155 D47 0.91239 -0.00013 -0.00991 -0.01221 -0.02201 0.89038 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.148247 0.001800 NO RMS Displacement 0.039645 0.001200 NO Predicted change in Energy=-5.622334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787684 -1.063218 0.058068 2 6 0 -1.534026 -1.427284 0.544969 3 6 0 -0.470359 -0.503910 0.559928 4 6 0 -0.681228 0.794245 0.064269 5 6 0 -1.951129 1.151791 -0.421871 6 6 0 -2.999786 0.234121 -0.423025 7 1 0 0.997485 -2.025044 0.982165 8 1 0 -3.601156 -1.786978 0.049197 9 1 0 -1.374706 -2.437381 0.918686 10 6 0 0.832792 -0.941487 1.134267 11 6 0 0.395320 1.843233 -0.015470 12 1 0 -2.119152 2.159599 -0.800655 13 1 0 -3.979081 0.523089 -0.799689 14 1 0 0.087647 2.786126 0.484670 15 8 0 1.609075 1.522239 0.665205 16 16 0 2.253947 -0.023184 0.455431 17 8 0 2.352029 -0.337962 -0.969479 18 1 0 0.653986 2.055965 -1.074943 19 1 0 0.830945 -0.779330 2.232163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393296 0.000000 3 C 2.436120 1.408627 0.000000 4 C 2.808445 2.427659 1.405471 0.000000 5 C 2.415871 2.785746 2.428570 1.405994 0.000000 6 C 1.399831 2.417795 2.812274 2.434524 1.393485 7 H 4.013299 2.637614 2.155620 3.407198 4.556086 8 H 1.088873 2.155968 3.421841 3.897297 3.403066 9 H 2.150696 1.088735 2.164453 3.413846 3.874469 10 C 3.779003 2.486985 1.489812 2.539668 3.814917 11 C 4.310961 3.838326 2.567015 1.505221 2.479733 12 H 3.401601 3.875410 3.415258 2.163310 1.089673 13 H 2.161376 3.404461 3.900566 3.419911 2.156526 14 H 4.823585 4.515117 3.337870 2.176120 2.765769 15 O 5.136603 4.311986 2.905239 2.477213 3.740858 16 S 5.163101 4.040824 2.768368 3.071880 4.453413 17 O 5.291360 4.310638 3.214420 3.398701 4.586546 18 H 4.781015 4.420919 3.238813 2.161605 2.833841 19 H 4.231047 2.976500 2.136731 3.076129 4.302680 6 7 8 9 10 6 C 0.000000 7 H 4.801725 0.000000 8 H 2.160899 4.698362 0.000000 9 H 3.402646 2.408597 2.477119 0.000000 10 C 4.300682 1.106506 4.642426 2.675297 0.000000 11 C 3.779165 4.039981 5.399485 4.725389 3.044330 12 H 2.150717 5.513902 4.300472 4.964127 4.698364 13 H 1.088300 5.868066 2.489949 4.301159 5.388811 14 H 4.107175 4.921653 5.891536 5.441679 3.856464 15 O 4.907656 3.613548 6.202975 4.964453 2.625373 16 S 5.332879 2.421486 6.128477 4.382930 1.823125 17 O 5.409973 2.913752 6.211099 4.675604 2.664220 18 H 4.134508 4.583046 5.842785 5.317922 3.727907 19 H 4.769864 1.772579 5.042243 3.056018 1.109808 11 12 13 14 15 11 C 0.000000 12 H 2.653144 0.000000 13 H 4.636073 2.477399 0.000000 14 H 1.110788 2.629555 4.827960 0.000000 15 O 1.428130 4.056433 5.862739 1.986138 0.000000 16 S 2.675772 5.046413 6.381566 3.547666 1.687660 17 O 3.081632 5.124233 6.391650 4.123336 2.585444 18 H 1.111146 2.788596 4.887820 1.812806 2.055522 19 H 3.481302 5.151539 5.833076 4.039641 2.891032 16 17 18 19 16 S 0.000000 17 O 1.462557 0.000000 18 H 3.037232 2.936895 0.000000 19 H 2.398639 3.571976 4.359720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943401 -0.866756 -0.140021 2 6 0 -1.704940 -1.443872 0.132792 3 6 0 -0.551947 -0.646126 0.268581 4 6 0 -0.658597 0.746631 0.113002 5 6 0 -1.913806 1.318650 -0.159144 6 6 0 -3.050385 0.521784 -0.281583 7 1 0 0.773731 -2.343981 0.187554 8 1 0 -3.826854 -1.494470 -0.245515 9 1 0 -1.627476 -2.524271 0.242706 10 6 0 0.733785 -1.319727 0.604282 11 6 0 0.513978 1.687641 0.185510 12 1 0 -2.000484 2.398811 -0.273715 13 1 0 -4.017085 0.976129 -0.490054 14 1 0 0.340729 2.503735 0.918875 15 8 0 1.730309 1.108538 0.659574 16 16 0 2.194568 -0.389085 0.035245 17 8 0 2.163673 -0.355894 -1.426608 18 1 0 0.722026 2.128186 -0.813130 19 1 0 0.822340 -1.429277 1.705114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1295097 0.7423498 0.6205475 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3139256146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006277 0.002113 0.000090 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779759903139E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107300 -0.000105588 -0.000185563 2 6 0.000259837 0.000153924 0.000349815 3 6 -0.000400088 -0.000012605 -0.000082680 4 6 0.000504256 -0.000547771 0.000529436 5 6 0.000100308 0.000344858 0.000149348 6 6 -0.000132402 -0.000102791 -0.000130403 7 1 0.000056728 -0.000225508 -0.000202283 8 1 0.000024235 0.000012738 0.000097109 9 1 -0.000021153 -0.000060891 -0.000027749 10 6 0.000056589 0.000480361 0.000028800 11 6 0.000295012 0.000196891 0.000300806 12 1 0.000017090 0.000007707 -0.000285326 13 1 0.000022483 0.000030350 -0.000031543 14 1 0.000019889 0.000172899 0.000155211 15 8 -0.000664867 -0.000233923 -0.000192805 16 16 0.000262544 0.000226660 0.000571651 17 8 0.000022620 -0.000149564 -0.000671344 18 1 -0.000096067 0.000014644 -0.000446495 19 1 -0.000219715 -0.000202391 0.000074016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671344 RMS 0.000262465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687770 RMS 0.000146369 Search for a local minimum. Step number 15 out of a maximum of 111 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 11 13 14 15 DE= -6.80D-05 DEPred=-5.62D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.5228D+00 8.5182D-01 Trust test= 1.21D+00 RLast= 2.84D-01 DXMaxT set to 9.05D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00623 0.01199 0.01487 0.01756 Eigenvalues --- 0.02043 0.02100 0.02114 0.02151 0.02251 Eigenvalues --- 0.03009 0.04380 0.05530 0.06271 0.06762 Eigenvalues --- 0.07222 0.10283 0.11022 0.12117 0.12852 Eigenvalues --- 0.14577 0.15999 0.16003 0.16005 0.16017 Eigenvalues --- 0.19871 0.21231 0.22000 0.22733 0.23702 Eigenvalues --- 0.24575 0.25571 0.32319 0.32900 0.33238 Eigenvalues --- 0.33711 0.33870 0.34572 0.34927 0.34986 Eigenvalues --- 0.35096 0.35158 0.36990 0.38401 0.42335 Eigenvalues --- 0.44526 0.45050 0.45940 0.46067 0.54806 Eigenvalues --- 0.90853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.73144958D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50522 -0.96120 0.44615 0.00982 Iteration 1 RMS(Cart)= 0.02050798 RMS(Int)= 0.00027007 Iteration 2 RMS(Cart)= 0.00031623 RMS(Int)= 0.00009373 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00015 -0.00007 0.00052 0.00048 2.63342 R2 2.64530 0.00012 -0.00008 0.00021 0.00018 2.64548 R3 2.05767 -0.00003 0.00010 -0.00005 0.00004 2.05772 R4 2.66192 -0.00018 -0.00011 0.00023 0.00010 2.66202 R5 2.05741 0.00004 -0.00023 0.00023 0.00000 2.05741 R6 2.65596 -0.00024 -0.00009 -0.00017 -0.00033 2.65562 R7 2.81534 -0.00011 0.00122 0.00023 0.00145 2.81679 R8 2.65694 0.00010 -0.00024 0.00044 0.00017 2.65712 R9 2.84446 -0.00003 -0.00034 0.00007 -0.00031 2.84415 R10 2.63330 0.00019 -0.00001 0.00041 0.00043 2.63373 R11 2.05918 0.00010 -0.00017 0.00031 0.00014 2.05932 R12 2.05659 0.00000 0.00010 -0.00002 0.00008 2.05666 R13 2.09099 0.00026 0.00145 0.00065 0.00210 2.09309 R14 3.44521 0.00014 -0.00209 -0.00009 -0.00216 3.44305 R15 2.09723 0.00004 -0.00004 0.00011 0.00006 2.09729 R16 2.09908 0.00021 -0.00013 0.00066 0.00053 2.09962 R17 2.69878 -0.00045 0.00038 -0.00105 -0.00068 2.69809 R18 2.09976 0.00041 -0.00015 0.00085 0.00070 2.10046 R19 3.18922 0.00001 0.00038 0.00058 0.00100 3.19021 R20 2.76383 0.00069 0.00162 0.00063 0.00225 2.76608 A1 2.09278 -0.00003 0.00004 -0.00005 0.00000 2.09278 A2 2.09598 -0.00003 0.00003 -0.00021 -0.00019 2.09579 A3 2.09442 0.00006 -0.00007 0.00026 0.00019 2.09461 A4 2.10814 -0.00004 -0.00009 0.00013 -0.00002 2.10812 A5 2.08754 -0.00002 0.00002 -0.00043 -0.00038 2.08716 A6 2.08751 0.00006 0.00007 0.00029 0.00040 2.08790 A7 2.08108 0.00015 0.00008 -0.00010 0.00001 2.08109 A8 2.06242 0.00003 -0.00193 -0.00074 -0.00243 2.05999 A9 2.13943 -0.00018 0.00186 0.00082 0.00242 2.14184 A10 2.08556 0.00004 0.00004 0.00019 0.00029 2.08585 A11 2.15924 0.00034 -0.00087 0.00102 -0.00017 2.15907 A12 2.03806 -0.00039 0.00078 -0.00119 -0.00014 2.03792 A13 2.10891 -0.00008 -0.00004 -0.00002 -0.00013 2.10878 A14 2.08824 0.00008 -0.00013 0.00031 0.00021 2.08845 A15 2.08603 0.00000 0.00017 -0.00028 -0.00008 2.08596 A16 2.08980 -0.00004 0.00002 -0.00010 -0.00008 2.08972 A17 2.09598 0.00006 -0.00011 0.00033 0.00022 2.09620 A18 2.09740 -0.00002 0.00009 -0.00022 -0.00014 2.09726 A19 1.94424 0.00000 -0.00285 -0.00140 -0.00416 1.94007 A20 1.97182 0.00002 0.00440 0.00241 0.00654 1.97836 A21 1.91453 -0.00016 -0.00205 0.00017 -0.00187 1.91266 A22 1.90291 -0.00007 -0.00097 -0.00236 -0.00320 1.89971 A23 1.85388 0.00000 -0.00133 0.00007 -0.00130 1.85258 A24 1.87135 0.00022 0.00268 0.00108 0.00379 1.87514 A25 1.94938 0.00011 -0.00025 0.00157 0.00142 1.95080 A26 2.01082 -0.00027 -0.00224 -0.00208 -0.00470 2.00612 A27 1.92883 -0.00011 0.00119 -0.00160 -0.00034 1.92849 A28 1.78401 0.00006 -0.00047 0.00047 0.00013 1.78413 A29 1.90846 0.00002 -0.00034 0.00048 0.00012 1.90858 A30 1.87511 0.00020 0.00208 0.00141 0.00361 1.87872 A31 2.06160 0.00022 -0.00659 0.00113 -0.00577 2.05582 A32 1.68817 -0.00009 0.00234 0.00114 0.00318 1.69135 A33 1.88245 0.00002 -0.00104 -0.00111 -0.00217 1.88028 A34 1.92177 -0.00005 -0.00289 -0.00235 -0.00517 1.91659 D1 -0.00042 -0.00002 -0.00084 -0.00116 -0.00200 -0.00242 D2 3.14076 0.00005 -0.00095 0.00067 -0.00029 3.14047 D3 3.13857 -0.00002 -0.00292 0.00168 -0.00123 3.13733 D4 -0.00343 0.00006 -0.00303 0.00351 0.00047 -0.00296 D5 0.00892 -0.00005 -0.00157 -0.00112 -0.00269 0.00624 D6 -3.13657 -0.00005 -0.00164 -0.00021 -0.00185 -3.13842 D7 -3.13007 -0.00006 0.00051 -0.00396 -0.00345 -3.13352 D8 0.00762 -0.00005 0.00044 -0.00305 -0.00261 0.00501 D9 -0.01054 0.00010 0.00278 0.00376 0.00653 -0.00401 D10 3.10733 0.00011 0.00332 0.00311 0.00641 3.11373 D11 3.13146 0.00002 0.00289 0.00193 0.00483 3.13629 D12 -0.03386 0.00003 0.00343 0.00128 0.00470 -0.02916 D13 0.01292 -0.00009 -0.00231 -0.00406 -0.00636 0.00656 D14 -3.10020 0.00002 -0.00050 -0.00481 -0.00529 -3.10549 D15 -3.10384 -0.00011 -0.00281 -0.00335 -0.00616 -3.11000 D16 0.06622 0.00000 -0.00100 -0.00410 -0.00509 0.06113 D17 0.54191 0.00007 0.02154 0.01429 0.03588 0.57780 D18 2.69088 -0.00001 0.02139 0.01190 0.03335 2.72422 D19 -1.50562 0.00017 0.02622 0.01495 0.04114 -1.46448 D20 -2.62425 0.00009 0.02206 0.01360 0.03572 -2.58854 D21 -0.47529 0.00001 0.02191 0.01121 0.03318 -0.44211 D22 1.61140 0.00019 0.02675 0.01425 0.04098 1.65238 D23 -0.00457 0.00002 -0.00006 0.00184 0.00177 -0.00280 D24 3.13458 0.00018 -0.00031 0.00469 0.00439 3.13897 D25 3.11049 -0.00008 -0.00176 0.00257 0.00078 3.11127 D26 -0.03354 0.00008 -0.00201 0.00543 0.00339 -0.03015 D27 -2.21091 0.00006 -0.02402 -0.00516 -0.02915 -2.24006 D28 -0.18565 0.00004 -0.02632 -0.00482 -0.03112 -0.21678 D29 1.94347 0.00002 -0.02425 -0.00573 -0.03004 1.91342 D30 0.95844 0.00016 -0.02225 -0.00592 -0.02812 0.93032 D31 2.98370 0.00015 -0.02455 -0.00558 -0.03009 2.95361 D32 -1.17037 0.00013 -0.02248 -0.00649 -0.02901 -1.19938 D33 -0.00644 0.00006 0.00202 0.00078 0.00280 -0.00364 D34 3.13906 0.00005 0.00209 -0.00014 0.00196 3.14102 D35 3.13759 -0.00010 0.00227 -0.00207 0.00018 3.13778 D36 -0.00009 -0.00011 0.00234 -0.00299 -0.00066 -0.00075 D37 0.85357 -0.00009 -0.01591 -0.00973 -0.02568 0.82789 D38 -1.13060 -0.00001 -0.01344 -0.00734 -0.02076 -1.15136 D39 3.02528 -0.00013 -0.01720 -0.01161 -0.02886 2.99642 D40 1.04111 -0.00005 -0.01473 -0.00922 -0.02395 1.01717 D41 -1.25782 -0.00005 -0.01784 -0.01215 -0.03001 -1.28783 D42 3.04120 0.00003 -0.01537 -0.00976 -0.02509 3.01611 D43 0.79452 0.00001 0.02780 0.00570 0.03342 0.82794 D44 2.91207 0.00005 0.02595 0.00683 0.03272 2.94480 D45 -1.36325 0.00018 0.02617 0.00813 0.03431 -1.32894 D46 -1.06155 -0.00005 -0.00735 0.00083 -0.00635 -1.06789 D47 0.89038 -0.00008 -0.00825 -0.00054 -0.00875 0.88163 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.086762 0.001800 NO RMS Displacement 0.020489 0.001200 NO Predicted change in Energy=-1.366141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792514 -1.059535 0.068541 2 6 0 -1.537826 -1.424358 0.552936 3 6 0 -0.471127 -0.504298 0.557183 4 6 0 -0.681995 0.793388 0.060795 5 6 0 -1.952711 1.152011 -0.422678 6 6 0 -3.003071 0.235956 -0.418450 7 1 0 1.004980 -2.026757 0.936252 8 1 0 -3.607920 -1.781204 0.066994 9 1 0 -1.380188 -2.432946 0.931414 10 6 0 0.834603 -0.948311 1.122647 11 6 0 0.395687 1.840598 -0.023793 12 1 0 -2.119582 2.158419 -0.805882 13 1 0 -3.982467 0.525185 -0.794767 14 1 0 0.080975 2.795046 0.449981 15 8 0 1.593846 1.530420 0.688056 16 16 0 2.256929 -0.008125 0.480258 17 8 0 2.380403 -0.306473 -0.947430 18 1 0 0.672712 2.029208 -1.083581 19 1 0 0.824186 -0.823594 2.225408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393548 0.000000 3 C 2.436369 1.408678 0.000000 4 C 2.808500 2.427559 1.405295 0.000000 5 C 2.416092 2.785970 2.428699 1.406085 0.000000 6 C 1.399925 2.418093 2.812575 2.434708 1.393712 7 H 4.013652 2.641151 2.154174 3.400812 4.549636 8 H 1.088897 2.156100 3.422023 3.897383 3.403417 9 H 2.150692 1.088736 2.164745 3.413895 3.874696 10 C 3.778821 2.485883 1.490580 2.541872 3.816871 11 C 4.310907 3.838102 2.566601 1.505059 2.479563 12 H 3.401865 3.875709 3.415467 2.163584 1.089747 13 H 2.161626 3.404892 3.900912 3.420093 2.156681 14 H 4.822886 4.520452 3.346936 2.177206 2.756262 15 O 5.131454 4.307707 2.901951 2.473080 3.735638 16 S 5.174152 4.051069 2.773877 3.075003 4.458954 17 O 5.325258 4.342037 3.230204 3.406537 4.602002 18 H 4.782835 4.414950 3.227868 2.161499 2.845894 19 H 4.217614 2.955873 2.136063 3.093342 4.315847 6 7 8 9 10 6 C 0.000000 7 H 4.797870 0.000000 8 H 2.161118 4.700505 0.000000 9 H 3.402781 2.419512 2.476849 0.000000 10 C 4.301769 1.107617 4.641565 2.673202 0.000000 11 C 3.779178 4.031049 5.399496 4.725392 3.047128 12 H 2.150936 5.505780 4.300895 4.964427 4.700873 13 H 1.088340 5.863741 2.490451 4.301407 5.389976 14 H 4.100544 4.933561 5.890390 5.449650 3.877262 15 O 4.902208 3.614121 6.197656 4.961086 2.628579 16 S 5.341802 2.418715 6.140932 4.394532 1.821983 17 O 5.436529 2.898176 6.250112 4.711049 2.662080 18 H 4.143614 4.543234 5.845243 5.308994 3.709349 19 H 4.770800 1.772628 5.021886 3.020547 1.109841 11 12 13 14 15 11 C 0.000000 12 H 2.653158 0.000000 13 H 4.636049 2.477483 0.000000 14 H 1.111070 2.612458 4.818012 0.000000 15 O 1.427769 4.051639 5.857007 1.986136 0.000000 16 S 2.671341 5.049942 6.390631 3.548726 1.688188 17 O 3.066287 5.132796 6.418807 4.106038 2.582181 18 H 1.111516 2.809042 4.900632 1.813415 2.058148 19 H 3.512896 5.171740 5.834774 4.098666 2.914998 16 17 18 19 16 S 0.000000 17 O 1.463745 0.000000 18 H 3.017625 2.896575 0.000000 19 H 2.400685 3.571572 4.371594 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950861 -0.862805 -0.135582 2 6 0 -1.712068 -1.443857 0.128513 3 6 0 -0.555436 -0.649744 0.254856 4 6 0 -0.660038 0.743790 0.106610 5 6 0 -1.915328 1.320021 -0.156598 6 6 0 -3.054744 0.526251 -0.275306 7 1 0 0.772119 -2.340738 0.118463 8 1 0 -3.836857 -1.487974 -0.234932 9 1 0 -1.637473 -2.524580 0.237234 10 6 0 0.731088 -1.331752 0.573524 11 6 0 0.514976 1.681680 0.176654 12 1 0 -1.999637 2.400615 -0.269555 13 1 0 -4.021134 0.983664 -0.478649 14 1 0 0.337242 2.512203 0.892977 15 8 0 1.719132 1.101783 0.678900 16 16 0 2.198275 -0.388523 0.046926 17 8 0 2.190977 -0.332628 -1.415733 18 1 0 0.737228 2.102738 -0.827727 19 1 0 0.809701 -1.484302 1.670016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1398289 0.7398533 0.6183330 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2467307375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003189 0.001126 0.000000 Ang= -0.39 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) = -0.779968659019E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047448 -0.000004469 -0.000036286 2 6 0.000036342 0.000194277 0.000047729 3 6 -0.000074387 0.000023076 0.000104532 4 6 0.000179302 -0.000474785 0.000357634 5 6 -0.000007220 0.000052892 0.000024180 6 6 0.000021834 -0.000054686 -0.000028366 7 1 0.000023019 0.000008385 -0.000127826 8 1 0.000047399 0.000034693 0.000062468 9 1 -0.000002663 -0.000040750 -0.000043171 10 6 -0.000435323 -0.000132228 0.000056873 11 6 0.000209459 0.000340576 0.000199719 12 1 0.000006311 -0.000012603 -0.000161858 13 1 0.000047998 0.000008427 -0.000002072 14 1 0.000074846 0.000009145 0.000070522 15 8 -0.000400572 -0.000148465 -0.000130863 16 16 0.000223425 0.000266685 -0.000057921 17 8 0.000068105 -0.000065659 -0.000042358 18 1 -0.000058958 0.000029118 -0.000278196 19 1 -0.000006364 -0.000033628 -0.000014739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474785 RMS 0.000153908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289972 RMS 0.000088026 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 13 14 15 16 DE= -2.09D-05 DEPred=-1.37D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.5228D+00 4.3981D-01 Trust test= 1.53D+00 RLast= 1.47D-01 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00459 0.01209 0.01485 0.01733 Eigenvalues --- 0.02059 0.02096 0.02115 0.02152 0.02216 Eigenvalues --- 0.02856 0.04351 0.05541 0.06457 0.06757 Eigenvalues --- 0.07218 0.10545 0.11102 0.11986 0.12733 Eigenvalues --- 0.14547 0.15978 0.16001 0.16005 0.16012 Eigenvalues --- 0.19757 0.21232 0.22000 0.22726 0.23929 Eigenvalues --- 0.24614 0.25091 0.32507 0.32913 0.33205 Eigenvalues --- 0.33659 0.34177 0.34642 0.34943 0.34989 Eigenvalues --- 0.35026 0.35333 0.36927 0.38400 0.42248 Eigenvalues --- 0.44052 0.44795 0.45934 0.45994 0.55542 Eigenvalues --- 0.91190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.03900035D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73566 -0.76721 -0.32989 0.36489 -0.00345 Iteration 1 RMS(Cart)= 0.01060849 RMS(Int)= 0.00007357 Iteration 2 RMS(Cart)= 0.00008205 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00011 0.00018 -0.00027 -0.00009 2.63333 R2 2.64548 -0.00006 0.00010 -0.00030 -0.00021 2.64526 R3 2.05772 -0.00006 -0.00006 -0.00010 -0.00015 2.05756 R4 2.66202 -0.00018 -0.00016 -0.00007 -0.00023 2.66179 R5 2.05741 0.00002 0.00007 -0.00001 0.00006 2.05747 R6 2.65562 -0.00019 -0.00041 -0.00008 -0.00048 2.65515 R7 2.81679 -0.00027 0.00030 -0.00021 0.00008 2.81687 R8 2.65712 0.00002 0.00018 0.00000 0.00019 2.65730 R9 2.84415 0.00013 -0.00008 0.00030 0.00024 2.84439 R10 2.63373 -0.00006 0.00025 -0.00030 -0.00005 2.63368 R11 2.05932 0.00004 0.00020 -0.00008 0.00012 2.05945 R12 2.05666 -0.00004 -0.00001 -0.00009 -0.00010 2.05657 R13 2.09309 0.00002 0.00096 0.00017 0.00113 2.09422 R14 3.44305 0.00029 0.00038 -0.00023 0.00013 3.44318 R15 2.09729 -0.00002 0.00006 -0.00036 -0.00030 2.09700 R16 2.09962 0.00002 0.00044 -0.00032 0.00012 2.09974 R17 2.69809 -0.00029 -0.00073 -0.00037 -0.00108 2.69701 R18 2.10046 0.00026 0.00076 0.00025 0.00100 2.10146 R19 3.19021 0.00000 0.00063 -0.00086 -0.00023 3.18998 R20 2.76608 0.00006 0.00113 -0.00002 0.00111 2.76719 A1 2.09278 0.00000 -0.00002 0.00002 -0.00001 2.09277 A2 2.09579 -0.00003 -0.00020 -0.00009 -0.00029 2.09550 A3 2.09461 0.00003 0.00022 0.00007 0.00030 2.09491 A4 2.10812 0.00001 0.00004 0.00008 0.00013 2.10825 A5 2.08716 -0.00003 -0.00028 -0.00014 -0.00043 2.08673 A6 2.08790 0.00001 0.00024 0.00006 0.00030 2.08820 A7 2.08109 0.00004 0.00007 -0.00009 -0.00003 2.08106 A8 2.05999 0.00000 -0.00115 -0.00027 -0.00147 2.05853 A9 2.14184 -0.00005 0.00110 0.00042 0.00157 2.14342 A10 2.08585 -0.00001 0.00016 -0.00009 0.00004 2.08589 A11 2.15907 0.00024 0.00038 0.00065 0.00114 2.16021 A12 2.03792 -0.00023 -0.00064 -0.00051 -0.00122 2.03670 A13 2.10878 -0.00004 -0.00012 0.00008 -0.00003 2.10875 A14 2.08845 0.00005 0.00024 0.00008 0.00031 2.08876 A15 2.08596 -0.00001 -0.00011 -0.00016 -0.00028 2.08568 A16 2.08972 -0.00002 -0.00008 0.00001 -0.00007 2.08965 A17 2.09620 0.00003 0.00023 0.00006 0.00029 2.09649 A18 2.09726 -0.00002 -0.00015 -0.00007 -0.00022 2.09704 A19 1.94007 0.00004 -0.00223 -0.00020 -0.00243 1.93764 A20 1.97836 -0.00003 0.00302 -0.00002 0.00304 1.98140 A21 1.91266 -0.00003 -0.00078 0.00079 0.00001 1.91267 A22 1.89971 -0.00003 -0.00159 -0.00084 -0.00245 1.89727 A23 1.85258 0.00003 -0.00060 0.00053 -0.00007 1.85251 A24 1.87514 0.00002 0.00207 -0.00023 0.00183 1.87697 A25 1.95080 0.00010 0.00156 -0.00086 0.00066 1.95147 A26 2.00612 -0.00023 -0.00330 0.00040 -0.00275 2.00337 A27 1.92849 -0.00004 -0.00062 0.00055 -0.00011 1.92838 A28 1.78413 0.00003 -0.00035 -0.00020 -0.00059 1.78354 A29 1.90858 0.00000 0.00035 0.00008 0.00045 1.90903 A30 1.87872 0.00014 0.00254 -0.00001 0.00248 1.88120 A31 2.05582 0.00013 -0.00178 0.00132 -0.00036 2.05546 A32 1.69135 -0.00003 0.00121 0.00163 0.00290 1.69425 A33 1.88028 0.00005 -0.00101 -0.00013 -0.00112 1.87916 A34 1.91659 0.00001 -0.00197 0.00088 -0.00111 1.91548 D1 -0.00242 0.00002 -0.00067 0.00181 0.00114 -0.00128 D2 3.14047 0.00005 0.00126 0.00152 0.00277 -3.13995 D3 3.13733 0.00001 -0.00057 0.00107 0.00050 3.13784 D4 -0.00296 0.00004 0.00136 0.00078 0.00214 -0.00082 D5 0.00624 -0.00003 -0.00236 -0.00092 -0.00327 0.00296 D6 -3.13842 -0.00004 -0.00191 -0.00146 -0.00337 3.14139 D7 -3.13352 -0.00002 -0.00246 -0.00019 -0.00264 -3.13616 D8 0.00501 -0.00003 -0.00201 -0.00073 -0.00274 0.00227 D9 -0.00401 0.00002 0.00449 -0.00085 0.00363 -0.00038 D10 3.11373 0.00004 0.00513 0.00230 0.00742 3.12116 D11 3.13629 -0.00001 0.00256 -0.00057 0.00199 3.13828 D12 -0.02916 0.00001 0.00320 0.00259 0.00579 -0.02337 D13 0.00656 -0.00005 -0.00525 -0.00096 -0.00621 0.00035 D14 -3.10549 0.00002 -0.00164 -0.00317 -0.00481 -3.11030 D15 -3.11000 -0.00006 -0.00589 -0.00426 -0.01015 -3.12015 D16 0.06113 0.00000 -0.00228 -0.00648 -0.00875 0.05238 D17 0.57780 0.00005 0.01740 0.00249 0.01989 0.59769 D18 2.72422 0.00002 0.01583 0.00123 0.01706 2.74128 D19 -1.46448 0.00001 0.01993 0.00148 0.02142 -1.44306 D20 -2.58854 0.00007 0.01805 0.00576 0.02380 -2.56473 D21 -0.44211 0.00004 0.01648 0.00449 0.02097 -0.42114 D22 1.65238 0.00002 0.02057 0.00475 0.02533 1.67771 D23 -0.00280 0.00003 0.00230 0.00185 0.00415 0.00134 D24 3.13897 0.00010 0.00539 0.00103 0.00642 -3.13780 D25 3.11127 -0.00002 -0.00103 0.00393 0.00288 3.11415 D26 -0.03015 0.00005 0.00205 0.00311 0.00515 -0.02499 D27 -2.24006 0.00007 -0.01332 0.00746 -0.00587 -2.24593 D28 -0.21678 0.00003 -0.01486 0.00685 -0.00801 -0.22478 D29 1.91342 0.00002 -0.01441 0.00756 -0.00683 1.90659 D30 0.93032 0.00013 -0.00981 0.00529 -0.00453 0.92579 D31 2.95361 0.00009 -0.01136 0.00469 -0.00666 2.94694 D32 -1.19938 0.00008 -0.01090 0.00539 -0.00548 -1.20486 D33 -0.00364 0.00001 0.00154 -0.00091 0.00063 -0.00301 D34 3.14102 0.00001 0.00109 -0.00037 0.00073 -3.14144 D35 3.13778 -0.00006 -0.00154 -0.00009 -0.00164 3.13614 D36 -0.00075 -0.00006 -0.00199 0.00045 -0.00154 -0.00229 D37 0.82789 -0.00007 -0.01364 -0.00255 -0.01619 0.81170 D38 -1.15136 -0.00009 -0.01171 -0.00412 -0.01584 -1.16720 D39 2.99642 -0.00007 -0.01560 -0.00345 -0.01905 2.97737 D40 1.01717 -0.00008 -0.01367 -0.00502 -0.01870 0.99847 D41 -1.28783 -0.00003 -0.01603 -0.00337 -0.01940 -1.30723 D42 3.01611 -0.00004 -0.01410 -0.00495 -0.01906 2.99705 D43 0.82794 0.00001 0.01571 -0.00549 0.01023 0.83818 D44 2.94480 0.00003 0.01562 -0.00647 0.00918 2.95397 D45 -1.32894 0.00010 0.01684 -0.00647 0.01037 -1.31857 D46 -1.06789 -0.00004 -0.00221 0.00301 0.00072 -1.06717 D47 0.88163 0.00000 -0.00335 0.00383 0.00045 0.88208 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.052853 0.001800 NO RMS Displacement 0.010608 0.001200 NO Predicted change in Energy=-6.145477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795180 -1.056817 0.075939 2 6 0 -1.540518 -1.421561 0.560317 3 6 0 -0.472114 -0.503658 0.558621 4 6 0 -0.682324 0.793146 0.060368 5 6 0 -1.952251 1.150924 -0.426081 6 6 0 -3.003663 0.236138 -0.418308 7 1 0 1.008103 -2.027396 0.908283 8 1 0 -3.611783 -1.777000 0.079640 9 1 0 -1.384220 -2.429181 0.942003 10 6 0 0.835421 -0.952618 1.116059 11 6 0 0.394604 1.841202 -0.025621 12 1 0 -2.117333 2.154944 -0.816440 13 1 0 -3.982066 0.524637 -0.797603 14 1 0 0.077339 2.798392 0.441012 15 8 0 1.586881 1.534579 0.696426 16 16 0 2.257831 -0.000750 0.491106 17 8 0 2.395615 -0.293579 -0.937018 18 1 0 0.676836 2.023219 -1.085745 19 1 0 0.823739 -0.849991 2.220926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393498 0.000000 3 C 2.436308 1.408557 0.000000 4 C 2.808339 2.427215 1.405043 0.000000 5 C 2.415920 2.785710 2.428597 1.406184 0.000000 6 C 1.399813 2.417946 2.812548 2.434749 1.393685 7 H 4.012454 2.642648 2.152925 3.395875 4.543781 8 H 1.088816 2.155813 3.421746 3.897147 3.403313 9 H 2.150409 1.088766 2.164845 3.413697 3.874463 10 C 3.778091 2.484722 1.490621 2.542779 3.817617 11 C 4.310864 3.838442 2.567277 1.505187 2.478827 12 H 3.401650 3.875508 3.415509 2.163917 1.089812 13 H 2.161659 3.404819 3.900833 3.420016 2.156481 14 H 4.821543 4.521028 3.349518 2.177840 2.754131 15 O 5.128625 4.305568 2.900494 2.470543 3.732650 16 S 5.178857 4.055977 2.776703 3.075763 4.460087 17 O 5.343497 4.359759 3.241133 3.413130 4.609944 18 H 4.784456 4.415052 3.226319 2.161936 2.847482 19 H 4.211925 2.945169 2.135986 3.104212 4.326249 6 7 8 9 10 6 C 0.000000 7 H 4.793506 0.000000 8 H 2.161131 4.700287 0.000000 9 H 3.402494 2.426063 2.476095 0.000000 10 C 4.301858 1.108215 4.640194 2.671580 0.000000 11 C 3.778710 4.026737 5.399408 4.726170 3.050112 12 H 2.150792 5.498636 4.300759 4.964250 4.702154 13 H 1.088288 5.858730 2.490823 4.301171 5.390043 14 H 4.098310 4.936892 5.888500 5.451116 3.885930 15 O 4.899150 3.614905 6.194602 4.959753 2.631907 16 S 5.344761 2.417262 6.146279 4.400582 1.822051 17 O 5.449941 2.887291 6.270803 4.730610 2.661515 18 H 4.145504 4.526960 5.847396 5.308821 3.705225 19 H 4.774330 1.772936 5.011816 3.000760 1.109684 11 12 13 14 15 11 C 0.000000 12 H 2.652104 0.000000 13 H 4.635142 2.476991 0.000000 14 H 1.111133 2.609942 4.814862 0.000000 15 O 1.427198 4.049052 5.853655 1.985240 0.000000 16 S 2.670469 5.049629 6.393209 3.548556 1.688066 17 O 3.064633 5.135806 6.431464 4.102884 2.581540 18 H 1.112046 2.810206 4.902463 1.814187 2.059875 19 H 3.531806 5.187016 5.839253 4.127458 2.931325 16 17 18 19 16 S 0.000000 17 O 1.464333 0.000000 18 H 3.013711 2.888576 0.000000 19 H 2.402105 3.571134 4.383034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954474 -0.860520 -0.132223 2 6 0 -1.715999 -1.443397 0.129067 3 6 0 -0.557553 -0.651414 0.250718 4 6 0 -0.660650 0.742246 0.105011 5 6 0 -1.915158 1.320260 -0.158545 6 6 0 -3.055996 0.528270 -0.275162 7 1 0 0.770370 -2.337277 0.078752 8 1 0 -3.841739 -1.484394 -0.227411 9 1 0 -1.643247 -2.524287 0.237673 10 6 0 0.729328 -1.338454 0.557091 11 6 0 0.514459 1.680139 0.176162 12 1 0 -1.997609 2.400628 -0.275577 13 1 0 -4.021447 0.987120 -0.479447 14 1 0 0.335229 2.513138 0.889329 15 8 0 1.713746 1.098964 0.686888 16 16 0 2.199475 -0.387891 0.052148 17 8 0 2.205904 -0.323046 -1.410734 18 1 0 0.740758 2.097552 -0.829424 19 1 0 0.805128 -1.516353 1.649796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435013 0.7386624 0.6172533 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1969861050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001505 0.000601 0.000023 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) = -0.780058759383E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038624 -0.000082374 0.000022199 2 6 -0.000118941 0.000032422 -0.000022789 3 6 0.000200966 0.000100450 0.000011872 4 6 0.000001644 -0.000173266 0.000039366 5 6 -0.000052529 -0.000014155 -0.000024135 6 6 0.000000381 0.000071506 -0.000030977 7 1 0.000002102 0.000108518 -0.000034847 8 1 -0.000002951 0.000015466 0.000028778 9 1 0.000017442 -0.000022610 -0.000006599 10 6 -0.000383457 -0.000288833 0.000039330 11 6 0.000040714 0.000158807 0.000017838 12 1 0.000009585 0.000002871 -0.000025281 13 1 0.000001603 0.000000136 0.000014125 14 1 0.000006502 -0.000009873 -0.000010095 15 8 -0.000015253 -0.000177733 -0.000028648 16 16 0.000192428 0.000227443 -0.000346505 17 8 -0.000012631 0.000004663 0.000353569 18 1 -0.000027651 -0.000005153 0.000027200 19 1 0.000101421 0.000051716 -0.000024402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383457 RMS 0.000116481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346947 RMS 0.000052129 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 13 14 15 16 17 DE= -9.01D-06 DEPred=-6.15D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.5228D+00 2.2958D-01 Trust test= 1.47D+00 RLast= 7.65D-02 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00370 0.01217 0.01502 0.01723 Eigenvalues --- 0.02014 0.02068 0.02115 0.02129 0.02170 Eigenvalues --- 0.02765 0.04355 0.05552 0.06422 0.06728 Eigenvalues --- 0.07222 0.10433 0.10943 0.12001 0.12753 Eigenvalues --- 0.14468 0.15985 0.16000 0.16008 0.16012 Eigenvalues --- 0.19345 0.21288 0.22000 0.22618 0.23550 Eigenvalues --- 0.24245 0.24725 0.32526 0.32915 0.33069 Eigenvalues --- 0.33516 0.33902 0.34291 0.34853 0.34963 Eigenvalues --- 0.34993 0.35160 0.37396 0.38275 0.42115 Eigenvalues --- 0.44131 0.44774 0.45926 0.46186 0.54889 Eigenvalues --- 0.93976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.97692100D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30701 -0.30487 -0.09682 0.22650 -0.13183 Iteration 1 RMS(Cart)= 0.00300118 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00001683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 -0.00004 0.00001 -0.00006 -0.00005 2.63328 R2 2.64526 0.00005 -0.00004 0.00021 0.00016 2.64542 R3 2.05756 -0.00001 -0.00006 0.00003 -0.00003 2.05754 R4 2.66179 0.00007 -0.00002 0.00019 0.00017 2.66196 R5 2.05747 0.00002 0.00005 0.00002 0.00008 2.05755 R6 2.65515 -0.00007 -0.00011 -0.00022 -0.00032 2.65482 R7 2.81687 -0.00011 -0.00011 -0.00006 -0.00018 2.81669 R8 2.65730 0.00005 0.00010 0.00008 0.00018 2.65748 R9 2.84439 0.00007 0.00011 0.00006 0.00018 2.84457 R10 2.63368 -0.00003 0.00000 -0.00001 -0.00002 2.63367 R11 2.05945 0.00001 0.00006 -0.00002 0.00004 2.05948 R12 2.05657 -0.00001 -0.00004 0.00003 -0.00001 2.05655 R13 2.09422 -0.00010 0.00014 -0.00011 0.00003 2.09425 R14 3.44318 0.00020 0.00021 0.00054 0.00074 3.44392 R15 2.09700 -0.00002 -0.00009 -0.00005 -0.00014 2.09686 R16 2.09974 -0.00001 0.00006 -0.00010 -0.00004 2.09970 R17 2.69701 0.00001 -0.00038 0.00008 -0.00030 2.69672 R18 2.10146 -0.00003 0.00031 -0.00018 0.00013 2.10159 R19 3.18998 -0.00010 -0.00015 -0.00018 -0.00034 3.18964 R20 2.76719 -0.00035 0.00009 -0.00026 -0.00017 2.76702 A1 2.09277 -0.00001 -0.00001 -0.00004 -0.00005 2.09273 A2 2.09550 0.00001 -0.00009 0.00006 -0.00003 2.09547 A3 2.09491 0.00000 0.00009 -0.00002 0.00007 2.09498 A4 2.10825 0.00003 0.00005 0.00011 0.00016 2.10841 A5 2.08673 0.00000 -0.00013 0.00006 -0.00007 2.08666 A6 2.08820 -0.00003 0.00009 -0.00017 -0.00009 2.08811 A7 2.08106 -0.00003 -0.00003 -0.00015 -0.00018 2.08088 A8 2.05853 0.00001 -0.00014 -0.00022 -0.00040 2.05812 A9 2.14342 0.00003 0.00019 0.00036 0.00059 2.14401 A10 2.08589 0.00002 0.00001 0.00016 0.00016 2.08605 A11 2.16021 0.00001 0.00046 -0.00020 0.00031 2.16052 A12 2.03670 -0.00003 -0.00046 0.00004 -0.00046 2.03623 A13 2.10875 0.00001 0.00000 -0.00001 0.00000 2.10874 A14 2.08876 -0.00001 0.00011 -0.00011 0.00000 2.08876 A15 2.08568 0.00000 -0.00011 0.00012 0.00000 2.08568 A16 2.08965 -0.00002 -0.00002 -0.00007 -0.00009 2.08955 A17 2.09649 0.00001 0.00010 -0.00003 0.00007 2.09656 A18 2.09704 0.00001 -0.00008 0.00010 0.00002 2.09707 A19 1.93764 0.00002 -0.00029 -0.00027 -0.00058 1.93706 A20 1.98140 0.00001 0.00028 0.00053 0.00085 1.98225 A21 1.91267 0.00005 0.00033 0.00017 0.00050 1.91317 A22 1.89727 -0.00002 -0.00065 -0.00016 -0.00083 1.89644 A23 1.85251 0.00003 0.00019 0.00029 0.00049 1.85301 A24 1.87697 -0.00010 0.00014 -0.00059 -0.00045 1.87651 A25 1.95147 0.00001 0.00019 -0.00024 -0.00006 1.95140 A26 2.00337 -0.00004 -0.00043 -0.00024 -0.00060 2.00277 A27 1.92838 0.00000 -0.00022 0.00001 -0.00022 1.92816 A28 1.78354 0.00003 -0.00003 0.00017 0.00012 1.78366 A29 1.90903 -0.00001 0.00017 -0.00009 0.00009 1.90911 A30 1.88120 0.00001 0.00036 0.00041 0.00075 1.88195 A31 2.05546 0.00007 0.00088 -0.00024 0.00071 2.05617 A32 1.69425 -0.00005 0.00055 0.00013 0.00073 1.69498 A33 1.87916 -0.00003 -0.00022 -0.00021 -0.00043 1.87873 A34 1.91548 0.00004 0.00001 0.00028 0.00028 1.91577 D1 -0.00128 0.00001 0.00042 0.00041 0.00083 -0.00046 D2 -3.13995 0.00001 0.00086 0.00040 0.00126 -3.13868 D3 3.13784 0.00002 0.00068 0.00021 0.00089 3.13873 D4 -0.00082 0.00001 0.00113 0.00019 0.00132 0.00050 D5 0.00296 -0.00001 -0.00067 -0.00054 -0.00121 0.00175 D6 3.14139 0.00000 -0.00066 -0.00008 -0.00074 3.14065 D7 -3.13616 -0.00002 -0.00093 -0.00033 -0.00127 -3.13743 D8 0.00227 -0.00001 -0.00093 0.00012 -0.00081 0.00146 D9 -0.00038 0.00000 0.00063 0.00019 0.00082 0.00044 D10 3.12116 -0.00002 0.00161 -0.00027 0.00135 3.12251 D11 3.13828 0.00000 0.00019 0.00020 0.00038 3.13866 D12 -0.02337 -0.00002 0.00117 -0.00025 0.00092 -0.02246 D13 0.00035 -0.00001 -0.00141 -0.00065 -0.00206 -0.00171 D14 -3.11030 -0.00002 -0.00171 -0.00061 -0.00232 -3.11262 D15 -3.12015 0.00001 -0.00245 -0.00016 -0.00261 -3.12277 D16 0.05238 0.00000 -0.00274 -0.00013 -0.00287 0.04951 D17 0.59769 0.00003 0.00299 0.00304 0.00602 0.60371 D18 2.74128 0.00004 0.00211 0.00302 0.00511 2.74640 D19 -1.44306 -0.00005 0.00271 0.00274 0.00546 -1.43760 D20 -2.56473 0.00001 0.00401 0.00257 0.00657 -2.55816 D21 -0.42114 0.00002 0.00313 0.00254 0.00566 -0.41548 D22 1.67771 -0.00007 0.00373 0.00226 0.00600 1.68371 D23 0.00134 0.00002 0.00118 0.00052 0.00170 0.00305 D24 -3.13780 0.00001 0.00179 0.00030 0.00209 -3.13571 D25 3.11415 0.00003 0.00147 0.00048 0.00196 3.11611 D26 -0.02499 0.00002 0.00208 0.00026 0.00234 -0.02265 D27 -2.24593 0.00002 0.00199 -0.00237 -0.00039 -2.24632 D28 -0.22478 0.00003 0.00180 -0.00248 -0.00068 -0.22547 D29 1.90659 0.00002 0.00179 -0.00210 -0.00030 1.90630 D30 0.92579 0.00001 0.00170 -0.00234 -0.00065 0.92514 D31 2.94694 0.00002 0.00151 -0.00245 -0.00094 2.94600 D32 -1.20486 0.00001 0.00150 -0.00207 -0.00056 -1.20542 D33 -0.00301 -0.00001 -0.00013 0.00007 -0.00006 -0.00307 D34 -3.14144 -0.00002 -0.00014 -0.00038 -0.00052 3.14123 D35 3.13614 0.00000 -0.00074 0.00029 -0.00044 3.13570 D36 -0.00229 -0.00001 -0.00075 -0.00016 -0.00091 -0.00320 D37 0.81170 -0.00004 -0.00247 -0.00227 -0.00473 0.80697 D38 -1.16720 -0.00006 -0.00265 -0.00257 -0.00522 -1.17242 D39 2.97737 -0.00001 -0.00315 -0.00237 -0.00551 2.97186 D40 0.99847 -0.00003 -0.00333 -0.00267 -0.00600 0.99247 D41 -1.30723 -0.00003 -0.00318 -0.00241 -0.00559 -1.31282 D42 2.99705 -0.00005 -0.00336 -0.00271 -0.00607 2.99098 D43 0.83818 0.00001 -0.00125 0.00249 0.00125 0.83942 D44 2.95397 0.00002 -0.00126 0.00218 0.00093 2.95491 D45 -1.31857 0.00003 -0.00094 0.00232 0.00137 -1.31719 D46 -1.06717 0.00002 0.00134 -0.00007 0.00125 -1.06592 D47 0.88208 -0.00003 0.00134 -0.00017 0.00117 0.88325 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014672 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-8.867800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796148 -1.056001 0.078204 2 6 0 -1.541357 -1.420816 0.562111 3 6 0 -0.472242 -0.503611 0.558541 4 6 0 -0.682361 0.792819 0.059757 5 6 0 -1.952061 1.150412 -0.427692 6 6 0 -3.003965 0.236220 -0.418478 7 1 0 1.008997 -2.027418 0.900519 8 1 0 -3.613341 -1.775479 0.084209 9 1 0 -1.385299 -2.428215 0.944591 10 6 0 0.835531 -0.953887 1.114103 11 6 0 0.394107 1.841517 -0.025822 12 1 0 -2.116406 2.153703 -0.820290 13 1 0 -3.982251 0.524676 -0.798086 14 1 0 0.075741 2.798785 0.439850 15 8 0 1.585197 1.535542 0.698146 16 16 0 2.258466 0.001244 0.494201 17 8 0 2.401144 -0.291109 -0.933447 18 1 0 0.677118 2.022904 -1.085919 19 1 0 0.824049 -0.856653 2.219386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393469 0.000000 3 C 2.436473 1.408647 0.000000 4 C 2.808304 2.427017 1.404872 0.000000 5 C 2.415921 2.785606 2.428644 1.406278 0.000000 6 C 1.399898 2.417962 2.812745 2.434821 1.393676 7 H 4.012354 2.643254 2.152442 3.394306 4.542094 8 H 1.088801 2.155758 3.421862 3.897101 3.403341 9 H 2.150371 1.088806 2.164904 3.413519 3.874397 10 C 3.777911 2.484415 1.490526 2.542956 3.817837 11 C 4.310935 3.838555 2.567424 1.505282 2.478635 12 H 3.401696 3.875422 3.415519 2.164018 1.089832 13 H 2.161773 3.404855 3.901022 3.420098 2.156480 14 H 4.820572 4.520507 3.349655 2.177863 2.753497 15 O 5.128022 4.305101 2.900118 2.470019 3.732028 16 S 5.180729 4.057773 2.777730 3.076329 4.460831 17 O 5.349799 4.365346 3.244616 3.416045 4.613477 18 H 4.785229 4.415522 3.226229 2.161913 2.847295 19 H 4.210728 2.942785 2.136215 3.107093 4.329217 6 7 8 9 10 6 C 0.000000 7 H 4.792460 0.000000 8 H 2.161241 4.700621 0.000000 9 H 3.402535 2.428010 2.475983 0.000000 10 C 4.301963 1.108232 4.639845 2.671042 0.000000 11 C 3.778631 4.025525 5.399482 4.726373 3.050994 12 H 2.150803 5.496462 4.300860 4.964201 4.702438 13 H 1.088280 5.857559 2.491034 4.301238 5.390143 14 H 4.097323 4.937146 5.887248 5.450773 3.887730 15 O 4.898519 3.614920 6.193914 4.959431 2.632921 16 S 5.346155 2.416969 6.148411 4.402516 1.822443 17 O 5.455133 2.883795 6.277978 4.736180 2.661368 18 H 4.145852 4.523404 5.848499 5.309331 3.704925 19 H 4.775603 1.773219 5.009356 2.996019 1.109611 11 12 13 14 15 11 C 0.000000 12 H 2.651663 0.000000 13 H 4.634973 2.477014 0.000000 14 H 1.111112 2.609520 4.813664 0.000000 15 O 1.427040 4.048412 5.852951 1.985184 0.000000 16 S 2.670742 5.049799 6.394571 3.548729 1.687884 17 O 3.065954 5.137915 6.436735 4.103765 2.581573 18 H 1.112116 2.809172 4.902780 1.814281 2.060343 19 H 3.536373 5.191161 5.840696 4.133877 2.935322 16 17 18 19 16 S 0.000000 17 O 1.464243 0.000000 18 H 3.014058 2.889666 0.000000 19 H 2.402042 3.570354 4.386169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955684 -0.860213 -0.130857 2 6 0 -1.717116 -1.443354 0.129245 3 6 0 -0.558082 -0.651821 0.249251 4 6 0 -0.661085 0.741726 0.104055 5 6 0 -1.915463 1.320103 -0.159829 6 6 0 -3.056711 0.528547 -0.275269 7 1 0 0.770147 -2.335870 0.068161 8 1 0 -3.843365 -1.483790 -0.223914 9 1 0 -1.644588 -2.524302 0.237824 10 6 0 0.728768 -1.340022 0.552673 11 6 0 0.513754 1.680026 0.176315 12 1 0 -1.997355 2.400367 -0.278398 13 1 0 -4.022075 0.987663 -0.479325 14 1 0 0.333579 2.512887 0.889371 15 8 0 1.712119 1.098595 0.688469 16 16 0 2.200114 -0.387350 0.053819 17 8 0 2.211200 -0.321437 -1.408898 18 1 0 0.740596 2.097536 -0.829185 19 1 0 0.804412 -1.524111 1.644289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1446384 0.7381696 0.6168088 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1721630586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 0.000199 -0.000045 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) = -0.780072058756E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066128 -0.000040581 0.000024502 2 6 -0.000133446 -0.000004822 -0.000053902 3 6 0.000157390 0.000069828 0.000027086 4 6 -0.000035286 -0.000018821 -0.000043435 5 6 -0.000078237 -0.000070259 -0.000027420 6 6 0.000035244 0.000074419 0.000019519 7 1 -0.000002879 0.000077169 -0.000000123 8 1 -0.000005174 0.000013498 0.000004203 9 1 0.000012195 -0.000000962 0.000005705 10 6 -0.000210432 -0.000214923 0.000004707 11 6 -0.000036846 0.000025985 -0.000059970 12 1 0.000003921 0.000001543 0.000013802 13 1 0.000004388 -0.000010529 0.000006566 14 1 0.000011021 -0.000001663 -0.000008562 15 8 0.000075850 -0.000134074 0.000002702 16 16 0.000062860 0.000198079 -0.000264056 17 8 -0.000013753 0.000000463 0.000278057 18 1 0.000015027 -0.000004614 0.000088153 19 1 0.000072029 0.000040264 -0.000017536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278057 RMS 0.000085076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272540 RMS 0.000040481 Search for a local minimum. Step number 18 out of a maximum of 111 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 11 13 14 15 16 17 18 DE= -1.33D-06 DEPred=-8.87D-07 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.5228D+00 6.4268D-02 Trust test= 1.50D+00 RLast= 2.14D-02 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00338 0.01228 0.01506 0.01753 Eigenvalues --- 0.01945 0.02069 0.02115 0.02146 0.02166 Eigenvalues --- 0.02815 0.04364 0.05579 0.05681 0.06727 Eigenvalues --- 0.07227 0.09843 0.10976 0.11973 0.12960 Eigenvalues --- 0.14145 0.15995 0.16000 0.16003 0.16033 Eigenvalues --- 0.19020 0.21296 0.21999 0.22258 0.22868 Eigenvalues --- 0.24410 0.25065 0.32398 0.32732 0.32981 Eigenvalues --- 0.33219 0.33705 0.34487 0.34872 0.34966 Eigenvalues --- 0.34995 0.35156 0.37086 0.38288 0.42303 Eigenvalues --- 0.44502 0.44895 0.45923 0.46272 0.54957 Eigenvalues --- 0.88802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.86024280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96385 -1.06651 0.00759 0.15703 -0.06195 Iteration 1 RMS(Cart)= 0.00350615 RMS(Int)= 0.00002389 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00002289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00007 -0.00007 -0.00018 -0.00025 2.63302 R2 2.64542 0.00001 0.00015 -0.00002 0.00014 2.64557 R3 2.05754 -0.00001 0.00001 -0.00003 -0.00002 2.05751 R4 2.66196 0.00006 0.00020 0.00011 0.00031 2.66227 R5 2.05755 0.00000 0.00003 0.00001 0.00004 2.05759 R6 2.65482 -0.00001 -0.00022 -0.00001 -0.00025 2.65458 R7 2.81669 -0.00005 -0.00008 -0.00003 -0.00010 2.81658 R8 2.65748 0.00002 0.00010 0.00007 0.00017 2.65765 R9 2.84457 0.00003 0.00013 0.00004 0.00016 2.84473 R10 2.63367 -0.00007 -0.00004 -0.00019 -0.00023 2.63344 R11 2.05948 0.00000 -0.00002 0.00000 -0.00002 2.05947 R12 2.05655 -0.00001 0.00001 -0.00004 -0.00003 2.05652 R13 2.09425 -0.00008 -0.00004 -0.00005 -0.00009 2.09417 R14 3.44392 0.00010 0.00038 0.00027 0.00067 3.44458 R15 2.09686 -0.00001 -0.00011 0.00001 -0.00010 2.09676 R16 2.09970 -0.00001 -0.00013 0.00006 -0.00007 2.09963 R17 2.69672 0.00004 -0.00003 -0.00010 -0.00014 2.69658 R18 2.10159 -0.00008 -0.00009 -0.00009 -0.00018 2.10141 R19 3.18964 -0.00012 -0.00032 -0.00007 -0.00038 3.18926 R20 2.76702 -0.00027 -0.00023 -0.00013 -0.00036 2.76665 A1 2.09273 0.00000 -0.00004 0.00004 0.00000 2.09273 A2 2.09547 0.00001 0.00003 0.00006 0.00009 2.09556 A3 2.09498 -0.00001 0.00000 -0.00009 -0.00009 2.09489 A4 2.10841 0.00001 0.00013 0.00002 0.00014 2.10855 A5 2.08666 0.00001 0.00001 0.00004 0.00005 2.08671 A6 2.08811 -0.00002 -0.00014 -0.00006 -0.00020 2.08792 A7 2.08088 -0.00003 -0.00017 -0.00010 -0.00026 2.08062 A8 2.05812 0.00000 -0.00033 -0.00021 -0.00049 2.05764 A9 2.14401 0.00003 0.00051 0.00031 0.00075 2.14476 A10 2.08605 0.00000 0.00013 0.00003 0.00018 2.08623 A11 2.16052 -0.00004 0.00003 -0.00013 -0.00019 2.16033 A12 2.03623 0.00004 -0.00015 0.00010 0.00002 2.03625 A13 2.10874 0.00001 0.00001 -0.00002 -0.00002 2.10873 A14 2.08876 -0.00001 -0.00008 -0.00001 -0.00009 2.08867 A15 2.08568 0.00000 0.00007 0.00003 0.00010 2.08578 A16 2.08955 0.00000 -0.00007 0.00002 -0.00005 2.08951 A17 2.09656 -0.00001 0.00000 -0.00007 -0.00008 2.09648 A18 2.09707 0.00001 0.00008 0.00005 0.00012 2.09719 A19 1.93706 0.00002 -0.00036 -0.00004 -0.00038 1.93668 A20 1.98225 0.00000 0.00067 0.00037 0.00097 1.98323 A21 1.91317 0.00004 0.00033 -0.00006 0.00028 1.91345 A22 1.89644 0.00000 -0.00047 -0.00009 -0.00053 1.89591 A23 1.85301 0.00001 0.00040 0.00010 0.00050 1.85350 A24 1.87651 -0.00007 -0.00059 -0.00030 -0.00088 1.87563 A25 1.95140 0.00000 -0.00037 0.00042 0.00008 1.95149 A26 2.00277 0.00001 -0.00013 -0.00050 -0.00073 2.00205 A27 1.92816 0.00003 0.00002 0.00015 0.00019 1.92835 A28 1.78366 0.00000 0.00016 -0.00019 0.00001 1.78366 A29 1.90911 -0.00001 -0.00005 0.00006 0.00000 1.90911 A30 1.88195 -0.00004 0.00040 0.00004 0.00047 1.88242 A31 2.05617 0.00002 0.00014 -0.00032 -0.00025 2.05592 A32 1.69498 -0.00001 0.00055 0.00013 0.00061 1.69559 A33 1.87873 -0.00003 -0.00029 -0.00014 -0.00043 1.87830 A34 1.91577 0.00004 0.00026 0.00016 0.00044 1.91621 D1 -0.00046 0.00000 0.00066 -0.00036 0.00030 -0.00016 D2 -3.13868 -0.00001 0.00064 -0.00037 0.00027 -3.13841 D3 3.13873 0.00001 0.00054 0.00006 0.00060 3.13933 D4 0.00050 0.00000 0.00052 0.00005 0.00057 0.00107 D5 0.00175 0.00001 -0.00069 0.00053 -0.00016 0.00159 D6 3.14065 0.00000 -0.00030 0.00001 -0.00028 3.14036 D7 -3.13743 0.00000 -0.00057 0.00011 -0.00046 -3.13789 D8 0.00146 0.00000 -0.00018 -0.00041 -0.00058 0.00088 D9 0.00044 -0.00001 0.00015 -0.00010 0.00005 0.00049 D10 3.12251 -0.00002 0.00023 -0.00003 0.00020 3.12271 D11 3.13866 0.00000 0.00017 -0.00008 0.00008 3.13875 D12 -0.02246 -0.00001 0.00025 -0.00001 0.00023 -0.02222 D13 -0.00171 0.00001 -0.00091 0.00038 -0.00053 -0.00224 D14 -3.11262 -0.00001 -0.00157 0.00054 -0.00102 -3.11364 D15 -3.12277 0.00002 -0.00099 0.00031 -0.00067 -3.12344 D16 0.04951 0.00000 -0.00164 0.00048 -0.00116 0.04834 D17 0.60371 0.00001 0.00416 0.00196 0.00613 0.60984 D18 2.74640 0.00003 0.00376 0.00209 0.00586 2.75226 D19 -1.43760 -0.00004 0.00369 0.00190 0.00558 -1.43202 D20 -2.55816 0.00000 0.00423 0.00203 0.00628 -2.55189 D21 -0.41548 0.00002 0.00384 0.00215 0.00600 -0.40947 D22 1.68371 -0.00005 0.00376 0.00197 0.00573 1.68943 D23 0.00305 0.00001 0.00089 -0.00021 0.00067 0.00372 D24 -3.13571 -0.00001 0.00059 -0.00009 0.00050 -3.13521 D25 3.11611 0.00002 0.00150 -0.00037 0.00113 3.11723 D26 -0.02265 0.00000 0.00120 -0.00024 0.00095 -0.02170 D27 -2.24632 0.00001 -0.00105 -0.00285 -0.00389 -2.25021 D28 -0.22547 0.00002 -0.00119 -0.00313 -0.00431 -0.22978 D29 1.90630 0.00000 -0.00074 -0.00332 -0.00408 1.90221 D30 0.92514 -0.00001 -0.00169 -0.00269 -0.00437 0.92077 D31 2.94600 0.00000 -0.00183 -0.00297 -0.00479 2.94121 D32 -1.20542 -0.00002 -0.00138 -0.00316 -0.00456 -1.20998 D33 -0.00307 -0.00001 -0.00008 -0.00024 -0.00033 -0.00339 D34 3.14123 -0.00001 -0.00047 0.00027 -0.00020 3.14102 D35 3.13570 0.00001 0.00022 -0.00037 -0.00015 3.13554 D36 -0.00320 0.00001 -0.00017 0.00015 -0.00003 -0.00323 D37 0.80697 -0.00001 -0.00311 -0.00204 -0.00516 0.80181 D38 -1.17242 -0.00004 -0.00354 -0.00223 -0.00577 -1.17819 D39 2.97186 0.00001 -0.00346 -0.00190 -0.00537 2.96649 D40 0.99247 -0.00002 -0.00389 -0.00209 -0.00598 0.98649 D41 -1.31282 -0.00001 -0.00353 -0.00198 -0.00551 -1.31833 D42 2.99098 -0.00004 -0.00396 -0.00217 -0.00612 2.98486 D43 0.83942 0.00001 0.00152 0.00299 0.00449 0.84392 D44 2.95491 0.00002 0.00111 0.00312 0.00421 2.95912 D45 -1.31719 -0.00001 0.00129 0.00311 0.00440 -1.31280 D46 -1.06592 0.00001 0.00055 -0.00053 0.00007 -1.06585 D47 0.88325 -0.00002 0.00055 -0.00057 -0.00001 0.88324 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014667 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-3.945039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797121 -1.055327 0.080109 2 6 0 -1.542078 -1.420393 0.562787 3 6 0 -0.472351 -0.503657 0.557717 4 6 0 -0.682637 0.792487 0.058626 5 6 0 -1.952611 1.150288 -0.428208 6 6 0 -3.004864 0.236703 -0.417310 7 1 0 1.010164 -2.027260 0.892758 8 1 0 -3.614796 -1.774222 0.087809 9 1 0 -1.385967 -2.427674 0.945616 10 6 0 0.835492 -0.955114 1.112006 11 6 0 0.393992 1.841105 -0.027393 12 1 0 -2.116703 2.153357 -0.821451 13 1 0 -3.983385 0.525214 -0.796220 14 1 0 0.074419 2.799756 0.434508 15 8 0 1.582571 1.536842 0.701265 16 16 0 2.259113 0.004006 0.498840 17 8 0 2.408285 -0.287498 -0.928121 18 1 0 0.679953 2.019283 -1.087142 19 1 0 0.823442 -0.863264 2.217689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393335 0.000000 3 C 2.436597 1.408810 0.000000 4 C 2.808188 2.426861 1.404742 0.000000 5 C 2.415848 2.785499 2.428735 1.406366 0.000000 6 C 1.399973 2.417912 2.812905 2.434780 1.393554 7 H 4.012539 2.644070 2.152085 3.392981 4.540903 8 H 1.088789 2.155680 3.422004 3.896974 3.403217 9 H 2.150301 1.088827 2.164949 3.413336 3.874311 10 C 3.777662 2.484143 1.490471 2.543312 3.818180 11 C 4.310925 3.838495 2.567257 1.505367 2.478796 12 H 3.401681 3.875306 3.415512 2.164036 1.089823 13 H 2.161778 3.404742 3.901164 3.420107 2.156430 14 H 4.820062 4.520970 3.350622 2.177969 2.752067 15 O 5.127073 4.304398 2.899473 2.469456 3.731306 16 S 5.182956 4.059810 2.778864 3.077236 4.462287 17 O 5.357457 4.371685 3.248462 3.419625 4.618935 18 H 4.785995 4.414867 3.224684 2.162051 2.849516 19 H 4.208873 2.940200 2.136329 3.109877 4.331470 6 7 8 9 10 6 C 0.000000 7 H 4.791895 0.000000 8 H 2.161245 4.701300 0.000000 9 H 3.402543 2.429932 2.475987 0.000000 10 C 4.302043 1.108186 4.639502 2.670393 0.000000 11 C 3.778673 4.023754 5.399467 4.726254 3.051556 12 H 2.150750 5.494849 4.300804 4.964106 4.702798 13 H 1.088262 5.856902 2.490938 4.301177 5.390202 14 H 4.095952 4.938187 5.886576 5.451603 3.890666 15 O 4.897564 3.614851 6.192907 4.958761 2.633758 16 S 5.348172 2.416835 6.150923 4.404462 1.822795 17 O 5.462408 2.880472 6.286491 4.742109 2.661110 18 H 4.147788 4.517029 5.849449 5.308065 3.702361 19 H 4.775885 1.773470 5.006415 2.991160 1.109557 11 12 13 14 15 11 C 0.000000 12 H 2.651720 0.000000 13 H 4.635093 2.477092 0.000000 14 H 1.111076 2.606968 4.811860 0.000000 15 O 1.426968 4.047639 5.851983 1.985102 0.000000 16 S 2.670306 5.050807 6.396688 3.548696 1.687683 17 O 3.065883 5.142438 6.444481 4.103026 2.581650 18 H 1.112020 2.812446 4.905466 1.814174 2.060550 19 H 3.540965 5.194308 5.840985 4.142280 2.938764 16 17 18 19 16 S 0.000000 17 O 1.464051 0.000000 18 H 3.011715 2.886807 0.000000 19 H 2.401615 3.569224 4.387662 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957001 -0.860071 -0.129721 2 6 0 -1.718251 -1.443438 0.128281 3 6 0 -0.558657 -0.652206 0.246769 4 6 0 -0.661814 0.741261 0.102174 5 6 0 -1.916446 1.319983 -0.160207 6 6 0 -3.057965 0.528788 -0.273949 7 1 0 0.770172 -2.334406 0.057329 8 1 0 -3.845065 -1.483339 -0.221045 9 1 0 -1.645684 -2.524443 0.236483 10 6 0 0.728098 -1.341535 0.547751 11 6 0 0.513248 1.679437 0.174169 12 1 0 -1.998108 2.400259 -0.278737 13 1 0 -4.023542 0.988015 -0.476646 14 1 0 0.332089 2.514235 0.884650 15 8 0 1.709771 1.098254 0.690691 16 16 0 2.200924 -0.386577 0.056405 17 8 0 2.218068 -0.319625 -1.406014 18 1 0 0.742366 2.094150 -0.831867 19 1 0 0.803003 -1.531587 1.638341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1467062 0.7375512 0.6162367 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1490646320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000270 0.000259 -0.000078 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) = -0.780079514957E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020108 -0.000014432 0.000028280 2 6 -0.000045747 -0.000016877 -0.000026402 3 6 0.000075428 0.000012868 0.000014521 4 6 -0.000005395 0.000073192 -0.000052549 5 6 -0.000021596 -0.000045993 -0.000004036 6 6 0.000010914 0.000030947 -0.000004289 7 1 -0.000003941 0.000035220 0.000014071 8 1 -0.000007110 0.000001399 -0.000009332 9 1 0.000006677 0.000004003 0.000006822 10 6 -0.000073476 -0.000095139 -0.000024570 11 6 -0.000114854 -0.000025438 -0.000054717 12 1 0.000001267 0.000008513 0.000017660 13 1 -0.000005280 -0.000004113 0.000006148 14 1 0.000003384 0.000011524 -0.000005252 15 8 0.000112710 -0.000095759 0.000001521 16 16 0.000006251 0.000110013 -0.000055532 17 8 -0.000009315 -0.000002353 0.000093593 18 1 0.000020353 0.000001202 0.000052142 19 1 0.000029621 0.000011224 0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114854 RMS 0.000043269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091702 RMS 0.000020679 Search for a local minimum. Step number 19 out of a maximum of 111 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 11 14 15 16 17 18 19 DE= -7.46D-07 DEPred=-3.95D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.43D-02 DXMaxT set to 9.05D-01 ITU= 0 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00350 0.01217 0.01494 0.01715 Eigenvalues --- 0.02047 0.02095 0.02116 0.02151 0.02203 Eigenvalues --- 0.02835 0.04205 0.04789 0.05642 0.06734 Eigenvalues --- 0.07232 0.09772 0.11021 0.11704 0.12729 Eigenvalues --- 0.13774 0.15868 0.16001 0.16003 0.16018 Eigenvalues --- 0.18931 0.20779 0.22001 0.22201 0.22754 Eigenvalues --- 0.24332 0.25147 0.31588 0.32647 0.32973 Eigenvalues --- 0.33218 0.33644 0.34392 0.34888 0.34969 Eigenvalues --- 0.34997 0.35164 0.35959 0.38478 0.42084 Eigenvalues --- 0.43649 0.45389 0.45581 0.45961 0.55183 Eigenvalues --- 0.82948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.84825038D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56744 -0.50658 -0.14739 0.10540 -0.01888 Iteration 1 RMS(Cart)= 0.00228563 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 -0.00002 -0.00013 -0.00001 -0.00014 2.63288 R2 2.64557 0.00001 0.00011 0.00002 0.00013 2.64569 R3 2.05751 0.00000 0.00000 0.00002 0.00001 2.05753 R4 2.66227 0.00003 0.00021 0.00002 0.00023 2.66249 R5 2.05759 0.00000 0.00002 -0.00001 0.00002 2.05760 R6 2.65458 0.00003 -0.00012 0.00006 -0.00007 2.65451 R7 2.81658 -0.00001 -0.00005 -0.00002 -0.00007 2.81651 R8 2.65765 0.00000 0.00009 -0.00002 0.00007 2.65772 R9 2.84473 -0.00003 0.00007 -0.00016 -0.00009 2.84464 R10 2.63344 -0.00002 -0.00012 -0.00001 -0.00012 2.63331 R11 2.05947 0.00000 -0.00002 0.00002 0.00000 2.05947 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09417 -0.00004 -0.00010 0.00001 -0.00010 2.09407 R14 3.44458 0.00003 0.00037 -0.00001 0.00036 3.44495 R15 2.09676 0.00000 -0.00004 0.00002 -0.00001 2.09675 R16 2.09963 0.00001 -0.00004 0.00003 -0.00001 2.09962 R17 2.69658 0.00008 -0.00002 0.00017 0.00016 2.69673 R18 2.10141 -0.00004 -0.00017 -0.00001 -0.00018 2.10124 R19 3.18926 -0.00008 -0.00020 -0.00015 -0.00034 3.18891 R20 2.76665 -0.00009 -0.00027 0.00002 -0.00025 2.76641 A1 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A2 2.09556 0.00001 0.00007 0.00004 0.00011 2.09567 A3 2.09489 -0.00001 -0.00007 -0.00004 -0.00010 2.09479 A4 2.10855 0.00001 0.00008 0.00001 0.00009 2.10864 A5 2.08671 0.00001 0.00006 0.00003 0.00008 2.08679 A6 2.08792 -0.00001 -0.00013 -0.00004 -0.00017 2.08774 A7 2.08062 -0.00001 -0.00016 0.00000 -0.00016 2.08046 A8 2.05764 -0.00001 -0.00022 -0.00018 -0.00039 2.05724 A9 2.14476 0.00003 0.00037 0.00018 0.00055 2.14531 A10 2.08623 -0.00001 0.00011 -0.00003 0.00008 2.08631 A11 2.16033 -0.00003 -0.00019 0.00000 -0.00019 2.16014 A12 2.03625 0.00004 0.00009 0.00003 0.00012 2.03637 A13 2.10873 0.00001 -0.00001 0.00004 0.00003 2.10876 A14 2.08867 -0.00001 -0.00007 -0.00006 -0.00013 2.08855 A15 2.08578 0.00000 0.00008 0.00001 0.00010 2.08588 A16 2.08951 0.00000 -0.00003 -0.00001 -0.00004 2.08947 A17 2.09648 -0.00001 -0.00006 -0.00002 -0.00008 2.09640 A18 2.09719 0.00001 0.00009 0.00003 0.00012 2.09731 A19 1.93668 0.00001 -0.00012 -0.00005 -0.00017 1.93651 A20 1.98323 0.00000 0.00046 0.00020 0.00066 1.98389 A21 1.91345 0.00001 0.00015 -0.00003 0.00012 1.91357 A22 1.89591 0.00001 -0.00020 -0.00006 -0.00026 1.89565 A23 1.85350 0.00000 0.00029 -0.00009 0.00020 1.85370 A24 1.87563 -0.00003 -0.00061 0.00001 -0.00060 1.87503 A25 1.95149 0.00001 0.00001 0.00007 0.00008 1.95157 A26 2.00205 0.00001 -0.00030 -0.00002 -0.00033 2.00172 A27 1.92835 0.00003 0.00010 0.00014 0.00024 1.92859 A28 1.78366 0.00000 0.00006 -0.00006 0.00000 1.78367 A29 1.90911 -0.00001 -0.00003 -0.00001 -0.00004 1.90907 A30 1.88242 -0.00003 0.00016 -0.00013 0.00003 1.88245 A31 2.05592 0.00002 -0.00018 0.00022 0.00004 2.05595 A32 1.69559 0.00000 0.00020 0.00035 0.00054 1.69614 A33 1.87830 -0.00002 -0.00022 -0.00012 -0.00034 1.87796 A34 1.91621 0.00001 0.00027 -0.00006 0.00021 1.91642 D1 -0.00016 0.00000 0.00008 0.00008 0.00017 0.00001 D2 -3.13841 -0.00001 -0.00002 -0.00003 -0.00005 -3.13846 D3 3.13933 0.00000 0.00033 -0.00019 0.00013 3.13946 D4 0.00107 -0.00001 0.00023 -0.00031 -0.00008 0.00099 D5 0.00159 0.00000 0.00007 -0.00011 -0.00005 0.00155 D6 3.14036 0.00001 0.00005 0.00006 0.00011 3.14048 D7 -3.13789 0.00000 -0.00018 0.00016 -0.00001 -3.13790 D8 0.00088 0.00000 -0.00019 0.00034 0.00015 0.00103 D9 0.00049 -0.00001 -0.00011 -0.00010 -0.00021 0.00028 D10 3.12271 -0.00001 -0.00032 -0.00005 -0.00038 3.12233 D11 3.13875 0.00000 -0.00001 0.00002 0.00001 3.13875 D12 -0.02222 -0.00001 -0.00022 0.00006 -0.00016 -0.02238 D13 -0.00224 0.00001 -0.00001 0.00014 0.00013 -0.00211 D14 -3.11364 0.00000 -0.00040 0.00016 -0.00024 -3.11388 D15 -3.12344 0.00002 0.00022 0.00009 0.00031 -3.12313 D16 0.04834 0.00001 -0.00017 0.00012 -0.00005 0.04829 D17 0.60984 0.00000 0.00280 0.00084 0.00364 0.61349 D18 2.75226 0.00002 0.00279 0.00087 0.00366 2.75592 D19 -1.43202 -0.00001 0.00242 0.00099 0.00342 -1.42860 D20 -2.55189 -0.00001 0.00258 0.00088 0.00346 -2.54843 D21 -0.40947 0.00001 0.00256 0.00092 0.00348 -0.40599 D22 1.68943 -0.00002 0.00220 0.00104 0.00324 1.69267 D23 0.00372 0.00000 0.00016 -0.00017 -0.00001 0.00371 D24 -3.13521 -0.00001 -0.00006 -0.00026 -0.00032 -3.13553 D25 3.11723 0.00001 0.00052 -0.00019 0.00033 3.11756 D26 -0.02170 -0.00001 0.00030 -0.00028 0.00002 -0.02168 D27 -2.25021 0.00000 -0.00227 -0.00060 -0.00287 -2.25308 D28 -0.22978 0.00001 -0.00238 -0.00065 -0.00303 -0.23281 D29 1.90221 -0.00001 -0.00231 -0.00073 -0.00304 1.89918 D30 0.92077 -0.00001 -0.00266 -0.00057 -0.00323 0.91755 D31 2.94121 0.00000 -0.00277 -0.00062 -0.00339 2.93782 D32 -1.20998 -0.00002 -0.00269 -0.00070 -0.00340 -1.21338 D33 -0.00339 0.00000 -0.00019 0.00016 -0.00003 -0.00343 D34 3.14102 -0.00001 -0.00017 -0.00002 -0.00019 3.14083 D35 3.13554 0.00001 0.00003 0.00024 0.00028 3.13582 D36 -0.00323 0.00001 0.00005 0.00007 0.00012 -0.00311 D37 0.80181 -0.00001 -0.00230 -0.00122 -0.00352 0.79829 D38 -1.17819 -0.00002 -0.00261 -0.00126 -0.00387 -1.18206 D39 2.96649 0.00000 -0.00228 -0.00119 -0.00347 2.96302 D40 0.98649 0.00000 -0.00259 -0.00123 -0.00382 0.98267 D41 -1.31833 -0.00001 -0.00235 -0.00132 -0.00367 -1.32200 D42 2.98486 -0.00001 -0.00267 -0.00136 -0.00402 2.98084 D43 0.84392 0.00000 0.00237 0.00011 0.00248 0.84639 D44 2.95912 0.00001 0.00227 0.00014 0.00241 2.96152 D45 -1.31280 -0.00002 0.00233 0.00004 0.00237 -1.31043 D46 -1.06585 0.00002 -0.00007 0.00074 0.00068 -1.06518 D47 0.88324 -0.00001 -0.00014 0.00074 0.00060 0.88384 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009629 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-1.872274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797697 -1.054989 0.081129 2 6 0 -1.542399 -1.420223 0.562797 3 6 0 -0.472368 -0.503663 0.556935 4 6 0 -0.682866 0.792375 0.057762 5 6 0 -1.953171 1.150365 -0.428181 6 6 0 -3.005580 0.237072 -0.416343 7 1 0 1.010866 -2.027095 0.888323 8 1 0 -3.615588 -1.773642 0.089541 9 1 0 -1.386108 -2.427452 0.945715 10 6 0 0.835389 -0.955793 1.110778 11 6 0 0.393887 1.840754 -0.028777 12 1 0 -2.117299 2.153524 -0.821178 13 1 0 -3.984410 0.525688 -0.794373 14 1 0 0.073672 2.800436 0.430520 15 8 0 1.581086 1.537712 0.702795 16 16 0 2.259607 0.005713 0.502180 17 8 0 2.413381 -0.285696 -0.924178 18 1 0 0.681833 2.016684 -1.088266 19 1 0 0.822684 -0.867140 2.216707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.436700 1.408930 0.000000 4 C 2.808169 2.426819 1.404705 0.000000 5 C 2.415824 2.785443 2.428793 1.406404 0.000000 6 C 1.400041 2.417900 2.813027 2.434777 1.393488 7 H 4.012693 2.644509 2.151894 3.392340 4.540369 8 H 1.088797 2.155687 3.422154 3.896962 3.403157 9 H 2.150290 1.088836 2.164957 3.413254 3.874265 10 C 3.777477 2.483919 1.490434 2.543626 3.818424 11 C 4.310872 3.838377 2.567050 1.505318 2.478879 12 H 3.401714 3.875251 3.415499 2.163992 1.089823 13 H 2.161789 3.404688 3.901286 3.420154 2.156444 14 H 4.819869 4.521410 3.351299 2.177982 2.751035 15 O 5.126628 4.304085 2.899166 2.469225 3.730967 16 S 5.184467 4.061062 2.779595 3.078066 4.463552 17 O 5.362629 4.375665 3.250962 3.422453 4.623317 18 H 4.786418 4.414245 3.223510 2.162109 2.851222 19 H 4.207510 2.938527 2.136380 3.111545 4.332566 6 7 8 9 10 6 C 0.000000 7 H 4.791706 0.000000 8 H 2.161249 4.701741 0.000000 9 H 3.402584 2.430857 2.476103 0.000000 10 C 4.302100 1.108136 4.639289 2.669845 0.000000 11 C 3.778675 4.022684 5.399421 4.726056 3.051915 12 H 2.150750 5.494123 4.300803 4.964061 4.703050 13 H 1.088262 5.856701 2.490833 4.301177 5.390255 14 H 4.095095 4.938923 5.886348 5.452265 3.892585 15 O 4.897105 3.614888 6.192460 4.958405 2.634404 16 S 5.349711 2.416768 6.152584 4.405480 1.822987 17 O 5.467753 2.878311 6.292065 4.745496 2.660852 18 H 4.149159 4.513016 5.849925 5.306959 3.700675 19 H 4.775755 1.773559 5.004482 2.988103 1.109550 11 12 13 14 15 11 C 0.000000 12 H 2.651751 0.000000 13 H 4.635194 2.477231 0.000000 14 H 1.111072 2.604918 4.810704 0.000000 15 O 1.427051 4.047193 5.851534 1.985170 0.000000 16 S 2.670244 5.051899 6.398373 3.548792 1.687501 17 O 3.066250 5.146598 6.450343 4.102884 2.581584 18 H 1.111927 2.815174 4.907470 1.814067 2.060576 19 H 3.543834 5.195831 5.840781 4.147601 2.941159 16 17 18 19 16 S 0.000000 17 O 1.463920 0.000000 18 H 3.010464 2.885505 0.000000 19 H 2.401297 3.568411 4.388523 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957799 -0.860259 -0.129077 2 6 0 -1.718799 -1.443588 0.127397 3 6 0 -0.558978 -0.652343 0.245005 4 6 0 -0.662451 0.741103 0.100782 5 6 0 -1.917416 1.319843 -0.160171 6 6 0 -3.058990 0.528696 -0.272881 7 1 0 0.770345 -2.333406 0.051164 8 1 0 -3.846001 -1.483460 -0.219606 9 1 0 -1.645972 -2.524611 0.235328 10 6 0 0.727689 -1.342243 0.544867 11 6 0 0.512654 1.679191 0.172202 12 1 0 -1.999158 2.400180 -0.278083 13 1 0 -4.024869 0.987854 -0.474292 14 1 0 0.330933 2.515471 0.880788 15 8 0 1.708295 1.098453 0.691490 16 16 0 2.201525 -0.385987 0.058385 17 8 0 2.222919 -0.319045 -1.403847 18 1 0 0.743249 2.091820 -0.834249 19 1 0 0.801895 -1.535715 1.634896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481214 0.7371134 0.6158044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1303769124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000177 -0.000083 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082015948E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000893 0.000009925 -0.000003037 2 6 0.000007726 0.000000291 -0.000000724 3 6 -0.000001511 -0.000017707 0.000002158 4 6 0.000010858 0.000046495 -0.000021547 5 6 0.000000041 -0.000023972 0.000006831 6 6 -0.000001204 -0.000005117 0.000006965 7 1 -0.000002027 0.000002073 0.000012083 8 1 -0.000000687 -0.000000369 -0.000005827 9 1 -0.000001098 0.000002915 0.000002183 10 6 0.000006792 -0.000003239 -0.000024403 11 6 -0.000068426 -0.000025144 -0.000016287 12 1 -0.000003329 0.000005816 0.000006206 13 1 -0.000000644 -0.000000522 0.000001482 14 1 0.000009420 0.000010295 -0.000001100 15 8 0.000061953 -0.000054493 -0.000005898 16 16 -0.000033467 0.000065114 0.000058480 17 8 0.000000829 -0.000011054 -0.000033714 18 1 0.000015813 0.000005327 0.000008547 19 1 -0.000000146 -0.000006632 0.000007602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068426 RMS 0.000022157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056937 RMS 0.000009764 Search for a local minimum. Step number 20 out of a maximum of 111 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 11 14 15 16 17 18 19 20 DE= -2.50D-07 DEPred=-1.87D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.54D-02 DXMaxT set to 9.05D-01 ITU= 0 0 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00334 0.01074 0.01494 0.01696 Eigenvalues --- 0.02045 0.02072 0.02118 0.02154 0.02185 Eigenvalues --- 0.02738 0.04208 0.05029 0.05668 0.06757 Eigenvalues --- 0.07250 0.10101 0.11061 0.11270 0.12448 Eigenvalues --- 0.13534 0.15834 0.16000 0.16003 0.16020 Eigenvalues --- 0.19048 0.20704 0.22002 0.22204 0.22694 Eigenvalues --- 0.24037 0.24680 0.30204 0.32959 0.32975 Eigenvalues --- 0.33239 0.33771 0.34401 0.34803 0.34884 Eigenvalues --- 0.34988 0.35042 0.35242 0.38344 0.41772 Eigenvalues --- 0.43529 0.44866 0.45828 0.45952 0.55242 Eigenvalues --- 0.87021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.88151487D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71982 -0.93501 0.00836 0.26040 -0.05356 Iteration 1 RMS(Cart)= 0.00095636 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 -0.00004 0.00002 -0.00002 2.63286 R2 2.64569 -0.00001 0.00002 -0.00003 -0.00001 2.64568 R3 2.05753 0.00000 0.00001 0.00000 0.00001 2.05754 R4 2.66249 -0.00001 0.00005 -0.00002 0.00003 2.66252 R5 2.05760 0.00000 -0.00001 0.00000 -0.00001 2.05760 R6 2.65451 0.00002 0.00004 -0.00001 0.00003 2.65454 R7 2.81651 0.00000 0.00001 -0.00001 0.00000 2.81651 R8 2.65772 0.00000 -0.00001 0.00002 0.00001 2.65773 R9 2.84464 -0.00002 -0.00012 0.00003 -0.00009 2.84455 R10 2.63331 0.00000 -0.00004 0.00002 -0.00002 2.63329 R11 2.05947 0.00000 0.00000 0.00001 0.00002 2.05948 R12 2.05652 0.00000 0.00001 0.00000 0.00000 2.05652 R13 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 R14 3.44495 -0.00001 -0.00003 0.00001 -0.00002 3.44493 R15 2.09675 0.00001 0.00002 0.00001 0.00004 2.09678 R16 2.09962 0.00001 0.00002 0.00000 0.00002 2.09964 R17 2.69673 0.00003 0.00015 0.00000 0.00014 2.69688 R18 2.10124 0.00000 -0.00006 0.00003 -0.00003 2.10121 R19 3.18891 -0.00006 -0.00011 -0.00015 -0.00026 3.18866 R20 2.76641 0.00004 0.00000 0.00004 0.00004 2.76645 A1 2.09272 0.00000 0.00000 -0.00001 -0.00001 2.09271 A2 2.09567 0.00000 0.00005 -0.00001 0.00005 2.09572 A3 2.09479 0.00000 -0.00006 0.00002 -0.00004 2.09475 A4 2.10864 0.00000 0.00001 0.00002 0.00002 2.10867 A5 2.08679 0.00000 0.00004 -0.00003 0.00001 2.08680 A6 2.08774 0.00000 -0.00005 0.00001 -0.00004 2.08771 A7 2.08046 0.00000 -0.00002 0.00001 -0.00001 2.08045 A8 2.05724 0.00000 -0.00017 0.00001 -0.00016 2.05708 A9 2.14531 0.00000 0.00020 -0.00002 0.00017 2.14548 A10 2.08631 -0.00001 -0.00001 -0.00003 -0.00004 2.08627 A11 2.16014 -0.00001 -0.00010 0.00002 -0.00008 2.16005 A12 2.03637 0.00002 0.00011 0.00001 0.00013 2.03650 A13 2.10876 0.00001 0.00002 0.00003 0.00005 2.10881 A14 2.08855 0.00000 -0.00006 0.00001 -0.00005 2.08850 A15 2.08588 0.00000 0.00003 -0.00004 -0.00001 2.08587 A16 2.08947 0.00000 0.00000 -0.00001 -0.00002 2.08946 A17 2.09640 0.00000 -0.00004 0.00002 -0.00002 2.09638 A18 2.09731 0.00000 0.00004 -0.00001 0.00004 2.09734 A19 1.93651 0.00000 -0.00005 0.00000 -0.00005 1.93646 A20 1.98389 0.00000 0.00025 0.00002 0.00027 1.98416 A21 1.91357 0.00000 -0.00008 0.00002 -0.00006 1.91351 A22 1.89565 0.00001 -0.00003 -0.00001 -0.00004 1.89561 A23 1.85370 -0.00001 -0.00006 -0.00005 -0.00012 1.85359 A24 1.87503 0.00000 -0.00005 0.00002 -0.00004 1.87499 A25 1.95157 0.00001 0.00009 0.00009 0.00018 1.95175 A26 2.00172 0.00000 -0.00010 0.00001 -0.00010 2.00162 A27 1.92859 0.00001 0.00017 0.00001 0.00018 1.92876 A28 1.78367 -0.00001 -0.00006 -0.00005 -0.00011 1.78356 A29 1.90907 -0.00001 -0.00002 -0.00004 -0.00006 1.90900 A30 1.88245 -0.00002 -0.00010 -0.00002 -0.00012 1.88233 A31 2.05595 0.00001 -0.00009 0.00010 0.00001 2.05596 A32 1.69614 0.00001 0.00026 0.00006 0.00032 1.69646 A33 1.87796 -0.00001 -0.00012 -0.00006 -0.00018 1.87778 A34 1.91642 0.00000 -0.00006 0.00002 -0.00004 1.91638 D1 0.00001 0.00000 -0.00005 -0.00020 -0.00025 -0.00024 D2 -3.13846 -0.00001 -0.00020 -0.00010 -0.00030 -3.13876 D3 3.13946 0.00000 -0.00019 0.00001 -0.00018 3.13928 D4 0.00099 0.00000 -0.00034 0.00011 -0.00023 0.00076 D5 0.00155 0.00000 0.00008 0.00018 0.00026 0.00181 D6 3.14048 0.00000 0.00012 0.00012 0.00024 3.14071 D7 -3.13790 0.00000 0.00021 -0.00002 0.00019 -3.13772 D8 0.00103 0.00000 0.00025 -0.00009 0.00017 0.00119 D9 0.00028 0.00000 -0.00014 0.00008 -0.00005 0.00023 D10 3.12233 0.00000 -0.00020 -0.00004 -0.00024 3.12209 D11 3.13875 0.00000 0.00001 -0.00002 0.00000 3.13875 D12 -0.02238 0.00000 -0.00005 -0.00014 -0.00019 -0.02257 D13 -0.00211 0.00001 0.00030 0.00004 0.00034 -0.00177 D14 -3.11388 0.00000 0.00027 -0.00003 0.00024 -3.11364 D15 -3.12313 0.00001 0.00037 0.00017 0.00054 -3.12258 D16 0.04829 0.00001 0.00034 0.00010 0.00044 0.04873 D17 0.61349 0.00000 0.00112 0.00009 0.00121 0.61470 D18 2.75592 0.00001 0.00123 0.00009 0.00132 2.75724 D19 -1.42860 0.00000 0.00128 0.00014 0.00142 -1.42718 D20 -2.54843 -0.00001 0.00106 -0.00004 0.00101 -2.54741 D21 -0.40599 0.00000 0.00117 -0.00004 0.00113 -0.40487 D22 1.69267 0.00000 0.00121 0.00001 0.00122 1.69389 D23 0.00371 0.00000 -0.00028 -0.00005 -0.00033 0.00338 D24 -3.13553 -0.00001 -0.00043 -0.00001 -0.00044 -3.13597 D25 3.11756 0.00000 -0.00026 0.00001 -0.00024 3.11732 D26 -0.02168 -0.00001 -0.00040 0.00005 -0.00035 -0.02203 D27 -2.25308 0.00000 -0.00146 0.00002 -0.00144 -2.25452 D28 -0.23281 0.00000 -0.00154 0.00002 -0.00151 -0.23432 D29 1.89918 -0.00001 -0.00161 0.00001 -0.00160 1.89757 D30 0.91755 0.00000 -0.00149 -0.00004 -0.00153 0.91601 D31 2.93782 0.00000 -0.00157 -0.00004 -0.00161 2.93621 D32 -1.21338 -0.00001 -0.00164 -0.00006 -0.00170 -1.21508 D33 -0.00343 0.00000 0.00009 -0.00006 0.00003 -0.00340 D34 3.14083 0.00000 0.00005 0.00000 0.00005 3.14088 D35 3.13582 0.00000 0.00024 -0.00010 0.00014 3.13596 D36 -0.00311 0.00000 0.00020 -0.00004 0.00016 -0.00295 D37 0.79829 0.00000 -0.00131 -0.00008 -0.00139 0.79690 D38 -1.18206 0.00000 -0.00132 -0.00011 -0.00143 -1.18349 D39 2.96302 0.00000 -0.00122 -0.00007 -0.00129 2.96173 D40 0.98267 0.00000 -0.00123 -0.00010 -0.00133 0.98134 D41 -1.32200 0.00000 -0.00134 -0.00012 -0.00146 -1.32346 D42 2.98084 0.00000 -0.00134 -0.00016 -0.00150 2.97933 D43 0.84639 -0.00001 0.00111 -0.00016 0.00095 0.84734 D44 2.96152 0.00001 0.00112 -0.00008 0.00104 2.96256 D45 -1.31043 -0.00001 0.00103 -0.00016 0.00087 -1.30955 D46 -1.06518 0.00001 0.00025 0.00018 0.00043 -1.06475 D47 0.88384 0.00000 0.00022 0.00015 0.00037 0.88421 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003777 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-2.859972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797848 -1.054948 0.081302 2 6 0 -1.542440 -1.420199 0.562637 3 6 0 -0.472379 -0.503651 0.556562 4 6 0 -0.682971 0.792407 0.057437 5 6 0 -1.953508 1.150487 -0.427844 6 6 0 -3.005926 0.237226 -0.415781 7 1 0 1.011125 -2.026987 0.886935 8 1 0 -3.615726 -1.773622 0.089713 9 1 0 -1.386054 -2.427424 0.945515 10 6 0 0.835322 -0.955950 1.110401 11 6 0 0.393891 1.840566 -0.029547 12 1 0 -2.117818 2.153790 -0.820424 13 1 0 -3.984916 0.525913 -0.793346 14 1 0 0.073661 2.800841 0.428521 15 8 0 1.580597 1.538089 0.703207 16 16 0 2.259750 0.006384 0.503639 17 8 0 2.415342 -0.285117 -0.922523 18 1 0 0.682733 2.015380 -1.088963 19 1 0 0.822084 -0.868556 2.216444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393248 0.000000 3 C 2.436721 1.408946 0.000000 4 C 2.808202 2.426837 1.404721 0.000000 5 C 2.415799 2.785401 2.428780 1.406408 0.000000 6 C 1.400036 2.417881 2.813043 2.434806 1.393476 7 H 4.012753 2.644628 2.151857 3.392199 4.540269 8 H 1.088801 2.155709 3.422193 3.896999 3.403123 9 H 2.150284 1.088833 2.164946 3.413257 3.874219 10 C 3.777402 2.483812 1.490434 2.543757 3.818488 11 C 4.310857 3.838314 2.566964 1.505269 2.478938 12 H 3.401698 3.875218 3.415487 2.163975 1.089832 13 H 2.161773 3.404663 3.901304 3.420189 2.156456 14 H 4.820086 4.521830 3.351749 2.178073 2.750717 15 O 5.126538 4.304020 2.899124 2.469170 3.730873 16 S 5.184987 4.061437 2.779832 3.078397 4.464098 17 O 5.364480 4.377002 3.251827 3.423583 4.625204 18 H 4.786531 4.413885 3.222973 2.162184 2.852172 19 H 4.206838 2.937748 2.136352 3.112122 4.332749 6 7 8 9 10 6 C 0.000000 7 H 4.791704 0.000000 8 H 2.161224 4.701862 0.000000 9 H 3.402569 2.431100 2.476145 0.000000 10 C 4.302102 1.108136 4.639204 2.669632 0.000000 11 C 3.778708 4.022299 5.399408 4.725960 3.052024 12 H 2.150742 5.494021 4.300772 4.964025 4.703148 13 H 1.088264 5.856712 2.490774 4.301154 5.390257 14 H 4.094975 4.939323 5.886601 5.452780 3.893401 15 O 4.896996 3.614945 6.192381 4.958329 2.634668 16 S 5.350323 2.416729 6.153127 4.405742 1.822976 17 O 5.469897 2.877512 6.293969 4.746542 2.660688 18 H 4.149844 4.511402 5.850005 5.306363 3.699904 19 H 4.775461 1.773498 5.003628 2.986839 1.109570 11 12 13 14 15 11 C 0.000000 12 H 2.651845 0.000000 13 H 4.635262 2.477250 0.000000 14 H 1.111082 2.604058 4.810437 0.000000 15 O 1.427127 4.047075 5.851419 1.985158 0.000000 16 S 2.670194 5.052484 6.399057 3.548749 1.687364 17 O 3.066300 5.148614 6.452732 4.102673 2.581449 18 H 1.111913 2.816799 4.908446 1.814022 2.060544 19 H 3.545020 5.196169 5.840431 4.149853 2.942307 16 17 18 19 16 S 0.000000 17 O 1.463940 0.000000 18 H 3.009888 2.884774 0.000000 19 H 2.401271 3.568191 4.388875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958055 -0.860389 -0.129011 2 6 0 -1.718931 -1.443652 0.126950 3 6 0 -0.559100 -0.652352 0.244277 4 6 0 -0.662706 0.741117 0.100225 5 6 0 -1.917885 1.319790 -0.159866 6 6 0 -3.059445 0.528602 -0.272282 7 1 0 0.770443 -2.333049 0.049188 8 1 0 -3.846243 -1.483623 -0.219494 9 1 0 -1.645979 -2.524676 0.234750 10 6 0 0.727540 -1.342405 0.543909 11 6 0 0.512442 1.679116 0.171090 12 1 0 -1.999798 2.400182 -0.277237 13 1 0 -4.025474 0.987718 -0.473073 14 1 0 0.330744 2.516225 0.878717 15 8 0 1.707806 1.098653 0.691530 16 16 0 2.201729 -0.385769 0.059289 17 8 0 2.224768 -0.319019 -1.402947 18 1 0 0.743690 2.090649 -0.835645 19 1 0 0.801213 -1.537149 1.633767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487090 0.7369534 0.6156325 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234246323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000066 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082616234E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009270 0.000007271 0.000000870 2 6 0.000014310 0.000002737 -0.000000614 3 6 -0.000010363 -0.000013136 0.000001164 4 6 0.000003158 0.000015933 -0.000001893 5 6 0.000012780 -0.000001652 0.000003692 6 6 -0.000003349 -0.000008141 -0.000001382 7 1 0.000000557 -0.000002722 0.000003233 8 1 0.000002374 -0.000001864 -0.000001325 9 1 -0.000002143 -0.000001184 -0.000000471 10 6 0.000006143 0.000007152 -0.000006993 11 6 -0.000015326 -0.000001796 0.000004216 12 1 -0.000001793 0.000001450 0.000000263 13 1 0.000001010 0.000002356 0.000000819 14 1 0.000001908 0.000000654 -0.000003370 15 8 0.000013519 -0.000026246 -0.000005026 16 16 -0.000014734 0.000030360 0.000041816 17 8 0.000002026 -0.000008595 -0.000033263 18 1 0.000000467 0.000000964 -0.000003833 19 1 -0.000001275 -0.000003540 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041816 RMS 0.000010777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034332 RMS 0.000004912 Search for a local minimum. Step number 21 out of a maximum of 111 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 11 14 15 16 17 18 19 20 21 DE= -6.00D-08 DEPred=-2.86D-08 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.39D-03 DXMaxT set to 9.05D-01 ITU= 0 0 0 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00034 0.00322 0.00917 0.01506 0.01711 Eigenvalues --- 0.01949 0.02067 0.02115 0.02153 0.02186 Eigenvalues --- 0.02761 0.04251 0.05069 0.05621 0.06555 Eigenvalues --- 0.07241 0.09914 0.11021 0.11127 0.11881 Eigenvalues --- 0.13292 0.15995 0.15999 0.16002 0.16044 Eigenvalues --- 0.18970 0.20977 0.21988 0.22142 0.22575 Eigenvalues --- 0.23826 0.24343 0.27958 0.32830 0.32953 Eigenvalues --- 0.33097 0.33542 0.33966 0.34657 0.34880 Eigenvalues --- 0.34968 0.35001 0.35187 0.38462 0.41873 Eigenvalues --- 0.44239 0.44434 0.45576 0.45987 0.55354 Eigenvalues --- 0.86136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.97701243D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38165 -0.40036 -0.04313 0.10163 -0.03980 Iteration 1 RMS(Cart)= 0.00029597 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00001 0.00001 0.00001 0.00001 2.63287 R2 2.64568 0.00000 -0.00001 0.00000 -0.00001 2.64567 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66252 -0.00001 -0.00001 -0.00001 -0.00001 2.66251 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65454 0.00001 0.00001 0.00001 0.00003 2.65456 R7 2.81651 0.00000 0.00000 0.00001 0.00001 2.81653 R8 2.65773 -0.00001 0.00000 -0.00002 -0.00002 2.65770 R9 2.84455 -0.00001 -0.00004 -0.00002 -0.00005 2.84449 R10 2.63329 0.00000 0.00001 0.00000 0.00001 2.63329 R11 2.05948 0.00000 0.00001 0.00000 0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09407 0.00000 0.00001 0.00001 0.00001 2.09409 R14 3.44493 0.00000 -0.00003 0.00000 -0.00003 3.44490 R15 2.09678 0.00000 0.00002 0.00000 0.00001 2.09679 R16 2.09964 0.00000 0.00001 -0.00002 -0.00001 2.09963 R17 2.69688 0.00000 0.00005 -0.00001 0.00004 2.69692 R18 2.10121 0.00000 0.00001 0.00000 0.00001 2.10122 R19 3.18866 -0.00002 -0.00008 -0.00005 -0.00013 3.18852 R20 2.76645 0.00003 0.00003 0.00003 0.00006 2.76651 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09572 0.00000 0.00001 -0.00002 -0.00001 2.09571 A3 2.09475 0.00000 0.00000 0.00002 0.00001 2.09476 A4 2.10867 0.00000 0.00001 0.00000 0.00000 2.10867 A5 2.08680 0.00000 0.00000 -0.00002 -0.00002 2.08678 A6 2.08771 0.00000 0.00000 0.00002 0.00002 2.08772 A7 2.08045 0.00000 0.00001 -0.00001 0.00000 2.08045 A8 2.05708 0.00000 -0.00004 0.00001 -0.00003 2.05705 A9 2.14548 0.00000 0.00003 0.00000 0.00003 2.14550 A10 2.08627 0.00000 -0.00002 0.00001 -0.00001 2.08626 A11 2.16005 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03650 0.00000 0.00003 -0.00001 0.00001 2.03651 A13 2.10881 0.00000 0.00002 0.00000 0.00002 2.10883 A14 2.08850 0.00000 -0.00001 0.00001 0.00000 2.08850 A15 2.08587 0.00000 -0.00001 -0.00001 -0.00002 2.08586 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09638 0.00000 0.00000 0.00002 0.00002 2.09640 A18 2.09734 0.00000 0.00000 -0.00002 -0.00001 2.09733 A19 1.93646 0.00000 -0.00002 0.00001 -0.00001 1.93645 A20 1.98416 0.00000 0.00007 0.00002 0.00008 1.98425 A21 1.91351 0.00000 -0.00002 0.00000 -0.00002 1.91349 A22 1.89561 0.00000 -0.00001 -0.00001 -0.00002 1.89560 A23 1.85359 0.00000 -0.00006 -0.00001 -0.00007 1.85352 A24 1.87499 0.00000 0.00003 -0.00001 0.00003 1.87502 A25 1.95175 0.00000 0.00006 0.00002 0.00008 1.95182 A26 2.00162 0.00000 -0.00001 -0.00004 -0.00004 2.00158 A27 1.92876 0.00000 0.00004 -0.00003 0.00001 1.92877 A28 1.78356 0.00000 -0.00004 0.00003 -0.00001 1.78355 A29 1.90900 0.00000 -0.00002 -0.00001 -0.00003 1.90897 A30 1.88233 0.00000 -0.00004 0.00004 -0.00001 1.88233 A31 2.05596 0.00001 0.00005 -0.00001 0.00004 2.05600 A32 1.69646 0.00000 0.00010 0.00002 0.00012 1.69658 A33 1.87778 0.00000 -0.00005 -0.00003 -0.00008 1.87770 A34 1.91638 0.00000 -0.00003 0.00002 -0.00001 1.91637 D1 -0.00024 0.00000 -0.00008 0.00008 0.00000 -0.00024 D2 -3.13876 0.00000 -0.00008 0.00004 -0.00004 -3.13880 D3 3.13928 0.00000 -0.00007 0.00000 -0.00007 3.13922 D4 0.00076 0.00000 -0.00007 -0.00004 -0.00011 0.00065 D5 0.00181 0.00000 0.00006 -0.00003 0.00003 0.00184 D6 3.14071 0.00000 0.00008 -0.00003 0.00005 3.14076 D7 -3.13772 0.00000 0.00005 0.00005 0.00010 -3.13762 D8 0.00119 0.00000 0.00006 0.00005 0.00012 0.00131 D9 0.00023 0.00000 0.00001 -0.00008 -0.00007 0.00016 D10 3.12209 0.00000 -0.00004 -0.00006 -0.00010 3.12199 D11 3.13875 0.00000 0.00001 -0.00003 -0.00003 3.13872 D12 -0.02257 0.00000 -0.00005 -0.00001 -0.00006 -0.02263 D13 -0.00177 0.00000 0.00008 0.00003 0.00010 -0.00167 D14 -3.11364 0.00000 0.00007 0.00012 0.00018 -3.11346 D15 -3.12258 0.00000 0.00014 0.00000 0.00014 -3.12244 D16 0.04873 0.00000 0.00013 0.00009 0.00022 0.04895 D17 0.61470 0.00000 0.00025 0.00006 0.00031 0.61501 D18 2.75724 0.00000 0.00028 0.00007 0.00034 2.75759 D19 -1.42718 0.00000 0.00035 0.00007 0.00042 -1.42677 D20 -2.54741 0.00000 0.00020 0.00008 0.00027 -2.54714 D21 -0.40487 0.00000 0.00022 0.00009 0.00031 -0.40456 D22 1.69389 0.00000 0.00029 0.00009 0.00038 1.69427 D23 0.00338 0.00000 -0.00010 0.00003 -0.00007 0.00331 D24 -3.13597 0.00000 -0.00011 0.00000 -0.00011 -3.13608 D25 3.11732 0.00000 -0.00009 -0.00006 -0.00015 3.11717 D26 -0.02203 0.00000 -0.00010 -0.00008 -0.00018 -0.02221 D27 -2.25452 0.00000 -0.00027 -0.00025 -0.00052 -2.25504 D28 -0.23432 0.00000 -0.00028 -0.00022 -0.00050 -0.23483 D29 1.89757 0.00000 -0.00031 -0.00022 -0.00054 1.89703 D30 0.91601 0.00000 -0.00028 -0.00016 -0.00044 0.91557 D31 2.93621 0.00000 -0.00029 -0.00014 -0.00043 2.93579 D32 -1.21508 0.00000 -0.00033 -0.00014 -0.00046 -1.21554 D33 -0.00340 0.00000 0.00003 -0.00002 0.00001 -0.00339 D34 3.14088 0.00000 0.00002 -0.00003 -0.00001 3.14087 D35 3.13596 0.00000 0.00004 0.00000 0.00004 3.13600 D36 -0.00295 0.00000 0.00002 0.00000 0.00002 -0.00293 D37 0.79690 0.00000 -0.00033 -0.00011 -0.00045 0.79645 D38 -1.18349 0.00000 -0.00032 -0.00013 -0.00046 -1.18395 D39 2.96173 0.00000 -0.00032 -0.00010 -0.00041 2.96132 D40 0.98134 0.00000 -0.00031 -0.00012 -0.00042 0.98092 D41 -1.32346 0.00000 -0.00037 -0.00012 -0.00049 -1.32395 D42 2.97933 0.00000 -0.00036 -0.00014 -0.00050 2.97883 D43 0.84734 0.00000 0.00009 0.00018 0.00026 0.84761 D44 2.96256 0.00000 0.00013 0.00020 0.00033 2.96289 D45 -1.30955 0.00000 0.00007 0.00022 0.00029 -1.30927 D46 -1.06475 0.00000 0.00020 -0.00002 0.00017 -1.06457 D47 0.88421 0.00000 0.00018 -0.00004 0.00013 0.88434 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-6.247356D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4639 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9035 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0759 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0204 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8178 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.565 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.617 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8622 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9267 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5345 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.762 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.683 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8259 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6623 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5117 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7171 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1137 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.169 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.951 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6841 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6361 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6106 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.2029 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.4292 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8268 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6844 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5101 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1904 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3779 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8497 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7981 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.1998 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5889 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8008 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8377 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8677 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0437 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1036 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9497 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7779 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0682 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0131 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8828 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.837 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2933 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1015 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3985 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9109 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7921 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2195 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9784 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7716 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.956 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1971 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0529 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1938 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6777 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6093 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2622 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.1746 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4256 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.7228 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4837 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2327 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6189 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1946 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9593 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.677 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.169 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6588 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -67.809 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6945 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 56.2267 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -75.8289 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 170.7032 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.549 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7423 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -75.032 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -61.0055 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 50.6614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797848 -1.054948 0.081302 2 6 0 -1.542440 -1.420199 0.562637 3 6 0 -0.472379 -0.503651 0.556562 4 6 0 -0.682971 0.792407 0.057437 5 6 0 -1.953508 1.150487 -0.427844 6 6 0 -3.005926 0.237226 -0.415781 7 1 0 1.011125 -2.026987 0.886935 8 1 0 -3.615726 -1.773622 0.089713 9 1 0 -1.386054 -2.427424 0.945515 10 6 0 0.835322 -0.955950 1.110401 11 6 0 0.393891 1.840566 -0.029547 12 1 0 -2.117818 2.153790 -0.820424 13 1 0 -3.984916 0.525913 -0.793346 14 1 0 0.073661 2.800841 0.428521 15 8 0 1.580597 1.538089 0.703207 16 16 0 2.259750 0.006384 0.503639 17 8 0 2.415342 -0.285117 -0.922523 18 1 0 0.682733 2.015380 -1.088963 19 1 0 0.822084 -0.868556 2.216444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393248 0.000000 3 C 2.436721 1.408946 0.000000 4 C 2.808202 2.426837 1.404721 0.000000 5 C 2.415799 2.785401 2.428780 1.406408 0.000000 6 C 1.400036 2.417881 2.813043 2.434806 1.393476 7 H 4.012753 2.644628 2.151857 3.392199 4.540269 8 H 1.088801 2.155709 3.422193 3.896999 3.403123 9 H 2.150284 1.088833 2.164946 3.413257 3.874219 10 C 3.777402 2.483812 1.490434 2.543757 3.818488 11 C 4.310857 3.838314 2.566964 1.505269 2.478938 12 H 3.401698 3.875218 3.415487 2.163975 1.089832 13 H 2.161773 3.404663 3.901304 3.420189 2.156456 14 H 4.820086 4.521830 3.351749 2.178073 2.750717 15 O 5.126538 4.304020 2.899124 2.469170 3.730873 16 S 5.184987 4.061437 2.779832 3.078397 4.464098 17 O 5.364480 4.377002 3.251827 3.423583 4.625204 18 H 4.786531 4.413885 3.222973 2.162184 2.852172 19 H 4.206838 2.937748 2.136352 3.112122 4.332749 6 7 8 9 10 6 C 0.000000 7 H 4.791704 0.000000 8 H 2.161224 4.701862 0.000000 9 H 3.402569 2.431100 2.476145 0.000000 10 C 4.302102 1.108136 4.639204 2.669632 0.000000 11 C 3.778708 4.022299 5.399408 4.725960 3.052024 12 H 2.150742 5.494021 4.300772 4.964025 4.703148 13 H 1.088264 5.856712 2.490774 4.301154 5.390257 14 H 4.094975 4.939323 5.886601 5.452780 3.893401 15 O 4.896996 3.614945 6.192381 4.958329 2.634668 16 S 5.350323 2.416729 6.153127 4.405742 1.822976 17 O 5.469897 2.877512 6.293969 4.746542 2.660688 18 H 4.149844 4.511402 5.850005 5.306363 3.699904 19 H 4.775461 1.773498 5.003628 2.986839 1.109570 11 12 13 14 15 11 C 0.000000 12 H 2.651845 0.000000 13 H 4.635262 2.477250 0.000000 14 H 1.111082 2.604058 4.810437 0.000000 15 O 1.427127 4.047075 5.851419 1.985158 0.000000 16 S 2.670194 5.052484 6.399057 3.548749 1.687364 17 O 3.066300 5.148614 6.452732 4.102673 2.581449 18 H 1.111913 2.816799 4.908446 1.814022 2.060544 19 H 3.545020 5.196169 5.840431 4.149853 2.942307 16 17 18 19 16 S 0.000000 17 O 1.463940 0.000000 18 H 3.009888 2.884774 0.000000 19 H 2.401271 3.568191 4.388875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958055 -0.860389 -0.129011 2 6 0 -1.718931 -1.443652 0.126950 3 6 0 -0.559100 -0.652352 0.244277 4 6 0 -0.662706 0.741117 0.100225 5 6 0 -1.917885 1.319790 -0.159866 6 6 0 -3.059445 0.528602 -0.272282 7 1 0 0.770443 -2.333049 0.049188 8 1 0 -3.846243 -1.483623 -0.219494 9 1 0 -1.645979 -2.524676 0.234750 10 6 0 0.727540 -1.342405 0.543909 11 6 0 0.512442 1.679116 0.171090 12 1 0 -1.999798 2.400182 -0.277237 13 1 0 -4.025474 0.987718 -0.473073 14 1 0 0.330744 2.516225 0.878717 15 8 0 1.707806 1.098653 0.691530 16 16 0 2.201729 -0.385769 0.059289 17 8 0 2.224768 -0.319019 -1.402947 18 1 0 0.743690 2.090649 -0.835645 19 1 0 0.801213 -1.537149 1.633767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487090 0.7369534 0.6156325 ********************************************************************** 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 -- -1.16461 -1.10358 -1.06584 -1.00318 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46804 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19297 0.20043 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201208 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142136 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807130 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847932 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606965 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019419 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844780 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572280 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784082 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691546 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852908 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805157 Mulliken charges: 1 1 C -0.119047 2 C -0.201208 3 C 0.103039 4 C -0.092855 5 C -0.142136 6 C -0.158013 7 H 0.192870 8 H 0.145599 9 H 0.152068 10 C -0.606965 11 C -0.019419 12 H 0.147640 13 H 0.149181 14 H 0.155220 15 O -0.572280 16 S 1.215918 17 O -0.691546 18 H 0.147092 19 H 0.194843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026552 2 C -0.049140 3 C 0.103039 4 C -0.092855 5 C 0.005504 6 C -0.008832 10 C -0.219252 11 C 0.282893 15 O -0.572280 16 S 1.215918 17 O -0.691546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4416 Y= -0.9237 Z= 2.6667 Tot= 3.1690 N-N= 3.431234246323D+02 E-N=-6.145774900213D+02 KE=-3.440788003843D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C8H8O2S1|HJK114|01-Dec-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.7978479337,-1.0549479749,0.0813016023|C,-1.542 439984,-1.420198825,0.5626366153|C,-0.4723790215,-0.5036505734,0.55656 22601|C,-0.6829706452,0.7924072178,0.0574366643|C,-1.9535083712,1.1504 873327,-0.4278438948|C,-3.005925845,0.2372255927,-0.415781164|H,1.0111 254975,-2.0269874504,0.8869345661|H,-3.615725923,-1.7736217639,0.08971 28635|H,-1.3860536646,-2.4274244946,0.9455154116|C,0.8353219027,-0.955 9501518,1.1104011171|C,0.393891488,1.8405663096,-0.029547269|H,-2.1178 184398,2.1537899822,-0.8204235662|H,-3.9849159838,0.5259129709,-0.7933 463421|H,0.0736605729,2.800841122,0.4285214491|O,1.5805969695,1.538089 4128,0.70320719|S,2.2597496569,0.0063844146,0.5036389986|O,2.415341637 8,-0.2851165064,-0.9225229988|H,0.6827327045,2.0153802186,-1.088962800 5|H,0.822084382,-0.8685558334,2.2164442975||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0780083|RMSD=9.860e-009|RMSF=1.078e-005|Dipole=-0.63016 21,-0.1543902,1.0646678|PG=C01 [X(C8H8O2S1)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 01 20:30:30 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7978479337,-1.0549479749,0.0813016023 C,0,-1.542439984,-1.420198825,0.5626366153 C,0,-0.4723790215,-0.5036505734,0.5565622601 C,0,-0.6829706452,0.7924072178,0.0574366643 C,0,-1.9535083712,1.1504873327,-0.4278438948 C,0,-3.005925845,0.2372255927,-0.415781164 H,0,1.0111254975,-2.0269874504,0.8869345661 H,0,-3.615725923,-1.7736217639,0.0897128635 H,0,-1.3860536646,-2.4274244946,0.9455154116 C,0,0.8353219027,-0.9559501518,1.1104011171 C,0,0.393891488,1.8405663096,-0.029547269 H,0,-2.1178184398,2.1537899822,-0.8204235662 H,0,-3.9849159838,0.5259129709,-0.7933463421 H,0,0.0736605729,2.800841122,0.4285214491 O,0,1.5805969695,1.5380894128,0.70320719 S,0,2.2597496569,0.0063844146,0.5036389986 O,0,2.4153416378,-0.2851165064,-0.9225229988 H,0,0.6827327045,2.0153802186,-1.0889628005 H,0,0.822084382,-0.8685558334,2.2164442975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4639 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9035 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0759 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0204 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8178 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.565 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.617 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8622 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9267 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5345 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.762 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.683 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8259 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6623 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5117 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7171 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1137 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.169 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.951 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6841 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6361 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.6106 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.2029 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.4292 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8268 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6844 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5101 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1904 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3779 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8497 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.7981 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.1998 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5889 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8008 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8377 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8677 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0437 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1036 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9497 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7779 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0682 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0131 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8828 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.837 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2933 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1015 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3985 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9109 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7921 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2195 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 157.9784 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7716 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.956 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -23.1971 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.0529 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1938 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6777 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6093 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2622 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.1746 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4256 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.7228 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4837 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.2327 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6189 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1946 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9593 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.677 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.169 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 45.6588 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -67.809 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 169.6945 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) 56.2267 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -75.8289 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 170.7032 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 48.549 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 169.7423 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -75.032 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -61.0055 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 50.6614 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 -2.797848 -1.054948 0.081302 2 6 0 -1.542440 -1.420199 0.562637 3 6 0 -0.472379 -0.503651 0.556562 4 6 0 -0.682971 0.792407 0.057437 5 6 0 -1.953508 1.150487 -0.427844 6 6 0 -3.005926 0.237226 -0.415781 7 1 0 1.011125 -2.026987 0.886935 8 1 0 -3.615726 -1.773622 0.089713 9 1 0 -1.386054 -2.427424 0.945515 10 6 0 0.835322 -0.955950 1.110401 11 6 0 0.393891 1.840566 -0.029547 12 1 0 -2.117818 2.153790 -0.820424 13 1 0 -3.984916 0.525913 -0.793346 14 1 0 0.073661 2.800841 0.428521 15 8 0 1.580597 1.538089 0.703207 16 16 0 2.259750 0.006384 0.503639 17 8 0 2.415342 -0.285117 -0.922523 18 1 0 0.682733 2.015380 -1.088963 19 1 0 0.822084 -0.868556 2.216444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393248 0.000000 3 C 2.436721 1.408946 0.000000 4 C 2.808202 2.426837 1.404721 0.000000 5 C 2.415799 2.785401 2.428780 1.406408 0.000000 6 C 1.400036 2.417881 2.813043 2.434806 1.393476 7 H 4.012753 2.644628 2.151857 3.392199 4.540269 8 H 1.088801 2.155709 3.422193 3.896999 3.403123 9 H 2.150284 1.088833 2.164946 3.413257 3.874219 10 C 3.777402 2.483812 1.490434 2.543757 3.818488 11 C 4.310857 3.838314 2.566964 1.505269 2.478938 12 H 3.401698 3.875218 3.415487 2.163975 1.089832 13 H 2.161773 3.404663 3.901304 3.420189 2.156456 14 H 4.820086 4.521830 3.351749 2.178073 2.750717 15 O 5.126538 4.304020 2.899124 2.469170 3.730873 16 S 5.184987 4.061437 2.779832 3.078397 4.464098 17 O 5.364480 4.377002 3.251827 3.423583 4.625204 18 H 4.786531 4.413885 3.222973 2.162184 2.852172 19 H 4.206838 2.937748 2.136352 3.112122 4.332749 6 7 8 9 10 6 C 0.000000 7 H 4.791704 0.000000 8 H 2.161224 4.701862 0.000000 9 H 3.402569 2.431100 2.476145 0.000000 10 C 4.302102 1.108136 4.639204 2.669632 0.000000 11 C 3.778708 4.022299 5.399408 4.725960 3.052024 12 H 2.150742 5.494021 4.300772 4.964025 4.703148 13 H 1.088264 5.856712 2.490774 4.301154 5.390257 14 H 4.094975 4.939323 5.886601 5.452780 3.893401 15 O 4.896996 3.614945 6.192381 4.958329 2.634668 16 S 5.350323 2.416729 6.153127 4.405742 1.822976 17 O 5.469897 2.877512 6.293969 4.746542 2.660688 18 H 4.149844 4.511402 5.850005 5.306363 3.699904 19 H 4.775461 1.773498 5.003628 2.986839 1.109570 11 12 13 14 15 11 C 0.000000 12 H 2.651845 0.000000 13 H 4.635262 2.477250 0.000000 14 H 1.111082 2.604058 4.810437 0.000000 15 O 1.427127 4.047075 5.851419 1.985158 0.000000 16 S 2.670194 5.052484 6.399057 3.548749 1.687364 17 O 3.066300 5.148614 6.452732 4.102673 2.581449 18 H 1.111913 2.816799 4.908446 1.814022 2.060544 19 H 3.545020 5.196169 5.840431 4.149853 2.942307 16 17 18 19 16 S 0.000000 17 O 1.463940 0.000000 18 H 3.009888 2.884774 0.000000 19 H 2.401271 3.568191 4.388875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958055 -0.860389 -0.129011 2 6 0 -1.718931 -1.443652 0.126950 3 6 0 -0.559100 -0.652352 0.244277 4 6 0 -0.662706 0.741117 0.100225 5 6 0 -1.917885 1.319790 -0.159866 6 6 0 -3.059445 0.528602 -0.272282 7 1 0 0.770443 -2.333049 0.049188 8 1 0 -3.846243 -1.483623 -0.219494 9 1 0 -1.645979 -2.524676 0.234750 10 6 0 0.727540 -1.342405 0.543909 11 6 0 0.512442 1.679116 0.171090 12 1 0 -1.999798 2.400182 -0.277237 13 1 0 -4.025474 0.987718 -0.473073 14 1 0 0.330744 2.516225 0.878717 15 8 0 1.707806 1.098653 0.691530 16 16 0 2.201729 -0.385769 0.059289 17 8 0 2.224768 -0.319019 -1.402947 18 1 0 0.743690 2.090649 -0.835645 19 1 0 0.801213 -1.537149 1.633767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487090 0.7369534 0.6156325 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234246323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\ex 3\ex-3-ENDO-product-min.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) = -0.780082616264E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16461 -1.10358 -1.06584 -1.00318 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46804 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201208 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142136 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807130 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847932 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606965 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019419 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844780 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572280 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784082 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691546 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852908 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805157 Mulliken charges: 1 1 C -0.119047 2 C -0.201208 3 C 0.103039 4 C -0.092855 5 C -0.142136 6 C -0.158013 7 H 0.192870 8 H 0.145599 9 H 0.152068 10 C -0.606965 11 C -0.019419 12 H 0.147640 13 H 0.149181 14 H 0.155220 15 O -0.572280 16 S 1.215918 17 O -0.691546 18 H 0.147092 19 H 0.194843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026552 2 C -0.049140 3 C 0.103039 4 C -0.092855 5 C 0.005504 6 C -0.008832 10 C -0.219252 11 C 0.282893 15 O -0.572280 16 S 1.215918 17 O -0.691546 APT charges: 1 1 C -0.133489 2 C -0.242664 3 C 0.192360 4 C -0.109837 5 C -0.124395 6 C -0.241834 7 H 0.217854 8 H 0.180704 9 H 0.178500 10 C -0.813788 11 C 0.083890 12 H 0.170478 13 H 0.188371 14 H 0.131712 15 O -0.781143 16 S 1.564261 17 O -0.775118 18 H 0.113366 19 H 0.200782 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064164 3 C 0.192360 4 C -0.109837 5 C 0.046083 6 C -0.053462 10 C -0.395152 11 C 0.328968 15 O -0.781143 16 S 1.564261 17 O -0.775118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4416 Y= -0.9237 Z= 2.6667 Tot= 3.1690 N-N= 3.431234246323D+02 E-N=-6.145774900575D+02 KE=-3.440788003733D+01 Exact polarizability: 119.837 0.599 102.524 1.176 -0.679 50.097 Approx polarizability: 87.919 -0.836 93.847 2.996 -0.612 44.298 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7843 -0.6990 -0.0969 0.1229 0.7908 1.5024 Low frequencies --- 27.8554 97.2237 141.3061 Diagonal vibrational polarizability: 185.1497388 49.0096568 59.1197540 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.8553 97.2237 141.3061 Red. masses -- 4.1166 5.3663 2.9698 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6997 9.0926 11.3878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.13 -0.01 0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 0.01 0.02 -0.04 0.01 0.22 -0.04 0.02 0.12 3 6 -0.03 -0.01 -0.09 0.01 -0.03 0.05 -0.03 0.01 0.03 4 6 -0.02 -0.01 -0.09 0.05 -0.04 -0.08 -0.03 0.01 0.02 5 6 -0.04 0.01 0.03 0.09 -0.03 -0.24 -0.02 -0.01 -0.09 6 6 -0.06 0.03 0.14 0.06 0.00 -0.14 -0.02 -0.01 -0.09 7 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 -0.03 0.06 -0.25 8 1 -0.09 0.04 0.22 -0.05 0.05 0.28 -0.05 0.01 0.15 9 1 -0.06 0.01 0.02 -0.09 0.02 0.41 -0.05 0.03 0.21 10 6 -0.02 -0.06 -0.21 0.01 -0.07 -0.06 -0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 0.06 -0.05 0.01 -0.08 0.05 0.22 12 1 -0.03 0.01 0.03 0.14 -0.05 -0.42 -0.01 -0.02 -0.18 13 1 -0.07 0.04 0.22 0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.01 0.11 -0.37 0.00 -0.03 -0.05 -0.10 -0.19 0.50 15 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 0.02 0.01 -0.06 16 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 0.01 0.02 -0.03 17 8 0.25 0.06 0.08 -0.14 0.29 -0.03 0.18 -0.11 -0.03 18 1 0.09 -0.24 -0.26 0.20 -0.10 0.02 -0.17 0.39 0.34 19 1 -0.07 -0.31 -0.25 0.07 -0.17 -0.08 0.04 -0.16 -0.14 4 5 6 A A A Frequencies -- 225.4808 254.8404 294.3691 Red. masses -- 3.1028 3.3801 7.3395 Frc consts -- 0.0929 0.1293 0.3747 IR Inten -- 5.3591 3.3179 19.6048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 2 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 3 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 4 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 5 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 6 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 7 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 8 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 9 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 0.04 0.08 -0.09 11 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 12 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 13 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 14 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 15 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 16 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 17 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 18 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 19 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 7 8 9 A A A Frequencies -- 338.9567 392.9936 410.1247 Red. masses -- 5.8810 9.0038 2.4857 Frc consts -- 0.3981 0.8193 0.2463 IR Inten -- 20.3357 26.3199 12.1140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 -0.05 -0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 -0.22 0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 4 6 0.01 -0.21 0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 5 6 0.11 -0.02 0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 0.02 0.14 -0.01 0.20 0.05 0.11 -0.03 0.00 0.03 7 1 0.26 -0.04 0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 8 1 -0.16 0.24 -0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 -0.06 -0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 -0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 12 1 0.28 -0.01 0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 13 1 0.08 0.26 -0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 14 1 -0.20 -0.02 -0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 15 8 -0.09 0.02 0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 16 16 0.07 0.19 -0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 17 8 0.02 -0.16 -0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 18 1 -0.04 -0.26 -0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 19 1 0.18 0.19 0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 10 11 12 A A A Frequencies -- 437.0453 454.8030 568.7224 Red. masses -- 6.2535 2.7004 6.2545 Frc consts -- 0.7038 0.3291 1.1919 IR Inten -- 21.7083 1.4287 1.5833 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.08 0.02 0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 0.03 0.06 -0.01 -0.08 -0.03 0.31 -0.07 3 6 0.14 -0.02 0.12 0.06 -0.02 -0.13 0.18 0.00 0.05 4 6 -0.11 -0.05 -0.06 -0.04 0.00 0.12 0.14 0.01 -0.03 5 6 -0.07 0.07 -0.06 -0.01 0.04 0.09 -0.04 -0.29 0.06 6 6 -0.10 0.14 0.07 0.05 0.02 -0.19 -0.25 -0.03 -0.08 7 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 0.06 -0.21 0.12 8 1 0.17 0.06 -0.25 -0.04 0.08 0.57 -0.09 -0.17 0.13 9 1 -0.02 0.09 0.02 0.04 -0.02 -0.19 -0.05 0.28 -0.11 10 6 0.16 -0.11 0.05 0.03 -0.03 0.00 0.10 -0.21 0.10 11 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 0.08 0.16 -0.02 12 1 0.05 0.07 -0.13 0.00 0.06 0.23 -0.06 -0.26 0.17 13 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 -0.14 0.14 -0.14 14 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 0.02 0.15 -0.03 15 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 0.01 0.06 0.06 16 16 0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.03 17 8 -0.09 0.07 0.04 -0.01 0.01 0.02 0.03 0.00 -0.03 18 1 -0.28 0.24 0.08 -0.14 -0.09 -0.07 0.14 0.18 0.01 19 1 0.19 -0.27 0.01 -0.06 0.13 0.04 0.16 -0.22 0.09 13 14 15 A A A Frequencies -- 613.9033 639.1576 663.1407 Red. masses -- 6.2154 3.4230 5.8136 Frc consts -- 1.3801 0.8239 1.5063 IR Inten -- 36.0381 26.3399 68.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 0.01 0.02 0.01 0.08 0.02 0.00 0.06 2 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 -0.02 -0.10 -0.06 3 6 -0.14 0.03 0.09 -0.03 0.03 0.19 -0.08 0.00 0.19 4 6 0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 -0.04 -0.19 5 6 0.18 -0.07 0.07 -0.05 0.05 0.07 -0.02 0.07 0.05 6 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 0.05 0.02 -0.05 7 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 -0.17 0.10 -0.20 8 1 -0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 0.09 0.12 9 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 0.01 -0.12 -0.34 10 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 -0.01 0.03 0.02 11 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 -0.08 0.08 -0.03 12 1 0.07 -0.08 0.04 -0.10 0.07 0.39 -0.05 0.09 0.32 13 1 0.30 0.09 -0.10 -0.01 -0.06 -0.20 0.04 -0.04 -0.13 14 1 0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 0.01 -0.02 15 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 -0.03 0.32 0.17 16 16 0.13 0.02 0.02 -0.05 0.10 0.01 0.09 -0.18 -0.05 17 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 -0.01 -0.05 18 1 0.03 0.48 0.05 0.19 0.14 0.10 -0.03 0.23 0.06 19 1 -0.05 0.07 -0.02 0.11 -0.34 0.00 0.13 -0.21 -0.04 16 17 18 A A A Frequencies -- 746.9361 792.7611 828.0772 Red. masses -- 4.9299 1.2671 4.6020 Frc consts -- 1.6205 0.4692 1.8593 IR Inten -- 22.7513 47.8234 13.0733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 2 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 3 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 4 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 5 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 6 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 7 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 8 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 9 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 10 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 11 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 12 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 13 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 14 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 15 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 17 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 20 21 A A A Frequencies -- 854.8463 873.4762 897.4981 Red. masses -- 1.9677 2.7179 1.4065 Frc consts -- 0.8472 1.2217 0.6675 IR Inten -- 41.3050 16.6054 10.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 0.02 -0.01 -0.06 2 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 -0.01 0.01 0.05 4 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 5 6 0.02 -0.10 0.05 -0.06 0.15 0.02 -0.02 0.01 0.09 6 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 0.03 7 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 8 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 -0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 -0.07 0.25 -0.06 0.06 0.51 10 6 -0.10 0.10 0.15 0.22 0.03 0.11 -0.02 -0.02 -0.05 11 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.06 12 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 0.09 -0.05 -0.53 13 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 14 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 15 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 16 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 17 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 19 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 0.12 0.18 -0.02 22 23 24 A A A Frequencies -- 943.8479 971.1596 984.4288 Red. masses -- 1.6089 1.7347 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2828 8.7277 0.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.02 0.00 -0.10 0.02 -0.01 -0.13 2 6 0.02 -0.01 -0.10 -0.01 0.01 0.09 -0.01 0.01 0.07 3 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 -0.01 -0.08 0.02 -0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 -0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 0.01 0.09 0.00 0.00 0.00 -0.02 0.01 0.15 7 1 -0.15 -0.04 0.05 0.01 0.01 0.00 0.06 0.00 0.00 8 1 0.04 -0.01 -0.19 -0.08 0.05 0.47 -0.09 0.04 0.52 9 1 -0.08 0.04 0.47 0.06 -0.04 -0.41 0.04 -0.02 -0.25 10 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.03 0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 12 1 -0.03 0.01 0.29 0.08 -0.05 -0.43 -0.08 0.05 0.43 13 1 0.09 -0.03 -0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 14 1 0.12 0.29 -0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 15 8 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 19 1 0.17 0.10 -0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 25 26 27 A A A Frequencies -- 1058.0140 1070.2627 1092.8785 Red. masses -- 2.3351 5.3188 1.7085 Frc consts -- 1.5401 3.5896 1.2023 IR Inten -- 93.9433 125.3688 40.3551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 2 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 4 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 5 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 6 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 7 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 8 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 9 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 10 6 0.00 -0.01 -0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 12 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 13 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 14 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 15 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 16 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 19 1 -0.66 0.12 0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5700 1151.5084 1155.3991 Red. masses -- 5.7725 1.2210 1.3540 Frc consts -- 4.2250 0.9539 1.0649 IR Inten -- 37.1243 4.8576 4.0952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 2 6 -0.02 -0.11 0.01 0.00 0.04 0.00 0.05 -0.05 0.01 3 6 -0.05 0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 -0.03 0.01 0.01 5 6 -0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 7 1 0.03 -0.10 0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 0.05 -0.02 0.18 -0.30 0.06 0.17 -0.40 0.06 9 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 10 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 11 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 13 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 14 1 0.61 -0.10 0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 15 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 19 1 -0.05 -0.05 0.01 0.04 0.06 0.00 0.09 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5080 1204.4173 1234.9994 Red. masses -- 1.3674 1.1580 1.1517 Frc consts -- 1.0888 0.9898 1.0349 IR Inten -- 22.2073 39.3886 44.0312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 2 6 0.02 -0.06 0.01 0.01 -0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 -0.01 -0.01 4 6 -0.02 0.06 -0.03 -0.02 -0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.05 -0.01 0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 0.27 -0.16 0.39 8 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 -0.14 0.21 -0.04 9 1 0.27 -0.03 0.05 -0.27 -0.04 -0.02 0.35 0.05 0.05 10 6 0.03 -0.02 0.00 0.07 0.07 -0.04 -0.04 0.04 -0.02 11 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 0.28 0.01 0.04 13 1 0.24 0.48 -0.01 0.07 0.15 0.00 -0.19 -0.39 0.00 14 1 0.29 -0.07 0.13 0.03 -0.01 0.02 -0.01 -0.05 0.07 15 8 0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 0.04 -0.08 -0.03 19 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 0.24 -0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6934 1245.3217 1275.8328 Red. masses -- 1.1656 1.2202 1.4352 Frc consts -- 1.0605 1.1149 1.3764 IR Inten -- 19.1877 4.0640 45.5745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.01 -0.01 0.05 -0.04 0.01 2 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 -0.01 0.03 0.00 3 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 0.06 0.01 0.01 4 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 -0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.03 -0.01 6 6 0.01 0.03 0.00 -0.01 -0.04 0.00 0.05 -0.01 0.01 7 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 0.35 -0.03 0.12 8 1 0.24 -0.32 0.07 -0.22 0.28 -0.06 -0.02 0.06 -0.01 9 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.10 0.02 -0.02 11 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 0.01 0.00 12 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 0.20 -0.01 0.04 13 1 0.04 0.08 0.00 -0.03 -0.06 0.00 0.22 0.35 0.00 14 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 0.41 -0.01 0.14 15 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.03 0.04 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 0.48 -0.03 0.10 19 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 0.24 -0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1121 1304.2940 1347.7876 Red. masses -- 2.0795 1.3122 4.2174 Frc consts -- 2.0140 1.3152 4.5137 IR Inten -- 33.0718 16.4464 1.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 2 6 0.01 0.06 0.00 -0.05 0.00 -0.01 0.14 -0.11 0.03 3 6 0.06 -0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 4 6 -0.05 -0.16 0.01 0.04 -0.01 0.01 0.21 0.05 0.03 5 6 -0.03 0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 7 1 -0.09 -0.01 0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 8 1 -0.06 0.10 -0.02 0.17 -0.21 0.05 -0.32 0.17 -0.07 9 1 0.60 0.10 0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 10 6 -0.09 0.07 -0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 11 6 0.14 0.07 0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 12 1 -0.65 -0.02 -0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 13 1 0.08 0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 14 1 -0.09 0.04 -0.02 0.52 -0.05 0.20 0.13 -0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.05 -0.01 -0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 19 1 0.01 -0.10 -0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8396 1535.3019 1645.1204 Red. masses -- 4.6886 4.9086 10.4027 Frc consts -- 6.0332 6.8170 16.5878 IR Inten -- 18.5106 35.4995 0.9056 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.04 0.00 0.23 -0.02 0.08 0.19 0.00 2 6 0.01 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 5 6 -0.06 0.17 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 6 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 7 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 8 1 -0.22 0.47 -0.08 0.21 -0.14 0.05 0.07 0.06 0.01 9 1 -0.05 0.14 -0.02 0.49 -0.01 0.08 0.03 -0.04 0.01 10 6 0.08 0.00 0.01 -0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 13 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.02 0.14 -0.01 14 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 19 1 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6763 2648.0051 2663.5685 Red. masses -- 10.6669 1.0840 1.0861 Frc consts -- 17.0622 4.4784 4.5399 IR Inten -- 16.7826 51.2300 102.2767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 8 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.03 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.01 0.02 -0.17 -0.34 0.73 0.00 0.00 0.01 19 1 0.06 -0.02 -0.03 0.00 0.00 -0.01 0.06 -0.16 0.71 46 47 48 A A A Frequencies -- 2711.6229 2732.1302 2747.7625 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.5878 102.8211 26.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 7 1 0.00 0.03 0.02 -0.03 0.64 0.33 0.00 0.04 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 -0.11 0.01 -0.02 0.35 -0.04 10 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.01 0.00 0.01 0.00 -0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 0.09 14 1 -0.15 0.62 0.51 0.01 -0.03 -0.02 0.00 0.02 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.20 -0.52 -0.01 -0.01 0.02 0.00 0.01 -0.02 19 1 0.00 0.00 -0.03 -0.05 0.11 -0.67 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.4930 2757.7630 2767.2924 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.3327 206.0768 130.5356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 7 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 8 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 9 1 0.03 -0.43 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 13 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 14 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.918862448.921742931.52344 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14871 0.73695 0.61563 Zero-point vibrational energy 355782.1 (Joules/Mol) 85.03397 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.08 139.88 203.31 324.42 366.66 (Kelvin) 423.53 487.68 565.43 590.08 628.81 654.36 818.26 883.27 919.60 954.11 1074.67 1140.60 1191.42 1229.93 1256.74 1291.30 1357.98 1397.28 1416.37 1522.24 1539.87 1572.41 1603.62 1656.76 1662.36 1672.59 1732.89 1776.89 1787.96 1791.74 1835.64 1844.67 1876.59 1939.16 2126.28 2208.95 2366.96 2370.64 3809.88 3832.28 3901.42 3930.92 3953.41 3960.22 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.899 Vibration 1 0.593 1.984 5.977 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137826D-45 -45.860670 -105.598095 Total V=0 0.294842D+17 16.469589 37.922631 Vib (Bot) 0.183154D-59 -59.737183 -137.549948 Vib (Bot) 1 0.743374D+01 0.871207 2.006029 Vib (Bot) 2 0.211200D+01 0.324694 0.747635 Vib (Bot) 3 0.143846D+01 0.157899 0.363577 Vib (Bot) 4 0.875216D+00 -0.057885 -0.133284 Vib (Bot) 5 0.764088D+00 -0.116856 -0.269072 Vib (Bot) 6 0.648081D+00 -0.188370 -0.433739 Vib (Bot) 7 0.548174D+00 -0.261081 -0.601162 Vib (Bot) 8 0.455849D+00 -0.341179 -0.785594 Vib (Bot) 9 0.431346D+00 -0.365174 -0.840845 Vib (Bot) 10 0.396474D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375585D+00 -0.425292 -0.979271 Vib (Bot) 12 0.270957D+00 -0.567099 -1.305793 Vib (Bot) 13 0.239746D+00 -0.620249 -1.428176 Vib (V=0) 0.391811D+03 2.593076 5.970778 Vib (V=0) 1 0.795054D+01 0.900397 2.073240 Vib (V=0) 2 0.267038D+01 0.426573 0.982220 Vib (V=0) 3 0.202289D+01 0.305971 0.704525 Vib (V=0) 4 0.150797D+01 0.178393 0.410764 Vib (V=0) 5 0.141314D+01 0.150186 0.345817 Vib (V=0) 6 0.131854D+01 0.120094 0.276526 Vib (V=0) 7 0.124195D+01 0.094105 0.216686 Vib (V=0) 8 0.117661D+01 0.070632 0.162636 Vib (V=0) 9 0.116035D+01 0.064588 0.148720 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051288 0.118095 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879021D+06 5.943999 13.686564 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009267 0.000007269 0.000000870 2 6 0.000014308 0.000002735 -0.000000614 3 6 -0.000010363 -0.000013135 0.000001162 4 6 0.000003161 0.000015931 -0.000001893 5 6 0.000012778 -0.000001654 0.000003693 6 6 -0.000003349 -0.000008138 -0.000001382 7 1 0.000000557 -0.000002722 0.000003234 8 1 0.000002374 -0.000001864 -0.000001325 9 1 -0.000002143 -0.000001184 -0.000000471 10 6 0.000006144 0.000007153 -0.000006992 11 6 -0.000015328 -0.000001795 0.000004216 12 1 -0.000001793 0.000001451 0.000000263 13 1 0.000001011 0.000002356 0.000000820 14 1 0.000001908 0.000000654 -0.000003370 15 8 0.000013519 -0.000026246 -0.000005026 16 16 -0.000014732 0.000030357 0.000041812 17 8 0.000002026 -0.000008594 -0.000033260 18 1 0.000000467 0.000000964 -0.000003833 19 1 -0.000001276 -0.000003540 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041812 RMS 0.000010776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034329 RMS 0.000004912 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09384 0.10663 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16695 0.19255 0.20704 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35813 0.37865 0.40883 Eigenvalues --- 0.48211 0.49711 0.52465 0.53122 0.53999 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 79.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029994 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00001 0.00000 0.00004 0.00004 2.63290 R2 2.64568 0.00000 0.00000 -0.00004 -0.00004 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66252 -0.00001 0.00000 -0.00004 -0.00004 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65454 0.00001 0.00000 0.00004 0.00004 2.65458 R7 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R8 2.65773 -0.00001 0.00000 -0.00004 -0.00004 2.65769 R9 2.84455 -0.00001 0.00000 -0.00004 -0.00004 2.84451 R10 2.63329 0.00000 0.00000 0.00003 0.00003 2.63332 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09407 0.00000 0.00000 0.00002 0.00002 2.09409 R14 3.44493 0.00000 0.00000 -0.00003 -0.00003 3.44490 R15 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 R16 2.09964 0.00000 0.00000 -0.00001 -0.00001 2.09963 R17 2.69688 0.00000 0.00000 0.00002 0.00002 2.69690 R18 2.10121 0.00000 0.00000 0.00002 0.00002 2.10124 R19 3.18866 -0.00002 0.00000 -0.00018 -0.00018 3.18848 R20 2.76645 0.00003 0.00000 0.00009 0.00009 2.76654 A1 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A2 2.09572 0.00000 0.00000 -0.00003 -0.00003 2.09569 A3 2.09475 0.00000 0.00000 0.00004 0.00004 2.09479 A4 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A5 2.08680 0.00000 0.00000 -0.00004 -0.00004 2.08676 A6 2.08771 0.00000 0.00000 0.00003 0.00003 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05707 A9 2.14548 0.00000 0.00000 0.00001 0.00001 2.14548 A10 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16005 0.00000 0.00000 0.00001 0.00001 2.16006 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10881 0.00000 0.00000 0.00002 0.00002 2.10883 A14 2.08850 0.00000 0.00000 0.00002 0.00002 2.08852 A15 2.08587 0.00000 0.00000 -0.00004 -0.00004 2.08584 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09638 0.00000 0.00000 0.00004 0.00004 2.09642 A18 2.09734 0.00000 0.00000 -0.00003 -0.00003 2.09731 A19 1.93646 0.00000 0.00000 -0.00001 -0.00001 1.93645 A20 1.98416 0.00000 0.00000 0.00009 0.00009 1.98425 A21 1.91351 0.00000 0.00000 -0.00003 -0.00003 1.91348 A22 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A23 1.85359 0.00000 0.00000 -0.00007 -0.00007 1.85352 A24 1.87499 0.00000 0.00000 0.00004 0.00004 1.87503 A25 1.95175 0.00000 0.00000 0.00009 0.00009 1.95183 A26 2.00162 0.00000 0.00000 -0.00005 -0.00005 2.00157 A27 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A28 1.78356 0.00000 0.00000 0.00001 0.00001 1.78357 A29 1.90900 0.00000 0.00000 -0.00004 -0.00004 1.90897 A30 1.88233 0.00000 0.00000 0.00000 0.00000 1.88234 A31 2.05596 0.00001 0.00000 0.00006 0.00006 2.05603 A32 1.69646 0.00000 0.00000 0.00013 0.00013 1.69659 A33 1.87778 0.00000 0.00000 -0.00011 -0.00011 1.87767 A34 1.91638 0.00000 0.00000 0.00000 0.00000 1.91639 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D3 3.13928 0.00000 0.00000 -0.00005 -0.00005 3.13924 D4 0.00076 0.00000 0.00000 -0.00006 -0.00006 0.00070 D5 0.00181 0.00000 0.00000 0.00005 0.00005 0.00185 D6 3.14071 0.00000 0.00000 0.00007 0.00007 3.14078 D7 -3.13772 0.00000 0.00000 0.00010 0.00010 -3.13762 D8 0.00119 0.00000 0.00000 0.00012 0.00012 0.00131 D9 0.00023 0.00000 0.00000 -0.00009 -0.00009 0.00014 D10 3.12209 0.00000 0.00000 -0.00014 -0.00014 3.12195 D11 3.13875 0.00000 0.00000 -0.00008 -0.00008 3.13867 D12 -0.02257 0.00000 0.00000 -0.00012 -0.00012 -0.02270 D13 -0.00177 0.00000 0.00000 0.00013 0.00013 -0.00164 D14 -3.11364 0.00000 0.00000 0.00024 0.00024 -3.11340 D15 -3.12258 0.00000 0.00000 0.00018 0.00018 -3.12240 D16 0.04873 0.00000 0.00000 0.00029 0.00029 0.04902 D17 0.61470 0.00000 0.00000 0.00027 0.00027 0.61497 D18 2.75724 0.00000 0.00000 0.00030 0.00030 2.75754 D19 -1.42718 0.00000 0.00000 0.00039 0.00039 -1.42680 D20 -2.54741 0.00000 0.00000 0.00022 0.00022 -2.54719 D21 -0.40487 0.00000 0.00000 0.00024 0.00024 -0.40462 D22 1.69389 0.00000 0.00000 0.00033 0.00033 1.69423 D23 0.00338 0.00000 0.00000 -0.00008 -0.00008 0.00330 D24 -3.13597 0.00000 0.00000 -0.00009 -0.00009 -3.13606 D25 3.11732 0.00000 0.00000 -0.00018 -0.00018 3.11714 D26 -0.02203 0.00000 0.00000 -0.00019 -0.00019 -0.02222 D27 -2.25452 0.00000 0.00000 -0.00055 -0.00055 -2.25507 D28 -0.23432 0.00000 0.00000 -0.00051 -0.00051 -0.23483 D29 1.89757 0.00000 0.00000 -0.00055 -0.00055 1.89702 D30 0.91601 0.00000 0.00000 -0.00045 -0.00045 0.91557 D31 2.93621 0.00000 0.00000 -0.00041 -0.00041 2.93581 D32 -1.21508 0.00000 0.00000 -0.00045 -0.00045 -1.21553 D33 -0.00340 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D34 3.14088 0.00000 0.00000 -0.00003 -0.00003 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00295 0.00000 0.00000 -0.00002 -0.00002 -0.00297 D37 0.79690 0.00000 0.00000 -0.00043 -0.00043 0.79647 D38 -1.18349 0.00000 0.00000 -0.00046 -0.00046 -1.18395 D39 2.96173 0.00000 0.00000 -0.00040 -0.00040 2.96132 D40 0.98134 0.00000 0.00000 -0.00043 -0.00043 0.98091 D41 -1.32346 0.00000 0.00000 -0.00048 -0.00048 -1.32394 D42 2.97933 0.00000 0.00000 -0.00051 -0.00051 2.97883 D43 0.84734 0.00000 0.00000 0.00023 0.00023 0.84757 D44 2.96256 0.00000 0.00000 0.00031 0.00031 2.96287 D45 -1.30955 0.00000 0.00000 0.00027 0.00027 -1.30928 D46 -1.06475 0.00000 0.00000 0.00021 0.00021 -1.06454 D47 0.88421 0.00000 0.00000 0.00015 0.00015 0.88435 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-9.287498D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4639 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9035 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0759 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0204 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8178 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.565 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.617 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8622 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9267 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5345 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.762 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.683 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8259 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6623 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5117 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7171 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1137 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.169 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.951 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6841 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6361 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6106 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.2029 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.4292 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8268 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6844 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5101 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1904 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3779 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8497 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7981 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.1998 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5889 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8008 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8377 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8677 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0437 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1036 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9497 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7779 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0682 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0131 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8828 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.837 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2933 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1015 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3985 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9109 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7921 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2195 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9784 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7716 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.956 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1971 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0529 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1938 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6777 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6093 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2622 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.1746 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4256 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.7228 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4837 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2327 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6189 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1946 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9593 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.677 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.169 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6588 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -67.809 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6945 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 56.2267 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -75.8289 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 170.7032 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.549 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7423 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -75.032 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -61.0055 -DE/DX = 0.0 ! ! 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278,0.00000165,-0.00000369,0.00000335,0.00000814,0.00000138,-0.0000005 6,0.00000272,-0.00000323,-0.00000237,0.00000186,0.00000132,0.00000214, 0.00000118,0.00000047,-0.00000614,-0.00000715,0.00000699,0.00001533,0. 00000179,-0.00000422,0.00000179,-0.00000145,-0.00000026,-0.00000101,-0 .00000236,-0.00000082,-0.00000191,-0.00000065,0.00000337,-0.00001352,0 .00002625,0.00000503,0.00001473,-0.00003036,-0.00004181,-0.00000203,0. 00000859,0.00003326,-0.00000047,-0.00000096,0.00000383,0.00000128,0.00 000354,-0.00000210|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 01 20:30:35 2016.