Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7364. 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 22-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.20417 -0.4591 0. C -2.75839 -0.4591 0. C -2.0597 0.73134 0. C -2.7862 1.93383 0.00013 C -4.17616 1.93383 0.00025 C -4.90271 0.73137 0.00025 C -4.63117 -1.85282 -0.00023 C -2.33141 -1.85266 -0.00014 H -0.96091 0.74788 -0.00015 H -2.24023 2.88907 0.00015 H -4.72216 2.88904 0.00049 H -6.00147 0.74807 0.00045 H -5.21387 -2.05216 0.87477 H -1.74882 -2.05199 0.87493 S -3.48155 -2.6643 -0.00032 O -4.6529 -3.01699 0.30463 O -3.03443 -2.71014 1.17948 H -5.21382 -2.05188 -0.87533 H -1.7487 -2.05178 -0.87519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.2607 estimate D2E/DX2 ! ! R20 R(15,17) 1.2625 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,18) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,18) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,18) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,19) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 53.2916 estimate D2E/DX2 ! ! A33 A(7,15,17) 108.0719 estimate D2E/DX2 ! ! A34 A(8,15,16) 156.9823 estimate D2E/DX2 ! ! A35 A(8,15,17) 74.4228 estimate D2E/DX2 ! ! A36 A(16,15,17) 95.3274 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 162.434 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 79.411 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 42.7519 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -40.271 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -77.884 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -160.907 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -38.2323 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -104.0472 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 81.4479 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 15.633 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -157.9125 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 136.2726 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.204168 -0.459097 0.000000 2 6 0 -2.758389 -0.459097 0.000000 3 6 0 -2.059701 0.731343 0.000000 4 6 0 -2.786196 1.933831 0.000130 5 6 0 -4.176159 1.933830 0.000247 6 6 0 -4.902709 0.731365 0.000252 7 6 0 -4.631172 -1.852816 -0.000230 8 6 0 -2.331412 -1.852656 -0.000143 9 1 0 -0.960914 0.747876 -0.000147 10 1 0 -2.240229 2.889073 0.000150 11 1 0 -4.722164 2.889039 0.000485 12 1 0 -6.001471 0.748067 0.000454 13 1 0 -5.213870 -2.052156 0.874771 14 1 0 -1.748822 -2.051994 0.874930 15 16 0 -3.481547 -2.664296 -0.000322 16 8 0 -4.652899 -3.016990 0.304627 17 8 0 -3.034430 -2.710141 1.179475 18 1 0 -5.213817 -2.051884 -0.875328 19 1 0 -1.748702 -2.051778 -0.875186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 2.614761 3.197621 4.568093 5.299805 4.983026 17 O 2.797615 2.556278 3.766307 4.797807 4.925504 18 H 2.079077 3.054881 4.296627 4.748231 4.210615 19 H 3.054815 2.078954 2.934013 4.210422 4.748052 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 3.768981 1.203625 2.614930 5.281842 6.387117 17 O 4.089621 2.162474 1.618954 4.201054 5.776916 18 H 2.934264 1.070000 3.018924 5.166409 5.832816 19 H 4.296514 3.018902 1.070000 3.037164 5.041807 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 5.914261 4.010839 1.253259 3.112896 1.260734 17 O 5.965675 4.706658 2.296899 1.476039 1.262512 18 H 5.041973 3.037617 1.750099 3.881958 2.035054 19 H 5.832662 5.166422 3.881976 1.750116 2.035514 16 17 18 19 16 O 0.000000 17 O 1.865196 0.000000 18 H 1.624301 3.066798 0.000000 19 H 3.279931 2.511607 3.465115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474699 0.691481 -0.069220 2 6 0 0.565780 -0.750325 -0.125591 3 6 0 1.794492 -1.375873 -0.060266 4 6 0 2.945402 -0.579440 0.061693 5 6 0 2.857828 0.806698 0.116004 6 6 0 1.615393 1.459312 0.050835 7 6 0 -0.939179 1.033941 -0.161174 8 6 0 -0.794147 -1.259493 -0.250742 9 1 0 1.880177 -2.470645 -0.101968 10 1 0 3.930428 -1.066759 0.114704 11 1 0 3.774014 1.408339 0.211805 12 1 0 1.562780 2.556045 0.095176 13 1 0 -1.240077 1.564873 0.717730 14 1 0 -1.021638 -1.890649 0.582799 15 16 0 -1.674313 -0.161069 -0.269188 16 8 0 -2.122034 0.972637 0.052851 17 8 0 -1.780505 -0.661257 0.885139 18 1 0 -1.108174 1.641317 -1.025717 19 1 0 -0.889785 -1.814275 -1.160671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8838574 0.8877618 0.7169904 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 367.2078167461 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) = 1.06382017373 A.U. after 23 cycles NFock= 22 Conv=0.94D-08 -V/T= 1.0297 ********************************************************************** 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 -- -1.59106 -1.30777 -1.12623 -1.04985 -0.97261 Alpha occ. eigenvalues -- -0.90784 -0.88745 -0.84925 -0.78196 -0.72870 Alpha occ. eigenvalues -- -0.70577 -0.64894 -0.62764 -0.58977 -0.56947 Alpha occ. eigenvalues -- -0.55113 -0.53930 -0.51973 -0.49100 -0.47342 Alpha occ. eigenvalues -- -0.45545 -0.44611 -0.41656 -0.39334 -0.38902 Alpha occ. eigenvalues -- -0.35425 -0.33981 -0.29985 -0.25421 Alpha virt. eigenvalues -- 0.01109 0.01710 0.03565 0.09907 0.11859 Alpha virt. eigenvalues -- 0.13437 0.15267 0.16487 0.16837 0.17681 Alpha virt. eigenvalues -- 0.18149 0.18393 0.18803 0.18977 0.19810 Alpha virt. eigenvalues -- 0.20779 0.21574 0.21660 0.22141 0.22578 Alpha virt. eigenvalues -- 0.23004 0.23338 0.26514 0.50075 0.51552 Alpha virt. eigenvalues -- 0.52378 0.53472 0.55280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.878257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.223813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114496 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176815 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 4.576347 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.835872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841547 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857144 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852086 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849353 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.702744 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.676144 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.976007 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.623790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.006259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786939 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.833066 Mulliken charges: 1 1 C -0.051147 2 C 0.121743 3 C -0.223813 4 C -0.114496 5 C -0.176815 6 C -0.138172 7 C -0.576347 8 C -0.835872 9 H 0.158453 10 H 0.142856 11 H 0.147914 12 H 0.150647 13 H 0.297256 14 H 0.323856 15 S 2.023993 16 O -0.623790 17 O -1.006259 18 H 0.213061 19 H 0.166934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051147 2 C 0.121743 3 C -0.065361 4 C 0.028359 5 C -0.028900 6 C 0.012475 7 C -0.066030 8 C -0.345082 15 S 2.023993 16 O -0.623790 17 O -1.006259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4662 Y= -0.1559 Z= -4.9501 Tot= 4.9745 N-N= 3.672078167461D+02 E-N=-6.579188528589D+02 KE=-3.583416859848D+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 0.027677837 0.090783355 0.007381919 2 6 -0.015294685 0.062947417 -0.003039961 3 6 0.010587190 -0.001159190 0.000266975 4 6 0.001607436 0.008325356 0.000006949 5 6 -0.001680353 0.009682661 -0.000827601 6 6 -0.009144781 -0.005292314 0.000334222 7 6 -0.345604499 0.623690532 -0.214173938 8 6 0.375059798 0.271041817 -0.216526040 9 1 -0.006109029 -0.000305633 0.000520596 10 1 -0.002600129 -0.004808735 0.000088395 11 1 0.002734903 -0.005044890 0.000076326 12 1 0.005789081 -0.000316145 0.000374389 13 1 -0.136994725 0.085666304 0.138234515 14 1 0.097734035 0.022501605 0.039137370 15 16 0.312725004 -0.323066986 -0.350849749 16 8 -0.427380833 -0.716471493 0.134713089 17 8 0.130091996 -0.170323143 0.574123387 18 1 -0.065164031 0.046014107 -0.080292565 19 1 0.045965785 0.006135376 -0.029548278 ------------------------------------------------------------------- Cartesian Forces: Max 0.716471493 RMS 0.201603448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.905070200 RMS 0.165244264 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01658 0.02061 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02240 0.04690 Eigenvalues --- 0.05784 0.06280 0.06718 0.08013 0.08068 Eigenvalues --- 0.09203 0.10074 0.10079 0.10441 0.11357 Eigenvalues --- 0.15734 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16728 0.22000 0.22595 0.23701 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35084 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.42018 0.43675 0.46218 Eigenvalues --- 0.47671 0.48700 1.06037 1.12443 2.69033 Eigenvalues --- 2.72197 RFO step: Lambda=-1.33388509D+00 EMin= 1.64727327D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.05484950 RMS(Int)= 0.00225391 Iteration 2 RMS(Cart)= 0.00228191 RMS(Int)= 0.00067820 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00067808 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.02177 0.00000 -0.00684 -0.00789 2.72423 R2 2.60834 0.00798 0.00000 0.00121 0.00114 2.60948 R3 2.75459 0.08729 0.00000 0.01879 0.01841 2.77300 R4 2.60845 0.01236 0.00000 0.00203 0.00197 2.61042 R5 2.75428 0.07485 0.00000 0.01324 0.01305 2.76734 R6 2.65490 -0.00431 0.00000 -0.00040 -0.00033 2.65457 R7 2.07664 -0.00611 0.00000 -0.00147 -0.00147 2.07517 R8 2.62665 -0.01627 0.00000 -0.00238 -0.00226 2.62439 R9 2.07919 -0.00547 0.00000 -0.00132 -0.00132 2.07787 R10 2.65491 -0.00448 0.00000 -0.00028 -0.00022 2.65469 R11 2.07917 -0.00574 0.00000 -0.00139 -0.00139 2.07778 R12 2.07660 -0.00579 0.00000 -0.00140 -0.00140 2.07520 R13 2.02201 0.17169 0.00000 0.04058 0.04058 2.06259 R14 2.65917 0.90507 0.00000 0.15172 0.15240 2.81157 R15 2.02201 0.09259 0.00000 0.02188 0.02188 2.04389 R16 2.02201 0.08103 0.00000 0.01915 0.01915 2.04116 R17 2.66013 0.62455 0.00000 0.10577 0.10656 2.76670 R18 2.02201 0.04806 0.00000 0.01136 0.01136 2.03337 R19 2.38244 0.63010 0.00000 0.06265 0.06265 2.44509 R20 2.38580 0.58877 0.00000 0.05900 0.05900 2.44480 A1 2.10144 -0.01341 0.00000 -0.00095 -0.00065 2.10079 A2 1.86809 0.10287 0.00000 0.01426 0.01301 1.88110 A3 2.31365 -0.08946 0.00000 -0.01332 -0.01240 2.30126 A4 2.10154 -0.02037 0.00000 -0.00156 -0.00135 2.10019 A5 1.86811 0.11588 0.00000 0.01500 0.01392 1.88202 A6 2.31354 -0.09551 0.00000 -0.01343 -0.01260 2.30094 A7 2.06738 0.02273 0.00000 0.00305 0.00284 2.07022 A8 2.11658 -0.01159 0.00000 -0.00159 -0.00148 2.11511 A9 2.09922 -0.01114 0.00000 -0.00147 -0.00136 2.09786 A10 2.11427 -0.00449 0.00000 -0.00172 -0.00175 2.11252 A11 2.07888 0.00211 0.00000 0.00082 0.00084 2.07972 A12 2.09003 0.00238 0.00000 0.00090 0.00091 2.09094 A13 2.11431 -0.00568 0.00000 -0.00185 -0.00189 2.11242 A14 2.09008 0.00298 0.00000 0.00096 0.00098 2.09106 A15 2.07880 0.00271 0.00000 0.00089 0.00091 2.07971 A16 2.06743 0.02123 0.00000 0.00303 0.00279 2.07023 A17 2.11664 -0.01085 0.00000 -0.00158 -0.00146 2.11518 A18 2.09911 -0.01038 0.00000 -0.00145 -0.00133 2.09778 A19 1.91508 -0.05865 0.00000 -0.01864 -0.01884 1.89624 A20 1.88815 0.05181 0.00000 0.02093 0.02111 1.90926 A21 1.91508 -0.08123 0.00000 -0.02438 -0.02472 1.89036 A22 1.91508 0.03186 0.00000 0.00806 0.00806 1.92314 A23 1.91517 -0.00151 0.00000 0.00009 -0.00033 1.91483 A24 1.91508 0.05824 0.00000 0.01414 0.01430 1.92938 A25 1.91511 -0.04732 0.00000 -0.01387 -0.01402 1.90108 A26 1.88802 0.12349 0.00000 0.03509 0.03552 1.92354 A27 1.91511 -0.06091 0.00000 -0.01666 -0.01712 1.89799 A28 1.91511 -0.01937 0.00000 -0.00466 -0.00488 1.91023 A29 1.91519 -0.00674 0.00000 -0.00235 -0.00247 1.91273 A30 1.91511 0.01217 0.00000 0.00284 0.00301 1.91812 A31 1.91241 -0.39405 0.00000 -0.08527 -0.08406 1.82835 A32 0.93011 0.62144 0.00000 0.15274 0.15309 1.08320 A33 1.88621 0.01371 0.00000 0.00768 0.01009 1.89630 A34 2.73986 0.27881 0.00000 0.08182 0.08523 2.82509 A35 1.29892 0.21906 0.00000 0.05582 0.05603 1.35495 A36 1.66378 -0.08490 0.00000 -0.01777 -0.01738 1.64640 D1 -0.00021 0.00215 0.00000 0.00066 0.00059 0.00038 D2 3.14148 0.02628 0.00000 0.00739 0.00747 -3.13424 D3 3.14143 -0.02742 0.00000 -0.00778 -0.00804 3.13339 D4 -0.00006 -0.00329 0.00000 -0.00105 -0.00116 -0.00123 D5 0.00021 -0.01158 0.00000 -0.00331 -0.00328 -0.00307 D6 -3.14138 -0.01173 0.00000 -0.00335 -0.00336 3.13844 D7 -3.14144 0.02682 0.00000 0.00765 0.00775 -3.13369 D8 0.00015 0.02667 0.00000 0.00760 0.00767 0.00782 D9 2.08888 0.10387 0.00000 0.03052 0.03040 2.11928 D10 0.00003 0.06835 0.00000 0.01905 0.01918 0.01921 D11 -2.08881 0.01401 0.00000 0.00356 0.00392 -2.08489 D12 -1.05266 0.06923 0.00000 0.02064 0.02041 -1.03226 D13 -3.14151 0.03371 0.00000 0.00917 0.00918 -3.13232 D14 1.05283 -0.02062 0.00000 -0.00632 -0.00608 1.04676 D15 0.00011 0.00866 0.00000 0.00241 0.00247 0.00258 D16 -3.14144 0.00866 0.00000 0.00240 0.00244 -3.13900 D17 3.14156 -0.02264 0.00000 -0.00632 -0.00631 3.13525 D18 0.00002 -0.02264 0.00000 -0.00633 -0.00635 -0.00632 D19 -2.08874 -0.08596 0.00000 -0.02463 -0.02472 -2.11346 D20 0.00007 -0.06289 0.00000 -0.01732 -0.01765 -0.01757 D21 2.08888 -0.00954 0.00000 -0.00253 -0.00283 2.08606 D22 1.05297 -0.05772 0.00000 -0.01675 -0.01675 1.03622 D23 -3.14140 -0.03465 0.00000 -0.00944 -0.00968 3.13211 D24 -1.05259 0.01870 0.00000 0.00535 0.00514 -1.04745 D25 -0.00001 -0.01001 0.00000 -0.00282 -0.00284 -0.00285 D26 3.14157 -0.00317 0.00000 -0.00089 -0.00091 3.14066 D27 3.14153 -0.01002 0.00000 -0.00281 -0.00280 3.13873 D28 -0.00007 -0.00317 0.00000 -0.00088 -0.00088 -0.00095 D29 0.00001 0.00047 0.00000 0.00014 0.00012 0.00013 D30 3.14145 0.00716 0.00000 0.00203 0.00203 -3.13970 D31 -3.14157 -0.00641 0.00000 -0.00180 -0.00182 3.13979 D32 -0.00013 0.00027 0.00000 0.00009 0.00009 -0.00004 D33 -0.00011 0.01038 0.00000 0.00294 0.00296 0.00284 D34 3.14148 0.01053 0.00000 0.00299 0.00304 -3.13867 D35 -3.14155 0.00374 0.00000 0.00106 0.00105 -3.14050 D36 0.00004 0.00389 0.00000 0.00111 0.00113 0.00117 D37 0.00001 -0.10986 0.00000 -0.03049 -0.02901 -0.02899 D38 2.83501 0.16772 0.00000 0.04493 0.04337 2.87838 D39 1.38598 0.02931 0.00000 0.01025 0.01046 1.39644 D40 -2.08883 -0.08844 0.00000 -0.02515 -0.02371 -2.11254 D41 0.74616 0.18914 0.00000 0.05027 0.04867 0.79483 D42 -0.70286 0.05073 0.00000 0.01559 0.01576 -0.68710 D43 2.08886 -0.14326 0.00000 -0.03923 -0.03771 2.05115 D44 -1.35933 0.13431 0.00000 0.03619 0.03466 -1.32467 D45 -2.80836 -0.00409 0.00000 0.00151 0.00175 -2.80660 D46 -0.00005 0.10778 0.00000 0.02982 0.02844 0.02839 D47 -0.66728 -0.08353 0.00000 -0.02395 -0.02353 -0.69081 D48 -1.81597 -0.05023 0.00000 -0.01196 -0.01106 -1.82703 D49 2.08876 0.11325 0.00000 0.03135 0.02999 2.11875 D50 1.42153 -0.07805 0.00000 -0.02242 -0.02198 1.39955 D51 0.27285 -0.04475 0.00000 -0.01043 -0.00952 0.26333 D52 -2.08887 0.10040 0.00000 0.02730 0.02576 -2.06310 D53 -2.75609 -0.09090 0.00000 -0.02647 -0.02621 -2.78230 D54 2.37841 -0.05760 0.00000 -0.01448 -0.01374 2.36466 Item Value Threshold Converged? Maximum Force 0.905070 0.000450 NO RMS Force 0.165244 0.000300 NO Maximum Displacement 0.432310 0.001800 NO RMS Displacement 0.055380 0.001200 NO Predicted change in Energy=-5.005116D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.204268 -0.438262 0.003655 2 6 0 -2.762676 -0.443053 0.001832 3 6 0 -2.061111 0.746891 -0.004186 4 6 0 -2.781716 1.952717 -0.005273 5 6 0 -4.170478 1.956981 -0.003811 6 6 0 -4.898381 0.755477 -0.001043 7 6 0 -4.656985 -1.834079 -0.001225 8 6 0 -2.318872 -1.838589 -0.002462 9 1 0 -0.963061 0.759607 -0.008084 10 1 0 -2.232303 2.905168 -0.009154 11 1 0 -4.714126 2.912686 -0.006505 12 1 0 -5.996358 0.774918 -0.002686 13 1 0 -5.276457 -2.003122 0.881382 14 1 0 -1.708774 -2.014848 0.871268 15 16 0 -3.474663 -2.736986 0.020728 16 8 0 -4.631194 -3.245759 0.299536 17 8 0 -3.037410 -2.816608 1.235726 18 1 0 -5.243240 -1.998016 -0.895232 19 1 0 -1.736707 -2.013599 -0.890298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441602 0.000000 3 C 2.449035 1.381374 0.000000 4 C 2.782178 2.395856 1.404738 0.000000 5 C 2.395493 2.782463 2.431819 1.388769 0.000000 6 C 1.380879 2.449025 2.837285 2.431805 1.404800 7 C 1.467407 2.350186 3.660598 4.225693 3.822150 8 C 2.348546 1.464411 2.598297 3.819455 4.223126 9 H 3.455496 2.164510 1.098131 2.175092 3.423630 10 H 3.881666 3.389985 2.165061 1.099560 2.157685 11 H 3.389530 3.881909 3.424787 2.157719 1.099515 12 H 2.164124 3.455456 3.935346 3.423615 2.175112 13 H 2.090162 3.086506 4.322644 4.760100 4.205849 14 H 3.076665 2.082587 2.918521 4.202512 4.754069 15 S 2.411793 2.401960 3.759807 4.740692 4.745322 16 O 2.855144 3.381589 4.758027 5.526086 5.231900 17 O 2.921658 2.689189 3.897316 4.934767 5.060380 18 H 2.078531 3.061998 4.295860 4.739137 4.193739 19 H 3.060996 2.077288 2.917317 4.196067 4.740739 6 7 8 9 10 6 C 0.000000 7 C 2.600783 0.000000 8 C 3.658285 2.338118 0.000000 9 H 3.935329 4.513572 2.930679 0.000000 10 H 3.424793 5.323496 4.744551 2.492872 0.000000 11 H 2.165071 4.747112 5.320890 4.325072 2.481836 12 H 1.098150 2.932710 4.511576 5.033323 4.325056 13 H 2.920870 1.091474 3.091206 5.198962 5.843905 14 H 4.313841 3.079915 1.080135 3.004488 5.025513 15 S 3.771570 1.487820 1.464072 4.305245 5.777391 16 O 4.021396 1.443593 2.723630 5.439925 6.609377 17 O 4.213384 2.262396 1.733761 4.317326 5.910723 18 H 2.915514 1.081581 3.061761 5.168312 5.821691 19 H 4.295899 3.057892 1.076011 3.011230 5.021583 11 12 13 14 15 11 H 0.000000 12 H 2.492826 0.000000 13 H 5.026900 3.002888 0.000000 14 H 5.838084 5.189409 3.567717 0.000000 15 S 5.784099 4.323535 2.127379 2.088843 0.000000 16 O 6.166602 4.256860 1.516264 3.222198 1.293888 17 O 6.097485 4.815402 2.408454 1.594027 1.293735 18 H 5.018445 3.008819 1.776932 3.951361 2.124364 19 H 5.823607 5.168008 3.958382 1.761788 2.091352 16 17 18 19 16 O 0.000000 17 O 1.897569 0.000000 18 H 1.832739 3.174391 0.000000 19 H 3.363328 2.618517 3.506571 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526098 0.697559 -0.062297 2 6 0 0.612710 -0.739962 -0.127459 3 6 0 1.841313 -1.368347 -0.065322 4 6 0 2.995318 -0.578069 0.065144 5 6 0 2.911554 0.806764 0.127596 6 6 0 1.670045 1.460881 0.062414 7 6 0 -0.890680 1.066114 -0.163238 8 6 0 -0.747099 -1.265286 -0.266940 9 1 0 1.923766 -2.462201 -0.116095 10 1 0 3.977870 -1.068989 0.116341 11 1 0 3.828073 1.405805 0.227975 12 1 0 1.620030 2.556844 0.110337 13 1 0 -1.168787 1.630717 0.728500 14 1 0 -0.953860 -1.926610 0.561669 15 16 0 -1.715802 -0.167506 -0.267948 16 8 0 -2.317454 0.941750 0.017904 17 8 0 -1.864724 -0.667362 0.915992 18 1 0 -1.019203 1.684407 -1.041311 19 1 0 -0.813188 -1.812913 -1.190810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8594504 0.8354072 0.6830983 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 361.2414609429 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000774 0.002138 -0.001894 Ang= -0.34 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) = 0.646864525834 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0183 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 0.024234695 0.058659157 0.001375800 2 6 -0.020590462 0.045999771 -0.001273136 3 6 0.010783416 -0.003100806 0.000417264 4 6 0.002699481 0.008048688 -0.000268506 5 6 -0.002680651 0.008775132 -0.000410982 6 6 -0.008498691 -0.003557780 0.000394896 7 6 -0.238025912 0.328092552 -0.100356063 8 6 0.277761125 0.201908052 -0.177352930 9 1 -0.005511003 -0.000134481 0.000571715 10 1 -0.002364005 -0.004572334 0.000144470 11 1 0.002419122 -0.004534526 0.000162237 12 1 0.005244792 -0.000499002 0.000418533 13 1 -0.065967718 0.047842633 0.055726800 14 1 0.067601988 0.016937220 0.028744663 15 16 0.133462050 -0.171216822 -0.174874162 16 8 -0.304970364 -0.429129041 -0.000845987 17 8 0.127232578 -0.128162885 0.426146980 18 1 -0.042079004 0.021928917 -0.035341298 19 1 0.039248563 0.006715554 -0.023380294 ------------------------------------------------------------------- Cartesian Forces: Max 0.429129041 RMS 0.127109583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.521234948 RMS 0.104265202 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-01 DEPred=-5.01D-01 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8317D-01 Trust test= 8.33D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09137582 RMS(Int)= 0.01534288 Iteration 2 RMS(Cart)= 0.02499128 RMS(Int)= 0.00318206 Iteration 3 RMS(Cart)= 0.00046323 RMS(Int)= 0.00313287 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00313287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72423 0.02639 -0.01579 0.00000 -0.02202 2.70221 R2 2.60948 0.00574 0.00228 0.00000 0.00188 2.61136 R3 2.77300 0.06636 0.03682 0.00000 0.03448 2.80748 R4 2.61042 0.00709 0.00395 0.00000 0.00361 2.61403 R5 2.76734 0.05598 0.02611 0.00000 0.02488 2.79221 R6 2.65457 -0.00109 -0.00065 0.00000 -0.00024 2.65433 R7 2.07517 -0.00551 -0.00295 0.00000 -0.00295 2.07222 R8 2.62439 -0.00777 -0.00451 0.00000 -0.00378 2.62061 R9 2.07787 -0.00514 -0.00264 0.00000 -0.00264 2.07523 R10 2.65469 -0.00062 -0.00045 0.00000 -0.00011 2.65457 R11 2.07778 -0.00514 -0.00277 0.00000 -0.00277 2.07501 R12 2.07520 -0.00525 -0.00279 0.00000 -0.00279 2.07241 R13 2.06259 0.07509 0.08116 0.00000 0.08116 2.14375 R14 2.81157 0.52123 0.30480 0.00000 0.30855 3.12012 R15 2.04389 0.04870 0.04377 0.00000 0.04377 2.08766 R16 2.04116 0.05867 0.03830 0.00000 0.03830 2.07946 R17 2.76670 0.44748 0.21312 0.00000 0.21754 2.98424 R18 2.03337 0.03943 0.02272 0.00000 0.02272 2.05608 R19 2.44509 0.44115 0.12530 0.00000 0.12530 2.57040 R20 2.44480 0.45110 0.11800 0.00000 0.11800 2.56281 A1 2.10079 -0.01138 -0.00130 0.00000 0.00044 2.10123 A2 1.88110 0.06890 0.02601 0.00000 0.01858 1.89968 A3 2.30126 -0.05770 -0.02479 0.00000 -0.01938 2.28188 A4 2.10019 -0.01167 -0.00269 0.00000 -0.00143 2.09876 A5 1.88202 0.07314 0.02783 0.00000 0.02147 1.90349 A6 2.30094 -0.06156 -0.02520 0.00000 -0.02026 2.28068 A7 2.07022 0.01366 0.00568 0.00000 0.00444 2.07465 A8 2.11511 -0.00690 -0.00296 0.00000 -0.00234 2.11277 A9 2.09786 -0.00675 -0.00272 0.00000 -0.00210 2.09577 A10 2.11252 -0.00214 -0.00350 0.00000 -0.00367 2.10885 A11 2.07972 0.00082 0.00167 0.00000 0.00175 2.08148 A12 2.09094 0.00131 0.00182 0.00000 0.00190 2.09284 A13 2.11242 -0.00243 -0.00378 0.00000 -0.00403 2.10839 A14 2.09106 0.00135 0.00196 0.00000 0.00208 2.09314 A15 2.07971 0.00107 0.00182 0.00000 0.00194 2.08164 A16 2.07023 0.01393 0.00558 0.00000 0.00419 2.07442 A17 2.11518 -0.00739 -0.00292 0.00000 -0.00222 2.11296 A18 2.09778 -0.00654 -0.00266 0.00000 -0.00197 2.09581 A19 1.89624 -0.01929 -0.03768 0.00000 -0.03834 1.85790 A20 1.90926 0.01346 0.04223 0.00000 0.04341 1.95267 A21 1.89036 -0.04454 -0.04945 0.00000 -0.05193 1.83843 A22 1.92314 0.01727 0.01611 0.00000 0.01567 1.93880 A23 1.91483 -0.00928 -0.00067 0.00000 -0.00321 1.91162 A24 1.92938 0.04038 0.02860 0.00000 0.02977 1.95915 A25 1.90108 -0.02468 -0.02805 0.00000 -0.02902 1.87207 A26 1.92354 0.03582 0.07104 0.00000 0.07365 1.99719 A27 1.89799 -0.02373 -0.03424 0.00000 -0.03698 1.86100 A28 1.91023 0.00391 -0.00975 0.00000 -0.01116 1.89907 A29 1.91273 -0.01294 -0.00494 0.00000 -0.00567 1.90706 A30 1.91812 0.02088 0.00602 0.00000 0.00713 1.92525 A31 1.82835 -0.19332 -0.16811 0.00000 -0.16084 1.66751 A32 1.08320 0.33810 0.30618 0.00000 0.30003 1.38324 A33 1.89630 0.03076 0.02018 0.00000 0.03436 1.93067 A34 2.82509 0.19368 0.17046 0.00000 0.18286 3.00795 A35 1.35495 0.12436 0.11206 0.00000 0.11418 1.46913 A36 1.64640 -0.02574 -0.03475 0.00000 -0.03434 1.61206 D1 0.00038 0.00165 0.00118 0.00000 0.00082 0.00120 D2 -3.13424 0.01396 0.01493 0.00000 0.01547 -3.11877 D3 3.13339 -0.01716 -0.01608 0.00000 -0.01780 3.11559 D4 -0.00123 -0.00485 -0.00233 0.00000 -0.00316 -0.00438 D5 -0.00307 -0.00677 -0.00656 0.00000 -0.00655 -0.00962 D6 3.13844 -0.00700 -0.00672 0.00000 -0.00691 3.13153 D7 -3.13369 0.01647 0.01550 0.00000 0.01647 -3.11722 D8 0.00782 0.01624 0.01535 0.00000 0.01611 0.02393 D9 2.11928 0.05899 0.06080 0.00000 0.06057 2.17985 D10 0.01921 0.04161 0.03836 0.00000 0.03970 0.05891 D11 -2.08489 0.01152 0.00784 0.00000 0.01058 -2.07431 D12 -1.03226 0.03764 0.04081 0.00000 0.03953 -0.99272 D13 -3.13232 0.02027 0.01836 0.00000 0.01867 -3.11366 D14 1.04676 -0.00982 -0.01215 0.00000 -0.01045 1.03630 D15 0.00258 0.00441 0.00495 0.00000 0.00539 0.00796 D16 -3.13900 0.00394 0.00488 0.00000 0.00512 -3.13387 D17 3.13525 -0.01062 -0.01262 0.00000 -0.01265 3.12261 D18 -0.00632 -0.01109 -0.01269 0.00000 -0.01291 -0.01923 D19 -2.11346 -0.04632 -0.04944 0.00000 -0.05002 -2.16348 D20 -0.01757 -0.03509 -0.03529 0.00000 -0.03763 -0.05520 D21 2.08606 -0.00244 -0.00565 0.00000 -0.00773 2.07833 D22 1.03622 -0.03245 -0.03350 0.00000 -0.03348 1.00274 D23 3.13211 -0.02122 -0.01936 0.00000 -0.02109 3.11102 D24 -1.04745 0.01143 0.01028 0.00000 0.00882 -1.03863 D25 -0.00285 -0.00533 -0.00568 0.00000 -0.00587 -0.00871 D26 3.14066 -0.00184 -0.00182 0.00000 -0.00197 3.13869 D27 3.13873 -0.00487 -0.00561 0.00000 -0.00561 3.13312 D28 -0.00095 -0.00137 -0.00175 0.00000 -0.00172 -0.00266 D29 0.00013 0.00014 0.00024 0.00000 0.00011 0.00024 D30 -3.13970 0.00392 0.00407 0.00000 0.00416 -3.13554 D31 3.13979 -0.00337 -0.00364 0.00000 -0.00381 3.13598 D32 -0.00004 0.00040 0.00019 0.00000 0.00024 0.00021 D33 0.00284 0.00595 0.00591 0.00000 0.00611 0.00896 D34 -3.13867 0.00618 0.00607 0.00000 0.00647 -3.13220 D35 -3.14050 0.00220 0.00211 0.00000 0.00209 -3.13841 D36 0.00117 0.00243 0.00227 0.00000 0.00244 0.00361 D37 -0.02899 -0.05678 -0.05801 0.00000 -0.05191 -0.08090 D38 2.87838 0.10784 0.08674 0.00000 0.08326 2.96164 D39 1.39644 0.02539 0.02092 0.00000 0.02095 1.41739 D40 -2.11254 -0.05199 -0.04742 0.00000 -0.04198 -2.15452 D41 0.79483 0.11263 0.09733 0.00000 0.09319 0.88802 D42 -0.68710 0.03018 0.03152 0.00000 0.03088 -0.65623 D43 2.05115 -0.07846 -0.07543 0.00000 -0.06946 1.98169 D44 -1.32467 0.08616 0.06932 0.00000 0.06571 -1.25896 D45 -2.80660 0.00371 0.00350 0.00000 0.00340 -2.80321 D46 0.02839 0.05442 0.05689 0.00000 0.05146 0.07985 D47 -0.69081 -0.01628 -0.04705 0.00000 -0.04645 -0.73725 D48 -1.82703 -0.03315 -0.02213 0.00000 -0.01695 -1.84398 D49 2.11875 0.04858 0.05997 0.00000 0.05437 2.17312 D50 1.39955 -0.02212 -0.04397 0.00000 -0.04353 1.35602 D51 0.26333 -0.03899 -0.01904 0.00000 -0.01403 0.24929 D52 -2.06310 0.04807 0.05153 0.00000 0.04481 -2.01829 D53 -2.78230 -0.02263 -0.05242 0.00000 -0.05309 -2.83539 D54 2.36466 -0.03950 -0.02749 0.00000 -0.02359 2.34107 Item Value Threshold Converged? Maximum Force 0.521235 0.000450 NO RMS Force 0.104265 0.000300 NO Maximum Displacement 0.860955 0.001800 NO RMS Displacement 0.112377 0.001200 NO Predicted change in Energy=-2.214189D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.206506 -0.392979 0.013926 2 6 0 -2.776674 -0.410085 0.007724 3 6 0 -2.065646 0.776288 -0.013230 4 6 0 -2.772093 1.990307 -0.018398 5 6 0 -4.158767 2.005661 -0.013207 6 6 0 -4.891371 0.807132 -0.002361 7 6 0 -4.703206 -1.793076 0.000541 8 6 0 -2.310898 -1.812281 -0.003610 9 1 0 -0.969145 0.778431 -0.025468 10 1 0 -2.214034 2.936003 -0.032219 11 1 0 -4.696070 2.963220 -0.023121 12 1 0 -5.987726 0.832983 -0.007261 13 1 0 -5.393458 -1.897626 0.894709 14 1 0 -1.647197 -1.942913 0.864334 15 16 0 -3.467066 -2.885208 0.073489 16 8 0 -4.538204 -3.701357 0.265048 17 8 0 -3.045657 -3.044805 1.352616 18 1 0 -5.289286 -1.886246 -0.931277 19 1 0 -1.735773 -1.941925 -0.918070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429948 0.000000 3 C 2.439510 1.383287 0.000000 4 C 2.781841 2.400539 1.404613 0.000000 5 C 2.399268 2.783244 2.427451 1.386769 0.000000 6 C 1.381873 2.440013 2.825915 2.427241 1.404740 7 C 1.485652 2.371548 3.682193 4.247770 3.837578 8 C 2.368134 1.477576 2.600179 3.830483 4.241626 9 H 3.443001 2.163523 1.096571 2.172399 3.417592 10 H 3.879974 3.393298 2.164890 1.098163 2.155896 11 H 3.391919 3.881265 3.420804 2.155984 1.098049 12 H 2.162446 3.443297 3.922495 3.417575 2.172625 13 H 2.109170 3.138005 4.364459 4.777169 4.193378 14 H 3.110555 2.087836 2.887779 4.185072 4.761228 15 S 2.600293 2.570447 3.921485 4.925655 4.940300 16 O 3.334434 3.741881 5.122527 5.966115 5.726382 17 O 3.189333 2.970326 4.174531 5.225598 5.348990 18 H 2.072600 3.061698 4.280626 4.711399 4.155462 19 H 3.061433 2.070532 2.883787 4.164831 4.719440 6 7 8 9 10 6 C 0.000000 7 C 2.607010 0.000000 8 C 3.676979 2.392389 0.000000 9 H 3.922399 4.533931 2.917630 0.000000 10 H 3.420690 5.344272 4.749359 2.490966 0.000000 11 H 2.165014 4.756360 5.338055 4.320102 2.482202 12 H 1.096671 2.923395 4.529514 5.018910 4.320194 13 H 2.893535 1.134423 3.211921 5.251909 5.859344 14 H 4.340343 3.179274 1.100405 2.942314 4.992888 15 S 3.958254 1.651095 1.579190 4.435273 5.955482 16 O 4.530200 1.933578 2.932862 5.735074 7.038799 17 O 4.481076 2.478387 1.974421 4.563787 6.195114 18 H 2.876719 1.104743 3.120390 5.156027 5.789609 19 H 4.284115 3.109930 1.088032 2.963914 4.980727 11 12 13 14 15 11 H 0.000000 12 H 2.491292 0.000000 13 H 4.995656 2.936483 0.000000 14 H 5.844086 5.225464 3.746658 0.000000 15 S 5.976947 4.492793 2.315320 2.196652 0.000000 16 O 6.672671 4.768176 2.093174 3.436451 1.360196 17 O 6.380665 5.053937 2.652898 1.846153 1.356180 18 H 4.969303 2.955644 1.828991 4.061065 2.308239 19 H 5.798684 5.158371 4.082498 1.784604 2.206887 16 17 18 19 16 O 0.000000 17 O 1.959990 0.000000 18 H 2.299988 3.404747 0.000000 19 H 3.514113 2.843969 3.553974 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637389 0.709304 -0.043154 2 6 0 0.703071 -0.716463 -0.130489 3 6 0 1.925499 -1.362046 -0.081755 4 6 0 3.092583 -0.594210 0.064125 5 6 0 3.027726 0.788506 0.147892 6 6 0 1.792870 1.455574 0.089190 7 6 0 -0.782202 1.132176 -0.157622 8 6 0 -0.663495 -1.253215 -0.296690 9 1 0 1.991709 -2.454178 -0.154763 10 1 0 4.066262 -1.100304 0.106324 11 1 0 3.949928 1.374647 0.256042 12 1 0 1.756026 2.550061 0.147728 13 1 0 -1.005224 1.760539 0.760167 14 1 0 -0.832340 -1.974237 0.517256 15 16 0 -1.803671 -0.161405 -0.254388 16 8 0 -2.693789 0.852104 -0.079399 17 8 0 -2.051753 -0.667357 0.979181 18 1 0 -0.825772 1.768024 -1.059984 19 1 0 -0.678164 -1.777808 -1.249791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8429767 0.7390003 0.6199623 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9364803025 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002003 0.003754 -0.000775 Ang= -0.50 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) = 0.213142533194 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0061 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 0.013005392 0.009545943 -0.000159542 2 6 -0.022406652 0.018419444 -0.000223636 3 6 0.010815953 -0.004136618 0.000440843 4 6 0.005567076 0.006504284 -0.000586452 5 6 -0.005412109 0.006575699 -0.000342661 6 6 -0.008708858 -0.000607112 0.000334526 7 6 -0.087102439 0.143284657 -0.040859268 8 6 0.148663795 0.097133188 -0.113208422 9 1 -0.004431714 0.000080895 0.000600070 10 1 -0.001895446 -0.004008642 0.000307224 11 1 0.001820308 -0.003731566 0.000298658 12 1 0.004305674 -0.000496845 0.000518056 13 1 -0.003001718 -0.001389025 -0.005470551 14 1 0.028284366 0.005729720 0.013955597 15 16 -0.067994185 -0.003678595 0.021421828 16 8 -0.127679278 -0.214407561 -0.084460074 17 8 0.104910874 -0.056350595 0.219647559 18 1 -0.015514012 -0.003144486 0.000989970 19 1 0.026772974 0.004677217 -0.013203729 ------------------------------------------------------------------- Cartesian Forces: Max 0.219647559 RMS 0.061392461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.246398731 RMS 0.047607912 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.212 exceeds DXMaxT= 0.505 scaled by 0.833 Quartic linear search produced a step of 1.66556. Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 1 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 2 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 3 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 4 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 5 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 6 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 7 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 8 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry= 9 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01206127 RMS(Int)= 0.09711057 Iteration 2 RMS(Cart)= 0.00426284 RMS(Int)= 0.09475749 Iteration 3 RMS(Cart)= 0.00403383 RMS(Int)= 0.09253443 Iteration 4 RMS(Cart)= 0.00382758 RMS(Int)= 0.09042800 Iteration 5 RMS(Cart)= 0.00364045 RMS(Int)= 0.08842696 Iteration 6 RMS(Cart)= 0.00346960 RMS(Int)= 0.08652180 Iteration 7 RMS(Cart)= 0.00331280 RMS(Int)= 0.08470434 Iteration 8 RMS(Cart)= 0.00316824 RMS(Int)= 0.08296749 Iteration 9 RMS(Cart)= 0.00303443 RMS(Int)= 0.08130504 Iteration 10 RMS(Cart)= 0.00291013 RMS(Int)= 0.07971150 Iteration 11 RMS(Cart)= 0.00279427 RMS(Int)= 0.07818205 Iteration 12 RMS(Cart)= 0.00268594 RMS(Int)= 0.07671236 Iteration 13 RMS(Cart)= 0.00258433 RMS(Int)= 0.07529859 Iteration 14 RMS(Cart)= 0.00248874 RMS(Int)= 0.07393729 Iteration 15 RMS(Cart)= 0.00239591 RMS(Int)= 0.07262662 Iteration 16 RMS(Cart)= 0.00230264 RMS(Int)= 0.07136636 Iteration 17 RMS(Cart)= 0.00220917 RMS(Int)= 0.07015674 Iteration 18 RMS(Cart)= 0.00212087 RMS(Int)= 0.06899471 Iteration 19 RMS(Cart)= 0.00203691 RMS(Int)= 0.06787758 Iteration 20 RMS(Cart)= 0.00195628 RMS(Int)= 0.06680293 Iteration 21 RMS(Cart)= 0.00187749 RMS(Int)= 0.06576830 Iteration 22 RMS(Cart)= 0.00179742 RMS(Int)= 0.06476894 Iteration 23 RMS(Cart)= 0.00170492 RMS(Int)= 0.06359536 Iteration 24 RMS(Cart)= 0.00073731 RMS(Int)= 0.52209173 Iteration 25 RMS(Cart)= 0.07819233 RMS(Int)= 0.50941883 Iteration 26 RMS(Cart)= 0.03196660 RMS(Int)= 0.48599566 Iteration 27 RMS(Cart)= 0.00357947 RMS(Int)= 0.45697346 Iteration 28 RMS(Cart)= 0.00241839 RMS(Int)= 0.42460056 Iteration 29 RMS(Cart)= 0.00299597 RMS(Int)= 0.39561264 Iteration 30 RMS(Cart)= 0.00198803 RMS(Int)= 0.38480131 Iteration 31 RMS(Cart)= 0.00076030 RMS(Int)= 0.38163008 Iteration 32 RMS(Cart)= 0.00067631 RMS(Int)= 0.37889231 Iteration 33 RMS(Cart)= 0.00064693 RMS(Int)= 0.37629196 Iteration 34 RMS(Cart)= 0.00061973 RMS(Int)= 0.37373742 Iteration 35 RMS(Cart)= 0.00059920 RMS(Int)= 0.37120052 Iteration 36 RMS(Cart)= 0.00058308 RMS(Int)= 0.36865777 Iteration 37 RMS(Cart)= 0.00057018 RMS(Int)= 0.36608475 Iteration 38 RMS(Cart)= 0.00055984 RMS(Int)= 0.36344948 Iteration 39 RMS(Cart)= 0.00055179 RMS(Int)= 0.36069974 Iteration 40 RMS(Cart)= 0.00054617 RMS(Int)= 0.35772697 Iteration 41 RMS(Cart)= 0.00054398 RMS(Int)= 0.35421105 Iteration 42 RMS(Cart)= 0.00054796 RMS(Int)= 0.34787124 Iteration 43 RMS(Cart)= 0.00058405 RMS(Int)= 0.17264247 New curvilinear step failed, DQL= 5.44D+00 SP=-3.00D-01. ITry=10 IFail=1 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03760794 RMS(Int)= 0.08275031 XScale= 4.86244586 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.03759636 RMS(Int)= 0.07512995 XScale= 1.49775165 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.03697166 RMS(Int)= 0.51756453 XScale= 0.20510847 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.02218300 RMS(Int)= 0.52912591 XScale= 0.20108386 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00443660 RMS(Int)= 0.08848727 XScale= 1.15348698 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00439878 RMS(Int)= 0.18406564 XScale= 0.53588871 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00422283 RMS(Int)= 0.16992074 XScale= 0.57935519 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00084457 RMS(Int)= 0.09250807 XScale= 1.08972801 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00084285 RMS(Int)= 0.09783349 XScale= 1.01924354 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00084079 RMS(Int)= 0.10527270 XScale= 0.93873630 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00082734 RMS(Int)= 0.10511605 XScale= 0.94025891 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00016547 RMS(Int)= 0.09899054 XScale= 1.00545496 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00016538 RMS(Int)= 0.10022289 XScale= 0.99131097 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00016512 RMS(Int)= 0.10022081 XScale= 0.99133435 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.09922627 XScale= 1.00270422 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00003302 RMS(Int)= 0.09946495 XScale= 0.99993952 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00003302 RMS(Int)= 0.09970667 XScale= 0.99716063 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.09970651 XScale= 0.99716242 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.09951285 XScale= 0.99938703 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.09956087 XScale= 0.99883397 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.09956087 XScale= 0.99883401 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.09952244 XScale= 0.99927654 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.09953203 XScale= 0.99916603 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.09954163 XScale= 0.99905550 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.09955123 XScale= 0.99894494 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.09955123 XScale= 0.99894495 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.09954355 XScale= 0.99903339 RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.09954547 XScale= 0.99901129 RedQX1 iteration 15 Try 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.09954739 XScale= 0.99898918 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.09954739 XScale= 0.99898918 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.09954585 XScale= 0.99900686 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70221 0.01710 -0.03668 0.00000 -0.01979 2.68242 R2 2.61136 0.00445 0.00313 0.00000 0.00124 2.61260 R3 2.80748 0.01928 0.05743 0.00000 0.02381 2.83129 R4 2.61403 0.00259 0.00602 0.00000 0.00260 2.61663 R5 2.79221 0.02544 0.04143 0.00000 0.01723 2.80945 R6 2.65433 0.00134 -0.00039 0.00000 0.00015 2.65448 R7 2.07222 -0.00444 -0.00491 0.00000 -0.00204 2.07018 R8 2.62061 0.00222 -0.00630 0.00000 -0.00232 2.61830 R9 2.07523 -0.00442 -0.00440 0.00000 -0.00180 2.07343 R10 2.65457 0.00180 -0.00019 0.00000 0.00013 2.65470 R11 2.07501 -0.00415 -0.00461 0.00000 -0.00196 2.07305 R12 2.07241 -0.00432 -0.00465 0.00000 -0.00200 2.07040 R13 2.14375 -0.00236 0.13518 0.00000 0.06156 2.20531 R14 3.12012 0.16299 0.51390 0.00000 0.22975 3.34987 R15 2.08766 0.00766 0.07290 0.00000 0.03412 2.12178 R16 2.07946 0.02739 0.06380 0.00000 0.02955 2.10902 R17 2.98424 0.21502 0.36233 0.00000 0.16595 3.15019 R18 2.05608 0.02469 0.03784 0.00000 0.01752 2.07360 R19 2.57040 0.21730 0.20870 0.00000 0.12419 2.69458 R20 2.56281 0.24640 0.19654 0.00000 0.08794 2.65075 A1 2.10123 -0.00570 0.00073 0.00000 0.00134 2.10257 A2 1.89968 0.02914 0.03095 0.00000 0.00916 1.90884 A3 2.28188 -0.02369 -0.03228 0.00000 -0.01102 2.27085 A4 2.09876 -0.00257 -0.00238 0.00000 -0.00036 2.09840 A5 1.90349 0.03054 0.03575 0.00000 0.01209 1.91558 A6 2.28068 -0.02806 -0.03374 0.00000 -0.01204 2.26864 A7 2.07465 0.00413 0.00739 0.00000 0.00255 2.07720 A8 2.11277 -0.00198 -0.00389 0.00000 -0.00134 2.11142 A9 2.09577 -0.00215 -0.00350 0.00000 -0.00120 2.09456 A10 2.10885 -0.00045 -0.00611 0.00000 -0.00280 2.10606 A11 2.08148 -0.00019 0.00292 0.00000 0.00133 2.08281 A12 2.09284 0.00064 0.00316 0.00000 0.00145 2.09429 A13 2.10839 -0.00035 -0.00671 0.00000 -0.00311 2.10528 A14 2.09314 0.00041 0.00347 0.00000 0.00157 2.09471 A15 2.08164 -0.00007 0.00323 0.00000 0.00151 2.08315 A16 2.07442 0.00490 0.00698 0.00000 0.00229 2.07671 A17 2.11296 -0.00287 -0.00370 0.00000 -0.00122 2.11173 A18 2.09581 -0.00204 -0.00328 0.00000 -0.00107 2.09474 A19 1.85790 0.01293 -0.06385 0.00000 -0.02670 1.83121 A20 1.95267 0.00043 0.07230 0.00000 0.03006 1.98274 A21 1.83843 -0.01098 -0.08650 0.00000 -0.03925 1.79917 A22 1.93880 -0.01208 0.02609 0.00000 0.01178 1.95059 A23 1.91162 -0.00609 -0.00535 0.00000 -0.00587 1.90575 A24 1.95915 0.01571 0.04958 0.00000 0.02346 1.98261 A25 1.87207 0.00004 -0.04833 0.00000 -0.02178 1.85029 A26 1.99719 -0.01931 0.12267 0.00000 0.05267 2.04987 A27 1.86100 0.00002 -0.06160 0.00000 -0.02816 1.83284 A28 1.89907 0.00695 -0.01858 0.00000 -0.00759 1.89148 A29 1.90706 -0.01189 -0.00944 0.00000 -0.00546 1.90159 A30 1.92525 0.02317 0.01187 0.00000 0.00694 1.93219 A31 1.66751 -0.04365 -0.26788 0.00000 -0.10858 1.55894 A32 1.38324 0.13284 0.49972 0.00000 0.19862 1.58185 A33 1.93067 0.03702 0.05724 0.00000 0.03174 1.96241 A34 3.00795 0.12958 0.30456 0.00000 0.12840 3.13635 A35 1.46913 0.03643 0.19017 0.00000 0.08315 1.55228 A36 1.61206 0.02540 -0.05719 0.00000 -0.02723 1.58483 D1 0.00120 0.00106 0.00137 0.00000 0.00054 0.00174 D2 -3.11877 0.00557 0.02576 0.00000 0.01153 -3.10723 D3 3.11559 -0.00767 -0.02965 0.00000 -0.01396 3.10162 D4 -0.00438 -0.00316 -0.00526 0.00000 -0.00297 -0.00735 D5 -0.00962 -0.00291 -0.01091 0.00000 -0.00493 -0.01455 D6 3.13153 -0.00284 -0.01151 0.00000 -0.00531 3.12623 D7 -3.11722 0.00696 0.02743 0.00000 0.01255 -3.10468 D8 0.02393 0.00703 0.02683 0.00000 0.01217 0.03610 D9 2.17985 0.01660 0.10088 0.00000 0.04350 2.22334 D10 0.05891 0.02277 0.06613 0.00000 0.02899 0.08790 D11 -2.07431 0.01042 0.01763 0.00000 0.00903 -2.06528 D12 -0.99272 0.00719 0.06584 0.00000 0.02746 -0.96527 D13 -3.11366 0.01336 0.03109 0.00000 0.01295 -3.10071 D14 1.03630 0.00101 -0.01741 0.00000 -0.00700 1.02930 D15 0.00796 0.00137 0.00897 0.00000 0.00414 0.01210 D16 -3.13387 0.00092 0.00854 0.00000 0.00384 -3.13003 D17 3.12261 -0.00333 -0.02106 0.00000 -0.00898 3.11363 D18 -0.01923 -0.00377 -0.02150 0.00000 -0.00928 -0.02851 D19 -2.16348 -0.01396 -0.08332 0.00000 -0.03602 -2.19951 D20 -0.05520 -0.01734 -0.06267 0.00000 -0.02826 -0.08346 D21 2.07833 -0.00023 -0.01287 0.00000 -0.00644 2.07189 D22 1.00274 -0.00937 -0.05576 0.00000 -0.02387 0.97887 D23 3.11102 -0.01275 -0.03512 0.00000 -0.01611 3.09491 D24 -1.03863 0.00436 0.01469 0.00000 0.00571 -1.03292 D25 -0.00871 -0.00193 -0.00977 0.00000 -0.00442 -0.01313 D26 3.13869 -0.00084 -0.00329 0.00000 -0.00151 3.13718 D27 3.13312 -0.00149 -0.00934 0.00000 -0.00412 3.12900 D28 -0.00266 -0.00040 -0.00286 0.00000 -0.00122 -0.00388 D29 0.00024 0.00005 0.00018 0.00000 0.00003 0.00027 D30 -3.13554 0.00137 0.00694 0.00000 0.00316 -3.13238 D31 3.13598 -0.00105 -0.00635 0.00000 -0.00290 3.13309 D32 0.00021 0.00027 0.00041 0.00000 0.00023 0.00044 D33 0.00896 0.00240 0.01018 0.00000 0.00464 0.01359 D34 -3.13220 0.00233 0.01078 0.00000 0.00501 -3.12719 D35 -3.13841 0.00109 0.00347 0.00000 0.00153 -3.13689 D36 0.00361 0.00102 0.00407 0.00000 0.00190 0.00552 D37 -0.08090 -0.02656 -0.08645 0.00000 -0.03313 -0.11403 D38 2.96164 0.06977 0.13868 0.00000 0.06074 3.02238 D39 1.41739 -0.00112 0.03489 0.00000 0.01444 1.43183 D40 -2.15452 -0.03509 -0.06992 0.00000 -0.02750 -2.18201 D41 0.88802 0.06123 0.15522 0.00000 0.06638 0.95440 D42 -0.65623 -0.00965 0.05142 0.00000 0.02008 -0.63615 D43 1.98169 -0.02966 -0.11568 0.00000 -0.04641 1.93527 D44 -1.25896 0.06667 0.10945 0.00000 0.04746 -1.21150 D45 -2.80321 -0.00422 0.00566 0.00000 0.00116 -2.80205 D46 0.07985 0.02447 0.08571 0.00000 0.03353 0.11338 D47 -0.73725 0.00344 -0.07736 0.00000 -0.56584 -1.30309 D48 -1.84398 -0.01840 -0.02823 0.00000 -0.00538 -1.84936 D49 2.17312 0.01689 0.09056 0.00000 0.03477 2.20789 D50 1.35602 -0.00414 -0.07250 0.00000 -0.56460 0.79142 D51 0.24929 -0.02598 -0.02337 0.00000 -0.00415 0.24514 D52 -2.01829 0.02065 0.07464 0.00000 0.02752 -1.99077 D53 -2.83539 -0.00038 -0.08842 0.00000 -0.57185 2.87595 D54 2.34107 -0.02222 -0.03930 0.00000 -0.01140 2.32967 Item Value Threshold Converged? Maximum Force 0.246399 0.000450 NO RMS Force 0.047608 0.000300 NO Maximum Displacement 0.603871 0.001800 NO RMS Displacement 0.081548 0.001200 NO Predicted change in Energy=-4.317382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.208760 -0.358925 0.023054 2 6 0 -2.789572 -0.385729 0.013083 3 6 0 -2.070199 0.796928 -0.020264 4 6 0 -2.765606 2.017372 -0.029064 5 6 0 -4.150912 2.041494 -0.020459 6 6 0 -4.887360 0.845333 -0.002435 7 6 0 -4.732392 -1.762563 0.003664 8 6 0 -2.313683 -1.794110 -0.002806 9 1 0 -0.974891 0.790278 -0.039153 10 1 0 -2.200773 2.957768 -0.051227 11 1 0 -4.683213 3.000580 -0.036218 12 1 0 -5.982526 0.875747 -0.009424 13 1 0 -5.472916 -1.819473 0.903817 14 1 0 -1.611513 -1.891578 0.859176 15 16 0 -3.463459 -2.995117 0.117648 16 8 0 -4.447736 -4.020912 0.227962 17 8 0 -3.052566 -3.219822 1.439876 18 1 0 -5.313973 -1.803679 -0.955893 19 1 0 -1.746727 -1.892069 -0.937172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419477 0.000000 3 C 2.431320 1.384661 0.000000 4 C 2.780683 2.403591 1.404690 0.000000 5 C 2.401511 2.783126 2.424524 1.385543 0.000000 6 C 1.382528 2.432380 2.817634 2.424093 1.404807 7 C 1.498254 2.381241 3.693080 4.261130 3.848318 8 C 2.377340 1.486694 2.602512 3.838271 4.252951 9 H 3.432558 2.163051 1.095491 2.170835 3.413650 10 H 3.877884 3.395555 2.165003 1.097211 2.154890 11 H 3.393360 3.880129 3.418214 2.154986 1.097013 12 H 2.161415 3.433189 3.913137 3.413542 2.171152 13 H 2.122978 3.170074 4.390668 4.787607 4.184382 14 H 3.129508 2.090760 2.865636 4.171426 4.763546 15 S 2.741155 2.697029 4.042252 5.062961 5.085187 16 O 3.675492 4.001279 5.378278 6.273476 6.074750 17 O 3.395424 3.183864 4.385355 5.446865 5.569596 18 H 2.065707 3.053211 4.261529 4.685469 4.124695 19 H 3.055188 2.063872 2.859381 4.140835 4.700361 6 7 8 9 10 6 C 0.000000 7 C 2.612503 0.000000 8 C 3.686526 2.418923 0.000000 9 H 3.913029 4.542868 2.910799 0.000000 10 H 3.417970 5.356643 4.753466 2.490169 0.000000 11 H 2.165158 4.763563 5.348350 4.317071 2.482855 12 H 1.095611 2.919535 4.537465 5.008453 4.317201 13 H 2.874954 1.167000 3.286847 5.285095 5.868651 14 H 4.354794 3.238585 1.116045 2.899076 4.969126 15 S 4.097679 1.772674 1.667007 4.532856 6.087671 16 O 4.891492 2.287243 3.092908 5.939660 7.336809 17 O 4.687453 2.647286 2.158688 4.752386 6.411830 18 H 2.847515 1.122799 3.148048 5.137769 5.760366 19 H 4.269740 3.133072 1.097303 2.932091 4.950957 11 12 13 14 15 11 H 0.000000 12 H 2.490753 0.000000 13 H 4.973953 2.891007 0.000000 14 H 5.845535 5.245790 3.862334 0.000000 15 S 6.120446 4.620112 2.457259 2.279773 0.000000 16 O 7.030405 5.137042 2.520736 3.602312 1.425911 17 O 6.597823 5.240117 2.847180 2.044035 1.402716 18 H 4.931994 2.919262 1.866557 4.124368 2.448758 19 H 5.776910 5.144270 4.156801 1.801430 2.297070 16 17 18 19 16 O 0.000000 17 O 2.014194 0.000000 18 H 2.658571 3.585963 0.000000 19 H 3.631109 3.019685 3.568390 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721627 0.715785 -0.027532 2 6 0 0.766710 -0.699165 -0.131455 3 6 0 1.981667 -1.362420 -0.095979 4 6 0 3.161312 -0.615645 0.058680 5 6 0 3.115382 0.765512 0.158803 6 6 0 1.887586 1.446253 0.107895 7 6 0 -0.698330 1.177972 -0.149468 8 6 0 -0.608432 -1.233622 -0.314758 9 1 0 2.031472 -2.453074 -0.185938 10 1 0 4.126624 -1.136179 0.091674 11 1 0 4.043944 1.338836 0.270644 12 1 0 1.863851 2.539583 0.174454 13 1 0 -0.876524 1.851544 0.786715 14 1 0 -0.751394 -1.997083 0.486645 15 16 0 -1.871299 -0.148195 -0.237780 16 8 0 -2.950740 0.780602 -0.164506 17 8 0 -2.198595 -0.658589 1.027127 18 1 0 -0.677972 1.821941 -1.069015 19 1 0 -0.589668 -1.738580 -1.288791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8389400 0.6769298 0.5780860 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 344.3459781068 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000977 0.002271 0.001030 Ang= -0.31 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) = 0.843880604098E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0024 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 0.008931725 -0.012810296 0.000615348 2 6 -0.018835511 0.002405013 0.000201478 3 6 0.010935678 -0.003517441 0.000640385 4 6 0.007676970 0.004931197 -0.000683305 5 6 -0.007415073 0.005015228 -0.000458228 6 6 -0.009781203 0.000193416 0.000661670 7 6 -0.049502886 0.052515401 -0.014309419 8 6 0.095836352 0.044399679 -0.072926672 9 1 -0.003759612 0.000158282 0.000580498 10 1 -0.001571403 -0.003573481 0.000376295 11 1 0.001429545 -0.003314959 0.000353347 12 1 0.003661506 -0.000328552 0.000531378 13 1 0.014355267 -0.009081096 -0.021443001 14 1 0.011279334 -0.000198233 0.004761214 15 16 -0.107319552 0.031257418 0.073823493 16 8 -0.047561296 -0.086042164 -0.097081570 17 8 0.077788477 -0.013468346 0.119148886 18 1 -0.004153442 -0.009727304 0.011662485 19 1 0.018005123 0.001186239 -0.006454280 ------------------------------------------------------------------- Cartesian Forces: Max 0.119148886 RMS 0.037909996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137255964 RMS 0.024483881 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01641 0.01665 0.02010 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.02827 Eigenvalues --- 0.04402 0.05518 0.06528 0.08009 0.08144 Eigenvalues --- 0.09906 0.10658 0.10999 0.11171 0.13300 Eigenvalues --- 0.14113 0.15576 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22602 0.24077 0.24600 Eigenvalues --- 0.28467 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34962 0.35769 0.37212 0.37230 0.37232 Eigenvalues --- 0.37248 0.39697 0.41935 0.43752 0.46232 Eigenvalues --- 0.47664 0.48696 0.80165 1.10670 2.28447 Eigenvalues --- 2.69695 RFO step: Lambda=-1.07645389D-01 EMin= 1.64147750D-02 Quartic linear search produced a step of 0.78106. Iteration 1 RMS(Cart)= 0.00617683 RMS(Int)= 0.43540340 Iteration 2 RMS(Cart)= 0.04460889 RMS(Int)= 0.42878870 Iteration 3 RMS(Cart)= 0.01292460 RMS(Int)= 0.40517851 Iteration 4 RMS(Cart)= 0.00999879 RMS(Int)= 0.37723275 Iteration 5 RMS(Cart)= 0.00993181 RMS(Int)= 0.34924024 Iteration 6 RMS(Cart)= 0.00981555 RMS(Int)= 0.32221910 Iteration 7 RMS(Cart)= 0.00944904 RMS(Int)= 0.29634972 Iteration 8 RMS(Cart)= 0.00906772 RMS(Int)= 0.27242173 Iteration 9 RMS(Cart)= 0.01008934 RMS(Int)= 0.24984705 Iteration 10 RMS(Cart)= 0.01177503 RMS(Int)= 0.22844096 Iteration 11 RMS(Cart)= 0.00985234 RMS(Int)= 0.21366823 Iteration 12 RMS(Cart)= 0.00302747 RMS(Int)= 0.21008020 Iteration 13 RMS(Cart)= 0.00211060 RMS(Int)= 0.20762019 Iteration 14 RMS(Cart)= 0.00190009 RMS(Int)= 0.20539132 Iteration 15 RMS(Cart)= 0.00182004 RMS(Int)= 0.20323138 Iteration 16 RMS(Cart)= 0.00178585 RMS(Int)= 0.20108069 Iteration 17 RMS(Cart)= 0.00177294 RMS(Int)= 0.19890767 Iteration 18 RMS(Cart)= 0.00177166 RMS(Int)= 0.19668987 Iteration 19 RMS(Cart)= 0.00177751 RMS(Int)= 0.19440607 Iteration 20 RMS(Cart)= 0.00178826 RMS(Int)= 0.19203027 Iteration 21 RMS(Cart)= 0.00180281 RMS(Int)= 0.18952233 Iteration 22 RMS(Cart)= 0.00182114 RMS(Int)= 0.18680514 Iteration 23 RMS(Cart)= 0.00184436 RMS(Int)= 0.18368212 Iteration 24 RMS(Cart)= 0.00187651 RMS(Int)= 0.17927364 Iteration 25 RMS(Cart)= 0.00194014 RMS(Int)= 0.34190055 New curvilinear step failed, DQL= 5.44D+00 SP=-9.35D-01. ITry= 1 IFail=1 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00609302 RMS(Int)= 0.43610192 Iteration 2 RMS(Cart)= 0.04257362 RMS(Int)= 0.42935912 Iteration 3 RMS(Cart)= 0.01083002 RMS(Int)= 0.40473982 Iteration 4 RMS(Cart)= 0.00895095 RMS(Int)= 0.37637066 Iteration 5 RMS(Cart)= 0.00900693 RMS(Int)= 0.34788231 Iteration 6 RMS(Cart)= 0.00897466 RMS(Int)= 0.32010003 Iteration 7 RMS(Cart)= 0.00870340 RMS(Int)= 0.29323547 Iteration 8 RMS(Cart)= 0.00858462 RMS(Int)= 0.26806387 Iteration 9 RMS(Cart)= 0.00985668 RMS(Int)= 0.24424757 Iteration 10 RMS(Cart)= 0.01085149 RMS(Int)= 0.22319234 Iteration 11 RMS(Cart)= 0.00630857 RMS(Int)= 0.21379828 Iteration 12 RMS(Cart)= 0.00226030 RMS(Int)= 0.21091689 Iteration 13 RMS(Cart)= 0.00187683 RMS(Int)= 0.20853601 Iteration 14 RMS(Cart)= 0.00175675 RMS(Int)= 0.20629343 Iteration 15 RMS(Cart)= 0.00170751 RMS(Int)= 0.20409049 Iteration 16 RMS(Cart)= 0.00168712 RMS(Int)= 0.20188341 Iteration 17 RMS(Cart)= 0.00168128 RMS(Int)= 0.19964521 Iteration 18 RMS(Cart)= 0.00168383 RMS(Int)= 0.19735356 Iteration 19 RMS(Cart)= 0.00169181 RMS(Int)= 0.19498374 Iteration 20 RMS(Cart)= 0.00170376 RMS(Int)= 0.19250060 Iteration 21 RMS(Cart)= 0.00171920 RMS(Int)= 0.18984146 Iteration 22 RMS(Cart)= 0.00173909 RMS(Int)= 0.18686129 Iteration 23 RMS(Cart)= 0.00176516 RMS(Int)= 0.18304340 Iteration 24 RMS(Cart)= 0.00181081 RMS(Int)= 0.16717537 Iteration 25 RMS(Cart)= 0.00066234 RMS(Int)= 0.36350420 Iteration 26 RMS(Cart)= 0.00057029 RMS(Int)= 0.16317737 Iteration 27 RMS(Cart)= 0.00068759 RMS(Int)= 0.36789997 Iteration 28 RMS(Cart)= 0.00044951 RMS(Int)= 0.35450030 New curvilinear step failed, DQL= 5.44D+00 SP=-9.70D-01. ITry= 2 IFail=1 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00595115 RMS(Int)= 0.43683953 Iteration 2 RMS(Cart)= 0.04037743 RMS(Int)= 0.42978927 Iteration 3 RMS(Cart)= 0.00949199 RMS(Int)= 0.40500198 Iteration 4 RMS(Cart)= 0.00793633 RMS(Int)= 0.37638524 Iteration 5 RMS(Cart)= 0.00803956 RMS(Int)= 0.34743173 Iteration 6 RMS(Cart)= 0.00807434 RMS(Int)= 0.31886792 Iteration 7 RMS(Cart)= 0.00788993 RMS(Int)= 0.29097727 Iteration 8 RMS(Cart)= 0.00799980 RMS(Int)= 0.26457076 Iteration 9 RMS(Cart)= 0.00934249 RMS(Int)= 0.23983373 Iteration 10 RMS(Cart)= 0.00918089 RMS(Int)= 0.22083903 Iteration 11 RMS(Cart)= 0.00345017 RMS(Int)= 0.21566200 Iteration 12 RMS(Cart)= 0.00193952 RMS(Int)= 0.21293114 Iteration 13 RMS(Cart)= 0.00170187 RMS(Int)= 0.21054567 Iteration 14 RMS(Cart)= 0.00161997 RMS(Int)= 0.20826591 Iteration 15 RMS(Cart)= 0.00158653 RMS(Int)= 0.20601430 Iteration 16 RMS(Cart)= 0.00157417 RMS(Int)= 0.20375264 Iteration 17 RMS(Cart)= 0.00157289 RMS(Int)= 0.20145486 Iteration 18 RMS(Cart)= 0.00157820 RMS(Int)= 0.19909673 Iteration 19 RMS(Cart)= 0.00158796 RMS(Int)= 0.19664811 Iteration 20 RMS(Cart)= 0.00160123 RMS(Int)= 0.19406100 Iteration 21 RMS(Cart)= 0.00161803 RMS(Int)= 0.19123783 Iteration 22 RMS(Cart)= 0.00163991 RMS(Int)= 0.18790232 Iteration 23 RMS(Cart)= 0.00167253 RMS(Int)= 0.18236159 Iteration 24 RMS(Cart)= 0.00175427 RMS(Int)= 0.34362658 Iteration 25 RMS(Cart)= 0.00114538 RMS(Int)= 0.18130914 Iteration 26 RMS(Cart)= 0.00176022 RMS(Int)= 0.34684055 Iteration 27 RMS(Cart)= 0.00106458 RMS(Int)= 0.33749862 New curvilinear step failed, DQL= 5.44D+00 SP=-9.31D-01. ITry= 3 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00576345 RMS(Int)= 0.43760667 Iteration 2 RMS(Cart)= 0.03892047 RMS(Int)= 0.43028217 Iteration 3 RMS(Cart)= 0.00818903 RMS(Int)= 0.40535593 Iteration 4 RMS(Cart)= 0.00690587 RMS(Int)= 0.37651344 Iteration 5 RMS(Cart)= 0.00703339 RMS(Int)= 0.34711153 Iteration 6 RMS(Cart)= 0.00711305 RMS(Int)= 0.31776303 Iteration 7 RMS(Cart)= 0.00699604 RMS(Int)= 0.28889521 Iteration 8 RMS(Cart)= 0.00732135 RMS(Int)= 0.26137967 Iteration 9 RMS(Cart)= 0.00853348 RMS(Int)= 0.23640168 Iteration 10 RMS(Cart)= 0.00679714 RMS(Int)= 0.22168986 Iteration 11 RMS(Cart)= 0.00210373 RMS(Int)= 0.21828666 Iteration 12 RMS(Cart)= 0.00163980 RMS(Int)= 0.21569405 Iteration 13 RMS(Cart)= 0.00151577 RMS(Int)= 0.21330413 Iteration 14 RMS(Cart)= 0.00146762 RMS(Int)= 0.21098204 Iteration 15 RMS(Cart)= 0.00144824 RMS(Int)= 0.20867279 Iteration 16 RMS(Cart)= 0.00144281 RMS(Int)= 0.20634416 Iteration 17 RMS(Cart)= 0.00144527 RMS(Int)= 0.20396996 Iteration 18 RMS(Cart)= 0.00145277 RMS(Int)= 0.20152114 Iteration 19 RMS(Cart)= 0.00146398 RMS(Int)= 0.19895511 Iteration 20 RMS(Cart)= 0.00147856 RMS(Int)= 0.19619163 Iteration 21 RMS(Cart)= 0.00149733 RMS(Int)= 0.19302650 Iteration 22 RMS(Cart)= 0.00152394 RMS(Int)= 0.18853188 Iteration 23 RMS(Cart)= 0.00157797 RMS(Int)= 0.32827639 New curvilinear step failed, DQL= 5.44D+00 SP=-9.08D-01. ITry= 4 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00563791 RMS(Int)= 0.43842117 Iteration 2 RMS(Cart)= 0.03822864 RMS(Int)= 0.43069994 Iteration 3 RMS(Cart)= 0.00689977 RMS(Int)= 0.40563790 Iteration 4 RMS(Cart)= 0.00586063 RMS(Int)= 0.37658763 Iteration 5 RMS(Cart)= 0.00599250 RMS(Int)= 0.34674888 Iteration 6 RMS(Cart)= 0.00609699 RMS(Int)= 0.31659417 Iteration 7 RMS(Cart)= 0.00603516 RMS(Int)= 0.28683264 Iteration 8 RMS(Cart)= 0.00655590 RMS(Int)= 0.25846944 Iteration 9 RMS(Cart)= 0.00734008 RMS(Int)= 0.23460736 Iteration 10 RMS(Cart)= 0.00397109 RMS(Int)= 0.22584801 Iteration 11 RMS(Cart)= 0.00162633 RMS(Int)= 0.22282095 Iteration 12 RMS(Cart)= 0.00139955 RMS(Int)= 0.22025927 Iteration 13 RMS(Cart)= 0.00132688 RMS(Int)= 0.21784038 Iteration 14 RMS(Cart)= 0.00129837 RMS(Int)= 0.21546952 Iteration 15 RMS(Cart)= 0.00128850 RMS(Int)= 0.21310163 Iteration 16 RMS(Cart)= 0.00128830 RMS(Int)= 0.21070616 Iteration 17 RMS(Cart)= 0.00129388 RMS(Int)= 0.20825400 Iteration 18 RMS(Cart)= 0.00130344 RMS(Int)= 0.20570718 Iteration 19 RMS(Cart)= 0.00131631 RMS(Int)= 0.20300062 Iteration 20 RMS(Cart)= 0.00133282 RMS(Int)= 0.19998621 Iteration 21 RMS(Cart)= 0.00135519 RMS(Int)= 0.19613629 Iteration 22 RMS(Cart)= 0.00139319 RMS(Int)= 0.17974804 Iteration 23 RMS(Cart)= 0.00166699 RMS(Int)= 0.34552965 Iteration 24 RMS(Cart)= 0.00112817 RMS(Int)= 0.33639367 Iteration 25 RMS(Cart)= 0.00043407 RMS(Int)= 0.18698442 Iteration 26 RMS(Cart)= 0.00152896 RMS(Int)= 0.33829727 Iteration 27 RMS(Cart)= 0.00130187 RMS(Int)= 0.31277282 New curvilinear step failed, DQL= 5.44D+00 SP=-2.97D-01. ITry= 5 IFail=1 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00557796 RMS(Int)= 0.43927521 Iteration 2 RMS(Cart)= 0.03834430 RMS(Int)= 0.43096608 Iteration 3 RMS(Cart)= 0.00562270 RMS(Int)= 0.40576349 Iteration 4 RMS(Cart)= 0.00480215 RMS(Int)= 0.37651813 Iteration 5 RMS(Cart)= 0.00492062 RMS(Int)= 0.34623533 Iteration 6 RMS(Cart)= 0.00503700 RMS(Int)= 0.31520066 Iteration 7 RMS(Cart)= 0.00503481 RMS(Int)= 0.28468007 Iteration 8 RMS(Cart)= 0.00569467 RMS(Int)= 0.25604625 Iteration 9 RMS(Cart)= 0.00558601 RMS(Int)= 0.23608013 Iteration 10 RMS(Cart)= 0.00180366 RMS(Int)= 0.23188418 Iteration 11 RMS(Cart)= 0.00127884 RMS(Int)= 0.22906266 Iteration 12 RMS(Cart)= 0.00116953 RMS(Int)= 0.22651926 Iteration 13 RMS(Cart)= 0.00113117 RMS(Int)= 0.22407270 Iteration 14 RMS(Cart)= 0.00111763 RMS(Int)= 0.22165530 Iteration 15 RMS(Cart)= 0.00111571 RMS(Int)= 0.21922869 Iteration 16 RMS(Cart)= 0.00112031 RMS(Int)= 0.21676154 Iteration 17 RMS(Cart)= 0.00112916 RMS(Int)= 0.21421757 Iteration 18 RMS(Cart)= 0.00114131 RMS(Int)= 0.21153973 Iteration 19 RMS(Cart)= 0.00115680 RMS(Int)= 0.20860849 Iteration 20 RMS(Cart)= 0.00117709 RMS(Int)= 0.20505348 Iteration 21 RMS(Cart)= 0.00120825 RMS(Int)= 0.19755129 Iteration 22 RMS(Cart)= 0.00131029 RMS(Int)= 0.32527157 Iteration 23 RMS(Cart)= 0.00159087 RMS(Int)= 0.19646532 Iteration 24 RMS(Cart)= 0.00133966 RMS(Int)= 0.32485509 Iteration 25 RMS(Cart)= 0.00159189 RMS(Int)= 0.19797314 Iteration 26 RMS(Cart)= 0.00132082 RMS(Int)= 0.31927070 Iteration 27 RMS(Cart)= 0.00055817 RMS(Int)= 0.20378853 Iteration 28 RMS(Cart)= 0.00118795 RMS(Int)= 0.31957845 Iteration 29 RMS(Cart)= 0.00171703 RMS(Int)= 0.20192348 Iteration 30 RMS(Cart)= 0.00124058 RMS(Int)= 0.31848883 Iteration 31 RMS(Cart)= 0.00172667 RMS(Int)= 0.20471930 Iteration 32 RMS(Cart)= 0.00120378 RMS(Int)= 0.16442846 Iteration 33 RMS(Cart)= 0.00058151 RMS(Int)= 0.35992224 Iteration 34 RMS(Cart)= 0.00081905 RMS(Int)= 0.16114842 Iteration 35 RMS(Cart)= 0.00059671 RMS(Int)= 0.36265201 Iteration 36 RMS(Cart)= 0.00075443 RMS(Int)= 0.16062863 Iteration 37 RMS(Cart)= 0.00060015 RMS(Int)= 0.36149423 Iteration 38 RMS(Cart)= 0.00077371 RMS(Int)= 0.16261281 Iteration 39 RMS(Cart)= 0.00185528 RMS(Int)= 0.36080066 Iteration 40 RMS(Cart)= 0.00082289 RMS(Int)= 0.35422391 Iteration 41 RMS(Cart)= 0.00093344 RMS(Int)= 0.16874607 Iteration 42 RMS(Cart)= 0.00177265 RMS(Int)= 0.35471372 Iteration 43 RMS(Cart)= 0.00094940 RMS(Int)= 0.34523118 Iteration 44 RMS(Cart)= 0.00112432 RMS(Int)= 0.17838106 Iteration 45 RMS(Cart)= 0.00164528 RMS(Int)= 0.34360274 Iteration 46 RMS(Cart)= 0.00117568 RMS(Int)= 0.17650546 Iteration 47 RMS(Cart)= 0.00165740 RMS(Int)= 0.34711891 Iteration 48 RMS(Cart)= 0.00111323 RMS(Int)= 0.32979501 New curvilinear step failed, DQL= 5.44D+00 SP=-3.13D-01. ITry= 6 IFail=1 DXMaxC= 2.23D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00557727 RMS(Int)= 0.44014974 Iteration 2 RMS(Cart)= 0.03926128 RMS(Int)= 0.43094386 Iteration 3 RMS(Cart)= 0.00436067 RMS(Int)= 0.40558479 Iteration 4 RMS(Cart)= 0.00373164 RMS(Int)= 0.37614460 Iteration 5 RMS(Cart)= 0.00382255 RMS(Int)= 0.34536395 Iteration 6 RMS(Cart)= 0.00391679 RMS(Int)= 0.31353391 Iteration 7 RMS(Cart)= 0.00403572 RMS(Int)= 0.28252354 Iteration 8 RMS(Cart)= 0.00464876 RMS(Int)= 0.25518148 Iteration 9 RMS(Cart)= 0.00304881 RMS(Int)= 0.24381910 Iteration 10 RMS(Cart)= 0.00109658 RMS(Int)= 0.24069768 Iteration 11 RMS(Cart)= 0.00096330 RMS(Int)= 0.23803123 Iteration 12 RMS(Cart)= 0.00092381 RMS(Int)= 0.23550878 Iteration 13 RMS(Cart)= 0.00091159 RMS(Int)= 0.23303671 Iteration 14 RMS(Cart)= 0.00091113 RMS(Int)= 0.23056797 Iteration 15 RMS(Cart)= 0.00091704 RMS(Int)= 0.22806720 Iteration 16 RMS(Cart)= 0.00092704 RMS(Int)= 0.22549549 Iteration 17 RMS(Cart)= 0.00094023 RMS(Int)= 0.22279273 Iteration 18 RMS(Cart)= 0.00095669 RMS(Int)= 0.21983255 Iteration 19 RMS(Cart)= 0.00097789 RMS(Int)= 0.21621315 Iteration 20 RMS(Cart)= 0.00100171 RMS(Int)= 0.20797562 Iteration 21 RMS(Cart)= 0.00107626 RMS(Int)= 0.31379203 Iteration 22 RMS(Cart)= 0.00177540 RMS(Int)= 0.20754912 Iteration 23 RMS(Cart)= 0.00113009 RMS(Int)= 0.29006559 Iteration 24 RMS(Cart)= 0.00069240 RMS(Int)= 0.23245631 Iteration 25 RMS(Cart)= 0.00066837 RMS(Int)= 0.27013113 Iteration 26 RMS(Cart)= 0.00076860 RMS(Int)= 0.25237858 Iteration 27 RMS(Cart)= 0.00033118 RMS(Int)= 0.24839745 Iteration 28 RMS(Cart)= 0.00037667 RMS(Int)= 0.14347237 New curvilinear step failed, DQL= 5.44D+00 SP=-2.59D-01. ITry= 7 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00556609 RMS(Int)= 0.44091936 Iteration 2 RMS(Cart)= 0.04125918 RMS(Int)= 0.43149857 Iteration 3 RMS(Cart)= 0.00272666 RMS(Int)= 0.40343518 Iteration 4 RMS(Cart)= 0.00263809 RMS(Int)= 0.37312199 Iteration 5 RMS(Cart)= 0.00273038 RMS(Int)= 0.34137484 Iteration 6 RMS(Cart)= 0.00277659 RMS(Int)= 0.30921498 Iteration 7 RMS(Cart)= 0.00311857 RMS(Int)= 0.27889502 Iteration 8 RMS(Cart)= 0.00294562 RMS(Int)= 0.25990677 Iteration 9 RMS(Cart)= 0.00085164 RMS(Int)= 0.25653347 Iteration 10 RMS(Cart)= 0.00072599 RMS(Int)= 0.25377474 Iteration 11 RMS(Cart)= 0.00069172 RMS(Int)= 0.25118591 Iteration 12 RMS(Cart)= 0.00066467 RMS(Int)= 0.24865047 Iteration 13 RMS(Cart)= 0.00064594 RMS(Int)= 0.24613505 Iteration 14 RMS(Cart)= 0.00063259 RMS(Int)= 0.24361327 Iteration 15 RMS(Cart)= 0.00062300 RMS(Int)= 0.24105842 Iteration 16 RMS(Cart)= 0.00061661 RMS(Int)= 0.23843558 Iteration 17 RMS(Cart)= 0.00061304 RMS(Int)= 0.23568676 Iteration 18 RMS(Cart)= 0.00061258 RMS(Int)= 0.23268675 Iteration 19 RMS(Cart)= 0.00061661 RMS(Int)= 0.22903486 Iteration 20 RMS(Cart)= 0.00063054 RMS(Int)= 0.22058467 Iteration 21 RMS(Cart)= 0.00071577 RMS(Int)= 0.30024761 Iteration 22 RMS(Cart)= 0.00177693 RMS(Int)= 0.22065920 Iteration 23 RMS(Cart)= 0.00078472 RMS(Int)= 0.21518942 Iteration 24 RMS(Cart)= 0.00081291 RMS(Int)= 0.30337771 Iteration 25 RMS(Cart)= 0.00055992 RMS(Int)= 0.21740105 Iteration 26 RMS(Cart)= 0.00076397 RMS(Int)= 0.30337429 Iteration 27 RMS(Cart)= 0.00173017 RMS(Int)= 0.21745820 Iteration 28 RMS(Cart)= 0.00082775 RMS(Int)= 0.21075381 Iteration 29 RMS(Cart)= 0.00086974 RMS(Int)= 0.30939024 Iteration 30 RMS(Cart)= 0.00163408 RMS(Int)= 0.21147981 Iteration 31 RMS(Cart)= 0.00091082 RMS(Int)= 0.20117557 Iteration 32 RMS(Cart)= 0.00099343 RMS(Int)= 0.31998022 Iteration 33 RMS(Cart)= 0.00147688 RMS(Int)= 0.19964108 Iteration 34 RMS(Cart)= 0.00104688 RMS(Int)= 0.31761006 Iteration 35 RMS(Cart)= 0.00148918 RMS(Int)= 0.20360399 Iteration 36 RMS(Cart)= 0.00102300 RMS(Int)= 0.18612045 Iteration 37 RMS(Cart)= 0.00038677 RMS(Int)= 0.33536987 Iteration 38 RMS(Cart)= 0.00118169 RMS(Int)= 0.18599363 Iteration 39 RMS(Cart)= 0.00123419 RMS(Int)= 0.32938169 Iteration 40 RMS(Cart)= 0.00128766 RMS(Int)= 0.19186285 Iteration 41 RMS(Cart)= 0.00116635 RMS(Int)= 0.31831120 Iteration 42 RMS(Cart)= 0.00048228 RMS(Int)= 0.20306676 Iteration 43 RMS(Cart)= 0.00097275 RMS(Int)= 0.31775917 Iteration 44 RMS(Cart)= 0.00150798 RMS(Int)= 0.20240233 Iteration 45 RMS(Cart)= 0.00101798 RMS(Int)= 0.30941827 Iteration 46 RMS(Cart)= 0.00052782 RMS(Int)= 0.21197045 Iteration 47 RMS(Cart)= 0.00085100 RMS(Int)= 0.30829472 Iteration 48 RMS(Cart)= 0.00165157 RMS(Int)= 0.21256412 Iteration 49 RMS(Cart)= 0.00089626 RMS(Int)= 0.20318016 Iteration 50 RMS(Cart)= 0.00096801 RMS(Int)= 0.31784885 Iteration 51 RMS(Cart)= 0.00150920 RMS(Int)= 0.20210934 Iteration 52 RMS(Cart)= 0.00101920 RMS(Int)= 0.31212434 Iteration 53 RMS(Cart)= 0.00051493 RMS(Int)= 0.20910769 Iteration 54 RMS(Cart)= 0.00088804 RMS(Int)= 0.31160852 Iteration 55 RMS(Cart)= 0.00160438 RMS(Int)= 0.20894624 Iteration 56 RMS(Cart)= 0.00093855 RMS(Int)= 0.18013032 New curvilinear step failed, DQL= 5.44D+00 SP=-3.19D-01. ITry= 8 IFail=1 DXMaxC= 2.82D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00563483 RMS(Int)= 0.44152452 Iteration 2 RMS(Cart)= 0.04389671 RMS(Int)= 0.43204890 Iteration 3 RMS(Cart)= 0.00195277 RMS(Int)= 0.40133224 Iteration 4 RMS(Cart)= 0.00185869 RMS(Int)= 0.36954081 Iteration 5 RMS(Cart)= 0.00190511 RMS(Int)= 0.33683923 Iteration 6 RMS(Cart)= 0.00197700 RMS(Int)= 0.30480157 Iteration 7 RMS(Cart)= 0.00218476 RMS(Int)= 0.27661848 Iteration 8 RMS(Cart)= 0.00145382 RMS(Int)= 0.26422201 Iteration 9 RMS(Cart)= 0.00053893 RMS(Int)= 0.26065549 Iteration 10 RMS(Cart)= 0.00044893 RMS(Int)= 0.25775590 Iteration 11 RMS(Cart)= 0.00041880 RMS(Int)= 0.25507433 Iteration 12 RMS(Cart)= 0.00040557 RMS(Int)= 0.25248515 Iteration 13 RMS(Cart)= 0.00039958 RMS(Int)= 0.24993070 Iteration 14 RMS(Cart)= 0.00039750 RMS(Int)= 0.24737318 Iteration 15 RMS(Cart)= 0.00039796 RMS(Int)= 0.24477726 Iteration 16 RMS(Cart)= 0.00040042 RMS(Int)= 0.24209646 Iteration 17 RMS(Cart)= 0.00040473 RMS(Int)= 0.23924747 Iteration 18 RMS(Cart)= 0.00041166 RMS(Int)= 0.23602069 Iteration 19 RMS(Cart)= 0.00042336 RMS(Int)= 0.23145085 Iteration 20 RMS(Cart)= 0.00045103 RMS(Int)= 0.28076232 Iteration 21 RMS(Cart)= 0.00056650 RMS(Int)= 0.23994834 Iteration 22 RMS(Cart)= 0.00035534 RMS(Int)= 0.23175619 Iteration 23 RMS(Cart)= 0.00043076 RMS(Int)= 0.28825148 Iteration 24 RMS(Cart)= 0.00054710 RMS(Int)= 0.23173283 Iteration 25 RMS(Cart)= 0.00043963 RMS(Int)= 0.28659422 Iteration 26 RMS(Cart)= 0.00055057 RMS(Int)= 0.23386706 Iteration 27 RMS(Cart)= 0.00042095 RMS(Int)= 0.27647743 Iteration 28 RMS(Cart)= 0.00057777 RMS(Int)= 0.24425848 Iteration 29 RMS(Cart)= 0.00030578 RMS(Int)= 0.23895552 Iteration 30 RMS(Cart)= 0.00034919 RMS(Int)= 0.27899805 Iteration 31 RMS(Cart)= 0.00057227 RMS(Int)= 0.24160233 Iteration 32 RMS(Cart)= 0.00033216 RMS(Int)= 0.23196458 Iteration 33 RMS(Cart)= 0.00042725 RMS(Int)= 0.28830121 Iteration 34 RMS(Cart)= 0.00168501 RMS(Int)= 0.23205160 Iteration 35 RMS(Cart)= 0.00051034 RMS(Int)= 0.22865863 Iteration 36 RMS(Cart)= 0.00051757 RMS(Int)= 0.22319476 Iteration 37 RMS(Cart)= 0.00054969 RMS(Int)= 0.29465398 Iteration 38 RMS(Cart)= 0.00052347 RMS(Int)= 0.22569491 Iteration 39 RMS(Cart)= 0.00051752 RMS(Int)= 0.29231287 Iteration 40 RMS(Cart)= 0.00053164 RMS(Int)= 0.22806803 Iteration 41 RMS(Cart)= 0.00048947 RMS(Int)= 0.28908488 Iteration 42 RMS(Cart)= 0.00054187 RMS(Int)= 0.23143619 Iteration 43 RMS(Cart)= 0.00045180 RMS(Int)= 0.28061771 Iteration 44 RMS(Cart)= 0.00056650 RMS(Int)= 0.24009396 Iteration 45 RMS(Cart)= 0.00035413 RMS(Int)= 0.23204354 Iteration 46 RMS(Cart)= 0.00042857 RMS(Int)= 0.28793722 Iteration 47 RMS(Cart)= 0.00054777 RMS(Int)= 0.23207551 Iteration 48 RMS(Cart)= 0.00043607 RMS(Int)= 0.28608818 Iteration 49 RMS(Cart)= 0.00055177 RMS(Int)= 0.23439755 Iteration 50 RMS(Cart)= 0.00041542 RMS(Int)= 0.27274138 Iteration 51 RMS(Cart)= 0.00058652 RMS(Int)= 0.24801306 Iteration 52 RMS(Cart)= 0.00026345 RMS(Int)= 0.24382381 Iteration 53 RMS(Cart)= 0.00029555 RMS(Int)= 0.25695700 Iteration 54 RMS(Cart)= 0.00061742 RMS(Int)= 0.26382769 Iteration 55 RMS(Cart)= 0.00009187 RMS(Int)= 0.26122916 Iteration 56 RMS(Cart)= 0.00011271 RMS(Int)= 0.25845490 Iteration 57 RMS(Cart)= 0.00013511 RMS(Int)= 0.25518518 Iteration 58 RMS(Cart)= 0.00015958 RMS(Int)= 0.24934332 Iteration 59 RMS(Cart)= 0.00021908 RMS(Int)= 0.27000552 Iteration 60 RMS(Cart)= 0.00059444 RMS(Int)= 0.25063304 Iteration 61 RMS(Cart)= 0.00022873 RMS(Int)= 0.24648229 Iteration 62 RMS(Cart)= 0.00026212 RMS(Int)= 0.25467789 Iteration 63 RMS(Cart)= 0.00062069 RMS(Int)= 0.26611027 Iteration 64 RMS(Cart)= 0.00007050 RMS(Int)= 0.26350804 Iteration 65 RMS(Cart)= 0.00009073 RMS(Int)= 0.26087798 Iteration 66 RMS(Cart)= 0.00011226 RMS(Int)= 0.25799736 Iteration 67 RMS(Cart)= 0.00013610 RMS(Int)= 0.25433703 Iteration 68 RMS(Cart)= 0.00016807 RMS(Int)= 0.23341205 Iteration 69 RMS(Cart)= 0.00040505 RMS(Int)= 0.28733486 Iteration 70 RMS(Cart)= 0.00169860 RMS(Int)= 0.23291816 Iteration 71 RMS(Cart)= 0.00049747 RMS(Int)= 0.22951903 Iteration 72 RMS(Cart)= 0.00050548 RMS(Int)= 0.22399233 Iteration 73 RMS(Cart)= 0.00053916 RMS(Int)= 0.29402190 Iteration 74 RMS(Cart)= 0.00052562 RMS(Int)= 0.22631659 Iteration 75 RMS(Cart)= 0.00051003 RMS(Int)= 0.29161575 Iteration 76 RMS(Cart)= 0.00053378 RMS(Int)= 0.22878953 Iteration 77 RMS(Cart)= 0.00048140 RMS(Int)= 0.28787112 Iteration 78 RMS(Cart)= 0.00054542 RMS(Int)= 0.23269346 Iteration 79 RMS(Cart)= 0.00043796 RMS(Int)= 0.27299965 Iteration 80 RMS(Cart)= 0.00058535 RMS(Int)= 0.24775732 Iteration 81 RMS(Cart)= 0.00026666 RMS(Int)= 0.24352818 Iteration 82 RMS(Cart)= 0.00029905 RMS(Int)= 0.26063844 Iteration 83 RMS(Cart)= 0.00061121 RMS(Int)= 0.26013963 Iteration 84 RMS(Cart)= 0.00012993 RMS(Int)= 0.25737167 Iteration 85 RMS(Cart)= 0.00015138 RMS(Int)= 0.25416513 Iteration 86 RMS(Cart)= 0.00017726 RMS(Int)= 0.24892911 Iteration 87 RMS(Cart)= 0.00022583 RMS(Int)= 0.26952807 Iteration 88 RMS(Cart)= 0.00059505 RMS(Int)= 0.25114921 Iteration 89 RMS(Cart)= 0.00022440 RMS(Int)= 0.24724311 Iteration 90 RMS(Cart)= 0.00025503 RMS(Int)= 0.19053109 New curvilinear step failed, DQL= 5.44D+00 SP=-3.27D-01. ITry= 9 IFail=1 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00578064 RMS(Int)= 0.44164685 Iteration 2 RMS(Cart)= 0.04699643 RMS(Int)= 0.43214120 Iteration 3 RMS(Cart)= 0.00169129 RMS(Int)= 0.40157194 Iteration 4 RMS(Cart)= 0.00142292 RMS(Int)= 0.37018095 Iteration 5 RMS(Cart)= 0.00147476 RMS(Int)= 0.33733016 Iteration 6 RMS(Cart)= 0.00151474 RMS(Int)= 0.30495108 Iteration 7 RMS(Cart)= 0.00169874 RMS(Int)= 0.27589861 Iteration 8 RMS(Cart)= 0.00123393 RMS(Int)= 0.26191685 Iteration 9 RMS(Cart)= 0.00043285 RMS(Int)= 0.25825833 Iteration 10 RMS(Cart)= 0.00035702 RMS(Int)= 0.25531801 Iteration 11 RMS(Cart)= 0.00033203 RMS(Int)= 0.25260871 Iteration 12 RMS(Cart)= 0.00032101 RMS(Int)= 0.24999776 Iteration 13 RMS(Cart)= 0.00031588 RMS(Int)= 0.24742541 Iteration 14 RMS(Cart)= 0.00031391 RMS(Int)= 0.24485311 Iteration 15 RMS(Cart)= 0.00031396 RMS(Int)= 0.24224547 Iteration 16 RMS(Cart)= 0.00031558 RMS(Int)= 0.23955660 Iteration 17 RMS(Cart)= 0.00031861 RMS(Int)= 0.23670543 Iteration 18 RMS(Cart)= 0.00032365 RMS(Int)= 0.23349118 Iteration 19 RMS(Cart)= 0.00033227 RMS(Int)= 0.22902454 Iteration 20 RMS(Cart)= 0.00035255 RMS(Int)= 0.27955708 Iteration 21 RMS(Cart)= 0.00048771 RMS(Int)= 0.24052879 Iteration 22 RMS(Cart)= 0.00025254 RMS(Int)= 0.23547040 Iteration 23 RMS(Cart)= 0.00028349 RMS(Int)= 0.28097080 Iteration 24 RMS(Cart)= 0.00048556 RMS(Int)= 0.23902090 Iteration 25 RMS(Cart)= 0.00026344 RMS(Int)= 0.23227906 Iteration 26 RMS(Cart)= 0.00030967 RMS(Int)= 0.28656689 Iteration 27 RMS(Cart)= 0.00047349 RMS(Int)= 0.23315931 Iteration 28 RMS(Cart)= 0.00031227 RMS(Int)= 0.26593316 Iteration 29 RMS(Cart)= 0.00051346 RMS(Int)= 0.25418851 Iteration 30 RMS(Cart)= 0.00013221 RMS(Int)= 0.25124948 Iteration 31 RMS(Cart)= 0.00014909 RMS(Int)= 0.24757584 Iteration 32 RMS(Cart)= 0.00017243 RMS(Int)= 0.23384968 Iteration 33 RMS(Cart)= 0.00028937 RMS(Int)= 0.28607336 Iteration 34 RMS(Cart)= 0.00145991 RMS(Int)= 0.23366960 Iteration 35 RMS(Cart)= 0.00036972 RMS(Int)= 0.23060040 Iteration 36 RMS(Cart)= 0.00037373 RMS(Int)= 0.22676593 Iteration 37 RMS(Cart)= 0.00038502 RMS(Int)= 0.21383950 Iteration 38 RMS(Cart)= 0.00048120 RMS(Int)= 0.30598497 Iteration 39 RMS(Cart)= 0.00128109 RMS(Int)= 0.21327325 Iteration 40 RMS(Cart)= 0.00054107 RMS(Int)= 0.20775933 Iteration 41 RMS(Cart)= 0.00055464 RMS(Int)= 0.30926558 Iteration 42 RMS(Cart)= 0.00123404 RMS(Int)= 0.21051386 Iteration 43 RMS(Cart)= 0.00057624 RMS(Int)= 0.20563670 Iteration 44 RMS(Cart)= 0.00058086 RMS(Int)= 0.30810544 Iteration 45 RMS(Cart)= 0.00124143 RMS(Int)= 0.21185302 Iteration 46 RMS(Cart)= 0.00056972 RMS(Int)= 0.20747649 Iteration 47 RMS(Cart)= 0.00057056 RMS(Int)= 0.28531684 Iteration 48 RMS(Cart)= 0.00047301 RMS(Int)= 0.23479491 Iteration 49 RMS(Cart)= 0.00030675 RMS(Int)= 0.22755012 Iteration 50 RMS(Cart)= 0.00035514 RMS(Int)= 0.29148065 Iteration 51 RMS(Cart)= 0.00141139 RMS(Int)= 0.22831212 Iteration 52 RMS(Cart)= 0.00041951 RMS(Int)= 0.22502690 Iteration 53 RMS(Cart)= 0.00042225 RMS(Int)= 0.22030502 Iteration 54 RMS(Cart)= 0.00043842 RMS(Int)= 0.29250980 Iteration 55 RMS(Cart)= 0.00045581 RMS(Int)= 0.22749119 Iteration 56 RMS(Cart)= 0.00037131 RMS(Int)= 0.23607667 Iteration 57 RMS(Cart)= 0.00054006 RMS(Int)= 0.28407379 Iteration 58 RMS(Cart)= 0.00155400 RMS(Int)= 0.27570544 Iteration 59 RMS(Cart)= 0.00057684 RMS(Int)= 0.24863346 Iteration 60 RMS(Cart)= 0.00025909 RMS(Int)= 0.24602942 Iteration 61 RMS(Cart)= 0.00026400 RMS(Int)= 0.24334356 Iteration 62 RMS(Cart)= 0.00027023 RMS(Int)= 0.24048858 Iteration 63 RMS(Cart)= 0.00027821 RMS(Int)= 0.23724483 Iteration 64 RMS(Cart)= 0.00028991 RMS(Int)= 0.23255542 Iteration 65 RMS(Cart)= 0.00031492 RMS(Int)= 0.28114479 Iteration 66 RMS(Cart)= 0.00048450 RMS(Int)= 0.23889859 Iteration 67 RMS(Cart)= 0.00026629 RMS(Int)= 0.23280282 Iteration 68 RMS(Cart)= 0.00030617 RMS(Int)= 0.28557892 Iteration 69 RMS(Cart)= 0.00047538 RMS(Int)= 0.23423746 Iteration 70 RMS(Cart)= 0.00030384 RMS(Int)= 0.14231491 New curvilinear step failed, DQL= 5.44D+00 SP=-3.25D-01. ITry=10 IFail=1 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01421369 RMS(Int)= 0.43413617 XScale= 0.21267269 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00284274 RMS(Int)= 0.43425276 XScale= 0.21298858 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00056855 RMS(Int)= 0.10855152 XScale= 73.76553567 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00056854 RMS(Int)= 0.07245634 XScale= 0.94341140 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00056399 RMS(Int)= 0.06624806 XScale= 1.21790823 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00056336 RMS(Int)= 0.43385046 XScale= 0.21319447 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00055885 RMS(Int)= 0.43382669 XScale= 0.21320455 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00011177 RMS(Int)= 0.42019290 XScale= 0.21908093 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.27475073 XScale= 0.31093098 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.07210312 XScale= 0.95056724 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.06659202 XScale= 1.16313773 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.06726885 XScale= 1.10897375 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.06835329 XScale= 1.05548656 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.06992919 XScale= 1.00275744 RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.07208799 XScale= 0.95088030 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.07208786 XScale= 0.95088293 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.07031114 XScale= 0.99231442 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.07000369 XScale= 1.00066623 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68242 0.01521 -0.01546 0.04345 0.00031 2.68273 R2 2.61260 0.00403 0.00097 0.00647 0.00012 2.61272 R3 2.83129 -0.00174 0.01860 -0.03241 -0.00027 2.83102 R4 2.61663 0.00148 0.00203 0.00224 0.00007 2.61670 R5 2.80945 0.00701 0.01346 0.00259 0.00022 2.80967 R6 2.65448 0.00145 0.00011 0.00241 0.00004 2.65452 R7 2.07018 -0.00377 -0.00159 -0.00755 -0.00015 2.07003 R8 2.61830 0.00687 -0.00181 0.01580 0.00023 2.61852 R9 2.07343 -0.00388 -0.00141 -0.00798 -0.00015 2.07328 R10 2.65470 0.00203 0.00010 0.00294 0.00005 2.65475 R11 2.07305 -0.00360 -0.00153 -0.00736 -0.00014 2.07291 R12 2.07040 -0.00367 -0.00156 -0.00735 -0.00014 2.07026 R13 2.20531 -0.02521 0.04808 -0.07871 -0.00049 2.20482 R14 3.34987 0.03406 0.17945 -0.04587 0.00223 3.35210 R15 2.12178 -0.00746 0.02665 -0.03377 -0.00011 2.12167 R16 2.10902 0.01079 0.02308 0.00130 0.00039 2.10941 R17 3.15019 0.10302 0.12962 0.02007 0.00249 3.15267 R18 2.07360 0.01469 0.01368 0.01753 0.00050 2.07410 R19 2.69458 0.08722 0.09700 -0.00398 0.00151 2.69609 R20 2.65075 0.13726 0.06869 0.02076 0.00143 2.65218 A1 2.10257 -0.00370 0.00105 -0.00575 -0.00005 2.10252 A2 1.90884 0.01875 0.00715 0.04163 0.00070 1.90954 A3 2.27085 -0.01528 -0.00861 -0.03640 -0.00066 2.27019 A4 2.09840 0.00061 -0.00028 -0.00024 0.00001 2.09841 A5 1.91558 0.01632 0.00945 0.04530 0.00081 1.91639 A6 2.26864 -0.01699 -0.00941 -0.04497 -0.00082 2.26781 A7 2.07720 0.00052 0.00199 -0.00099 0.00000 2.07720 A8 2.11142 -0.00013 -0.00105 0.00107 0.00001 2.11143 A9 2.09456 -0.00039 -0.00094 -0.00008 -0.00001 2.09455 A10 2.10606 0.00035 -0.00219 0.00329 0.00001 2.10606 A11 2.08281 -0.00069 0.00104 -0.00376 -0.00004 2.08277 A12 2.09429 0.00033 0.00113 0.00049 0.00003 2.09432 A13 2.10528 0.00070 -0.00243 0.00365 0.00001 2.10529 A14 2.09471 0.00002 0.00123 -0.00011 0.00002 2.09474 A15 2.08315 -0.00072 0.00118 -0.00352 -0.00003 2.08312 A16 2.07671 0.00149 0.00179 0.00001 0.00001 2.07672 A17 2.11173 -0.00099 -0.00096 -0.00048 -0.00002 2.11172 A18 2.09474 -0.00050 -0.00083 0.00047 0.00000 2.09475 A19 1.83121 0.01906 -0.02085 0.08537 0.00100 1.83221 A20 1.98274 -0.00956 0.02348 -0.08683 -0.00086 1.98188 A21 1.79917 0.00094 -0.03066 0.05578 0.00031 1.79949 A22 1.95059 -0.01278 0.00920 -0.03567 -0.00048 1.95011 A23 1.90575 -0.00367 -0.00459 -0.01031 -0.00023 1.90552 A24 1.98261 0.00793 0.01832 0.00468 0.00036 1.98297 A25 1.85029 0.00932 -0.01701 0.04382 0.00037 1.85066 A26 2.04987 -0.03497 0.04114 -0.13145 -0.00128 2.04859 A27 1.83284 0.01017 -0.02199 0.05130 0.00041 1.83326 A28 1.89148 0.00586 -0.00593 0.00649 -0.00004 1.89144 A29 1.90159 -0.00985 -0.00427 -0.02623 -0.00047 1.90112 A30 1.93219 0.01951 0.00542 0.05891 0.00100 1.93319 A31 1.55894 0.00668 -0.08481 0.12305 0.00043 1.55936 A32 1.58185 0.00515 0.15513 -0.08497 0.00042 1.58227 A33 1.96241 0.02439 0.02479 0.05750 0.00137 1.96378 A34 3.13635 0.07651 0.10029 0.24364 0.00517 3.14152 A35 1.55228 0.00711 0.06495 -0.04205 0.00052 1.55280 A36 1.58483 0.05830 -0.02127 0.25006 0.00389 1.58872 D1 0.00174 0.00152 0.00042 0.00644 0.00011 0.00185 D2 -3.10723 0.00366 0.00901 0.00457 0.00023 -3.10701 D3 3.10162 -0.00396 -0.01091 -0.00627 -0.00029 3.10133 D4 -0.00735 -0.00183 -0.00232 -0.00814 -0.00018 -0.00753 D5 -0.01455 -0.00215 -0.00385 -0.00539 -0.00015 -0.01470 D6 3.12623 -0.00175 -0.00415 -0.00300 -0.00012 3.12610 D7 -3.10468 0.00362 0.00980 0.00796 0.00030 -3.10437 D8 0.03610 0.00402 0.00950 0.01036 0.00034 0.03643 D9 2.22334 0.00702 0.03397 0.00552 0.00067 2.22401 D10 0.08790 0.01548 0.02264 0.04267 0.00108 0.08898 D11 -2.06528 0.01051 0.00706 0.04834 0.00092 -2.06436 D12 -0.96527 0.00133 0.02145 -0.00753 0.00024 -0.96503 D13 -3.10071 0.00980 0.01012 0.02962 0.00065 -3.10006 D14 1.02930 0.00482 -0.00547 0.03530 0.00049 1.02979 D15 0.01210 0.00001 0.00323 -0.00362 0.00000 0.01210 D16 -3.13003 -0.00009 0.00300 -0.00500 -0.00003 -3.13006 D17 3.11363 -0.00181 -0.00701 0.00084 -0.00010 3.11353 D18 -0.02851 -0.00191 -0.00725 -0.00054 -0.00013 -0.02864 D19 -2.19951 -0.00297 -0.02814 0.01382 -0.00025 -2.19975 D20 -0.08346 -0.01081 -0.02207 -0.02903 -0.00085 -0.08431 D21 2.07189 -0.00041 -0.00503 0.00166 -0.00006 2.07184 D22 0.97887 -0.00109 -0.01865 0.01033 -0.00014 0.97872 D23 3.09491 -0.00894 -0.01258 -0.03252 -0.00075 3.09416 D24 -1.03292 0.00146 0.00446 -0.00183 0.00005 -1.03287 D25 -0.01313 -0.00090 -0.00345 -0.00009 -0.00006 -0.01319 D26 3.13718 -0.00038 -0.00118 -0.00144 -0.00004 3.13713 D27 3.12900 -0.00080 -0.00322 0.00128 -0.00003 3.12896 D28 -0.00388 -0.00028 -0.00095 -0.00007 -0.00002 -0.00390 D29 0.00027 0.00026 0.00002 0.00104 0.00002 0.00028 D30 -3.13238 0.00068 0.00247 -0.00065 0.00003 -3.13235 D31 3.13309 -0.00027 -0.00226 0.00238 0.00000 3.13308 D32 0.00044 0.00015 0.00018 0.00068 0.00001 0.00046 D33 0.01359 0.00130 0.00362 0.00178 0.00009 0.01368 D34 -3.12719 0.00090 0.00391 -0.00059 0.00006 -3.12713 D35 -3.13689 0.00088 0.00119 0.00348 0.00008 -3.13681 D36 0.00552 0.00049 0.00149 0.00111 0.00004 0.00556 D37 -0.11403 -0.01814 -0.02588 -0.05628 -0.00133 -0.11536 D38 3.02238 0.05745 0.04744 0.18439 0.00379 3.02617 D39 1.43183 -0.00823 0.01128 -0.05219 -0.00062 1.43122 D40 -2.18201 -0.02703 -0.02148 -0.08108 -0.00169 -2.18370 D41 0.95440 0.04856 0.05184 0.15959 0.00343 0.95783 D42 -0.63615 -0.01712 0.01568 -0.07699 -0.00098 -0.63713 D43 1.93527 -0.01809 -0.03625 -0.04244 -0.00128 1.93400 D44 -1.21150 0.05750 0.03707 0.19823 0.00384 -1.20766 D45 -2.80205 -0.00818 0.00091 -0.03835 -0.00057 -2.80261 D46 0.11338 0.01609 0.02619 0.04947 0.00123 0.11461 D47 -1.30309 0.00349 -0.44195 -0.06818 -0.66519 -1.96828 D48 -1.84936 -0.00800 -0.00421 -0.00584 -0.00013 -1.84949 D49 2.20789 0.00911 0.02716 0.02251 0.00080 2.20869 D50 0.79142 -0.00349 -0.44099 -0.09514 -0.66561 0.12581 D51 0.24514 -0.01498 -0.00324 -0.03280 -0.00055 0.24459 D52 -1.99077 0.01230 0.02150 0.02949 0.00079 -1.98997 D53 2.87595 -0.00030 -0.44665 -0.08817 -0.66562 2.21033 D54 2.32967 -0.01179 -0.00890 -0.02583 -0.00056 2.32911 Item Value Threshold Converged? Maximum Force 0.137256 0.000450 NO RMS Force 0.024484 0.000300 NO Maximum Displacement 0.007187 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-2.236627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.208970 -0.358894 0.023508 2 6 0 -2.789619 -0.385755 0.013223 3 6 0 -2.070178 0.796891 -0.020498 4 6 0 -2.765536 2.017389 -0.029366 5 6 0 -4.150959 2.041599 -0.020532 6 6 0 -4.887502 0.845470 -0.002183 7 6 0 -4.733590 -1.762008 0.004089 8 6 0 -2.312614 -1.793882 -0.002683 9 1 0 -0.974951 0.790193 -0.039601 10 1 0 -2.200661 2.957662 -0.051782 11 1 0 -4.683189 3.000636 -0.036376 12 1 0 -5.982591 0.875955 -0.009049 13 1 0 -5.474575 -1.819360 0.903499 14 1 0 -1.609791 -1.891099 0.859063 15 16 0 -3.463773 -2.995214 0.119542 16 8 0 -4.448179 -4.022590 0.224158 17 8 0 -3.051838 -3.220307 1.442183 18 1 0 -5.314651 -1.803227 -0.955709 19 1 0 -1.745609 -1.891937 -0.937319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419642 0.000000 3 C 2.431503 1.384697 0.000000 4 C 2.780831 2.403643 1.404713 0.000000 5 C 2.401597 2.783241 2.424654 1.385663 0.000000 6 C 1.382590 2.432542 2.817802 2.424227 1.404833 7 C 1.498110 2.381843 3.693552 4.261244 3.848050 8 C 2.378243 1.486811 2.602152 3.838182 4.253321 9 H 3.432675 2.163022 1.095414 2.170785 3.413708 10 H 3.877952 3.395517 2.164933 1.097132 2.154950 11 H 3.393362 3.880169 3.418271 2.155045 1.096938 12 H 2.161398 3.433290 3.913229 3.413610 2.171114 13 H 2.123465 3.171246 4.391863 4.788505 4.184829 14 H 3.130740 2.091291 2.865462 4.171490 4.764171 15 S 2.741300 2.697232 4.042496 5.063191 5.085403 16 O 3.676976 4.002734 5.379790 6.275103 6.076397 17 O 3.396952 3.185180 4.386454 5.448017 5.570929 18 H 2.065791 3.053496 4.261670 4.685425 4.124490 19 H 3.056395 2.064478 2.859318 4.140949 4.700947 6 7 8 9 10 6 C 0.000000 7 C 2.612024 0.000000 8 C 3.687305 2.421195 0.000000 9 H 3.913120 4.543457 2.910008 0.000000 10 H 3.418030 5.356690 4.753116 2.490067 0.000000 11 H 2.165099 4.763082 5.348660 4.317071 2.482948 12 H 1.095535 2.918737 4.538369 5.008468 4.317213 13 H 2.875105 1.166742 3.289348 5.286381 5.869498 14 H 4.355908 3.241259 1.116251 2.898266 4.968828 15 S 4.097886 1.773855 1.668324 4.533086 6.087818 16 O 4.893081 2.289131 3.095034 5.941024 7.338351 17 O 4.688965 2.650102 2.160736 4.753237 6.412779 18 H 2.847325 1.122739 3.149693 5.137906 5.760215 19 H 4.270756 3.135468 1.097567 2.931490 4.950743 11 12 13 14 15 11 H 0.000000 12 H 2.490675 0.000000 13 H 4.974135 2.890596 0.000000 14 H 5.846080 5.247055 3.865705 0.000000 15 S 6.120580 4.620273 2.457752 2.281054 0.000000 16 O 7.031985 5.138535 2.523730 3.605940 1.426710 17 O 6.599059 5.241636 2.849998 2.046051 1.403473 18 H 4.931633 2.918959 1.866143 4.126391 2.450050 19 H 5.777399 5.145379 4.159214 1.801509 2.299187 16 17 18 19 16 O 0.000000 17 O 2.019161 0.000000 18 H 2.658653 3.588638 0.000000 19 H 3.632162 3.022058 3.570191 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721752 0.715951 -0.026953 2 6 0 0.766841 -0.699093 -0.131830 3 6 0 1.981836 -1.362387 -0.096974 4 6 0 3.161525 -0.615705 0.058002 5 6 0 3.115628 0.765511 0.158980 6 6 0 1.887820 1.446329 0.108655 7 6 0 -0.697733 1.179181 -0.148659 8 6 0 -0.607973 -1.234591 -0.315495 9 1 0 2.031630 -2.452907 -0.187627 10 1 0 4.126747 -1.136268 0.090541 11 1 0 4.044140 1.338734 0.271022 12 1 0 1.864129 2.539547 0.175822 13 1 0 -0.876371 1.852825 0.787064 14 1 0 -0.750654 -1.999033 0.485309 15 16 0 -1.871420 -0.147976 -0.236272 16 8 0 -2.951921 0.781226 -0.168436 17 8 0 -2.199135 -0.660021 1.028698 18 1 0 -0.677398 1.823052 -1.068202 19 1 0 -0.589226 -1.739150 -1.290032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8359544 0.6766896 0.5778645 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 344.2747202113 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000011 -0.000006 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) = 0.820326126218E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0024 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 0.009033561 -0.012766910 0.000601596 2 6 -0.018838474 0.002269389 0.000187828 3 6 0.010814648 -0.003487705 0.000646447 4 6 0.007555917 0.004875909 -0.000682444 5 6 -0.007298795 0.004952558 -0.000457119 6 6 -0.009655843 0.000202210 0.000676384 7 6 -0.048728878 0.051859850 -0.013960867 8 6 0.094859958 0.043737772 -0.072594771 9 1 -0.003722940 0.000155856 0.000577968 10 1 -0.001561675 -0.003538305 0.000375549 11 1 0.001420719 -0.003282780 0.000352107 12 1 0.003626535 -0.000329051 0.000529814 13 1 0.014333621 -0.009020345 -0.021393977 14 1 0.011087249 -0.000239971 0.004629088 15 16 -0.107202932 0.031229746 0.074324869 16 8 -0.045651364 -0.084359143 -0.096254294 17 8 0.076241292 -0.013642557 0.117080548 18 1 -0.004093557 -0.009763216 0.011642085 19 1 0.017780960 0.001146692 -0.006280811 ------------------------------------------------------------------- Cartesian Forces: Max 0.117080548 RMS 0.037496485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134903066 RMS 0.022422028 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.36D-03 DEPred=-2.24D-02 R= 1.05D-01 Trust test= 1.05D-01 RLast= 1.15D+00 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.01642 0.01667 0.02027 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02223 0.02240 Eigenvalues --- 0.04374 0.05519 0.06530 0.08028 0.08143 Eigenvalues --- 0.10181 0.10680 0.10911 0.11164 0.13318 Eigenvalues --- 0.14221 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22600 0.24056 0.24593 0.28024 Eigenvalues --- 0.33654 0.33655 0.33803 0.33805 0.34945 Eigenvalues --- 0.35734 0.37049 0.37229 0.37230 0.37245 Eigenvalues --- 0.39057 0.41935 0.43743 0.46232 0.47664 Eigenvalues --- 0.48691 0.63250 1.10359 1.57609 2.27615 Eigenvalues --- 2.69553 RFO step: Lambda=-5.85707164D-02 EMin= 2.74328187D-05 Quartic linear search produced a step of 0.85904. New curvilinear step failed, DQL= 5.40D+00 SP=-6.20D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-6.65D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-7.12D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-7.60D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-8.09D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-8.56D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-9.00D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-9.40D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00093374 RMS(Int)= 0.42442927 Iteration 2 RMS(Cart)= 0.00864072 RMS(Int)= 0.41744802 Iteration 3 RMS(Cart)= 0.00011267 RMS(Int)= 0.38467711 Iteration 4 RMS(Cart)= 0.00009754 RMS(Int)= 0.35362949 Iteration 5 RMS(Cart)= 0.00010385 RMS(Int)= 0.32164297 Iteration 6 RMS(Cart)= 0.00010741 RMS(Int)= 0.28879536 Iteration 7 RMS(Cart)= 0.00010893 RMS(Int)= 0.25578403 Iteration 8 RMS(Cart)= 0.00010902 RMS(Int)= 0.22300663 Iteration 9 RMS(Cart)= 0.00011409 RMS(Int)= 0.19153259 Iteration 10 RMS(Cart)= 0.00011294 RMS(Int)= 0.16686211 Iteration 11 RMS(Cart)= 0.00004916 RMS(Int)= 0.15993990 Iteration 12 RMS(Cart)= 0.00002707 RMS(Int)= 0.15649543 Iteration 13 RMS(Cart)= 0.00002334 RMS(Int)= 0.15360441 Iteration 14 RMS(Cart)= 0.00002204 RMS(Int)= 0.15089989 Iteration 15 RMS(Cart)= 0.00002148 RMS(Int)= 0.14827576 Iteration 16 RMS(Cart)= 0.00002125 RMS(Int)= 0.14567908 Iteration 17 RMS(Cart)= 0.00002122 RMS(Int)= 0.14307170 Iteration 18 RMS(Cart)= 0.00002134 RMS(Int)= 0.14041326 Iteration 19 RMS(Cart)= 0.00002194 RMS(Int)= 0.13763293 Iteration 20 RMS(Cart)= 0.00002191 RMS(Int)= 0.13462762 Iteration 21 RMS(Cart)= 0.00003812 RMS(Int)= 0.12749297 Iteration 22 RMS(Cart)= 0.00000817 RMS(Int)= 0.12460110 Iteration 23 RMS(Cart)= 0.00000458 RMS(Int)= 0.12119877 Iteration 24 RMS(Cart)= 0.00014540 RMS(Int)= 0.11794790 Iteration 25 RMS(Cart)= 0.00007678 RMS(Int)= 0.11491545 New curvilinear step failed, DQL= 5.30D+00 SP=-9.95D-01. ITry= 9 IFail=1 DXMaxC= 5.28D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00049477 RMS(Int)= 0.42397868 Iteration 2 RMS(Cart)= 0.00457916 RMS(Int)= 0.41800852 Iteration 3 RMS(Cart)= 0.00007784 RMS(Int)= 0.38553450 Iteration 4 RMS(Cart)= 0.00008321 RMS(Int)= 0.35467177 Iteration 5 RMS(Cart)= 0.00008717 RMS(Int)= 0.32295959 Iteration 6 RMS(Cart)= 0.00009109 RMS(Int)= 0.29032850 Iteration 7 RMS(Cart)= 0.00009380 RMS(Int)= 0.25730423 Iteration 8 RMS(Cart)= 0.00009375 RMS(Int)= 0.22442385 Iteration 9 RMS(Cart)= 0.00009551 RMS(Int)= 0.19240416 Iteration 10 RMS(Cart)= 0.00009571 RMS(Int)= 0.16485212 Iteration 11 RMS(Cart)= 0.00005835 RMS(Int)= 0.15303063 Iteration 12 RMS(Cart)= 0.00002270 RMS(Int)= 0.14936910 Iteration 13 RMS(Cart)= 0.00001887 RMS(Int)= 0.14640240 Iteration 14 RMS(Cart)= 0.00001759 RMS(Int)= 0.14366471 Iteration 15 RMS(Cart)= 0.00001703 RMS(Int)= 0.14102571 Iteration 16 RMS(Cart)= 0.00001679 RMS(Int)= 0.13842556 Iteration 17 RMS(Cart)= 0.00001673 RMS(Int)= 0.13582472 Iteration 18 RMS(Cart)= 0.00001688 RMS(Int)= 0.13318328 Iteration 19 RMS(Cart)= 0.00001711 RMS(Int)= 0.13044721 Iteration 20 RMS(Cart)= 0.00001704 RMS(Int)= 0.12753757 Iteration 21 RMS(Cart)= 0.00001734 RMS(Int)= 0.12420266 Iteration 22 RMS(Cart)= 0.00001919 RMS(Int)= 0.11841089 Iteration 23 RMS(Cart)= 0.00001729 RMS(Int)= 0.11533711 Iteration 24 RMS(Cart)= 0.00012384 RMS(Int)= 0.11182438 Iteration 25 RMS(Cart)= 0.00008233 RMS(Int)= 0.10856226 Iteration 26 RMS(Cart)= 0.00048654 RMS(Int)= 0.10479006 Iteration 27 RMS(Cart)= 0.00016167 RMS(Int)= 0.10202247 New curvilinear step failed, DQL= 5.33D+00 SP=-9.88D-01. ITry=10 IFail=1 DXMaxC= 2.86D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00907146 RMS(Int)= 0.61154705 XScale= 0.19218361 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00181429 RMS(Int)= 0.42724625 XScale= 0.19204491 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00036286 RMS(Int)= 0.42650370 XScale= 0.19235785 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00007257 RMS(Int)= 0.09936480 XScale=449.04224506 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00007257 RMS(Int)= 0.09880405 XScale=124.15289846 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00007257 RMS(Int)= 0.08947693 XScale= 9.15662916 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00007257 RMS(Int)= 0.42574668 XScale= 0.19264239 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00007222 RMS(Int)= 0.42573831 XScale= 0.19264553 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.41044520 XScale= 0.19854284 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.08441236 XScale= 6.05632234 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.06998923 XScale= 3.03715979 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.16618861 XScale= 0.39061944 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.16608743 XScale= 0.39077833 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.06335244 XScale= 2.44731937 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.05342251 XScale= 1.86560126 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.03955010 XScale= 1.29927810 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.05098430 XScale= 0.77378464 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.05098212 XScale= 0.77380319 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.03723804 XScale= 1.18946176 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.03613826 XScale= 1.08143660 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.03731936 XScale= 0.97569679 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.03731934 XScale= 0.97569732 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.03615283 XScale= 1.06009050 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68273 0.00966 0.00027 0.01231 0.00006 2.68280 R2 2.61272 0.00399 0.00010 0.00682 0.00003 2.61275 R3 2.83102 -0.00321 -0.00023 -0.01663 -0.00008 2.83093 R4 2.61670 0.00144 0.00006 0.00326 0.00002 2.61671 R5 2.80967 0.00481 0.00019 0.01419 0.00007 2.80974 R6 2.65452 0.00141 0.00004 0.00313 0.00002 2.65454 R7 2.07003 -0.00373 -0.00013 -0.00951 -0.00005 2.06998 R8 2.61852 0.00675 0.00019 0.01335 0.00007 2.61859 R9 2.07328 -0.00384 -0.00013 -0.00982 -0.00005 2.07323 R10 2.65475 0.00201 0.00004 0.00363 0.00002 2.65477 R11 2.07291 -0.00356 -0.00012 -0.00919 -0.00005 2.07287 R12 2.07026 -0.00364 -0.00012 -0.00927 -0.00005 2.07021 R13 2.20482 -0.02515 -0.00042 -0.04535 -0.00023 2.20459 R14 3.35210 0.03675 0.00192 0.10428 0.00053 3.35263 R15 2.12167 -0.00748 -0.00010 -0.01238 -0.00006 2.12161 R16 2.10941 0.01058 0.00034 0.02485 0.00013 2.10953 R17 3.15267 0.10539 0.00214 0.13554 0.00069 3.15336 R18 2.07410 0.01443 0.00043 0.03241 0.00016 2.07426 R19 2.69609 0.08519 0.00130 0.06790 0.00034 2.69644 R20 2.65218 0.13490 0.00123 0.07783 0.00039 2.65257 A1 2.10252 -0.00296 -0.00004 -0.00198 -0.00001 2.10251 A2 1.90954 0.01678 0.00060 0.03710 0.00019 1.90972 A3 2.27019 -0.01396 -0.00057 -0.03420 -0.00017 2.27002 A4 2.09841 0.00149 0.00001 0.00285 0.00001 2.09843 A5 1.91639 0.01385 0.00069 0.04417 0.00022 1.91661 A6 2.26781 -0.01539 -0.00071 -0.04700 -0.00024 2.26758 A7 2.07720 0.00009 0.00000 -0.00147 -0.00001 2.07720 A8 2.11143 0.00008 0.00001 0.00131 0.00001 2.11144 A9 2.09455 -0.00017 -0.00001 0.00017 0.00000 2.09455 A10 2.10606 -0.00006 0.00001 0.00048 0.00000 2.10607 A11 2.08277 -0.00047 -0.00003 -0.00249 -0.00001 2.08276 A12 2.09432 0.00053 0.00003 0.00205 0.00001 2.09433 A13 2.10529 0.00032 0.00001 0.00064 0.00000 2.10530 A14 2.09474 0.00020 0.00002 0.00143 0.00001 2.09474 A15 2.08312 -0.00052 -0.00003 -0.00203 -0.00001 2.08311 A16 2.07672 0.00111 0.00001 -0.00040 0.00000 2.07672 A17 2.11172 -0.00080 -0.00001 -0.00075 0.00000 2.11171 A18 2.09475 -0.00031 0.00000 0.00116 0.00001 2.09475 A19 1.83221 0.01267 0.00086 0.03825 0.00019 1.83240 A20 1.98188 -0.00281 -0.00074 -0.03863 -0.00019 1.98169 A21 1.79949 0.00266 0.00027 0.06982 0.00035 1.79983 A22 1.95011 -0.01183 -0.00041 -0.03835 -0.00019 1.94992 A23 1.90552 -0.00287 -0.00020 -0.01650 -0.00008 1.90544 A24 1.98297 0.00390 0.00031 -0.00410 -0.00002 1.98295 A25 1.85066 0.00824 0.00032 0.03396 0.00017 1.85083 A26 2.04859 -0.02693 -0.00110 -0.07001 -0.00035 2.04824 A27 1.83326 0.00627 0.00036 0.00582 0.00003 1.83329 A28 1.89144 0.00465 -0.00004 0.00797 0.00004 1.89148 A29 1.90112 -0.00885 -0.00041 -0.03432 -0.00017 1.90095 A30 1.93319 0.01648 0.00086 0.05503 0.00028 1.93347 A31 1.55936 -0.00293 0.00037 0.02567 0.00013 1.55949 A32 1.58227 -0.02540 0.00036 -0.03067 -0.00016 1.58211 A33 1.96378 0.02179 0.00118 0.07975 0.00040 1.96418 A34 3.14152 0.05783 0.00444 0.01020 0.00007 3.14159 A35 1.55280 0.00393 0.00045 -0.08662 -0.00043 1.55237 A36 1.58872 0.05348 0.00334 0.09674 0.00050 1.58922 D1 0.00185 0.00087 0.00010 -0.00601 -0.00003 0.00183 D2 -3.10701 0.00274 0.00019 -0.00577 -0.00003 -3.10704 D3 3.10133 -0.00242 -0.00025 0.01370 0.00007 3.10140 D4 -0.00753 -0.00055 -0.00015 0.01393 0.00007 -0.00747 D5 -0.01470 -0.00125 -0.00013 0.00922 0.00005 -0.01466 D6 3.12610 -0.00084 -0.00011 0.01289 0.00006 3.12617 D7 -3.10437 0.00188 0.00026 -0.01725 -0.00008 -3.10446 D8 0.03643 0.00230 0.00029 -0.01358 -0.00007 0.03637 D9 2.22401 0.00352 0.00057 -0.04781 -0.00024 2.22377 D10 0.08898 0.01119 0.00093 -0.00352 -0.00001 0.08897 D11 -2.06436 0.00619 0.00079 -0.02377 -0.00011 -2.06448 D12 -0.96503 0.00029 0.00020 -0.02430 -0.00012 -0.96515 D13 -3.10006 0.00795 0.00056 0.01999 0.00010 -3.09995 D14 1.02979 0.00296 0.00042 -0.00026 0.00000 1.02979 D15 0.01210 0.00005 0.00000 -0.00076 0.00000 0.01210 D16 -3.13006 -0.00003 -0.00003 -0.00323 -0.00002 -3.13008 D17 3.11353 -0.00153 -0.00009 0.00118 0.00001 3.11353 D18 -0.02864 -0.00161 -0.00011 -0.00129 -0.00001 -0.02864 D19 -2.19975 -0.00335 -0.00021 -0.01018 -0.00005 -2.19980 D20 -0.08431 -0.00838 -0.00073 -0.01883 -0.00010 -0.08441 D21 2.07184 0.00027 -0.00005 0.01122 0.00006 2.07189 D22 0.97872 -0.00175 -0.00012 -0.01143 -0.00006 0.97867 D23 3.09416 -0.00677 -0.00064 -0.02007 -0.00010 3.09406 D24 -1.03287 0.00187 0.00004 0.00997 0.00005 -1.03282 D25 -0.01319 -0.00057 -0.00005 0.00414 0.00002 -0.01317 D26 3.13713 -0.00032 -0.00004 -0.00235 -0.00001 3.13712 D27 3.12896 -0.00049 -0.00003 0.00658 0.00003 3.12899 D28 -0.00390 -0.00024 -0.00001 0.00010 0.00000 -0.00390 D29 0.00028 0.00017 0.00001 -0.00084 0.00000 0.00028 D30 -3.13235 0.00029 0.00003 -0.00756 -0.00004 -3.13238 D31 3.13308 -0.00008 0.00000 0.00566 0.00003 3.13311 D32 0.00046 0.00004 0.00001 -0.00105 -0.00001 0.00045 D33 0.01368 0.00076 0.00008 -0.00585 -0.00003 0.01366 D34 -3.12713 0.00035 0.00005 -0.00948 -0.00005 -3.12718 D35 -3.13681 0.00065 0.00007 0.00084 0.00000 -3.13681 D36 0.00556 0.00023 0.00004 -0.00280 -0.00001 0.00555 D37 -0.11536 -0.01283 -0.00114 -0.00661 -0.00004 -0.11539 D38 3.02617 0.03758 0.00326 0.00228 0.00002 3.02620 D39 1.43122 -0.01025 -0.00053 -0.09146 -0.00046 1.43076 D40 -2.18370 -0.01882 -0.00145 -0.00199 -0.00002 -2.18372 D41 0.95783 0.03159 0.00295 0.00690 0.00005 0.95787 D42 -0.63713 -0.01625 -0.00084 -0.08683 -0.00044 -0.63757 D43 1.93400 -0.00858 -0.00110 0.05389 0.00026 1.93426 D44 -1.20766 0.04183 0.00330 0.06277 0.00033 -1.20733 D45 -2.80261 -0.00600 -0.00049 -0.03096 -0.00016 -2.80277 D46 0.11461 0.01151 0.00105 0.01295 0.00007 0.11468 D47 -1.96828 0.00194 -0.57142 0.00943 -0.56884 -2.53712 D48 -1.84949 -0.01028 -0.00011 -0.06792 -0.00034 -1.84983 D49 2.20869 0.00766 0.00069 0.01620 0.00008 2.20878 D50 0.12581 -0.00191 -0.57179 0.01268 -0.56882 -0.44302 D51 0.24459 -0.01413 -0.00047 -0.06467 -0.00032 0.24427 D52 -1.98997 0.00953 0.00068 0.01191 0.00006 -1.98991 D53 2.21033 -0.00004 -0.57180 0.00839 -0.56885 1.64148 D54 2.32911 -0.01226 -0.00048 -0.06896 -0.00035 2.32877 Item Value Threshold Converged? Maximum Force 0.134903 0.000450 NO RMS Force 0.022422 0.000300 NO Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.801963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.209041 -0.358905 0.023405 2 6 0 -2.789658 -0.385784 0.013204 3 6 0 -2.070180 0.796852 -0.020448 4 6 0 -2.765519 2.017371 -0.029334 5 6 0 -4.150977 2.041609 -0.020563 6 6 0 -4.887555 0.845489 -0.002265 7 6 0 -4.733921 -1.761875 0.004021 8 6 0 -2.312343 -1.793844 -0.002709 9 1 0 -0.974977 0.790134 -0.039469 10 1 0 -2.200627 2.957604 -0.051683 11 1 0 -4.683182 3.000633 -0.036385 12 1 0 -5.982619 0.875995 -0.009135 13 1 0 -5.474736 -1.819326 0.903409 14 1 0 -1.609440 -1.891109 0.859051 15 16 0 -3.463914 -2.995275 0.119612 16 8 0 -4.448622 -4.022618 0.224210 17 8 0 -3.051191 -3.220296 1.442241 18 1 0 -5.315117 -1.803356 -0.955645 19 1 0 -1.745159 -1.891778 -0.937351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419674 0.000000 3 C 2.431548 1.384705 0.000000 4 C 2.780868 2.403652 1.404721 0.000000 5 C 2.401619 2.783266 2.424694 1.385699 0.000000 6 C 1.382609 2.432579 2.817853 2.424268 1.404843 7 C 1.498065 2.381989 3.693671 4.261270 3.847976 8 C 2.378486 1.486848 2.602050 3.838156 4.253422 9 H 3.432698 2.163013 1.095388 2.170772 3.413726 10 H 3.877963 3.395499 2.164912 1.097105 2.154966 11 H 3.393359 3.880169 3.418287 2.155061 1.096913 12 H 2.161392 3.433305 3.913256 3.413632 2.171105 13 H 2.123492 3.171301 4.391914 4.788540 4.184839 14 H 3.131115 2.091501 2.865473 4.171566 4.764389 15 S 2.741334 2.697293 4.042566 5.063256 5.085461 16 O 3.677024 4.002905 5.379975 6.275236 6.076459 17 O 3.397245 3.185123 4.386265 5.447963 5.571084 18 H 2.066006 3.053870 4.262077 4.685772 4.124726 19 H 3.056708 2.064595 2.859210 4.140903 4.701064 6 7 8 9 10 6 C 0.000000 7 C 2.611894 0.000000 8 C 3.687519 2.421799 0.000000 9 H 3.913146 4.543601 2.909785 0.000000 10 H 3.418048 5.356694 4.753014 2.490039 0.000000 11 H 2.165081 4.762950 5.348741 4.317071 2.482975 12 H 1.095511 2.918523 4.538613 5.008470 4.317218 13 H 2.875112 1.166621 3.289746 5.286411 5.869502 14 H 4.356245 3.241938 1.116317 2.898094 4.968798 15 S 4.097936 1.774135 1.668686 4.533149 6.087857 16 O 4.893099 2.289287 3.095579 5.941239 7.338467 17 O 4.689290 2.650859 2.160681 4.752861 6.412622 18 H 2.847478 1.122706 3.150370 5.138325 5.760550 19 H 4.271026 3.136201 1.097654 2.931216 4.950593 11 12 13 14 15 11 H 0.000000 12 H 2.490656 0.000000 13 H 4.974110 2.890577 0.000000 14 H 5.846267 5.247409 3.866218 0.000000 15 S 6.120610 4.620300 2.457763 2.281453 0.000000 16 O 7.031997 5.138482 2.523632 3.606565 1.426892 17 O 6.599219 5.242076 2.850725 2.045848 1.403681 18 H 4.931805 2.918966 1.865962 4.127090 2.450265 19 H 5.777491 5.145698 4.159734 1.801522 2.299782 16 17 18 19 16 O 0.000000 17 O 2.019934 0.000000 18 H 2.658570 3.589281 0.000000 19 H 3.632961 3.022108 3.571099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721751 0.716016 -0.026977 2 6 0 0.766826 -0.699056 -0.131921 3 6 0 1.981808 -1.362390 -0.097057 4 6 0 3.161515 -0.615735 0.057992 5 6 0 3.115642 0.765512 0.159057 6 6 0 1.887844 1.446367 0.108742 7 6 0 -0.697609 1.179514 -0.148583 8 6 0 -0.607903 -1.234848 -0.315677 9 1 0 2.031580 -2.452883 -0.187743 10 1 0 4.126695 -1.136319 0.090548 11 1 0 4.044136 1.338700 0.271187 12 1 0 1.864168 2.539553 0.176019 13 1 0 -0.876347 1.852887 0.787166 14 1 0 -0.750632 -1.999458 0.485050 15 16 0 -1.871484 -0.147848 -0.236241 16 8 0 -2.951970 0.781645 -0.168315 17 8 0 -2.199097 -0.660809 1.028615 18 1 0 -0.677548 1.823595 -1.067945 19 1 0 -0.589014 -1.739477 -1.290273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8351785 0.6766860 0.5778275 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 344.2624491122 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000001 0.000001 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) = 0.817271447361E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0024 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 0.009051257 -0.012752089 0.000596322 2 6 -0.018827645 0.002222995 0.000185260 3 6 0.010777790 -0.003474077 0.000647205 4 6 0.007521134 0.004857579 -0.000679718 5 6 -0.007265768 0.004932425 -0.000455670 6 6 -0.009618611 0.000205351 0.000675037 7 6 -0.048536732 0.051715680 -0.013926774 8 6 0.094649095 0.043666664 -0.072588432 9 1 -0.003711407 0.000155027 0.000577051 10 1 -0.001558427 -0.003526969 0.000374198 11 1 0.001417760 -0.003272779 0.000350858 12 1 0.003615591 -0.000328888 0.000528268 13 1 0.014302013 -0.009006482 -0.021359925 14 1 0.011038023 -0.000242653 0.004594002 15 16 -0.107100374 0.031267333 0.074467661 16 8 -0.045391123 -0.084091095 -0.096063753 17 8 0.075992574 -0.013713445 0.116670441 18 1 -0.004074851 -0.009746613 0.011634945 19 1 0.017719700 0.001132036 -0.006226978 ------------------------------------------------------------------- Cartesian Forces: Max 0.116670441 RMS 0.037419466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134475960 RMS 0.020381984 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.05D-04 DEPred=-2.80D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.85D-01 DXNew= 8.4853D-01 2.9558D+00 Trust test= 1.09D+00 RLast= 9.85D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01642 0.01667 0.02030 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02224 0.02240 Eigenvalues --- 0.04374 0.05520 0.06532 0.08028 0.08142 Eigenvalues --- 0.10254 0.10696 0.10927 0.11163 0.13387 Eigenvalues --- 0.14291 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22599 0.24056 0.24593 0.28141 Eigenvalues --- 0.33653 0.33654 0.33803 0.33805 0.34950 Eigenvalues --- 0.35698 0.37049 0.37230 0.37231 0.37253 Eigenvalues --- 0.39040 0.41935 0.43747 0.46236 0.47664 Eigenvalues --- 0.48692 0.62765 1.10343 2.26224 2.69318 Eigenvalues --- 200.70685 RFO step: Lambda=-5.98643445D-02 EMin= 3.15739099D-08 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00379101 RMS(Int)= 0.16348276 Iteration 2 RMS(Cart)= 0.03406912 RMS(Int)= 0.12693455 Iteration 3 RMS(Cart)= 0.02072512 RMS(Int)= 0.10770906 Iteration 4 RMS(Cart)= 0.02983943 RMS(Int)= 0.08141702 Iteration 5 RMS(Cart)= 0.01537014 RMS(Int)= 0.05418805 Iteration 6 RMS(Cart)= 0.00435074 RMS(Int)= 0.03623326 Iteration 7 RMS(Cart)= 0.00319983 RMS(Int)= 0.02972143 SLEqS3 Cycle: 571 Max:0.319942E-01 RMS:0.808175E-02 Conv:0.210972E-03 SLEqS3 Cycle: 571 Max:0.373161E-01 RMS:0.104935E-01 Conv:0.210972E-03 Iteration 8 RMS(Cart)= 0.00011103 RMS(Int)= 0.02963163 SLEqS3 Cycle: 20 Max:0.367757E-01 RMS: 3615.36 Conv:0.189941E-01 Iteration 9 RMS(Cart)= 0.00007223 RMS(Int)= 0.02957376 SLEqS3 Cycle: 19 Max:0.387674E-01 RMS: 4093.91 Conv:0.215189E-01 Iteration 10 RMS(Cart)= 0.00007820 RMS(Int)= 0.02951165 SLEqS3 Cycle: 19 Max:0.386587E-01 RMS: 4372.24 Conv:0.229932E-01 Iteration 11 RMS(Cart)= 0.00006697 RMS(Int)= 0.02945820 Iteration 12 RMS(Cart)= 0.03227348 RMS(Int)= 0.00699591 Iteration 13 RMS(Cart)= 0.00083770 RMS(Int)= 0.00619549 Iteration 14 RMS(Cart)= 0.00082724 RMS(Int)= 0.00540750 Iteration 15 RMS(Cart)= 0.00081698 RMS(Int)= 0.00463260 Iteration 16 RMS(Cart)= 0.00080535 RMS(Int)= 0.00387364 Iteration 17 RMS(Cart)= 0.00079062 RMS(Int)= 0.00313629 Iteration 18 RMS(Cart)= 0.00077070 RMS(Int)= 0.00243037 Iteration 19 RMS(Cart)= 0.00074284 RMS(Int)= 0.00177290 Iteration 20 RMS(Cart)= 0.00070283 RMS(Int)= 0.00119548 Iteration 21 RMS(Cart)= 0.00064348 RMS(Int)= 0.00076139 Iteration 22 RMS(Cart)= 0.00055004 RMS(Int)= 0.00056044 Iteration 23 RMS(Cart)= 0.00036105 RMS(Int)= 0.00053293 Iteration 24 RMS(Cart)= 0.00002616 RMS(Int)= 0.00053238 Iteration 25 RMS(Cart)= 0.00000053 RMS(Int)= 0.00053238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68280 0.01008 0.00012 0.01327 0.01366 2.69646 R2 2.61275 0.00401 0.00007 0.00705 0.00713 2.61988 R3 2.83093 -0.00233 -0.00017 -0.01630 -0.01662 2.81431 R4 2.61671 0.00140 0.00003 0.00342 0.00347 2.62019 R5 2.80974 0.00427 0.00014 0.01496 0.01543 2.82517 R6 2.65454 0.00136 0.00003 0.00321 0.00324 2.65778 R7 2.06998 -0.00372 -0.00010 -0.00977 -0.00987 2.06011 R8 2.61859 0.00671 0.00013 0.01376 0.01387 2.63246 R9 2.07323 -0.00383 -0.00010 -0.01008 -0.01018 2.06305 R10 2.65477 0.00203 0.00004 0.00374 0.00376 2.65853 R11 2.07287 -0.00355 -0.00009 -0.00944 -0.00953 2.06333 R12 2.07021 -0.00363 -0.00009 -0.00952 -0.00961 2.06060 R13 2.20459 -0.02511 -0.00046 -0.04524 -0.04569 2.15890 R14 3.35263 0.03602 0.00106 0.11036 0.11111 3.46374 R15 2.12161 -0.00748 -0.00012 -0.01207 -0.01220 2.10941 R16 2.10953 0.01052 0.00025 0.02604 0.02629 2.13583 R17 3.15336 0.10494 0.00137 0.14184 0.14318 3.29654 R18 2.07426 0.01436 0.00033 0.03363 0.03395 2.10822 R19 2.69644 0.08483 0.00069 0.07178 0.07246 2.76890 R20 2.65257 0.13448 0.00079 0.08161 0.08240 2.73497 A1 2.10251 -0.00324 -0.00002 -0.00220 -0.00224 2.10027 A2 1.90972 0.01789 0.00037 0.03884 0.03910 1.94882 A3 2.27002 -0.01461 -0.00034 -0.03565 -0.03612 2.23390 A4 2.09843 0.00164 0.00003 0.00282 0.00272 2.10115 A5 1.91661 0.01365 0.00044 0.04565 0.04652 1.96313 A6 2.26758 -0.01533 -0.00047 -0.04847 -0.04924 2.21834 A7 2.07720 0.00005 -0.00001 -0.00138 -0.00133 2.07586 A8 2.11144 0.00010 0.00001 0.00127 0.00125 2.11269 A9 2.09455 -0.00015 0.00000 0.00011 0.00008 2.09463 A10 2.10607 -0.00006 0.00000 0.00049 0.00051 2.10658 A11 2.08276 -0.00047 -0.00002 -0.00254 -0.00258 2.08018 A12 2.09433 0.00053 0.00002 0.00209 0.00210 2.09643 A13 2.10530 0.00040 0.00001 0.00067 0.00067 2.10597 A14 2.09474 0.00017 0.00001 0.00146 0.00147 2.09621 A15 2.08311 -0.00056 -0.00002 -0.00208 -0.00211 2.08101 A16 2.07672 0.00122 0.00000 -0.00026 -0.00024 2.07648 A17 2.11171 -0.00085 -0.00001 -0.00083 -0.00085 2.11086 A18 2.09475 -0.00036 0.00001 0.00109 0.00109 2.09584 A19 1.83240 0.00641 0.00039 0.03695 0.03625 1.86865 A20 1.98169 -0.00400 -0.00039 -0.04015 -0.04096 1.94072 A21 1.79983 0.00969 0.00070 0.07113 0.07169 1.87152 A22 1.94992 -0.00723 -0.00039 -0.03743 -0.03782 1.91210 A23 1.90544 -0.00310 -0.00017 -0.01705 -0.01928 1.88616 A24 1.98295 -0.00016 -0.00004 -0.00317 -0.00248 1.98046 A25 1.85083 0.01051 0.00034 0.03544 0.03552 1.88635 A26 2.04824 -0.02701 -0.00070 -0.07184 -0.07170 1.97654 A27 1.83329 0.00415 0.00006 0.00475 0.00592 1.83921 A28 1.89148 0.00639 0.00008 0.00939 0.00980 1.90128 A29 1.90095 -0.00886 -0.00034 -0.03517 -0.03593 1.86502 A30 1.93347 0.01475 0.00055 0.05586 0.05613 1.98960 A31 1.55949 -0.00131 0.00025 0.02617 0.02549 1.58498 A32 1.58211 -0.02254 -0.00032 -0.02371 -0.02475 1.55735 A33 1.96418 0.01813 0.00080 0.08116 0.08223 2.04642 A34 3.14159 0.02703 0.00014 -0.00280 -0.00094 3.14066 A35 1.55237 -0.01022 -0.00086 -0.09358 -0.09258 1.45979 A36 1.58922 0.03111 0.00100 0.09141 0.09275 1.68197 D1 0.00183 -0.00021 -0.00006 -0.00680 -0.00676 -0.00493 D2 -3.10704 0.00108 -0.00006 -0.00585 -0.00587 -3.11291 D3 3.10140 0.00025 0.00013 0.01469 0.01563 3.11702 D4 -0.00747 0.00153 0.00014 0.01563 0.01651 0.00905 D5 -0.01466 0.00031 0.00009 0.00999 0.00996 -0.00470 D6 3.12617 0.00077 0.00013 0.01368 0.01366 3.13983 D7 -3.10446 -0.00122 -0.00017 -0.01875 -0.01868 -3.12313 D8 0.03637 -0.00075 -0.00013 -0.01507 -0.01497 0.02140 D9 2.22377 -0.00333 -0.00047 -0.05157 -0.05301 2.17077 D10 0.08897 0.00362 -0.00003 -0.00663 -0.00635 0.08262 D11 -2.06448 -0.00046 -0.00023 -0.02804 -0.02721 -2.09169 D12 -0.96515 -0.00233 -0.00024 -0.02601 -0.02718 -0.99233 D13 -3.09995 0.00463 0.00020 0.01893 0.01948 -3.08047 D14 1.02979 0.00054 0.00000 -0.00248 -0.00139 1.02840 D15 0.01210 0.00001 -0.00001 -0.00041 -0.00044 0.01166 D16 -3.13008 -0.00004 -0.00003 -0.00281 -0.00287 -3.13295 D17 3.11353 -0.00085 0.00001 0.00072 0.00077 3.11430 D18 -0.02864 -0.00090 -0.00001 -0.00168 -0.00167 -0.03031 D19 -2.19980 -0.00276 -0.00010 -0.01154 -0.01124 -2.21104 D20 -0.08441 -0.00381 -0.00019 -0.01840 -0.01860 -0.10301 D21 2.07189 0.00083 0.00011 0.01065 0.01118 2.08308 D22 0.97867 -0.00183 -0.00012 -0.01203 -0.01176 0.96691 D23 3.09406 -0.00287 -0.00021 -0.01889 -0.01912 3.07494 D24 -1.03282 0.00176 0.00010 0.01016 0.01066 -1.02216 D25 -0.01317 0.00007 0.00004 0.00422 0.00423 -0.00894 D26 3.13712 -0.00020 -0.00002 -0.00234 -0.00236 3.13476 D27 3.12899 0.00012 0.00007 0.00659 0.00664 3.13563 D28 -0.00390 -0.00015 0.00000 0.00004 0.00005 -0.00385 D29 0.00028 0.00003 -0.00001 -0.00093 -0.00093 -0.00065 D30 -3.13238 -0.00040 -0.00007 -0.00776 -0.00781 -3.14019 D31 3.13311 0.00031 0.00006 0.00564 0.00569 3.13881 D32 0.00045 -0.00013 -0.00001 -0.00119 -0.00118 -0.00073 D33 0.01366 -0.00020 -0.00006 -0.00619 -0.00619 0.00746 D34 -3.12718 -0.00066 -0.00009 -0.00984 -0.00986 -3.13704 D35 -3.13681 0.00023 0.00001 0.00061 0.00064 -3.13617 D36 0.00555 -0.00023 -0.00003 -0.00303 -0.00303 0.00252 D37 -0.11539 -0.00426 -0.00008 -0.00374 -0.00403 -0.11943 D38 3.02620 0.00846 0.00005 -0.00505 -0.00346 3.02274 D39 1.43076 -0.01625 -0.00091 -0.09595 -0.09698 1.33378 D40 -2.18372 -0.00462 -0.00003 0.00293 0.00220 -2.18152 D41 0.95787 0.00809 0.00009 0.00161 0.00277 0.96064 D42 -0.63757 -0.01662 -0.00087 -0.08928 -0.09075 -0.72831 D43 1.93426 0.00541 0.00053 0.05805 0.05783 1.99209 D44 -1.20733 0.01813 0.00065 0.05674 0.05841 -1.14893 D45 -2.80277 -0.00658 -0.00031 -0.03416 -0.03511 -2.83788 D46 0.11468 0.00405 0.00014 0.01101 0.01102 0.12570 D47 -2.53712 -0.00095 -1.13768 -0.00197 -1.14003 2.60603 D48 -1.84983 -0.01432 -0.00068 -0.07140 -0.07236 -1.92219 D49 2.20878 0.00452 0.00017 0.01607 0.01648 2.22526 D50 -0.44302 -0.00049 -1.13765 0.00310 -1.13457 -1.57759 D51 0.24427 -0.01385 -0.00065 -0.06634 -0.06689 0.17738 D52 -1.98991 0.00644 0.00012 0.01213 0.01292 -1.97699 D53 1.64148 0.00144 -1.13769 -0.00085 -1.13813 0.50335 D54 2.32877 -0.01193 -0.00069 -0.07028 -0.07045 2.25832 Item Value Threshold Converged? Maximum Force 0.134476 0.000450 NO RMS Force 0.020382 0.000300 NO Maximum Displacement 0.258956 0.001800 NO RMS Displacement 0.047278 0.001200 NO Predicted change in Energy=-3.348279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.224790 -0.361722 0.000142 2 6 0 -2.798253 -0.392626 0.009553 3 6 0 -2.071015 0.787758 -0.008343 4 6 0 -2.762018 2.012667 -0.021505 5 6 0 -4.154700 2.043508 -0.027404 6 6 0 -4.898816 0.849594 -0.021106 7 6 0 -4.804245 -1.733592 -0.011423 8 6 0 -2.256563 -1.785955 -0.007100 9 1 0 -0.980908 0.776585 -0.009459 10 1 0 -2.193430 2.944598 -0.029101 11 1 0 -4.681261 2.999947 -0.038953 12 1 0 -5.988635 0.884737 -0.030105 13 1 0 -5.508787 -1.807529 0.884863 14 1 0 -1.537204 -1.892989 0.858052 15 16 0 -3.494169 -3.007548 0.131295 16 8 0 -4.532922 -4.034475 0.246786 17 8 0 -2.914157 -3.217899 1.440482 18 1 0 -5.415440 -1.826546 -0.940841 19 1 0 -1.651464 -1.856991 -0.941668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426903 0.000000 3 C 2.441336 1.386543 0.000000 4 C 2.788887 2.405766 1.406435 0.000000 5 C 2.406408 2.788559 2.432902 1.393036 0.000000 6 C 1.386379 2.440577 2.828505 2.432826 1.406832 7 C 1.489271 2.413013 3.718569 4.266760 3.832576 8 C 2.429488 1.495015 2.580393 3.832129 4.274122 9 H 3.437820 2.161055 1.090165 2.168040 3.417363 10 H 3.880597 3.391809 2.160411 1.091717 2.158367 11 H 3.392744 3.880416 3.421710 2.158361 1.091868 12 H 2.160028 3.436825 3.918880 3.418093 2.169349 13 H 2.126437 3.180426 4.399045 4.791673 4.182853 14 H 3.209970 2.135716 2.867403 4.186638 4.809504 15 S 2.747983 2.708678 4.055763 5.075623 5.096534 16 O 3.693900 4.040844 5.420333 6.306822 6.095909 17 O 3.456890 3.169094 4.342265 5.433173 5.601432 18 H 2.109219 3.131940 4.346184 4.756615 4.171468 19 H 3.121673 2.089093 2.835809 4.129683 4.723977 6 7 8 9 10 6 C 0.000000 7 C 2.584934 0.000000 8 C 3.731999 2.548224 0.000000 9 H 3.918605 4.573718 2.862500 0.000000 10 H 3.421727 5.357436 4.731025 2.484125 0.000000 11 H 2.161404 4.735216 5.365168 4.317038 2.488466 12 H 1.090423 2.873808 4.589279 5.008937 4.318172 13 H 2.872829 1.142442 3.372391 5.289531 5.865972 14 H 4.426637 3.384516 1.130230 2.861584 4.961846 15 S 4.107774 1.832931 1.744452 4.544882 6.094727 16 O 4.905076 2.331170 3.209691 5.985713 7.365921 17 O 4.756008 2.807780 2.139716 4.668584 6.376166 18 H 2.876550 1.116252 3.294242 5.225786 5.828931 19 H 4.326468 3.289470 1.115620 2.873043 4.917495 11 12 13 14 15 11 H 0.000000 12 H 2.486648 0.000000 13 H 4.964882 2.883698 0.000000 14 H 5.884772 5.321637 3.972592 0.000000 15 S 6.126025 4.625829 2.463046 2.366459 0.000000 16 O 7.041786 5.137549 2.513711 3.732818 1.465239 17 O 6.631214 5.333541 3.004989 1.997651 1.447283 18 H 4.964621 2.917027 1.828188 4.275646 2.497104 19 H 5.795206 5.211436 4.268208 1.803702 2.422931 16 17 18 19 16 O 0.000000 17 O 2.170738 0.000000 18 H 2.657865 3.723302 0.000000 19 H 3.802192 3.020116 3.764100 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722090 0.730642 -0.034853 2 6 0 0.762589 -0.691187 -0.148051 3 6 0 1.974494 -1.363674 -0.108670 4 6 0 3.158501 -0.623264 0.058600 5 6 0 3.119313 0.764560 0.172439 6 6 0 1.894219 1.454297 0.121620 7 6 0 -0.669871 1.250595 -0.134961 8 6 0 -0.593532 -1.287458 -0.349218 9 1 0 2.018608 -2.448926 -0.202165 10 1 0 4.114409 -1.149229 0.096636 11 1 0 4.044595 1.329873 0.300699 12 1 0 1.874918 2.541165 0.207458 13 1 0 -0.865014 1.869516 0.805268 14 1 0 -0.746597 -2.084254 0.437614 15 16 0 -1.883771 -0.119423 -0.230518 16 8 0 -2.968240 0.860929 -0.131712 17 8 0 -2.189205 -0.821092 0.997896 18 1 0 -0.703977 1.937003 -1.014562 19 1 0 -0.543860 -1.810134 -1.333571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6832326 0.6761620 0.5697749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8105404376 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.014029 -0.000230 0.000154 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.413426797955E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0012 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 0.013144007 -0.009355865 -0.000198879 2 6 -0.016690606 -0.006665207 -0.000420791 3 6 0.003131130 -0.000682731 0.000723768 4 6 0.000431645 0.001120348 -0.000209430 5 6 -0.000583063 0.000751346 -0.000125502 6 6 -0.001926517 0.000878845 0.000404454 7 6 -0.013341563 0.024418697 -0.007751688 8 6 0.057255628 0.035379991 -0.071220430 9 1 -0.001297283 -0.000005681 0.000426847 10 1 -0.000859554 -0.001174162 0.000121442 11 1 0.000803631 -0.001187178 0.000107104 12 1 0.001335336 -0.000271118 0.000202225 13 1 0.007899267 -0.006696698 -0.013991742 14 1 0.001250602 -0.000528175 -0.002279652 15 16 -0.084287471 0.034387080 0.096245547 16 8 0.001628540 -0.036444387 -0.064913166 17 8 0.026959357 -0.025158473 0.049430673 18 1 -0.000188544 -0.006635575 0.009698077 19 1 0.005335457 -0.002131057 0.003751142 ------------------------------------------------------------------- Cartesian Forces: Max 0.096245547 RMS 0.025968605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072515439 RMS 0.013926955 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.04D-02 DEPred=-3.35D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.01D+00 DXNew= 1.4270D+00 6.0260D+00 Trust test= 1.21D+00 RLast= 2.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01632 0.01677 0.02026 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02224 0.02240 Eigenvalues --- 0.04379 0.05578 0.06607 0.08052 0.08142 Eigenvalues --- 0.09039 0.10366 0.10727 0.10776 0.12749 Eigenvalues --- 0.15642 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.22000 0.22591 0.24057 0.24630 0.27398 Eigenvalues --- 0.33555 0.33654 0.33761 0.33804 0.34622 Eigenvalues --- 0.35766 0.37100 0.37227 0.37234 0.38069 Eigenvalues --- 0.39236 0.41971 0.44144 0.46446 0.47670 Eigenvalues --- 0.48555 0.50565 1.04406 2.16786 2.66627 Eigenvalues --- 8.98553 RFO step: Lambda=-2.34492422D-02 EMin= 4.44102681D-06 Quartic linear search produced a step of 0.70563. Iteration 1 RMS(Cart)= 0.04719924 RMS(Int)= 0.14425628 Iteration 2 RMS(Cart)= 0.00434324 RMS(Int)= 0.11431297 Iteration 3 RMS(Cart)= 0.00088600 RMS(Int)= 0.08139014 Iteration 4 RMS(Cart)= 0.00087536 RMS(Int)= 0.04855328 Iteration 5 RMS(Cart)= 0.00082235 RMS(Int)= 0.01579594 Iteration 6 RMS(Cart)= 0.00041042 RMS(Int)= 0.00205514 Iteration 7 RMS(Cart)= 0.00010086 RMS(Int)= 0.00205222 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00205222 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00205222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69646 0.00239 0.00964 -0.03778 -0.02950 2.66696 R2 2.61988 0.00131 0.00503 0.00068 0.00567 2.62555 R3 2.81431 -0.00138 -0.01173 -0.02712 -0.03983 2.77448 R4 2.62019 0.00069 0.00245 0.00119 0.00364 2.62383 R5 2.82517 -0.00277 0.01089 -0.02657 -0.01579 2.80938 R6 2.65778 -0.00083 0.00228 -0.00300 -0.00069 2.65709 R7 2.06011 -0.00130 -0.00697 -0.00221 -0.00917 2.05094 R8 2.63246 -0.00157 0.00978 -0.00794 0.00187 2.63433 R9 2.06305 -0.00145 -0.00719 -0.00283 -0.01002 2.05303 R10 2.65853 -0.00086 0.00265 -0.00435 -0.00170 2.65683 R11 2.06333 -0.00143 -0.00673 -0.00301 -0.00974 2.05359 R12 2.06060 -0.00135 -0.00678 -0.00252 -0.00930 2.05130 R13 2.15890 -0.01542 -0.03224 -0.04479 -0.07703 2.08187 R14 3.46374 -0.00150 0.07840 0.00362 0.08271 3.54645 R15 2.10941 -0.00742 -0.00861 -0.02663 -0.03524 2.07417 R16 2.13583 -0.00090 0.01855 -0.01643 0.00212 2.13795 R17 3.29654 0.05495 0.10103 0.06098 0.16321 3.45975 R18 2.10822 -0.00011 0.02396 -0.01538 0.00858 2.11680 R19 2.76890 0.01927 0.05113 0.00848 0.05962 2.82852 R20 2.73497 0.05917 0.05814 0.02407 0.08221 2.81718 A1 2.10027 -0.00268 -0.00158 0.00136 0.00008 2.10035 A2 1.94882 0.01214 0.02759 0.01807 0.04417 1.99299 A3 2.23390 -0.00954 -0.02549 -0.01917 -0.04410 2.18980 A4 2.10115 -0.00016 0.00192 0.00228 0.00432 2.10547 A5 1.96313 0.00981 0.03283 0.01762 0.05001 2.01315 A6 2.21834 -0.00969 -0.03475 -0.02028 -0.05478 2.16356 A7 2.07586 0.00110 -0.00094 0.00147 0.00043 2.07629 A8 2.11269 -0.00058 0.00088 -0.00130 -0.00037 2.11231 A9 2.09463 -0.00052 0.00006 -0.00017 -0.00006 2.09457 A10 2.10658 -0.00032 0.00036 -0.00392 -0.00364 2.10294 A11 2.08018 0.00029 -0.00182 0.00402 0.00223 2.08241 A12 2.09643 0.00004 0.00148 -0.00010 0.00141 2.09784 A13 2.10597 0.00006 0.00047 -0.00348 -0.00313 2.10284 A14 2.09621 -0.00017 0.00104 0.00010 0.00117 2.09739 A15 2.08101 0.00010 -0.00149 0.00339 0.00194 2.08295 A16 2.07648 0.00199 -0.00017 0.00231 0.00197 2.07845 A17 2.11086 -0.00123 -0.00060 -0.00291 -0.00344 2.10742 A18 2.09584 -0.00076 0.00077 0.00059 0.00143 2.09727 A19 1.86865 0.01468 0.02558 0.06269 0.08342 1.95207 A20 1.94072 -0.00887 -0.02891 -0.01097 -0.03804 1.90269 A21 1.87152 0.00086 0.05059 0.04997 0.09865 1.97018 A22 1.91210 -0.00824 -0.02669 -0.07101 -0.09801 1.81408 A23 1.88616 -0.00302 -0.01360 -0.01104 -0.03371 1.85245 A24 1.98046 0.00557 -0.00175 -0.01282 -0.01405 1.96642 A25 1.88635 0.00689 0.02507 0.01669 0.03973 1.92608 A26 1.97654 -0.02407 -0.05059 -0.02928 -0.07644 1.90010 A27 1.83921 0.01066 0.00418 0.04017 0.04472 1.88392 A28 1.90128 0.00306 0.00692 -0.01947 -0.01228 1.88900 A29 1.86502 -0.00583 -0.02535 -0.01652 -0.04229 1.82273 A30 1.98960 0.01020 0.03961 0.01072 0.05034 2.03994 A31 1.58498 0.00889 0.01799 -0.00394 0.00756 1.59254 A32 1.55735 0.04833 -0.01747 0.02055 -0.00811 1.54924 A33 2.04642 0.01770 0.05803 0.09734 0.15471 2.20113 A34 3.14066 -0.07252 -0.00066 -0.02110 -0.01537 3.12528 A35 1.45979 0.01329 -0.06533 0.08698 0.02550 1.48530 A36 1.68197 -0.00002 0.06545 -0.08313 -0.01262 1.66935 D1 -0.00493 0.00145 -0.00477 0.00310 -0.00152 -0.00645 D2 -3.11291 0.00287 -0.00414 0.01464 0.01125 -3.10166 D3 3.11702 -0.00250 0.01103 0.01577 0.02855 -3.13761 D4 0.00905 -0.00107 0.01165 0.02732 0.04132 0.05037 D5 -0.00470 -0.00181 0.00703 -0.00123 0.00558 0.00088 D6 3.13983 -0.00152 0.00964 0.00403 0.01339 -3.12997 D7 -3.12313 0.00256 -0.01318 -0.01669 -0.02927 3.13078 D8 0.02140 0.00285 -0.01056 -0.01144 -0.02146 -0.00006 D9 2.17077 0.00474 -0.03740 -0.03894 -0.07971 2.09106 D10 0.08262 0.01075 -0.00448 0.01482 0.01225 0.09488 D11 -2.09169 0.00890 -0.01920 0.00370 -0.01270 -2.10439 D12 -0.99233 0.00055 -0.01918 -0.02471 -0.04715 -1.03948 D13 -3.08047 0.00656 0.01375 0.02904 0.04481 -3.03566 D14 1.02840 0.00471 -0.00098 0.01793 0.01986 1.04826 D15 0.01166 -0.00018 -0.00031 -0.00208 -0.00239 0.00927 D16 -3.13295 -0.00018 -0.00203 -0.00200 -0.00407 -3.13702 D17 3.11430 -0.00138 0.00054 -0.01458 -0.01398 3.10032 D18 -0.03031 -0.00138 -0.00118 -0.01450 -0.01567 -0.04597 D19 -2.21104 -0.00050 -0.00793 -0.02647 -0.03372 -2.24477 D20 -0.10301 -0.00716 -0.01313 -0.05803 -0.07093 -0.17394 D21 2.08308 -0.00202 0.00789 -0.03429 -0.02653 2.05654 D22 0.96691 0.00078 -0.00830 -0.01458 -0.02196 0.94495 D23 3.07494 -0.00588 -0.01349 -0.04615 -0.05917 3.01577 D24 -1.02216 -0.00075 0.00753 -0.02241 -0.01477 -1.03693 D25 -0.00894 -0.00068 0.00298 -0.00068 0.00222 -0.00672 D26 3.13476 -0.00016 -0.00167 -0.00022 -0.00191 3.13285 D27 3.13563 -0.00067 0.00469 -0.00076 0.00388 3.13952 D28 -0.00385 -0.00015 0.00004 -0.00030 -0.00025 -0.00409 D29 -0.00065 0.00029 -0.00066 0.00259 0.00193 0.00128 D30 -3.14019 0.00065 -0.00551 -0.00082 -0.00623 3.13676 D31 3.13881 -0.00023 0.00402 0.00214 0.00610 -3.13827 D32 -0.00073 0.00012 -0.00083 -0.00127 -0.00206 -0.00279 D33 0.00746 0.00097 -0.00437 -0.00159 -0.00581 0.00165 D34 -3.13704 0.00068 -0.00696 -0.00680 -0.01358 3.13256 D35 -3.13617 0.00062 0.00045 0.00179 0.00229 -3.13388 D36 0.00252 0.00033 -0.00214 -0.00343 -0.00548 -0.00297 D37 -0.11943 -0.01258 -0.00285 -0.03956 -0.04321 -0.16264 D38 3.02274 0.03196 -0.00244 -0.02654 -0.02747 2.99527 D39 1.33378 0.00615 -0.06843 0.05179 -0.01562 1.31817 D40 -2.18152 -0.02010 0.00155 -0.06550 -0.06522 -2.24674 D41 0.96064 0.02445 0.00196 -0.05248 -0.04948 0.91116 D42 -0.72831 -0.00136 -0.06403 0.02585 -0.03763 -0.76594 D43 1.99209 -0.01405 0.04081 0.00828 0.04670 2.03879 D44 -1.14893 0.03049 0.04121 0.02130 0.06244 -1.08649 D45 -2.83788 0.00468 -0.02478 0.09964 0.07429 -2.76359 D46 0.12570 0.01121 0.00777 0.05411 0.06060 0.18629 D47 2.60603 0.00270 -0.80445 -0.03228 -0.83778 1.76826 D48 -1.92219 -0.00500 -0.05106 -0.04076 -0.09319 -2.01538 D49 2.22526 0.00648 0.01163 0.04268 0.05498 2.28024 D50 -1.57759 -0.00204 -0.80059 -0.04371 -0.84339 -2.42098 D51 0.17738 -0.00974 -0.04720 -0.05219 -0.09881 0.07857 D52 -1.97699 0.00778 0.00912 0.01493 0.02420 -1.95279 D53 0.50335 -0.00074 -0.80310 -0.07145 -0.87417 -0.37082 D54 2.25832 -0.00844 -0.04971 -0.07993 -0.12959 2.12873 Item Value Threshold Converged? Maximum Force 0.072515 0.000450 NO RMS Force 0.013927 0.000300 NO Maximum Displacement 0.218095 0.001800 NO RMS Displacement 0.051165 0.001200 NO Predicted change in Energy=-8.701082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.224460 -0.360131 -0.033431 2 6 0 -2.813966 -0.392725 0.001085 3 6 0 -2.079048 0.785268 0.009902 4 6 0 -2.762221 2.014127 -0.004710 5 6 0 -4.155479 2.048489 -0.035765 6 6 0 -4.898183 0.854841 -0.051382 7 6 0 -4.857028 -1.685064 -0.033298 8 6 0 -2.207666 -1.749626 -0.036098 9 1 0 -0.994107 0.767598 0.032139 10 1 0 -2.192994 2.939357 0.010368 11 1 0 -4.678306 3.001146 -0.042401 12 1 0 -5.983075 0.887626 -0.067090 13 1 0 -5.513675 -1.825732 0.840042 14 1 0 -1.463977 -1.871638 0.807704 15 16 0 -3.531166 -2.995656 0.182211 16 8 0 -4.612986 -4.018490 0.336633 17 8 0 -2.827646 -3.333310 1.452446 18 1 0 -5.483834 -1.858843 -0.917407 19 1 0 -1.588961 -1.825713 -0.966783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411293 0.000000 3 C 2.432408 1.388470 0.000000 4 C 2.788561 2.407415 1.406070 0.000000 5 C 2.409609 2.785775 2.430921 1.394028 0.000000 6 C 1.389382 2.429637 2.820660 2.430732 1.405934 7 C 1.468192 2.417731 3.717739 4.251241 3.798894 8 C 2.449115 1.486662 2.538571 3.804517 4.268449 9 H 3.422171 2.158518 1.085312 2.163658 3.411680 10 H 3.874971 3.389464 2.157101 1.086415 2.155718 11 H 3.391790 3.872469 3.415991 2.155692 1.086714 12 H 2.156562 3.418654 3.906128 3.412740 2.165339 13 H 2.138461 3.169509 4.393531 4.798815 4.197776 14 H 3.257672 2.158770 2.841469 4.176676 4.829391 15 S 2.733706 2.705999 4.053852 5.071897 5.087305 16 O 3.697497 4.061433 5.440927 6.319360 6.095590 17 O 3.605373 3.279280 4.427642 5.542803 5.739483 18 H 2.147923 3.181403 4.409512 4.820798 4.220078 19 H 3.156728 2.119165 2.830427 4.128739 4.739541 6 7 8 9 10 6 C 0.000000 7 C 2.540303 0.000000 8 C 3.744645 2.650151 0.000000 9 H 3.905944 4.576242 2.795317 0.000000 10 H 3.415710 5.337065 4.689237 2.480795 0.000000 11 H 2.157557 4.689626 5.354805 4.309015 2.486640 12 H 1.085501 2.808533 4.605407 4.991398 4.310489 13 H 2.891182 1.101678 3.420982 5.273003 5.866972 14 H 4.468276 3.500699 1.131354 2.790670 4.930810 15 S 4.092630 1.876700 1.830820 4.541064 6.086429 16 O 4.897065 2.375138 3.327497 6.007964 7.373903 17 O 4.908078 3.007082 2.260131 4.711324 6.467513 18 H 2.908103 1.097604 3.394395 5.287483 5.891784 19 H 4.355948 3.401682 1.120160 2.841998 4.901589 11 12 13 14 15 11 H 0.000000 12 H 2.483948 0.000000 13 H 4.977479 2.899231 0.000000 14 H 5.899035 5.366661 4.050088 0.000000 15 S 6.109665 4.599336 2.394119 2.434734 0.000000 16 O 7.030165 5.109805 2.423396 3.840201 1.496787 17 O 6.766450 5.484709 3.140475 2.100422 1.490788 18 H 5.003399 2.918111 1.758014 4.374406 2.512850 19 H 5.804920 5.242127 4.320648 1.779476 2.541872 16 17 18 19 16 O 0.000000 17 O 2.214035 0.000000 18 H 2.644819 3.852998 0.000000 19 H 3.956247 3.108031 3.895327 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729537 0.727870 -0.063985 2 6 0 0.766613 -0.679400 -0.163808 3 6 0 1.973267 -1.362359 -0.090296 4 6 0 3.159391 -0.630820 0.096769 5 6 0 3.124590 0.759047 0.198624 6 6 0 1.902726 1.449764 0.117340 7 6 0 -0.618654 1.302108 -0.154647 8 6 0 -0.545012 -1.334738 -0.409436 9 1 0 2.009600 -2.444092 -0.170512 10 1 0 4.105836 -1.160076 0.163313 11 1 0 4.043962 1.318949 0.347657 12 1 0 1.880696 2.531437 0.205713 13 1 0 -0.886848 1.864048 0.754193 14 1 0 -0.718847 -2.161601 0.342923 15 16 0 -1.874315 -0.091479 -0.211535 16 8 0 -2.962585 0.926916 -0.074027 17 8 0 -2.310451 -0.928912 0.942129 18 1 0 -0.728049 2.004453 -0.990995 19 1 0 -0.487772 -1.862313 -1.395918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5910673 0.6715519 0.5605939 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8398635050 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008768 0.002972 0.001654 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.225648878664E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0007 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 0.001281096 0.000432361 0.000119817 2 6 0.000409501 -0.007298353 -0.003040135 3 6 -0.000369938 0.005899597 0.000672519 4 6 0.001136656 -0.002184467 0.000115363 5 6 -0.001309841 -0.002151710 0.000142403 6 6 0.001054328 0.005371834 0.000605585 7 6 0.015166851 -0.009144276 -0.002309468 8 6 0.021101472 0.004961764 -0.046007236 9 1 0.001224789 -0.000110499 0.000275104 10 1 0.000502071 0.001212452 -0.000011677 11 1 -0.000411636 0.001165127 -0.000170822 12 1 -0.001289309 -0.000100248 -0.000255918 13 1 -0.006357612 0.000160536 0.001873761 14 1 -0.005376480 -0.002211536 -0.003745113 15 16 -0.047858451 0.019757620 0.104336599 16 8 0.018681462 -0.006702986 -0.056417267 17 8 0.006883296 -0.002427908 -0.003367697 18 1 -0.000628711 -0.002639765 0.000443740 19 1 -0.003839543 -0.003989543 0.006740441 ------------------------------------------------------------------- Cartesian Forces: Max 0.104336599 RMS 0.018936014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046132691 RMS 0.008625016 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.88D-02 DEPred=-8.70D-04 R= 2.16D+01 TightC=F SS= 1.41D+00 RLast= 1.55D+00 DXNew= 2.4000D+00 4.6491D+00 Trust test= 2.16D+01 RLast= 1.55D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.01622 0.01682 0.01972 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02223 0.02241 Eigenvalues --- 0.04350 0.05550 0.06578 0.07531 0.07867 Eigenvalues --- 0.08157 0.10171 0.10502 0.10616 0.12248 Eigenvalues --- 0.15970 0.15998 0.16000 0.16000 0.16094 Eigenvalues --- 0.22000 0.22600 0.24037 0.24648 0.27361 Eigenvalues --- 0.33654 0.33663 0.33804 0.33815 0.35257 Eigenvalues --- 0.36611 0.37196 0.37228 0.37310 0.37952 Eigenvalues --- 0.38846 0.41944 0.44049 0.46434 0.47673 Eigenvalues --- 0.47777 0.51563 1.00866 2.18295 2.65147 Eigenvalues --- 35.55614 RFO step: Lambda=-3.98616409D-03 EMin= 5.57222687D-05 Quartic linear search produced a step of 0.12613. Iteration 1 RMS(Cart)= 0.02900071 RMS(Int)= 0.00171559 Iteration 2 RMS(Cart)= 0.00105717 RMS(Int)= 0.00037036 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00036986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00065 -0.00372 -0.00219 -0.00589 2.66106 R2 2.62555 0.00419 0.00072 0.01018 0.01089 2.63645 R3 2.77448 0.00460 -0.00502 0.00911 0.00417 2.77865 R4 2.62383 0.00486 0.00046 0.01170 0.01213 2.63596 R5 2.80938 -0.00221 -0.00199 -0.00716 -0.00919 2.80019 R6 2.65709 -0.00115 -0.00009 -0.00295 -0.00304 2.65405 R7 2.05094 0.00123 -0.00116 0.00348 0.00232 2.05327 R8 2.63433 0.00104 0.00024 0.00255 0.00281 2.63714 R9 2.05303 0.00130 -0.00126 0.00365 0.00239 2.05542 R10 2.65683 -0.00119 -0.00021 -0.00330 -0.00350 2.65333 R11 2.05359 0.00122 -0.00123 0.00344 0.00221 2.05580 R12 2.05130 0.00129 -0.00117 0.00367 0.00250 2.05380 R13 2.08187 0.00525 -0.00972 0.00872 -0.00099 2.08088 R14 3.54645 -0.01046 0.01043 -0.01105 -0.00061 3.54584 R15 2.07417 0.00042 -0.00444 -0.00196 -0.00641 2.06776 R16 2.13795 -0.00609 0.00027 -0.01865 -0.01838 2.11957 R17 3.45975 0.01096 0.02059 0.01912 0.03964 3.49939 R18 2.11680 -0.00745 0.00108 -0.02200 -0.02091 2.09588 R19 2.82852 -0.01474 0.00752 -0.00541 0.00211 2.83063 R20 2.81718 0.00093 0.01037 0.00399 0.01436 2.83154 A1 2.10035 -0.00072 0.00001 -0.00098 -0.00104 2.09931 A2 1.99299 -0.00090 0.00557 -0.00246 0.00284 1.99583 A3 2.18980 0.00167 -0.00556 0.00324 -0.00232 2.18747 A4 2.10547 -0.00088 0.00055 -0.00260 -0.00199 2.10349 A5 2.01315 -0.00122 0.00631 -0.00303 0.00305 2.01620 A6 2.16356 0.00206 -0.00691 0.00569 -0.00106 2.16249 A7 2.07629 0.00036 0.00005 0.00164 0.00164 2.07793 A8 2.11231 -0.00028 -0.00005 -0.00150 -0.00152 2.11079 A9 2.09457 -0.00008 -0.00001 -0.00013 -0.00011 2.09446 A10 2.10294 0.00035 -0.00046 0.00031 -0.00017 2.10277 A11 2.08241 0.00004 0.00028 0.00130 0.00158 2.08399 A12 2.09784 -0.00039 0.00018 -0.00160 -0.00142 2.09642 A13 2.10284 0.00041 -0.00039 0.00028 -0.00010 2.10273 A14 2.09739 -0.00040 0.00015 -0.00141 -0.00127 2.09612 A15 2.08295 -0.00001 0.00025 0.00111 0.00135 2.08430 A16 2.07845 0.00048 0.00025 0.00142 0.00166 2.08011 A17 2.10742 -0.00039 -0.00043 -0.00202 -0.00245 2.10496 A18 2.09727 -0.00009 0.00018 0.00059 0.00077 2.09804 A19 1.95207 0.00698 0.01052 0.00603 0.01595 1.96802 A20 1.90269 0.00238 -0.00480 0.00747 0.00260 1.90528 A21 1.97018 -0.00683 0.01244 0.02011 0.03264 2.00282 A22 1.81408 -0.00405 -0.01236 0.00528 -0.00710 1.80699 A23 1.85245 -0.00098 -0.00425 -0.02032 -0.02605 1.82640 A24 1.96642 0.00293 -0.00177 -0.02052 -0.02242 1.94400 A25 1.92608 0.00017 0.00501 0.02302 0.02777 1.95386 A26 1.90010 -0.00098 -0.00964 0.00332 -0.00637 1.89373 A27 1.88392 0.00479 0.00564 0.02602 0.03164 1.91556 A28 1.88900 -0.00468 -0.00155 -0.03081 -0.03217 1.85683 A29 1.82273 0.00056 -0.00533 0.00463 -0.00188 1.82085 A30 2.03994 0.00019 0.00635 -0.02363 -0.01734 2.02260 A31 1.59254 -0.00167 0.00095 -0.00775 -0.00717 1.58537 A32 1.54924 0.00210 -0.00102 0.00914 0.00652 1.55576 A33 2.20113 0.00998 0.01951 0.06622 0.08529 2.28642 A34 3.12528 -0.04613 -0.00194 -0.00458 -0.00667 3.11862 A35 1.48530 0.01288 0.00322 -0.01950 -0.01457 1.47073 A36 1.66935 0.02400 -0.00159 0.02170 0.01910 1.68846 D1 -0.00645 0.00188 -0.00019 0.01223 0.01206 0.00561 D2 -3.10166 0.00291 0.00142 0.01055 0.01204 -3.08961 D3 -3.13761 -0.00269 0.00360 0.03232 0.03623 -3.10138 D4 0.05037 -0.00167 0.00521 0.03064 0.03621 0.08658 D5 0.00088 -0.00222 0.00070 -0.00356 -0.00288 -0.00200 D6 -3.12997 -0.00209 0.00169 -0.00239 -0.00071 -3.13068 D7 3.13078 0.00289 -0.00369 -0.02610 -0.02984 3.10095 D8 -0.00006 0.00302 -0.00271 -0.02493 -0.02767 -0.02773 D9 2.09106 0.00947 -0.01005 -0.00457 -0.01519 2.07587 D10 0.09488 0.00906 0.00155 -0.01881 -0.01714 0.07773 D11 -2.10439 0.00840 -0.00160 -0.01243 -0.01391 -2.11829 D12 -1.03948 0.00464 -0.00595 0.01674 0.01038 -1.02910 D13 -3.03566 0.00423 0.00565 0.00251 0.00843 -3.02723 D14 1.04826 0.00356 0.00251 0.00889 0.01166 1.05993 D15 0.00927 -0.00035 -0.00030 -0.01117 -0.01151 -0.00224 D16 -3.13702 -0.00017 -0.00051 -0.00873 -0.00926 3.13691 D17 3.10032 -0.00156 -0.00176 -0.00961 -0.01138 3.08893 D18 -0.04597 -0.00139 -0.00198 -0.00716 -0.00913 -0.05511 D19 -2.24477 0.00037 -0.00425 -0.00443 -0.00819 -2.25295 D20 -0.17394 -0.00584 -0.00895 -0.02637 -0.03514 -0.20908 D21 2.05654 -0.00299 -0.00335 -0.03597 -0.03958 2.01696 D22 0.94495 0.00152 -0.00277 -0.00592 -0.00818 0.93677 D23 3.01577 -0.00469 -0.00746 -0.02785 -0.03513 2.98064 D24 -1.03693 -0.00184 -0.00186 -0.03745 -0.03958 -1.07651 D25 -0.00672 -0.00080 0.00028 0.00174 0.00203 -0.00469 D26 3.13285 0.00001 -0.00024 0.00492 0.00469 3.13753 D27 3.13952 -0.00097 0.00049 -0.00068 -0.00020 3.13932 D28 -0.00409 -0.00016 -0.00003 0.00250 0.00246 -0.00164 D29 0.00128 0.00043 0.00024 0.00681 0.00706 0.00834 D30 3.13676 0.00101 -0.00079 0.00434 0.00355 3.14031 D31 -3.13827 -0.00039 0.00077 0.00360 0.00438 -3.13389 D32 -0.00279 0.00019 -0.00026 0.00114 0.00087 -0.00192 D33 0.00165 0.00109 -0.00073 -0.00583 -0.00657 -0.00492 D34 3.13256 0.00096 -0.00171 -0.00701 -0.00875 3.12381 D35 -3.13388 0.00052 0.00029 -0.00337 -0.00308 -3.13696 D36 -0.00297 0.00039 -0.00069 -0.00455 -0.00526 -0.00823 D37 -0.16264 -0.01017 -0.00545 0.00377 -0.00159 -0.16423 D38 2.99527 0.03597 -0.00347 0.00833 0.00507 3.00033 D39 1.31817 0.00413 -0.00197 -0.02897 -0.03161 1.28656 D40 -2.24674 -0.01725 -0.00823 -0.00964 -0.01755 -2.26429 D41 0.91116 0.02890 -0.00624 -0.00508 -0.01089 0.90027 D42 -0.76594 -0.00294 -0.00475 -0.04237 -0.04757 -0.81351 D43 2.03879 -0.01512 0.00589 0.02079 0.02652 2.06531 D44 -1.08649 0.03102 0.00788 0.02534 0.03318 -1.05331 D45 -2.76359 -0.00082 0.00937 -0.01195 -0.00350 -2.76709 D46 0.18629 0.00925 0.00764 0.01220 0.01948 0.20577 D47 1.76826 0.00318 -0.10567 0.09386 -0.01206 1.75619 D48 -2.01538 -0.00046 -0.01175 -0.05570 -0.06780 -2.08318 D49 2.28024 0.00615 0.00693 0.02382 0.03064 2.31088 D50 -2.42098 0.00008 -0.10638 0.10548 -0.00091 -2.42189 D51 0.07857 -0.00357 -0.01246 -0.04408 -0.05664 0.02192 D52 -1.95279 0.00352 0.00305 -0.00809 -0.00486 -1.95765 D53 -0.37082 -0.00256 -0.11026 0.07357 -0.03641 -0.40723 D54 2.12873 -0.00620 -0.01635 -0.07599 -0.09214 2.03658 Item Value Threshold Converged? Maximum Force 0.046133 0.000450 NO RMS Force 0.008625 0.000300 NO Maximum Displacement 0.154652 0.001800 NO RMS Displacement 0.028915 0.001200 NO Predicted change in Energy=-2.395179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.223242 -0.354170 -0.051177 2 6 0 -2.816378 -0.387970 -0.000730 3 6 0 -2.080022 0.796288 0.031429 4 6 0 -2.761598 2.024095 0.010039 5 6 0 -4.155454 2.059028 -0.048277 6 6 0 -4.897152 0.867160 -0.076334 7 6 0 -4.862809 -1.677961 -0.026636 8 6 0 -2.208168 -1.738388 -0.047343 9 1 0 -0.994496 0.778128 0.074761 10 1 0 -2.193175 2.950982 0.038759 11 1 0 -4.677113 3.013562 -0.063355 12 1 0 -5.983114 0.899429 -0.105065 13 1 0 -5.521250 -1.816856 0.844971 14 1 0 -1.468380 -1.893804 0.781274 15 16 0 -3.545623 -2.994264 0.203940 16 8 0 -4.628088 -4.015696 0.373245 17 8 0 -2.745807 -3.384095 1.409545 18 1 0 -5.497841 -1.896066 -0.890619 19 1 0 -1.609068 -1.847881 -0.974261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408174 0.000000 3 C 2.433880 1.394891 0.000000 4 C 2.792186 2.412711 1.404462 0.000000 5 C 2.414153 2.789836 2.430697 1.395513 0.000000 6 C 1.395147 2.431190 2.820081 2.430339 1.404084 7 C 1.470397 2.419220 3.724135 4.256953 3.803407 8 C 2.444708 1.481797 2.539136 3.803401 4.267587 9 H 3.423852 2.164426 1.086542 2.163163 3.412844 10 H 3.879858 3.396843 2.157676 1.087680 2.157243 11 H 3.398201 3.877715 3.416163 2.157227 1.087883 12 H 2.161380 3.420014 3.906840 3.414131 2.165234 13 H 2.151129 3.173840 4.396865 4.802676 4.205445 14 H 3.263849 2.167064 2.858840 4.197279 4.851124 15 S 2.737580 2.714122 4.067682 5.082935 5.096202 16 O 3.708208 4.072168 5.455701 6.332045 6.107647 17 O 3.673821 3.312193 4.451749 5.586357 5.808609 18 H 2.169494 3.202576 4.447519 4.864758 4.260788 19 H 3.149152 2.129953 2.867898 4.158049 4.754521 6 7 8 9 10 6 C 0.000000 7 C 2.545838 0.000000 8 C 3.744376 2.655409 0.000000 9 H 3.906594 4.583285 2.796563 0.000000 10 H 3.415706 5.344000 4.690185 2.481819 0.000000 11 H 2.157690 4.695340 5.355089 4.310210 2.486823 12 H 1.086822 2.811437 4.605609 4.993332 4.311982 13 H 2.905554 1.101152 3.432039 5.274341 5.870123 14 H 4.484962 3.495919 1.121627 2.804095 4.954655 15 S 4.100705 1.876378 1.851797 4.555862 6.099373 16 O 4.910887 2.383277 3.349483 6.022693 7.387509 17 O 4.990920 3.074931 2.262725 4.708804 6.505202 18 H 2.942670 1.094213 3.399694 5.325729 5.939565 19 H 4.357661 3.393183 1.109093 2.893798 4.939279 11 12 13 14 15 11 H 0.000000 12 H 2.485345 0.000000 13 H 4.987040 2.914463 0.000000 14 H 5.923817 5.382432 4.054101 0.000000 15 S 6.119288 4.604095 2.387532 2.420592 0.000000 16 O 7.042975 5.120873 2.419745 3.827880 1.497904 17 O 6.843200 5.578779 3.236983 2.060949 1.498385 18 H 5.046029 2.944041 1.737554 4.362543 2.493040 19 H 5.820333 5.237890 4.314596 1.761762 2.540196 16 17 18 19 16 O 0.000000 17 O 2.239602 0.000000 18 H 2.616612 3.883126 0.000000 19 H 3.953439 3.055267 3.889970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740193 0.728559 -0.076912 2 6 0 0.768361 -0.676324 -0.168908 3 6 0 1.975675 -1.368426 -0.073463 4 6 0 3.164314 -0.643967 0.113117 5 6 0 3.138763 0.748837 0.196188 6 6 0 1.923185 1.445548 0.104449 7 6 0 -0.607273 1.313531 -0.141810 8 6 0 -0.537994 -1.325329 -0.429583 9 1 0 2.004784 -2.452588 -0.139180 10 1 0 4.108476 -1.178165 0.192104 11 1 0 4.063068 1.303723 0.341968 12 1 0 1.906449 2.529157 0.186262 13 1 0 -0.872945 1.873327 0.768455 14 1 0 -0.748436 -2.151592 0.299149 15 16 0 -1.876471 -0.067483 -0.194095 16 8 0 -2.960956 0.953873 -0.037755 17 8 0 -2.358400 -1.000735 0.874522 18 1 0 -0.758717 2.025687 -0.958633 19 1 0 -0.515631 -1.829503 -1.417204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5796008 0.6676667 0.5547633 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2086942168 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006376 0.000651 0.001713 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) = 0.191804578707E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003365656 0.001825589 0.001093878 2 6 0.004189676 -0.002257535 -0.003670117 3 6 -0.002227324 0.003040453 0.000128612 4 6 0.001710955 -0.002619235 -0.000030740 5 6 -0.001843992 -0.002333609 0.000184740 6 6 0.002017254 0.001944846 0.000654498 7 6 0.016519500 -0.011950596 0.000947946 8 6 0.009733891 -0.000774787 -0.040908826 9 1 0.000430408 -0.000483710 0.000174623 10 1 0.000201045 0.000648812 0.000075575 11 1 -0.000138811 0.000617946 -0.000187172 12 1 -0.000438941 -0.000273641 -0.000334510 13 1 -0.006280969 0.002391270 0.002862829 14 1 -0.001432227 0.000172671 -0.000657072 15 16 -0.032647382 0.015060338 0.099782208 16 8 0.020080710 -0.000703289 -0.050917979 17 8 -0.003689320 -0.001788871 -0.009938313 18 1 -0.000850357 -0.000241112 -0.002105813 19 1 -0.001968459 -0.002275538 0.002845635 ------------------------------------------------------------------- Cartesian Forces: Max 0.099782208 RMS 0.017126833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042075887 RMS 0.007901170 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.38D-03 DEPred=-2.40D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 4.0363D+00 6.9389D-01 Trust test= 1.41D+00 RLast= 2.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.01588 0.01680 0.02002 0.02085 Eigenvalues --- 0.02127 0.02134 0.02188 0.02207 0.02240 Eigenvalues --- 0.03737 0.04381 0.05677 0.06805 0.07823 Eigenvalues --- 0.08051 0.10132 0.10629 0.11090 0.12095 Eigenvalues --- 0.15496 0.15998 0.16000 0.16004 0.16043 Eigenvalues --- 0.22000 0.22592 0.23992 0.24639 0.27956 Eigenvalues --- 0.33623 0.33654 0.33797 0.33805 0.35180 Eigenvalues --- 0.36120 0.37199 0.37208 0.37232 0.38079 Eigenvalues --- 0.39498 0.41936 0.43884 0.46517 0.47666 Eigenvalues --- 0.49785 0.51361 0.93348 2.21649 2.62024 Eigenvalues --- 33.97205 RFO step: Lambda=-2.92667097D-03 EMin= 1.11295063D-04 Quartic linear search produced a step of 1.11932. Iteration 1 RMS(Cart)= 0.04644230 RMS(Int)= 0.00554911 Iteration 2 RMS(Cart)= 0.00339210 RMS(Int)= 0.00120993 Iteration 3 RMS(Cart)= 0.00002302 RMS(Int)= 0.00120507 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00120507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66106 0.00058 -0.00660 0.00185 -0.00352 2.65754 R2 2.63645 -0.00042 0.01219 -0.00609 0.00612 2.64257 R3 2.77865 0.00055 0.00466 -0.00907 -0.00359 2.77506 R4 2.63596 0.00005 0.01358 -0.00506 0.00846 2.64443 R5 2.80019 -0.00171 -0.01029 -0.00440 -0.01448 2.78571 R6 2.65405 -0.00208 -0.00340 -0.00806 -0.01148 2.64257 R7 2.05327 0.00045 0.00260 0.00001 0.00261 2.05587 R8 2.63714 0.00108 0.00314 0.00449 0.00766 2.64480 R9 2.05542 0.00066 0.00268 0.00117 0.00385 2.05927 R10 2.65333 -0.00198 -0.00391 -0.00772 -0.01158 2.64175 R11 2.05580 0.00061 0.00247 0.00106 0.00353 2.05933 R12 2.05380 0.00044 0.00279 -0.00012 0.00267 2.05647 R13 2.08088 0.00572 -0.00111 0.01335 0.01224 2.09312 R14 3.54584 -0.01037 -0.00068 -0.02862 -0.02998 3.51586 R15 2.06776 0.00220 -0.00717 0.00696 -0.00021 2.06755 R16 2.11957 -0.00145 -0.02058 0.00032 -0.02026 2.09931 R17 3.49939 0.00763 0.04437 0.00724 0.05053 3.54992 R18 2.09588 -0.00322 -0.02341 -0.00604 -0.02945 2.06643 R19 2.83063 -0.01979 0.00236 -0.01713 -0.01477 2.81586 R20 2.83154 -0.00950 0.01607 -0.00937 0.00670 2.83824 A1 2.09931 0.00013 -0.00117 0.00341 0.00181 2.10112 A2 1.99583 -0.00102 0.00318 -0.00231 0.00107 1.99690 A3 2.18747 0.00105 -0.00260 -0.00102 -0.00403 2.18345 A4 2.10349 -0.00041 -0.00222 -0.00197 -0.00427 2.09922 A5 2.01620 -0.00189 0.00342 -0.00611 -0.00269 2.01351 A6 2.16249 0.00227 -0.00119 0.00861 0.00742 2.16992 A7 2.07793 0.00004 0.00183 -0.00036 0.00140 2.07933 A8 2.11079 -0.00051 -0.00170 -0.00581 -0.00749 2.10331 A9 2.09446 0.00047 -0.00012 0.00617 0.00608 2.10054 A10 2.10277 0.00018 -0.00019 0.00103 0.00087 2.10364 A11 2.08399 0.00008 0.00177 0.00080 0.00256 2.08656 A12 2.09642 -0.00026 -0.00159 -0.00184 -0.00343 2.09298 A13 2.10273 0.00014 -0.00012 0.00029 0.00026 2.10299 A14 2.09612 -0.00023 -0.00142 -0.00138 -0.00285 2.09327 A15 2.08430 0.00010 0.00151 0.00113 0.00259 2.08689 A16 2.08011 -0.00009 0.00186 -0.00245 -0.00051 2.07960 A17 2.10496 -0.00026 -0.00275 -0.00251 -0.00530 2.09966 A18 2.09804 0.00035 0.00086 0.00505 0.00586 2.10390 A19 1.96802 0.00525 0.01785 -0.01481 0.00259 1.97061 A20 1.90528 0.00339 0.00291 0.01144 0.01259 1.91787 A21 2.00282 -0.00882 0.03653 -0.00818 0.02952 2.03234 A22 1.80699 -0.00293 -0.00794 0.03299 0.02549 1.83248 A23 1.82640 -0.00010 -0.02916 -0.01637 -0.04615 1.78025 A24 1.94400 0.00380 -0.02510 -0.00220 -0.02741 1.91659 A25 1.95386 -0.00190 0.03108 0.00018 0.03135 1.98521 A26 1.89373 -0.00043 -0.00713 0.00215 -0.00675 1.88698 A27 1.91556 0.00350 0.03541 0.00960 0.04532 1.96089 A28 1.85683 -0.00209 -0.03601 0.01484 -0.02041 1.83642 A29 1.82085 0.00027 -0.00210 -0.00368 -0.00911 1.81174 A30 2.02260 0.00034 -0.01941 -0.02310 -0.04238 1.98022 A31 1.58537 -0.00222 -0.00803 -0.00406 -0.00999 1.57537 A32 1.55576 0.00126 0.00730 0.00629 0.01196 1.56772 A33 2.28642 0.00803 0.09547 0.06157 0.15590 2.44232 A34 3.11862 -0.04208 -0.00746 -0.00277 -0.01103 3.10759 A35 1.47073 0.01373 -0.01630 0.00450 -0.00621 1.46452 A36 1.68846 0.01843 0.02138 -0.00477 0.00913 1.69759 D1 0.00561 0.00166 0.01350 0.01152 0.02497 0.03058 D2 -3.08961 0.00251 0.01348 -0.00085 0.01247 -3.07715 D3 -3.10138 -0.00311 0.04055 0.00922 0.05018 -3.05120 D4 0.08658 -0.00226 0.04053 -0.00316 0.03767 0.12425 D5 -0.00200 -0.00210 -0.00323 -0.00639 -0.00957 -0.01157 D6 -3.13068 -0.00212 -0.00080 -0.01432 -0.01503 3.13748 D7 3.10095 0.00319 -0.03340 -0.00383 -0.03750 3.06345 D8 -0.02773 0.00316 -0.03097 -0.01176 -0.04296 -0.07069 D9 2.07587 0.01020 -0.01700 0.03964 0.02197 2.09784 D10 0.07773 0.00869 -0.01919 0.00057 -0.01916 0.05857 D11 -2.11829 0.00754 -0.01557 0.00037 -0.01569 -2.13399 D12 -1.02910 0.00518 0.01162 0.03710 0.04840 -0.98069 D13 -3.02723 0.00366 0.00943 -0.00197 0.00728 -3.01996 D14 1.05993 0.00251 0.01306 -0.00217 0.01075 1.07067 D15 -0.00224 -0.00021 -0.01289 -0.00891 -0.02186 -0.02409 D16 3.13691 -0.00012 -0.01036 -0.01222 -0.02263 3.11428 D17 3.08893 -0.00125 -0.01274 0.00411 -0.00849 3.08045 D18 -0.05511 -0.00116 -0.01022 0.00080 -0.00926 -0.06437 D19 -2.25295 -0.00070 -0.00916 -0.01413 -0.02197 -2.27492 D20 -0.20908 -0.00464 -0.03933 0.00550 -0.03313 -0.24221 D21 2.01696 -0.00207 -0.04431 -0.01564 -0.06055 1.95641 D22 0.93677 0.00026 -0.00916 -0.02664 -0.03468 0.90209 D23 2.98064 -0.00368 -0.03932 -0.00701 -0.04585 2.93479 D24 -1.07651 -0.00111 -0.04430 -0.02815 -0.07327 -1.14977 D25 -0.00469 -0.00078 0.00227 0.00142 0.00380 -0.00090 D26 3.13753 -0.00007 0.00524 -0.00021 0.00509 -3.14057 D27 3.13932 -0.00086 -0.00022 0.00472 0.00459 -3.13927 D28 -0.00164 -0.00015 0.00275 0.00310 0.00588 0.00424 D29 0.00834 0.00033 0.00790 0.00361 0.01152 0.01986 D30 3.14031 0.00099 0.00397 0.00799 0.01190 -3.13097 D31 -3.13389 -0.00038 0.00490 0.00525 0.01023 -3.12366 D32 -0.00192 0.00028 0.00098 0.00963 0.01061 0.00869 D33 -0.00492 0.00112 -0.00736 -0.00108 -0.00855 -0.01347 D34 3.12381 0.00114 -0.00980 0.00675 -0.00316 3.12065 D35 -3.13696 0.00046 -0.00345 -0.00542 -0.00890 3.13733 D36 -0.00823 0.00048 -0.00589 0.00242 -0.00350 -0.01173 D37 -0.16423 -0.00931 -0.00178 0.00213 0.00093 -0.16330 D38 3.00033 0.03276 0.00567 0.00494 0.01193 3.01226 D39 1.28656 0.00627 -0.03538 -0.00099 -0.03911 1.24745 D40 -2.26429 -0.01546 -0.01964 -0.00409 -0.02298 -2.28728 D41 0.90027 0.02661 -0.01219 -0.00128 -0.01199 0.88828 D42 -0.81351 0.00012 -0.05324 -0.00721 -0.06303 -0.87653 D43 2.06531 -0.01541 0.02968 -0.00144 0.02849 2.09380 D44 -1.05331 0.02666 0.03714 0.00137 0.03949 -1.01382 D45 -2.76709 0.00016 -0.00392 -0.00456 -0.01155 -2.77864 D46 0.20577 0.00804 0.02181 -0.00381 0.01741 0.22318 D47 1.75619 0.00300 -0.01350 0.09580 0.08196 1.83815 D48 -2.08318 0.00062 -0.07589 -0.06602 -0.14199 -2.22516 D49 2.31088 0.00437 0.03429 0.00592 0.03941 2.35028 D50 -2.42189 -0.00066 -0.00102 0.10553 0.10396 -2.31793 D51 0.02192 -0.00304 -0.06340 -0.05629 -0.11999 -0.09806 D52 -1.95765 0.00348 -0.00544 -0.00145 -0.00639 -1.96404 D53 -0.40723 -0.00155 -0.04075 0.09816 0.05816 -0.34907 D54 2.03658 -0.00393 -0.10314 -0.06366 -0.16578 1.87080 Item Value Threshold Converged? Maximum Force 0.042076 0.000450 NO RMS Force 0.007901 0.000300 NO Maximum Displacement 0.217082 0.001800 NO RMS Displacement 0.046003 0.001200 NO Predicted change in Energy=-2.559832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.216555 -0.345363 -0.067001 2 6 0 -2.812095 -0.377465 -0.002441 3 6 0 -2.081254 0.814286 0.059505 4 6 0 -2.764060 2.034204 0.026907 5 6 0 -4.160092 2.065272 -0.067508 6 6 0 -4.895041 0.876750 -0.106815 7 6 0 -4.857260 -1.665352 -0.006900 8 6 0 -2.208238 -1.721366 -0.051049 9 1 0 -0.996162 0.793483 0.135113 10 1 0 -2.201581 2.966355 0.073770 11 1 0 -4.681654 3.021478 -0.102185 12 1 0 -5.981698 0.899983 -0.160628 13 1 0 -5.545619 -1.771670 0.854321 14 1 0 -1.461829 -1.905640 0.750845 15 16 0 -3.568248 -2.983763 0.241588 16 8 0 -4.645908 -3.996485 0.424354 17 8 0 -2.641134 -3.498969 1.304987 18 1 0 -5.503185 -1.932212 -0.848698 19 1 0 -1.647164 -1.892002 -0.974000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406310 0.000000 3 C 2.433167 1.399370 0.000000 4 C 2.789427 2.412326 1.398387 0.000000 5 C 2.411297 2.790752 2.429540 1.399566 0.000000 6 C 1.398388 2.433642 2.819390 2.428716 1.397956 7 C 1.468498 2.416894 3.722798 4.250806 3.795692 8 C 2.434538 1.474135 2.541236 3.797278 4.260121 9 H 3.421805 2.165099 1.087922 2.162536 3.415985 10 H 3.879100 3.399951 2.155477 1.089717 2.160480 11 H 3.398996 3.880465 3.414662 2.160680 1.089751 12 H 2.162264 3.421006 3.907591 3.416844 2.164445 13 H 2.156292 3.185907 4.395535 4.786059 4.182294 14 H 3.269839 2.173931 2.873958 4.212156 4.870161 15 S 2.734352 2.724721 4.082827 5.086531 5.092992 16 O 3.708971 4.079501 5.463889 6.329970 6.101053 17 O 3.782794 3.388567 4.524253 5.680194 5.928892 18 H 2.187362 3.221079 4.480814 4.899178 4.288827 19 H 3.133131 2.143551 2.929260 4.202900 4.774574 6 7 8 9 10 6 C 0.000000 7 C 2.544345 0.000000 8 C 3.737943 2.649982 0.000000 9 H 3.907265 4.579751 2.797901 0.000000 10 H 3.413764 5.339649 4.689387 2.485593 0.000000 11 H 2.155322 4.691086 5.349296 4.313133 2.486917 12 H 1.088237 2.805163 4.595920 4.995436 4.314409 13 H 2.891567 1.107629 3.458372 5.272080 5.851558 14 H 4.501579 3.487244 1.110908 2.807353 4.974133 15 S 4.096989 1.860512 1.878539 4.571055 6.107359 16 O 4.908424 2.380090 3.368146 6.028938 7.387746 17 O 5.120566 3.161395 2.277303 4.743383 6.596175 18 H 2.968247 1.094100 3.396671 5.358222 5.978920 19 H 4.355077 3.360263 1.093508 2.977543 5.000883 11 12 13 14 15 11 H 0.000000 12 H 2.488829 0.000000 13 H 4.963427 2.891023 0.000000 14 H 5.947387 5.397362 4.087297 0.000000 15 S 6.117251 4.590207 2.398876 2.420473 0.000000 16 O 7.037778 5.109006 2.438063 3.823165 1.490088 17 O 6.975678 5.714733 3.409207 2.058284 1.501931 18 H 5.076537 2.953598 1.711095 4.346470 2.457329 19 H 5.840417 5.219669 4.307573 1.734827 2.521935 16 17 18 19 16 O 0.000000 17 O 2.245474 0.000000 18 H 2.572316 3.909530 0.000000 19 H 3.921314 2.960423 3.858265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757023 0.722176 -0.092217 2 6 0 0.775133 -0.681887 -0.169595 3 6 0 1.981037 -1.380075 -0.040882 4 6 0 3.167941 -0.662125 0.136014 5 6 0 3.152526 0.736569 0.182939 6 6 0 1.947099 1.436629 0.077380 7 6 0 -0.586318 1.314549 -0.124085 8 6 0 -0.528888 -1.316682 -0.433486 9 1 0 1.996087 -2.467365 -0.074770 10 1 0 4.110968 -1.198953 0.236014 11 1 0 4.084443 1.286685 0.311241 12 1 0 1.931931 2.523326 0.133245 13 1 0 -0.817364 1.908155 0.782057 14 1 0 -0.772095 -2.145992 0.264521 15 16 0 -1.870697 -0.031072 -0.158420 16 8 0 -2.940699 0.992278 0.009549 17 8 0 -2.464648 -1.076393 0.741759 18 1 0 -0.782358 2.034815 -0.923985 19 1 0 -0.570995 -1.785528 -1.420486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5863830 0.6636583 0.5475013 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 338.7184619053 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006007 0.001443 0.003436 Ang= -0.81 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) = 0.156080320928E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004001375 0.002800323 0.001634525 2 6 0.005117557 0.001794885 -0.003448857 3 6 -0.000950957 -0.001317835 -0.000382912 4 6 -0.000249789 0.000870258 -0.000128852 5 6 0.000321594 0.001200319 0.000068728 6 6 0.000216650 -0.001556951 0.000154082 7 6 0.010103887 -0.014057658 0.005002319 8 6 -0.004612774 -0.007697230 -0.030719898 9 1 -0.000062423 -0.000319236 -0.000232870 10 1 -0.000355178 -0.000060095 0.000044331 11 1 0.000386621 -0.000076643 0.000028659 12 1 0.000219947 -0.000017504 -0.000049057 13 1 -0.003218024 0.003180337 0.002015714 14 1 0.001786889 0.001769165 0.002649929 15 16 -0.006994778 0.006094772 0.087612726 16 8 0.012563204 0.002383432 -0.044145814 17 8 -0.010897567 0.003116747 -0.012257298 18 1 -0.000806163 0.001964491 -0.004677234 19 1 0.001432678 -0.000071578 -0.003168218 ------------------------------------------------------------------- Cartesian Forces: Max 0.087612726 RMS 0.014299102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037305827 RMS 0.006939002 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.57D-03 DEPred=-2.56D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 4.0363D+00 1.2085D+00 Trust test= 1.40D+00 RLast= 4.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.01523 0.01691 0.02026 0.02085 Eigenvalues --- 0.02120 0.02134 0.02160 0.02188 0.02239 Eigenvalues --- 0.02498 0.04365 0.05544 0.06744 0.07725 Eigenvalues --- 0.07874 0.10266 0.10665 0.11439 0.12014 Eigenvalues --- 0.14267 0.15999 0.16000 0.16006 0.16021 Eigenvalues --- 0.21999 0.22573 0.23915 0.24593 0.27350 Eigenvalues --- 0.33643 0.33654 0.33797 0.33806 0.35107 Eigenvalues --- 0.36036 0.37203 0.37220 0.37611 0.38744 Eigenvalues --- 0.40173 0.41945 0.44234 0.46639 0.47674 Eigenvalues --- 0.49853 0.51194 0.89023 2.17367 2.62259 Eigenvalues --- 31.65438 RFO step: Lambda=-1.99620578D-03 EMin= 2.51023103D-04 Quartic linear search produced a step of 0.55230. Iteration 1 RMS(Cart)= 0.03189088 RMS(Int)= 0.01707721 Iteration 2 RMS(Cart)= 0.00249840 RMS(Int)= 0.00140285 Iteration 3 RMS(Cart)= 0.00007860 RMS(Int)= 0.00138392 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00138392 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65754 0.00101 -0.00195 0.00060 0.00064 2.65818 R2 2.64257 -0.00089 0.00338 0.00055 0.00395 2.64652 R3 2.77506 0.00109 -0.00198 0.00421 0.00324 2.77829 R4 2.64443 -0.00141 0.00467 -0.00125 0.00342 2.64784 R5 2.78571 0.00086 -0.00800 0.00375 -0.00367 2.78205 R6 2.64257 0.00094 -0.00634 0.00432 -0.00204 2.64052 R7 2.05587 -0.00007 0.00144 0.00014 0.00158 2.05745 R8 2.64480 -0.00023 0.00423 -0.00083 0.00339 2.64818 R9 2.05927 -0.00023 0.00213 -0.00085 0.00127 2.06054 R10 2.64175 0.00116 -0.00640 0.00503 -0.00136 2.64040 R11 2.05933 -0.00025 0.00195 -0.00093 0.00102 2.06035 R12 2.05647 -0.00022 0.00148 -0.00048 0.00100 2.05747 R13 2.09312 0.00326 0.00676 0.00499 0.01175 2.10487 R14 3.51586 -0.00744 -0.01656 -0.02523 -0.04306 3.47280 R15 2.06755 0.00360 -0.00012 0.00966 0.00954 2.07709 R16 2.09931 0.00282 -0.01119 0.00656 -0.00463 2.09468 R17 3.54992 0.00162 0.02791 -0.00409 0.02235 3.57227 R18 2.06643 0.00342 -0.01627 0.01075 -0.00552 2.06092 R19 2.81586 -0.01612 -0.00816 -0.01506 -0.02322 2.79264 R20 2.83824 -0.01647 0.00370 -0.01268 -0.00898 2.82925 A1 2.10112 0.00016 0.00100 0.00040 0.00097 2.10209 A2 1.99690 -0.00127 0.00059 -0.00381 -0.00239 1.99451 A3 2.18345 0.00136 -0.00222 0.00390 0.00107 2.18452 A4 2.09922 0.00003 -0.00236 -0.00005 -0.00268 2.09654 A5 2.01351 -0.00180 -0.00148 -0.00815 -0.00895 2.00456 A6 2.16992 0.00175 0.00410 0.00832 0.01192 2.18183 A7 2.07933 0.00014 0.00078 0.00109 0.00197 2.08131 A8 2.10331 -0.00040 -0.00413 -0.00271 -0.00690 2.09641 A9 2.10054 0.00026 0.00336 0.00162 0.00492 2.10546 A10 2.10364 -0.00007 0.00048 -0.00058 0.00000 2.10364 A11 2.08656 0.00031 0.00142 0.00296 0.00432 2.09088 A12 2.09298 -0.00024 -0.00190 -0.00237 -0.00433 2.08866 A13 2.10299 -0.00017 0.00014 -0.00073 -0.00045 2.10254 A14 2.09327 -0.00022 -0.00157 -0.00246 -0.00411 2.08916 A15 2.08689 0.00039 0.00143 0.00322 0.00458 2.09147 A16 2.07960 -0.00011 -0.00028 0.00011 0.00000 2.07960 A17 2.09966 0.00004 -0.00293 0.00002 -0.00301 2.09666 A18 2.10390 0.00008 0.00324 -0.00012 0.00302 2.10692 A19 1.97061 0.00436 0.00143 -0.01561 -0.01490 1.95571 A20 1.91787 0.00227 0.00695 0.01109 0.01546 1.93333 A21 2.03234 -0.00956 0.01631 -0.01848 -0.00083 2.03151 A22 1.83248 -0.00241 0.01408 0.01749 0.03279 1.86526 A23 1.78025 0.00089 -0.02549 -0.00010 -0.02586 1.75439 A24 1.91659 0.00507 -0.01514 0.00844 -0.00641 1.91018 A25 1.98521 -0.00344 0.01732 -0.00908 0.00874 1.99394 A26 1.88698 -0.00004 -0.00373 0.00934 0.00313 1.89011 A27 1.96089 0.00158 0.02503 -0.01099 0.01465 1.97553 A28 1.83642 -0.00005 -0.01127 0.01859 0.00832 1.84474 A29 1.81174 0.00040 -0.00503 -0.00009 -0.00658 1.80516 A30 1.98022 0.00137 -0.02341 -0.00687 -0.02981 1.95041 A31 1.57537 -0.00089 -0.00552 -0.00343 -0.00551 1.56986 A32 1.56772 0.00240 0.00661 0.01090 0.01736 1.58509 A33 2.44232 0.00527 0.08610 0.03377 0.11851 2.56083 A34 3.10759 -0.03731 -0.00609 -0.00466 -0.01204 3.09555 A35 1.46452 0.00997 -0.00343 -0.00834 -0.00714 1.45737 A36 1.69759 0.01248 0.00504 0.00436 -0.00093 1.69666 D1 0.03058 0.00116 0.01379 -0.00754 0.00612 0.03670 D2 -3.07715 0.00168 0.00688 -0.01159 -0.00498 -3.08213 D3 -3.05120 -0.00327 0.02771 -0.01617 0.01188 -3.03932 D4 0.12425 -0.00275 0.02081 -0.02023 0.00078 0.12504 D5 -0.01157 -0.00166 -0.00528 0.00198 -0.00312 -0.01469 D6 3.13748 -0.00169 -0.00830 -0.00005 -0.00819 3.12929 D7 3.06345 0.00316 -0.02071 0.01129 -0.00968 3.05377 D8 -0.07069 0.00313 -0.02373 0.00926 -0.01474 -0.08543 D9 2.09784 0.00880 0.01213 0.02622 0.03721 2.13504 D10 0.05857 0.00763 -0.01058 0.00675 -0.00478 0.05379 D11 -2.13399 0.00635 -0.00867 0.00029 -0.00883 -2.14282 D12 -0.98069 0.00419 0.02673 0.01728 0.04330 -0.93739 D13 -3.01996 0.00302 0.00402 -0.00220 0.00131 -3.01864 D14 1.07067 0.00174 0.00593 -0.00866 -0.00274 1.06794 D15 -0.02409 0.00001 -0.01207 0.00681 -0.00530 -0.02939 D16 3.11428 0.00007 -0.01250 0.00637 -0.00619 3.10808 D17 3.08045 -0.00063 -0.00469 0.01089 0.00654 3.08698 D18 -0.06437 -0.00057 -0.00512 0.01045 0.00564 -0.05873 D19 -2.27492 -0.00108 -0.01213 -0.00092 -0.01214 -2.28706 D20 -0.24221 -0.00319 -0.01830 0.02292 0.00552 -0.23669 D21 1.95641 -0.00034 -0.03344 0.01330 -0.02037 1.93603 D22 0.90209 -0.00050 -0.01915 -0.00495 -0.02352 0.87857 D23 2.93479 -0.00260 -0.02532 0.01888 -0.00585 2.92894 D24 -1.14977 0.00025 -0.04047 0.00927 -0.03174 -1.18152 D25 -0.00090 -0.00065 0.00210 -0.00066 0.00158 0.00068 D26 -3.14057 -0.00013 0.00281 -0.00375 -0.00092 -3.14148 D27 -3.13927 -0.00071 0.00254 -0.00021 0.00250 -3.13677 D28 0.00424 -0.00019 0.00325 -0.00331 0.00001 0.00425 D29 0.01986 0.00013 0.00636 -0.00491 0.00144 0.02130 D30 -3.13097 0.00072 0.00657 -0.00144 0.00504 -3.12594 D31 -3.12366 -0.00039 0.00565 -0.00180 0.00394 -3.11972 D32 0.00869 0.00020 0.00586 0.00167 0.00754 0.01622 D33 -0.01347 0.00103 -0.00472 0.00419 -0.00067 -0.01414 D34 3.12065 0.00106 -0.00174 0.00623 0.00440 3.12505 D35 3.13733 0.00045 -0.00491 0.00077 -0.00422 3.13311 D36 -0.01173 0.00048 -0.00194 0.00280 0.00084 -0.01089 D37 -0.16330 -0.00786 0.00051 0.00524 0.00665 -0.15665 D38 3.01226 0.02941 0.00659 0.00957 0.01675 3.02901 D39 1.24745 0.00569 -0.02160 -0.01826 -0.04253 1.20491 D40 -2.28728 -0.01285 -0.01269 0.00755 -0.00430 -2.29158 D41 0.88828 0.02442 -0.00662 0.01188 0.00579 0.89408 D42 -0.87653 0.00070 -0.03481 -0.01595 -0.05349 -0.93002 D43 2.09380 -0.01478 0.01574 -0.00405 0.01247 2.10626 D44 -1.01382 0.02249 0.02181 0.00029 0.02256 -0.99126 D45 -2.77864 -0.00123 -0.00638 -0.02755 -0.03672 -2.81536 D46 0.22318 0.00639 0.00961 -0.01447 -0.00572 0.21746 D47 1.83815 0.00246 0.04526 0.19959 0.24446 2.08262 D48 -2.22516 0.00212 -0.07842 -0.05024 -0.12834 -2.35350 D49 2.35028 0.00230 0.02176 -0.00994 0.01097 2.36126 D50 -2.31793 -0.00163 0.05742 0.20413 0.26116 -2.05677 D51 -0.09806 -0.00197 -0.06627 -0.04571 -0.11164 -0.20970 D52 -1.96404 0.00340 -0.00353 -0.00246 -0.00611 -1.97016 D53 -0.34907 -0.00053 0.03212 0.21161 0.24407 -0.10500 D54 1.87080 -0.00087 -0.09156 -0.03823 -0.12873 1.74207 Item Value Threshold Converged? Maximum Force 0.037306 0.000450 NO RMS Force 0.006939 0.000300 NO Maximum Displacement 0.197610 0.001800 NO RMS Displacement 0.031645 0.001200 NO Predicted change in Energy=-9.672653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210718 -0.340967 -0.065049 2 6 0 -2.806009 -0.369336 0.003120 3 6 0 -2.080729 0.827868 0.066162 4 6 0 -2.766520 2.044597 0.024642 5 6 0 -4.163861 2.071028 -0.078026 6 6 0 -4.894169 0.880409 -0.114832 7 6 0 -4.846418 -1.664488 0.010419 8 6 0 -2.212032 -1.716001 -0.029175 9 1 0 -0.995472 0.805318 0.150412 10 1 0 -2.211025 2.981637 0.072976 11 1 0 -4.684115 3.028075 -0.124140 12 1 0 -5.980921 0.896326 -0.179087 13 1 0 -5.565147 -1.735506 0.858383 14 1 0 -1.459703 -1.900779 0.763627 15 16 0 -3.587511 -2.978513 0.266805 16 8 0 -4.649349 -3.992126 0.437051 17 8 0 -2.590700 -3.591927 1.200417 18 1 0 -5.498958 -1.941790 -0.829474 19 1 0 -1.665421 -1.922303 -0.950066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406649 0.000000 3 C 2.433156 1.401179 0.000000 4 C 2.790102 2.414352 1.397305 0.000000 5 C 2.412485 2.793872 2.430159 1.401357 0.000000 6 C 1.400479 2.436429 2.819745 2.429337 1.397239 7 C 1.470210 2.416763 3.723437 4.252469 3.798393 8 C 2.426263 1.472195 2.549039 3.801638 4.260705 9 H 3.420264 2.163227 1.088756 2.165234 3.419487 10 H 3.880402 3.404101 2.157717 1.090392 2.159995 11 H 3.402652 3.884055 3.413904 2.160217 1.090289 12 H 2.162756 3.422743 3.908494 3.419416 2.166066 13 H 2.152195 3.195425 4.397689 4.776675 4.162951 14 H 3.269221 2.176288 2.884033 4.221358 4.878125 15 S 2.730414 2.736436 4.098681 5.095518 5.094011 16 O 3.711531 4.087886 5.474277 6.336967 6.104329 17 O 3.846375 3.444556 4.591426 5.760535 6.014840 18 H 2.192382 3.227662 4.489706 4.907852 4.295330 19 H 3.124487 2.149700 2.961190 4.230694 4.790548 6 7 8 9 10 6 C 0.000000 7 C 2.548425 0.000000 8 C 3.733971 2.635187 0.000000 9 H 3.908431 4.577044 2.805231 0.000000 10 H 3.413164 5.341881 4.698749 2.493979 0.000000 11 H 2.157934 4.697297 5.350371 4.315335 2.481367 12 H 1.088766 2.807273 4.588164 4.997154 4.315573 13 H 2.870605 1.113848 3.468648 5.276262 5.841099 14 H 4.505802 3.477498 1.108457 2.813273 4.987933 15 S 4.091977 1.837727 1.890366 4.587983 6.120104 16 O 4.909798 2.374605 3.367288 6.037255 7.396712 17 O 5.199773 3.196776 2.274727 4.794062 6.680346 18 H 2.973431 1.099148 3.390478 5.365461 5.988744 19 H 4.356332 3.332828 1.090589 3.016588 5.039140 11 12 13 14 15 11 H 0.000000 12 H 2.495812 0.000000 13 H 4.943003 2.859328 0.000000 14 H 5.956389 5.399437 4.109862 0.000000 15 S 6.118372 4.576200 2.409579 2.436372 0.000000 16 O 7.042682 5.103888 2.471546 3.828084 1.477801 17 O 7.068328 5.791463 3.522871 2.080846 1.497177 18 H 5.085373 2.951303 1.701704 4.342262 2.435211 19 H 5.856698 5.211777 4.302702 1.726131 2.508144 16 17 18 19 16 O 0.000000 17 O 2.231798 0.000000 18 H 2.555348 3.911697 0.000000 19 H 3.887427 2.875476 3.835483 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766986 0.714123 -0.093627 2 6 0 0.782985 -0.690899 -0.159342 3 6 0 1.991488 -1.387373 -0.026122 4 6 0 3.179059 -0.669232 0.136386 5 6 0 3.165279 0.731722 0.167075 6 6 0 1.960186 1.430851 0.061028 7 6 0 -0.579188 1.304859 -0.112689 8 6 0 -0.528717 -1.313985 -0.401335 9 1 0 1.999676 -2.475922 -0.045727 10 1 0 4.124607 -1.202144 0.240783 11 1 0 4.101609 1.278809 0.279819 12 1 0 1.943113 2.518793 0.099782 13 1 0 -0.771378 1.936714 0.784239 14 1 0 -0.773414 -2.143554 0.291929 15 16 0 -1.866343 -0.006731 -0.126882 16 8 0 -2.931135 1.007015 0.022893 17 8 0 -2.543458 -1.104285 0.633665 18 1 0 -0.784369 2.027593 -0.914987 19 1 0 -0.610071 -1.774813 -1.386426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6148954 0.6592742 0.5419415 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 338.4837282398 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001696 0.000822 0.002089 Ang= -0.32 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) = 0.136668281966E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0004 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 -0.003452771 0.003807658 0.001458016 2 6 0.004370064 0.002959085 -0.002944701 3 6 -0.000641406 -0.003016008 -0.000502916 4 6 -0.001162784 0.001022583 0.000047920 5 6 0.001148015 0.001076600 -0.000206733 6 6 0.000556883 -0.002994130 -0.000145019 7 6 0.001558034 -0.009925902 0.005871357 8 6 -0.009544789 -0.006607158 -0.025908578 9 1 -0.000416787 0.000135609 -0.000409704 10 1 -0.000217861 -0.000581108 -0.000065490 11 1 0.000211357 -0.000600172 0.000176994 12 1 0.000599368 0.000273239 0.000180534 13 1 -0.000571838 0.002096401 0.000764215 14 1 0.001334839 0.001720471 0.002828098 15 16 0.012687148 0.000852390 0.073934137 16 8 0.000852959 0.001424147 -0.038908882 17 8 -0.009939823 0.004946748 -0.007654022 18 1 0.000252848 0.002757756 -0.004326163 19 1 0.002376546 0.000651790 -0.004189062 ------------------------------------------------------------------- Cartesian Forces: Max 0.073934137 RMS 0.012158778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032403698 RMS 0.005656996 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.94D-03 DEPred=-9.67D-04 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 4.0363D+00 1.5548D+00 Trust test= 2.01D+00 RLast= 5.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.01461 0.01702 0.01748 0.02079 Eigenvalues --- 0.02090 0.02131 0.02137 0.02188 0.02229 Eigenvalues --- 0.02254 0.04391 0.05503 0.06703 0.07740 Eigenvalues --- 0.07799 0.10378 0.10729 0.10813 0.11866 Eigenvalues --- 0.13237 0.15999 0.16000 0.16011 0.16042 Eigenvalues --- 0.21999 0.22585 0.23843 0.24562 0.25814 Eigenvalues --- 0.33654 0.33663 0.33803 0.33820 0.35118 Eigenvalues --- 0.36201 0.37215 0.37226 0.37560 0.38674 Eigenvalues --- 0.39134 0.41941 0.44283 0.46515 0.47671 Eigenvalues --- 0.49792 0.51662 0.86253 2.09041 2.63180 Eigenvalues --- 16.46709 RFO step: Lambda=-1.05081355D-03 EMin= 7.02690066D-04 Quartic linear search produced a step of 0.31658. Iteration 1 RMS(Cart)= 0.01919588 RMS(Int)= 0.02251082 Iteration 2 RMS(Cart)= 0.00183078 RMS(Int)= 0.00112033 Iteration 3 RMS(Cart)= 0.00014261 RMS(Int)= 0.00096174 Iteration 4 RMS(Cart)= 0.00000454 RMS(Int)= 0.00096173 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65818 0.00226 0.00020 0.00098 0.00254 2.66072 R2 2.64652 -0.00268 0.00125 -0.00647 -0.00521 2.64131 R3 2.77829 0.00126 0.00102 0.00186 0.00355 2.78185 R4 2.64784 -0.00283 0.00108 -0.00637 -0.00530 2.64255 R5 2.78205 0.00130 -0.00116 0.00261 0.00183 2.78388 R6 2.64052 0.00055 -0.00065 0.00061 -0.00004 2.64048 R7 2.05745 -0.00045 0.00050 -0.00153 -0.00103 2.05642 R8 2.64818 -0.00105 0.00107 -0.00254 -0.00147 2.64672 R9 2.06054 -0.00061 0.00040 -0.00200 -0.00160 2.05894 R10 2.64040 0.00056 -0.00043 0.00044 0.00002 2.64042 R11 2.06035 -0.00064 0.00032 -0.00208 -0.00175 2.05859 R12 2.05747 -0.00060 0.00032 -0.00199 -0.00167 2.05580 R13 2.10487 0.00082 0.00372 -0.00126 0.00246 2.10733 R14 3.47280 -0.00377 -0.01363 -0.00877 -0.02331 3.44949 R15 2.07709 0.00246 0.00302 0.00467 0.00769 2.08478 R16 2.09468 0.00264 -0.00147 0.00512 0.00366 2.09834 R17 3.57227 -0.00241 0.00708 -0.00631 -0.00018 3.57209 R18 2.06092 0.00461 -0.00175 0.01214 0.01039 2.07131 R19 2.79264 -0.00607 -0.00735 -0.00463 -0.01198 2.78066 R20 2.82925 -0.01342 -0.00284 -0.00727 -0.01011 2.81914 A1 2.10209 0.00008 0.00031 0.00090 0.00095 2.10304 A2 1.99451 -0.00056 -0.00076 -0.00052 -0.00076 1.99375 A3 2.18452 0.00070 0.00034 0.00047 0.00045 2.18496 A4 2.09654 0.00002 -0.00085 0.00136 0.00035 2.09689 A5 2.00456 -0.00019 -0.00283 -0.00247 -0.00487 1.99970 A6 2.18183 0.00017 0.00377 0.00114 0.00461 2.18644 A7 2.08131 -0.00006 0.00063 -0.00136 -0.00066 2.08065 A8 2.09641 0.00016 -0.00218 0.00272 0.00050 2.09691 A9 2.10546 -0.00009 0.00156 -0.00135 0.00017 2.10563 A10 2.10364 0.00006 0.00000 0.00018 0.00027 2.10391 A11 2.09088 -0.00014 0.00137 -0.00185 -0.00052 2.09036 A12 2.08866 0.00008 -0.00137 0.00167 0.00025 2.08891 A13 2.10254 0.00003 -0.00014 0.00044 0.00040 2.10295 A14 2.08916 0.00008 -0.00130 0.00156 0.00021 2.08936 A15 2.09147 -0.00011 0.00145 -0.00201 -0.00061 2.09086 A16 2.07960 -0.00013 0.00000 -0.00122 -0.00110 2.07850 A17 2.09666 0.00035 -0.00095 0.00316 0.00215 2.09880 A18 2.10692 -0.00022 0.00096 -0.00195 -0.00105 2.10588 A19 1.95571 0.00476 -0.00472 -0.00618 -0.01138 1.94433 A20 1.93333 -0.00102 0.00489 0.00316 0.00627 1.93960 A21 2.03151 -0.00783 -0.00026 -0.01997 -0.01907 2.01244 A22 1.86526 -0.00178 0.01038 0.00498 0.01641 1.88167 A23 1.75439 0.00083 -0.00819 0.01057 0.00188 1.75627 A24 1.91018 0.00567 -0.00203 0.00981 0.00793 1.91811 A25 1.99394 -0.00276 0.00277 -0.00832 -0.00498 1.98896 A26 1.89011 -0.00162 0.00099 0.00537 0.00465 1.89476 A27 1.97553 0.00130 0.00464 -0.01488 -0.00995 1.96559 A28 1.84474 0.00073 0.00263 0.01014 0.01356 1.85831 A29 1.80516 0.00028 -0.00208 0.00356 0.00118 1.80634 A30 1.95041 0.00220 -0.00944 0.00570 -0.00346 1.94696 A31 1.56986 0.00218 -0.00175 0.00089 0.00146 1.57132 A32 1.58509 0.00707 0.00550 0.01182 0.01990 1.60498 A33 2.56083 0.00280 0.03752 -0.00019 0.03619 2.59702 A34 3.09555 -0.03240 -0.00381 -0.01002 -0.01577 3.07978 A35 1.45737 0.00423 -0.00226 -0.01499 -0.01728 1.44009 A36 1.69666 0.00452 -0.00029 0.00769 0.00051 1.69717 D1 0.03670 0.00091 0.00194 -0.00864 -0.00680 0.02989 D2 -3.08213 0.00112 -0.00158 -0.00981 -0.01160 -3.09373 D3 -3.03932 -0.00262 0.00376 -0.02204 -0.01794 -3.05726 D4 0.12504 -0.00241 0.00025 -0.02322 -0.02273 0.10231 D5 -0.01469 -0.00127 -0.00099 0.00282 0.00200 -0.01269 D6 3.12929 -0.00124 -0.00259 0.00412 0.00169 3.13098 D7 3.05377 0.00261 -0.00306 0.01774 0.01438 3.06815 D8 -0.08543 0.00264 -0.00467 0.01904 0.01407 -0.07137 D9 2.13504 0.00620 0.01178 0.01026 0.02097 2.15601 D10 0.05379 0.00600 -0.00151 0.00591 0.00353 0.05732 D11 -2.14282 0.00549 -0.00280 0.00599 0.00276 -2.14005 D12 -0.93739 0.00251 0.01371 -0.00390 0.00921 -0.92818 D13 -3.01864 0.00230 0.00042 -0.00824 -0.00823 -3.02687 D14 1.06794 0.00179 -0.00087 -0.00817 -0.00899 1.05894 D15 -0.02939 -0.00002 -0.00168 0.00835 0.00664 -0.02275 D16 3.10808 0.00009 -0.00196 0.01067 0.00867 3.11676 D17 3.08698 -0.00025 0.00207 0.00961 0.01184 3.09882 D18 -0.05873 -0.00015 0.00179 0.01193 0.01387 -0.04485 D19 -2.28706 -0.00019 -0.00384 0.01689 0.01347 -2.27359 D20 -0.23669 -0.00205 0.00175 0.02820 0.03062 -0.20608 D21 1.93603 0.00048 -0.00645 0.02923 0.02273 1.95876 D22 0.87857 0.00003 -0.00745 0.01565 0.00846 0.88704 D23 2.92894 -0.00183 -0.00185 0.02695 0.02561 2.95455 D24 -1.18152 0.00070 -0.01005 0.02798 0.01772 -1.16380 D25 0.00068 -0.00047 0.00050 -0.00231 -0.00172 -0.00104 D26 -3.14148 -0.00005 -0.00029 -0.00064 -0.00091 3.14079 D27 -3.13677 -0.00058 0.00079 -0.00465 -0.00376 -3.14054 D28 0.00425 -0.00015 0.00000 -0.00298 -0.00295 0.00130 D29 0.02130 0.00010 0.00046 -0.00352 -0.00308 0.01822 D30 -3.12594 0.00047 0.00159 -0.00426 -0.00275 -3.12869 D31 -3.11972 -0.00032 0.00125 -0.00519 -0.00389 -3.12361 D32 0.01622 0.00005 0.00239 -0.00593 -0.00356 0.01267 D33 -0.01414 0.00079 -0.00021 0.00327 0.00294 -0.01120 D34 3.12505 0.00075 0.00139 0.00197 0.00326 3.12831 D35 3.13311 0.00041 -0.00134 0.00399 0.00261 3.13571 D36 -0.01089 0.00038 0.00027 0.00270 0.00292 -0.00797 D37 -0.15665 -0.00612 0.00211 0.00845 0.01145 -0.14520 D38 3.02901 0.02493 0.00530 0.01507 0.01855 3.04756 D39 1.20491 0.00419 -0.01347 -0.01786 -0.03274 1.17217 D40 -2.29158 -0.01021 -0.00136 0.01094 0.01097 -2.28061 D41 0.89408 0.02085 0.00183 0.01757 0.01807 0.91214 D42 -0.93002 0.00010 -0.01693 -0.01536 -0.03322 -0.96324 D43 2.10626 -0.01278 0.00395 -0.00776 -0.00265 2.10362 D44 -0.99126 0.01827 0.00714 -0.00114 0.00445 -0.98681 D45 -2.81536 -0.00247 -0.01162 -0.03406 -0.04684 -2.86220 D46 0.21746 0.00475 -0.00181 -0.01964 -0.02235 0.19510 D47 2.08262 0.00145 0.07739 0.20293 0.27974 2.36235 D48 -2.35350 0.00311 -0.04063 -0.02194 -0.06266 -2.41616 D49 2.36126 0.00101 0.00347 -0.02075 -0.01778 2.34348 D50 -2.05677 -0.00229 0.08268 0.20182 0.28431 -1.77246 D51 -0.20970 -0.00063 -0.03534 -0.02305 -0.05808 -0.26778 D52 -1.97016 0.00275 -0.00194 -0.00844 -0.01064 -1.98079 D53 -0.10500 -0.00055 0.07727 0.21413 0.29145 0.18646 D54 1.74207 0.00111 -0.04075 -0.01074 -0.05094 1.69113 Item Value Threshold Converged? Maximum Force 0.032404 0.000450 NO RMS Force 0.005657 0.000300 NO Maximum Displacement 0.099415 0.001800 NO RMS Displacement 0.019150 0.001200 NO Predicted change in Energy=-3.123600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210488 -0.338750 -0.051312 2 6 0 -2.804165 -0.366092 0.011566 3 6 0 -2.079906 0.829256 0.056817 4 6 0 -2.767006 2.045069 0.011122 5 6 0 -4.164386 2.069973 -0.080188 6 6 0 -4.894555 0.878949 -0.105115 7 6 0 -4.844389 -1.665487 0.019293 8 6 0 -2.216514 -1.716918 -0.000514 9 1 0 -0.994282 0.808043 0.128749 10 1 0 -2.211797 2.981870 0.046546 11 1 0 -4.685456 3.025479 -0.127101 12 1 0 -5.980743 0.895298 -0.163573 13 1 0 -5.573955 -1.723644 0.860665 14 1 0 -1.470949 -1.891516 0.803611 15 16 0 -3.599536 -2.977185 0.267986 16 8 0 -4.640123 -4.007843 0.409825 17 8 0 -2.579218 -3.617812 1.147808 18 1 0 -5.495859 -1.922790 -0.833039 19 1 0 -1.655452 -1.924376 -0.918981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407994 0.000000 3 C 2.432142 1.398376 0.000000 4 C 2.787496 2.411447 1.397282 0.000000 5 C 2.409337 2.791600 2.429652 1.400581 0.000000 6 C 1.397724 2.435871 2.819741 2.428952 1.397250 7 C 1.472089 2.418885 3.723912 4.252507 3.798152 8 C 2.424430 1.473164 2.550480 3.802068 4.259237 9 H 3.419289 2.160555 1.088211 2.164861 3.418433 10 H 3.876966 3.400143 2.156675 1.089545 2.158755 11 H 3.398437 3.880881 3.412640 2.158879 1.089360 12 H 2.160851 3.422342 3.907616 3.417688 2.164709 13 H 2.146782 3.199321 4.401346 4.775341 4.154951 14 H 3.262982 2.175252 2.886370 4.219539 4.871252 15 S 2.727005 2.741565 4.104006 5.097266 5.090588 16 O 3.722832 4.097769 5.484237 6.348644 6.116068 17 O 3.853723 3.451860 4.606082 5.778888 6.030890 18 H 2.184595 3.222093 4.475973 4.889084 4.275717 19 H 3.129740 2.147955 2.952090 4.225771 4.790945 6 7 8 9 10 6 C 0.000000 7 C 2.547969 0.000000 8 C 3.731135 2.628453 0.000000 9 H 3.907921 4.577516 2.808200 0.000000 10 H 3.412106 5.341274 4.699026 2.492915 0.000000 11 H 2.156802 4.695940 5.348086 4.313612 2.480130 12 H 1.087883 2.807554 4.584722 4.995784 4.313106 13 H 2.857937 1.115149 3.466134 5.283800 5.840270 14 H 4.496925 3.470784 1.110392 2.823167 4.987173 15 S 4.084856 1.825393 1.890269 4.597248 6.122516 16 O 4.920430 2.383458 3.360149 6.046811 7.408430 17 O 5.210706 3.196267 2.250244 4.810270 6.701013 18 H 2.956548 1.103217 3.389628 5.352258 5.967782 19 H 4.360366 3.334171 1.096089 3.000166 5.031204 11 12 13 14 15 11 H 0.000000 12 H 2.493345 0.000000 13 H 4.931458 2.841372 0.000000 14 H 5.947783 5.388879 4.106835 0.000000 15 S 6.112879 4.566455 2.412668 2.448766 0.000000 16 O 7.053932 5.115353 2.508558 3.831132 1.471460 17 O 7.084839 5.801574 3.555106 2.080103 1.491825 18 H 5.063641 2.936821 1.707159 4.345054 2.433114 19 H 5.857394 5.218175 4.308376 1.732757 2.509335 16 17 18 19 16 O 0.000000 17 O 2.223528 0.000000 18 H 2.573799 3.911988 0.000000 19 H 3.874897 2.827134 3.841368 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770085 0.711510 -0.080301 2 6 0 0.787238 -0.694785 -0.147276 3 6 0 1.996048 -1.388520 -0.033416 4 6 0 3.183759 -0.668512 0.119322 5 6 0 3.167616 0.731467 0.157085 6 6 0 1.960665 1.429303 0.064353 7 6 0 -0.578610 1.301071 -0.102343 8 6 0 -0.531895 -1.313967 -0.363410 9 1 0 2.006628 -2.476305 -0.061980 10 1 0 4.130664 -1.199854 0.209628 11 1 0 4.102927 1.279513 0.264537 12 1 0 1.943761 2.516266 0.105756 13 1 0 -0.754856 1.947291 0.789225 14 1 0 -0.766052 -2.135534 0.345933 15 16 0 -1.863447 0.004501 -0.114965 16 8 0 -2.940616 0.999964 0.003166 17 8 0 -2.558803 -1.109801 0.592391 18 1 0 -0.764789 2.022153 -0.916263 19 1 0 -0.617206 -1.792255 -1.345945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6374187 0.6582006 0.5404120 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 338.5764377552 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000164 0.000178 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129422187360E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0004 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 -0.001590844 0.001957757 0.001046292 2 6 0.002863001 0.000380126 -0.002343037 3 6 0.000359887 -0.002262024 -0.000378719 4 6 -0.001450319 0.001609280 -0.000074237 5 6 0.001501957 0.001698833 -0.000094974 6 6 -0.000277052 -0.002168586 -0.000176050 7 6 -0.002397544 -0.007280763 0.005270114 8 6 -0.008552302 -0.001141435 -0.028671547 9 1 -0.000032915 0.000202567 -0.000206629 10 1 0.000014123 -0.000137236 -0.000031465 11 1 -0.000014979 -0.000134449 0.000109254 12 1 0.000058208 0.000287590 0.000128847 13 1 -0.000049065 0.000915943 0.000295380 14 1 -0.000013463 0.001177874 0.001605857 15 16 0.020974616 -0.000789082 0.067153410 16 8 -0.005403173 0.001643468 -0.037153885 17 8 -0.008364865 0.001643701 -0.002114692 18 1 0.000951643 0.002099674 -0.002825440 19 1 0.001423088 0.000296762 -0.001538478 ------------------------------------------------------------------- Cartesian Forces: Max 0.067153410 RMS 0.011460743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025757398 RMS 0.004181634 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.25D-04 DEPred=-3.12D-04 R= 2.32D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 4.0363D+00 1.5592D+00 Trust test= 2.32D+00 RLast= 5.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.01198 0.01609 0.01721 0.02084 Eigenvalues --- 0.02122 0.02132 0.02182 0.02199 0.02231 Eigenvalues --- 0.02278 0.04362 0.05555 0.06764 0.07656 Eigenvalues --- 0.07834 0.09716 0.10622 0.10882 0.11896 Eigenvalues --- 0.12833 0.15993 0.16000 0.16009 0.16017 Eigenvalues --- 0.21999 0.22590 0.23620 0.24407 0.24672 Eigenvalues --- 0.33523 0.33654 0.33777 0.33803 0.35157 Eigenvalues --- 0.35436 0.36431 0.37219 0.37457 0.37801 Eigenvalues --- 0.40076 0.41947 0.44426 0.46250 0.47672 Eigenvalues --- 0.49646 0.52879 0.85623 1.96219 2.59457 Eigenvalues --- 3.56961 RFO step: Lambda=-9.66936180D-04 EMin= 3.61351995D-03 Quartic linear search produced a step of -0.06306. Iteration 1 RMS(Cart)= 0.01297953 RMS(Int)= 0.00417541 Iteration 2 RMS(Cart)= 0.00047416 RMS(Int)= 0.00021506 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00021387 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66072 0.00314 -0.00016 0.00806 0.00814 2.66887 R2 2.64131 -0.00055 0.00033 0.00154 0.00188 2.64319 R3 2.78185 0.00215 -0.00022 0.00424 0.00416 2.78600 R4 2.64255 -0.00070 0.00033 0.00124 0.00158 2.64412 R5 2.78388 0.00085 -0.00012 0.00422 0.00415 2.78803 R6 2.64048 0.00165 0.00000 0.00429 0.00428 2.64476 R7 2.05642 -0.00005 0.00006 0.00021 0.00028 2.05670 R8 2.64672 -0.00074 0.00009 0.00077 0.00086 2.64757 R9 2.05894 -0.00011 0.00010 0.00046 0.00057 2.05951 R10 2.64042 0.00171 0.00000 0.00453 0.00453 2.64495 R11 2.05859 -0.00012 0.00011 0.00059 0.00071 2.05930 R12 2.05580 -0.00006 0.00011 0.00062 0.00072 2.05653 R13 2.10733 0.00021 -0.00015 -0.00116 -0.00132 2.10601 R14 3.44949 -0.00257 0.00147 0.00637 0.00768 3.45718 R15 2.08478 0.00113 -0.00048 -0.00031 -0.00079 2.08398 R16 2.09834 0.00097 -0.00023 0.00193 0.00170 2.10004 R17 3.57209 -0.00183 0.00001 -0.00655 -0.00671 3.56538 R18 2.07131 0.00196 -0.00066 0.00224 0.00158 2.07289 R19 2.78066 -0.00091 0.00076 0.00452 0.00528 2.78593 R20 2.81914 -0.00767 0.00064 0.00035 0.00099 2.82013 A1 2.10304 -0.00028 -0.00006 -0.00093 -0.00104 2.10200 A2 1.99375 0.00010 0.00005 0.00185 0.00200 1.99575 A3 2.18496 0.00031 -0.00003 -0.00035 -0.00047 2.18449 A4 2.09689 -0.00028 -0.00002 -0.00047 -0.00051 2.09638 A5 1.99970 0.00056 0.00031 0.00314 0.00350 2.00320 A6 2.18644 -0.00028 -0.00029 -0.00257 -0.00292 2.18353 A7 2.08065 0.00023 0.00004 0.00042 0.00048 2.08113 A8 2.09691 0.00009 -0.00003 0.00168 0.00164 2.09854 A9 2.10563 -0.00032 -0.00001 -0.00210 -0.00212 2.10351 A10 2.10391 0.00009 -0.00002 0.00030 0.00030 2.10421 A11 2.09036 -0.00013 0.00003 -0.00138 -0.00135 2.08901 A12 2.08891 0.00004 -0.00002 0.00108 0.00105 2.08997 A13 2.10295 0.00004 -0.00003 0.00017 0.00016 2.10311 A14 2.08936 0.00006 -0.00001 0.00110 0.00107 2.09044 A15 2.09086 -0.00009 0.00004 -0.00126 -0.00123 2.08963 A16 2.07850 0.00019 0.00007 0.00054 0.00063 2.07914 A17 2.09880 0.00020 -0.00014 0.00130 0.00115 2.09996 A18 2.10588 -0.00039 0.00007 -0.00184 -0.00179 2.10409 A19 1.94433 0.00440 0.00072 0.00505 0.00569 1.95002 A20 1.93960 -0.00256 -0.00040 -0.00756 -0.00829 1.93131 A21 2.01244 -0.00508 0.00120 -0.00627 -0.00484 2.00761 A22 1.88167 -0.00107 -0.00103 0.00055 -0.00023 1.88144 A23 1.75627 0.00043 -0.00012 0.01018 0.01004 1.76631 A24 1.91811 0.00447 -0.00050 0.00015 -0.00044 1.91767 A25 1.98896 -0.00152 0.00031 -0.00247 -0.00201 1.98695 A26 1.89476 -0.00244 -0.00029 -0.00295 -0.00357 1.89119 A27 1.96559 0.00165 0.00063 -0.00347 -0.00279 1.96280 A28 1.85831 0.00076 -0.00086 -0.00022 -0.00093 1.85737 A29 1.80634 -0.00004 -0.00007 0.00280 0.00268 1.80902 A30 1.94696 0.00174 0.00022 0.00699 0.00725 1.95421 A31 1.57132 0.00360 -0.00009 0.00898 0.00934 1.58066 A32 1.60498 0.01070 -0.00125 0.00844 0.00829 1.61327 A33 2.59702 0.00109 -0.00228 -0.03215 -0.03447 2.56256 A34 3.07978 -0.02576 0.00099 -0.01833 -0.01788 3.06190 A35 1.44009 0.00121 0.00109 -0.01361 -0.01285 1.42725 A36 1.69717 -0.00291 -0.00003 0.00565 0.00474 1.70190 D1 0.02989 0.00073 0.00043 -0.00032 0.00007 0.02996 D2 -3.09373 0.00076 0.00073 -0.00557 -0.00493 -3.09866 D3 -3.05726 -0.00174 0.00113 -0.01128 -0.01008 -3.06733 D4 0.10231 -0.00170 0.00143 -0.01653 -0.01508 0.08723 D5 -0.01269 -0.00093 -0.00013 -0.00052 -0.00059 -0.01329 D6 3.13098 -0.00088 -0.00011 -0.00047 -0.00053 3.13045 D7 3.06815 0.00181 -0.00091 0.01178 0.01079 3.07894 D8 -0.07137 0.00185 -0.00089 0.01183 0.01086 -0.06051 D9 2.15601 0.00398 -0.00132 0.00489 0.00335 2.15936 D10 0.05732 0.00411 -0.00022 0.00591 0.00546 0.06278 D11 -2.14005 0.00433 -0.00017 0.01737 0.01702 -2.12303 D12 -0.92818 0.00141 -0.00058 -0.00665 -0.00734 -0.93551 D13 -3.02687 0.00153 0.00052 -0.00563 -0.00523 -3.03209 D14 1.05894 0.00176 0.00057 0.00584 0.00633 1.06528 D15 -0.02275 -0.00011 -0.00042 -0.00008 -0.00050 -0.02325 D16 3.11676 -0.00003 -0.00055 -0.00090 -0.00145 3.11531 D17 3.09882 -0.00015 -0.00075 0.00584 0.00512 3.10395 D18 -0.04485 -0.00006 -0.00087 0.00502 0.00417 -0.04068 D19 -2.27359 0.00047 -0.00085 0.02261 0.02184 -2.25176 D20 -0.20608 -0.00119 -0.00193 0.01877 0.01698 -0.18909 D21 1.95876 0.00040 -0.00143 0.02320 0.02177 1.98053 D22 0.88704 0.00051 -0.00053 0.01702 0.01652 0.90355 D23 2.95455 -0.00115 -0.00162 0.01318 0.01166 2.96622 D24 -1.16380 0.00044 -0.00112 0.01761 0.01645 -1.14735 D25 -0.00104 -0.00028 0.00011 0.00132 0.00145 0.00041 D26 3.14079 -0.00001 0.00006 -0.00006 0.00000 3.14079 D27 -3.14054 -0.00036 0.00024 0.00213 0.00239 -3.13814 D28 0.00130 -0.00009 0.00019 0.00075 0.00095 0.00224 D29 0.01822 0.00008 0.00019 -0.00216 -0.00197 0.01625 D30 -3.12869 0.00031 0.00017 -0.00176 -0.00161 -3.13029 D31 -3.12361 -0.00020 0.00025 -0.00079 -0.00053 -3.12414 D32 0.01267 0.00004 0.00022 -0.00038 -0.00016 0.01251 D33 -0.01120 0.00054 -0.00019 0.00176 0.00155 -0.00965 D34 3.12831 0.00049 -0.00021 0.00171 0.00148 3.12979 D35 3.13571 0.00030 -0.00016 0.00135 0.00117 3.13689 D36 -0.00797 0.00025 -0.00018 0.00130 0.00111 -0.00686 D37 -0.14520 -0.00417 -0.00072 0.00366 0.00317 -0.14203 D38 3.04756 0.01727 -0.00117 0.01400 0.01212 3.05967 D39 1.17217 0.00388 0.00206 0.00580 0.00768 1.17985 D40 -2.28061 -0.00732 -0.00069 0.00176 0.00144 -2.27917 D41 0.91214 0.01412 -0.00114 0.01209 0.01039 0.92254 D42 -0.96324 0.00073 0.00209 0.00390 0.00595 -0.95729 D43 2.10362 -0.00936 0.00017 -0.01040 -0.00989 2.09372 D44 -0.98681 0.01208 -0.00028 -0.00006 -0.00094 -0.98776 D45 -2.86220 -0.00130 0.00295 -0.00826 -0.00538 -2.86758 D46 0.19510 0.00321 0.00141 -0.01203 -0.01081 0.18429 D47 2.36235 0.00006 -0.01764 0.12729 0.10950 2.47185 D48 -2.41616 0.00329 0.00395 0.02047 0.02439 -2.39177 D49 2.34348 0.00045 0.00112 -0.01682 -0.01580 2.32768 D50 -1.77246 -0.00270 -0.01793 0.12251 0.10451 -1.66795 D51 -0.26778 0.00053 0.00366 0.01568 0.01940 -0.24838 D52 -1.98079 0.00166 0.00067 -0.01027 -0.00964 -1.99044 D53 0.18646 -0.00149 -0.01838 0.12905 0.11066 0.29712 D54 1.69113 0.00174 0.00321 0.02223 0.02556 1.71669 Item Value Threshold Converged? Maximum Force 0.025757 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.061016 0.001800 NO RMS Displacement 0.013022 0.001200 NO Predicted change in Energy=-6.269237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.215475 -0.339819 -0.044150 2 6 0 -2.804493 -0.369480 0.009280 3 6 0 -2.078155 0.825821 0.047721 4 6 0 -2.764670 2.044648 0.004198 5 6 0 -4.163112 2.072106 -0.076452 6 6 0 -4.897101 0.880503 -0.095223 7 6 0 -4.854163 -1.667064 0.019278 8 6 0 -2.213811 -1.721416 0.002155 9 1 0 -0.991987 0.805262 0.113600 10 1 0 -2.206307 2.980103 0.034457 11 1 0 -4.683940 3.028316 -0.120278 12 1 0 -5.983952 0.900948 -0.146804 13 1 0 -5.581825 -1.734971 0.860645 14 1 0 -1.478338 -1.894618 0.817050 15 16 0 -3.599071 -2.976455 0.258352 16 8 0 -4.626624 -4.026436 0.381200 17 8 0 -2.587666 -3.585524 1.171150 18 1 0 -5.497388 -1.916872 -0.840965 19 1 0 -1.640700 -1.923529 -0.911049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412304 0.000000 3 C 2.436245 1.399210 0.000000 4 C 2.791568 2.414461 1.399548 0.000000 5 C 2.412710 2.795450 2.432220 1.401035 0.000000 6 C 1.398717 2.439751 2.823098 2.431539 1.399647 7 C 1.474288 2.425896 3.731153 4.259461 3.803697 8 C 2.432615 1.475360 2.551254 3.806138 4.265767 9 H 3.424466 2.162424 1.088358 2.165745 3.420095 10 H 3.881341 3.402670 2.158131 1.089844 2.160056 11 H 3.401410 3.885116 3.416039 2.160254 1.089734 12 H 2.162765 3.427435 3.911360 3.419741 2.166107 13 H 2.152212 3.209823 4.415224 4.791177 4.169500 14 H 3.263584 2.176517 2.890058 4.222936 4.872500 15 S 2.724576 2.736733 4.100592 5.096302 5.090993 16 O 3.733780 4.102660 5.490929 6.361373 6.133230 17 O 3.829010 3.426353 4.580574 5.752559 6.003942 18 H 2.182960 3.220096 4.472503 4.886275 4.275128 19 H 3.144696 2.148601 2.944406 4.224619 4.798355 6 7 8 9 10 6 C 0.000000 7 C 2.550500 0.000000 8 C 3.738919 2.640968 0.000000 9 H 3.911417 4.586687 2.808803 0.000000 10 H 3.415480 5.348600 4.701636 2.492142 0.000000 11 H 2.158510 4.700536 5.355043 4.315922 2.482928 12 H 1.088266 2.810461 4.594883 4.999668 4.315824 13 H 2.867618 1.114452 3.475732 5.298818 5.857356 14 H 4.496830 3.476265 1.111293 2.832089 4.990520 15 S 4.084853 1.829459 1.886718 4.595565 6.121315 16 O 4.937428 2.397791 3.358342 6.052066 7.420900 17 O 5.184842 3.185013 2.231864 4.789948 6.674201 18 H 2.956651 1.102796 3.395723 5.349752 5.964724 19 H 4.374050 3.355239 1.096925 2.986139 5.025882 11 12 13 14 15 11 H 0.000000 12 H 2.493277 0.000000 13 H 4.945433 2.850391 0.000000 14 H 5.948928 5.389319 4.106823 0.000000 15 S 6.113721 4.570128 2.415648 2.445408 0.000000 16 O 7.072786 5.138117 2.528457 3.827051 1.474252 17 O 7.057268 5.779290 3.533546 2.053085 1.492349 18 H 5.063198 2.942570 1.713387 4.347674 2.436149 19 H 5.865781 5.236943 4.325150 1.735950 2.512243 16 17 18 19 16 O 0.000000 17 O 2.230644 0.000000 18 H 2.588857 3.911456 0.000000 19 H 3.873999 2.827459 3.857330 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766479 0.716378 -0.071206 2 6 0 0.783781 -0.693603 -0.150305 3 6 0 1.994178 -1.387764 -0.046058 4 6 0 3.184186 -0.667544 0.108541 5 6 0 3.168097 0.732478 0.159315 6 6 0 1.958968 1.432489 0.075641 7 6 0 -0.582720 1.310101 -0.097254 8 6 0 -0.536575 -1.317255 -0.361037 9 1 0 2.007088 -2.475446 -0.082204 10 1 0 4.131061 -1.200789 0.191219 11 1 0 4.103402 1.280753 0.269401 12 1 0 1.944378 2.519493 0.125986 13 1 0 -0.767980 1.952682 0.794245 14 1 0 -0.769117 -2.131028 0.359150 15 16 0 -1.862616 0.003096 -0.120220 16 8 0 -2.957244 0.985652 -0.021272 17 8 0 -2.528462 -1.106315 0.623393 18 1 0 -0.762105 2.024945 -0.917607 19 1 0 -0.617582 -1.806524 -1.339454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6282599 0.6585921 0.5410117 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 338.4681261158 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000396 -0.000373 -0.000809 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122588087443E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0004 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 0.000456900 0.002374871 0.000716829 2 6 0.000614742 0.000990451 -0.001839189 3 6 -0.001626623 -0.002076720 -0.000455230 4 6 -0.001962960 0.000070100 0.000014998 5 6 0.001854994 0.000008925 -0.000072124 6 6 0.001656119 -0.002255584 0.000008176 7 6 0.000968732 -0.007361112 0.005444700 8 6 -0.009031062 0.002877194 -0.032498924 9 1 -0.000256497 0.000057276 -0.000257135 10 1 -0.000177059 -0.000348335 -0.000069596 11 1 0.000182795 -0.000406246 0.000113546 12 1 0.000400049 0.000155043 0.000166305 13 1 0.000037082 0.001097149 0.000009966 14 1 0.000179252 0.001428317 0.001443693 15 16 0.017923256 -0.001460202 0.069722940 16 8 -0.002252704 0.003967618 -0.038523163 17 8 -0.010851553 -0.001201936 -0.000432918 18 1 0.000647759 0.001935873 -0.002436837 19 1 0.001236779 0.000147319 -0.001056037 ------------------------------------------------------------------- Cartesian Forces: Max 0.069722940 RMS 0.011914862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024229214 RMS 0.003993657 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.83D-04 DEPred=-6.27D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.0363D+00 6.2393D-01 Trust test= 1.09D+00 RLast= 2.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00715 0.01267 0.01623 0.01775 0.02084 Eigenvalues --- 0.02123 0.02133 0.02185 0.02204 0.02239 Eigenvalues --- 0.02512 0.04084 0.05330 0.06805 0.07671 Eigenvalues --- 0.07860 0.09840 0.10620 0.10870 0.11714 Eigenvalues --- 0.12909 0.15989 0.16000 0.16008 0.16013 Eigenvalues --- 0.21999 0.22585 0.23629 0.24420 0.24629 Eigenvalues --- 0.33588 0.33654 0.33788 0.33803 0.35207 Eigenvalues --- 0.35893 0.36272 0.37209 0.37403 0.37820 Eigenvalues --- 0.40719 0.41956 0.46067 0.47127 0.47652 Eigenvalues --- 0.48587 0.56002 0.89767 1.26651 2.33264 Eigenvalues --- 2.64506 RFO step: Lambda=-1.94758809D-03 EMin= 7.14678917D-03 Quartic linear search produced a step of 0.64789. Iteration 1 RMS(Cart)= 0.02826542 RMS(Int)= 0.00957161 Iteration 2 RMS(Cart)= 0.00174658 RMS(Int)= 0.00118181 Iteration 3 RMS(Cart)= 0.00009606 RMS(Int)= 0.00117308 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00117308 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66887 -0.00076 0.00528 -0.00667 -0.00022 2.66865 R2 2.64319 -0.00285 0.00122 -0.00234 -0.00111 2.64209 R3 2.78600 0.00052 0.00269 0.00000 0.00338 2.78938 R4 2.64412 -0.00276 0.00102 -0.00190 -0.00090 2.64323 R5 2.78803 -0.00089 0.00269 -0.00340 -0.00048 2.78755 R6 2.64476 -0.00053 0.00278 0.00198 0.00474 2.64950 R7 2.05670 -0.00027 0.00018 0.00004 0.00022 2.05692 R8 2.64757 -0.00263 0.00056 -0.00517 -0.00462 2.64296 R9 2.05951 -0.00039 0.00037 0.00021 0.00058 2.06009 R10 2.64495 -0.00060 0.00293 0.00188 0.00483 2.64978 R11 2.05930 -0.00045 0.00046 0.00013 0.00059 2.05989 R12 2.05653 -0.00040 0.00047 0.00031 0.00078 2.05731 R13 2.10601 -0.00008 -0.00085 -0.00511 -0.00596 2.10005 R14 3.45718 -0.00514 0.00498 0.00438 0.00857 3.46575 R15 2.08398 0.00108 -0.00051 -0.00169 -0.00221 2.08177 R16 2.10004 0.00095 0.00110 -0.00075 0.00035 2.10039 R17 3.56538 0.00035 -0.00435 0.00345 -0.00172 3.56366 R18 2.07289 0.00150 0.00102 -0.00257 -0.00154 2.07135 R19 2.78593 -0.00447 0.00342 0.00627 0.00969 2.79562 R20 2.82013 -0.00713 0.00064 0.00310 0.00374 2.82388 A1 2.10200 -0.00014 -0.00068 -0.00002 -0.00096 2.10104 A2 1.99575 0.00060 0.00129 0.00372 0.00551 2.00125 A3 2.18449 -0.00037 -0.00030 -0.00330 -0.00400 2.18049 A4 2.09638 -0.00006 -0.00033 -0.00041 -0.00083 2.09555 A5 2.00320 0.00045 0.00227 0.00402 0.00650 2.00970 A6 2.18353 -0.00039 -0.00189 -0.00350 -0.00560 2.17793 A7 2.08113 0.00024 0.00031 0.00168 0.00205 2.08318 A8 2.09854 -0.00007 0.00106 0.00113 0.00217 2.10071 A9 2.10351 -0.00017 -0.00137 -0.00281 -0.00422 2.09929 A10 2.10421 -0.00020 0.00019 -0.00138 -0.00112 2.10309 A11 2.08901 0.00007 -0.00087 -0.00051 -0.00142 2.08758 A12 2.08997 0.00012 0.00068 0.00189 0.00254 2.09250 A13 2.10311 -0.00017 0.00010 -0.00152 -0.00132 2.10179 A14 2.09044 0.00012 0.00070 0.00210 0.00275 2.09318 A15 2.08963 0.00005 -0.00080 -0.00058 -0.00142 2.08821 A16 2.07914 0.00031 0.00041 0.00173 0.00226 2.08140 A17 2.09996 0.00001 0.00075 0.00103 0.00171 2.10167 A18 2.10409 -0.00032 -0.00116 -0.00276 -0.00398 2.10011 A19 1.95002 0.00361 0.00368 0.01448 0.01752 1.96754 A20 1.93131 -0.00143 -0.00537 -0.00362 -0.01071 1.92060 A21 2.00761 -0.00494 -0.00313 -0.01438 -0.01610 1.99151 A22 1.88144 -0.00115 -0.00015 -0.00180 -0.00060 1.88084 A23 1.76631 0.00043 0.00651 0.01159 0.01797 1.78428 A24 1.91767 0.00387 -0.00029 -0.00447 -0.00539 1.91228 A25 1.98695 -0.00153 -0.00130 -0.00859 -0.00903 1.97792 A26 1.89119 -0.00232 -0.00231 -0.00054 -0.00449 1.88670 A27 1.96280 0.00160 -0.00181 0.00538 0.00363 1.96643 A28 1.85737 0.00094 -0.00060 -0.00432 -0.00422 1.85315 A29 1.80902 -0.00013 0.00173 0.00083 0.00235 1.81137 A30 1.95421 0.00157 0.00470 0.00689 0.01181 1.96602 A31 1.58066 0.00199 0.00605 0.00150 0.00968 1.59034 A32 1.61327 0.01368 0.00537 0.02691 0.03751 1.65078 A33 2.56256 0.00059 -0.02233 -0.04070 -0.06356 2.49900 A34 3.06190 -0.02423 -0.01158 -0.03514 -0.04913 3.01277 A35 1.42725 0.00306 -0.00832 -0.00192 -0.01183 1.41541 A36 1.70190 -0.00662 0.00307 -0.00745 -0.00903 1.69288 D1 0.02996 0.00060 0.00005 -0.00260 -0.00277 0.02719 D2 -3.09866 0.00075 -0.00319 -0.01045 -0.01405 -3.11271 D3 -3.06733 -0.00161 -0.00653 -0.01197 -0.01809 -3.08542 D4 0.08723 -0.00146 -0.00977 -0.01981 -0.02937 0.05786 D5 -0.01329 -0.00083 -0.00038 0.00175 0.00165 -0.01164 D6 3.13045 -0.00078 -0.00034 0.00366 0.00360 3.13405 D7 3.07894 0.00166 0.00699 0.01239 0.01889 3.09783 D8 -0.06051 0.00171 0.00704 0.01429 0.02084 -0.03967 D9 2.15936 0.00389 0.00217 0.00828 0.00916 2.16852 D10 0.06278 0.00389 0.00354 0.00335 0.00561 0.06840 D11 -2.12303 0.00374 0.01103 0.02384 0.03377 -2.08926 D12 -0.93551 0.00154 -0.00475 -0.00171 -0.00707 -0.94258 D13 -3.03209 0.00155 -0.00339 -0.00663 -0.01061 -3.04270 D14 1.06528 0.00139 0.00410 0.01385 0.01754 1.08282 D15 -0.02325 -0.00003 -0.00032 0.00053 0.00023 -0.02302 D16 3.11531 0.00005 -0.00094 0.00049 -0.00044 3.11487 D17 3.10395 -0.00019 0.00332 0.00930 0.01276 3.11671 D18 -0.04068 -0.00011 0.00270 0.00925 0.01209 -0.02859 D19 -2.25176 0.00013 0.01415 0.03736 0.05179 -2.19996 D20 -0.18909 -0.00121 0.01100 0.02631 0.03809 -0.15100 D21 1.98053 0.00022 0.01410 0.03842 0.05246 2.03298 D22 0.90355 0.00029 0.01070 0.02904 0.03986 0.94342 D23 2.96622 -0.00105 0.00756 0.01799 0.02616 2.99238 D24 -1.14735 0.00038 0.01066 0.03010 0.04052 -1.10683 D25 0.00041 -0.00030 0.00094 0.00229 0.00333 0.00374 D26 3.14079 -0.00001 0.00000 0.00110 0.00113 -3.14127 D27 -3.13814 -0.00039 0.00155 0.00233 0.00399 -3.13415 D28 0.00224 -0.00010 0.00061 0.00114 0.00178 0.00403 D29 0.01625 0.00007 -0.00128 -0.00316 -0.00447 0.01178 D30 -3.13029 0.00030 -0.00104 -0.00342 -0.00457 -3.13487 D31 -3.12414 -0.00022 -0.00034 -0.00198 -0.00225 -3.12639 D32 0.01251 0.00001 -0.00010 -0.00223 -0.00235 0.01015 D33 -0.00965 0.00050 0.00100 0.00107 0.00192 -0.00773 D34 3.12979 0.00045 0.00096 -0.00084 -0.00002 3.12977 D35 3.13689 0.00027 0.00076 0.00132 0.00201 3.13889 D36 -0.00686 0.00022 0.00072 -0.00059 0.00007 -0.00679 D37 -0.14203 -0.00389 0.00205 0.01011 0.01349 -0.12854 D38 3.05967 0.01460 0.00785 0.03200 0.03523 3.09491 D39 1.17985 0.00473 0.00497 0.02430 0.02808 1.20793 D40 -2.27917 -0.00673 0.00093 -0.00436 -0.00109 -2.28026 D41 0.92254 0.01176 0.00673 0.01752 0.02066 0.94319 D42 -0.95729 0.00190 0.00386 0.00983 0.01350 -0.94378 D43 2.09372 -0.00848 -0.00641 -0.01484 -0.01913 2.07459 D44 -0.98776 0.01002 -0.00061 0.00704 0.00262 -0.98514 D45 -2.86758 0.00015 -0.00349 -0.00065 -0.00454 -2.87212 D46 0.18429 0.00302 -0.00700 -0.02009 -0.02819 0.15611 D47 2.47185 -0.00080 0.07094 0.06886 0.13854 2.61039 D48 -2.39177 0.00355 0.01580 0.02188 0.03735 -2.35442 D49 2.32768 0.00043 -0.01024 -0.03319 -0.04386 2.28383 D50 -1.66795 -0.00339 0.06771 0.05576 0.12288 -1.54507 D51 -0.24838 0.00096 0.01257 0.00878 0.02168 -0.22670 D52 -1.99044 0.00157 -0.00625 -0.03126 -0.03768 -2.02812 D53 0.29712 -0.00225 0.07170 0.05769 0.12905 0.42617 D54 1.71669 0.00210 0.01656 0.01071 0.02785 1.74454 Item Value Threshold Converged? Maximum Force 0.024229 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.124091 0.001800 NO RMS Displacement 0.028201 0.001200 NO Predicted change in Energy=-1.273616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.218928 -0.339986 -0.029980 2 6 0 -2.807526 -0.373456 0.003223 3 6 0 -2.078585 0.820113 0.025592 4 6 0 -2.761972 2.043725 -0.013410 5 6 0 -4.159085 2.074962 -0.069620 6 6 0 -4.896404 0.882267 -0.073517 7 6 0 -4.867908 -1.664628 0.024303 8 6 0 -2.212480 -1.723207 0.009199 9 1 0 -0.991477 0.799990 0.076293 10 1 0 -2.197933 2.976465 0.003520 11 1 0 -4.680692 3.031416 -0.105964 12 1 0 -5.984274 0.908612 -0.106206 13 1 0 -5.593486 -1.753357 0.861349 14 1 0 -1.505075 -1.888605 0.850394 15 16 0 -3.603500 -2.975711 0.238473 16 8 0 -4.587634 -4.077574 0.315534 17 8 0 -2.620006 -3.541802 1.210741 18 1 0 -5.493704 -1.895315 -0.852479 19 1 0 -1.608109 -1.922385 -0.883280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412189 0.000000 3 C 2.435156 1.398736 0.000000 4 C 2.793756 2.417667 1.402057 0.000000 5 C 2.416014 2.797636 2.431499 1.398592 0.000000 6 C 1.398132 2.438471 2.820246 2.430719 1.402203 7 C 1.476076 2.431613 3.735540 4.264771 3.807333 8 C 2.437348 1.475108 2.546895 3.806865 4.268672 9 H 3.424511 2.163411 1.088476 2.165543 3.417687 10 H 3.883862 3.404933 2.159764 1.090151 2.159670 11 H 3.403726 3.887651 3.417328 2.159998 1.090046 12 H 2.163621 3.427448 3.908914 3.417649 2.166339 13 H 2.163677 3.225226 4.435737 4.816690 4.192879 14 H 3.246271 2.170198 2.889008 4.217721 4.857989 15 S 2.719902 2.731419 4.096213 5.095719 5.090471 16 O 3.771590 4.121506 5.510602 6.396213 6.179457 17 O 3.787818 3.395834 4.552364 5.719861 5.962896 18 H 2.172696 3.203721 4.450572 4.866459 4.261123 19 H 3.169934 2.150272 2.927233 4.221148 4.811268 6 7 8 9 10 6 C 0.000000 7 C 2.548932 0.000000 8 C 3.741494 2.656117 0.000000 9 H 3.908666 4.593883 2.803903 0.000000 10 H 3.416627 5.354338 4.699697 2.489554 0.000000 11 H 2.160191 4.701580 5.358337 4.315414 2.485779 12 H 1.088680 2.808001 4.600676 4.997313 4.315603 13 H 2.882085 1.111298 3.486871 5.321126 5.885309 14 H 4.475764 3.470049 1.111480 2.844566 4.986598 15 S 4.080801 1.833995 1.885807 4.594005 6.120393 16 O 4.984649 2.446564 3.358309 6.064669 7.454360 17 O 5.138453 3.159823 2.217447 4.773912 6.642540 18 H 2.945931 1.101627 3.396842 5.328915 5.943826 19 H 4.397120 3.393587 1.096109 2.951667 5.013285 11 12 13 14 15 11 H 0.000000 12 H 2.491109 0.000000 13 H 4.966180 2.859189 0.000000 14 H 5.933446 5.366818 4.090662 0.000000 15 S 6.112656 4.568901 2.417058 2.441236 0.000000 16 O 7.122083 5.195240 2.590682 3.818354 1.479378 17 O 7.013369 5.732263 3.487433 2.026322 1.494330 18 H 5.048857 2.942718 1.722589 4.336932 2.435221 19 H 5.880912 5.269649 4.353795 1.737062 2.519804 16 17 18 19 16 O 0.000000 17 O 2.227107 0.000000 18 H 2.635805 3.902042 0.000000 19 H 3.867759 2.833968 3.885811 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763016 0.719035 -0.053605 2 6 0 0.781829 -0.689396 -0.154833 3 6 0 1.994292 -1.381827 -0.071569 4 6 0 3.187442 -0.662300 0.084754 5 6 0 3.169376 0.734060 0.161647 6 6 0 1.955523 1.433077 0.097537 7 6 0 -0.584559 1.320703 -0.082499 8 6 0 -0.536701 -1.321550 -0.349262 9 1 0 2.011779 -2.468897 -0.124056 10 1 0 4.134785 -1.197783 0.149796 11 1 0 4.103126 1.284544 0.276879 12 1 0 1.942307 2.519356 0.168594 13 1 0 -0.788690 1.959557 0.803605 14 1 0 -0.761066 -2.111073 0.400207 15 16 0 -1.860061 0.003695 -0.128563 16 8 0 -3.001816 0.943159 -0.079935 17 8 0 -2.485438 -1.084855 0.681983 18 1 0 -0.746879 2.020843 -0.917386 19 1 0 -0.617660 -1.842919 -1.310031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6359725 0.6569672 0.5416902 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 338.3918532945 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001725 -0.000529 -0.001640 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105772021168E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033080 0.002307584 0.000750897 2 6 0.001174141 0.001895100 -0.001153542 3 6 -0.002162514 -0.000400830 -0.000557590 4 6 -0.000130075 -0.001388939 0.000253776 5 6 -0.000082642 -0.001446543 -0.000148739 6 6 0.001970955 -0.000868010 0.000156934 7 6 0.005151528 -0.011642196 0.004659568 8 6 -0.009107222 0.004535812 -0.036723228 9 1 -0.000336851 -0.000154279 -0.000266501 10 1 -0.000264987 -0.000496193 -0.000075966 11 1 0.000280265 -0.000578557 0.000075458 12 1 0.000599303 -0.000039006 0.000101904 13 1 -0.000349578 0.001837196 0.000376790 14 1 0.000934698 0.001052911 0.001810460 15 16 0.015973940 -0.005515581 0.074652779 16 8 -0.000692083 0.011164590 -0.042454118 17 8 -0.012385258 -0.001474588 0.002043050 18 1 -0.000710876 0.001394501 -0.002267875 19 1 0.001170336 -0.000182975 -0.001234055 ------------------------------------------------------------------- Cartesian Forces: Max 0.074652779 RMS 0.012997765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019349939 RMS 0.003540225 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.68D-03 DEPred=-1.27D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.0363D+00 8.8007D-01 Trust test= 1.32D+00 RLast= 2.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01526 0.01637 0.01858 0.02085 Eigenvalues --- 0.02125 0.02133 0.02187 0.02210 0.02243 Eigenvalues --- 0.03464 0.04871 0.05541 0.07115 0.07758 Eigenvalues --- 0.07992 0.09923 0.10482 0.10978 0.11779 Eigenvalues --- 0.13425 0.15996 0.16000 0.16010 0.16021 Eigenvalues --- 0.21999 0.22609 0.22981 0.24228 0.24645 Eigenvalues --- 0.33487 0.33654 0.33769 0.33802 0.34928 Eigenvalues --- 0.35307 0.35648 0.37183 0.37351 0.37771 Eigenvalues --- 0.39353 0.41941 0.45005 0.46411 0.47600 Eigenvalues --- 0.48208 0.53245 0.83163 0.96002 2.20013 Eigenvalues --- 2.66760 RFO step: Lambda=-4.07972446D-03 EMin= 6.27566686D-03 Quartic linear search produced a step of 0.35827. Iteration 1 RMS(Cart)= 0.06759650 RMS(Int)= 0.01502494 Iteration 2 RMS(Cart)= 0.00785852 RMS(Int)= 0.00355398 Iteration 3 RMS(Cart)= 0.00041793 RMS(Int)= 0.00353600 Iteration 4 RMS(Cart)= 0.00000773 RMS(Int)= 0.00353599 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00353599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66865 0.00017 -0.00008 0.01899 0.02225 2.69090 R2 2.64209 -0.00321 -0.00040 0.00237 0.00202 2.64411 R3 2.78938 0.00012 0.00121 0.00709 0.01033 2.79971 R4 2.64323 -0.00298 -0.00032 0.00310 0.00274 2.64597 R5 2.78755 -0.00048 -0.00017 0.01145 0.01210 2.79965 R6 2.64950 -0.00217 0.00170 0.00518 0.00682 2.65633 R7 2.05692 -0.00035 0.00008 0.00096 0.00104 2.05796 R8 2.64296 -0.00132 -0.00165 0.00064 -0.00103 2.64192 R9 2.06009 -0.00056 0.00021 0.00170 0.00191 2.06200 R10 2.64978 -0.00224 0.00173 0.00524 0.00701 2.65679 R11 2.05989 -0.00064 0.00021 0.00191 0.00212 2.06201 R12 2.05731 -0.00060 0.00028 0.00210 0.00238 2.05969 R13 2.10005 0.00037 -0.00214 -0.00859 -0.01073 2.08932 R14 3.46575 -0.00949 0.00307 0.02768 0.02836 3.49410 R15 2.08177 0.00192 -0.00079 -0.00464 -0.00543 2.07634 R16 2.10039 0.00181 0.00013 0.00638 0.00650 2.10690 R17 3.56366 0.00145 -0.00062 -0.02219 -0.02522 3.53844 R18 2.07135 0.00168 -0.00055 -0.00468 -0.00523 2.06611 R19 2.79562 -0.01007 0.00347 0.02295 0.02642 2.82204 R20 2.82388 -0.00626 0.00134 0.01055 0.01189 2.83576 A1 2.10104 -0.00014 -0.00035 -0.00273 -0.00383 2.09721 A2 2.00125 0.00080 0.00197 0.01007 0.01368 2.01493 A3 2.18049 -0.00061 -0.00143 -0.00686 -0.00948 2.17101 A4 2.09555 0.00003 -0.00030 -0.00279 -0.00332 2.09224 A5 2.00970 -0.00019 0.00233 0.01716 0.02001 2.02971 A6 2.17793 0.00016 -0.00201 -0.01434 -0.01693 2.16100 A7 2.08318 -0.00010 0.00073 0.00179 0.00269 2.08587 A8 2.10071 -0.00011 0.00078 0.00373 0.00442 2.10513 A9 2.09929 0.00021 -0.00151 -0.00553 -0.00714 2.09216 A10 2.10309 0.00004 -0.00040 0.00099 0.00078 2.10387 A11 2.08758 -0.00005 -0.00051 -0.00507 -0.00567 2.08191 A12 2.09250 0.00001 0.00091 0.00407 0.00488 2.09738 A13 2.10179 0.00013 -0.00047 0.00045 0.00025 2.10203 A14 2.09318 -0.00003 0.00098 0.00432 0.00516 2.09835 A15 2.08821 -0.00010 -0.00051 -0.00477 -0.00542 2.08279 A16 2.08140 0.00004 0.00081 0.00225 0.00341 2.08481 A17 2.10167 -0.00005 0.00061 0.00152 0.00197 2.10364 A18 2.10011 0.00001 -0.00143 -0.00378 -0.00538 2.09473 A19 1.96754 0.00205 0.00628 0.03134 0.03452 2.00205 A20 1.92060 -0.00091 -0.00384 -0.03435 -0.04312 1.87748 A21 1.99151 -0.00385 -0.00577 -0.01436 -0.01560 1.97591 A22 1.88084 -0.00042 -0.00022 -0.00458 0.00007 1.88091 A23 1.78428 0.00019 0.00644 0.02931 0.03513 1.81941 A24 1.91228 0.00325 -0.00193 -0.00288 -0.00761 1.90467 A25 1.97792 -0.00079 -0.00323 -0.01527 -0.01575 1.96217 A26 1.88670 -0.00313 -0.00161 -0.02249 -0.02913 1.85757 A27 1.96643 0.00171 0.00130 0.01625 0.01740 1.98383 A28 1.85315 0.00124 -0.00151 -0.01031 -0.01043 1.84272 A29 1.81137 -0.00032 0.00084 0.00522 0.00554 1.81690 A30 1.96602 0.00146 0.00423 0.02672 0.03195 1.99797 A31 1.59034 0.00289 0.00347 0.03640 0.04644 1.63678 A32 1.65078 0.01154 0.01344 0.04584 0.06925 1.72003 A33 2.49900 -0.00112 -0.02277 -0.19274 -0.21705 2.28195 A34 3.01277 -0.01935 -0.01760 -0.09136 -0.11479 2.89798 A35 1.41541 0.00254 -0.00424 -0.01993 -0.01451 1.40091 A36 1.69288 -0.00663 -0.00323 0.00295 -0.01044 1.68244 D1 0.02719 0.00038 -0.00099 0.00140 -0.00048 0.02671 D2 -3.11271 0.00061 -0.00503 -0.01840 -0.02494 -3.13765 D3 -3.08542 -0.00137 -0.00648 -0.01551 -0.02072 -3.10614 D4 0.05786 -0.00114 -0.01052 -0.03531 -0.04518 0.01268 D5 -0.01164 -0.00062 0.00059 0.00108 0.00270 -0.00894 D6 3.13405 -0.00062 0.00129 0.00201 0.00429 3.13834 D7 3.09783 0.00136 0.00677 0.02013 0.02526 3.12309 D8 -0.03967 0.00136 0.00747 0.02106 0.02686 -0.01281 D9 2.16852 0.00345 0.00328 -0.00262 -0.00401 2.16451 D10 0.06840 0.00325 0.00201 0.00629 0.00394 0.07234 D11 -2.08926 0.00250 0.01210 0.04744 0.05582 -2.03344 D12 -0.94258 0.00159 -0.00253 -0.02051 -0.02535 -0.96793 D13 -3.04270 0.00139 -0.00380 -0.01160 -0.01740 -3.06010 D14 1.08282 0.00065 0.00629 0.02955 0.03448 1.11731 D15 -0.02302 0.00009 0.00008 -0.00445 -0.00415 -0.02717 D16 3.11487 0.00014 -0.00016 -0.00808 -0.00808 3.10679 D17 3.11671 -0.00017 0.00457 0.01741 0.02229 3.13900 D18 -0.02859 -0.00011 0.00433 0.01379 0.01836 -0.01023 D19 -2.19996 0.00004 0.01856 0.08225 0.10125 -2.09872 D20 -0.15100 -0.00094 0.01365 0.04570 0.06162 -0.08938 D21 2.03298 -0.00019 0.01879 0.07470 0.09298 2.12596 D22 0.94342 0.00029 0.01428 0.06136 0.07569 1.01911 D23 2.99238 -0.00070 0.00937 0.02482 0.03607 3.02845 D24 -1.10683 0.00005 0.01452 0.05381 0.06743 -1.03940 D25 0.00374 -0.00030 0.00119 0.00503 0.00654 0.01028 D26 -3.14127 -0.00002 0.00040 0.00276 0.00319 -3.13808 D27 -3.13415 -0.00035 0.00143 0.00864 0.01041 -3.12374 D28 0.00403 -0.00007 0.00064 0.00636 0.00706 0.01109 D29 0.01178 0.00006 -0.00160 -0.00249 -0.00423 0.00755 D30 -3.13487 0.00028 -0.00164 -0.00318 -0.00521 -3.14007 D31 -3.12639 -0.00021 -0.00081 -0.00019 -0.00082 -3.12721 D32 0.01015 0.00000 -0.00084 -0.00088 -0.00181 0.00835 D33 -0.00773 0.00040 0.00069 -0.00054 -0.00037 -0.00810 D34 3.12977 0.00040 -0.00001 -0.00146 -0.00194 3.12783 D35 3.13889 0.00019 0.00072 0.00012 0.00058 3.13947 D36 -0.00679 0.00019 0.00002 -0.00080 -0.00099 -0.00778 D37 -0.12854 -0.00331 0.00483 0.01504 0.02463 -0.10391 D38 3.09491 0.00964 0.01262 0.05897 0.05723 -3.13105 D39 1.20793 0.00529 0.01006 0.08867 0.09145 1.29938 D40 -2.28026 -0.00500 -0.00039 0.00074 0.00885 -2.27140 D41 0.94319 0.00795 0.00740 0.04467 0.04145 0.98465 D42 -0.94378 0.00360 0.00484 0.07438 0.07567 -0.86811 D43 2.07459 -0.00656 -0.00685 -0.02968 -0.02843 2.04617 D44 -0.98514 0.00639 0.00094 0.01425 0.00417 -0.98097 D45 -2.87212 0.00204 -0.00163 0.04395 0.03839 -2.83372 D46 0.15611 0.00260 -0.01010 -0.03314 -0.04700 0.10911 D47 2.61039 -0.00358 0.04964 0.10927 0.15304 2.76343 D48 -2.35442 0.00490 0.01338 0.17013 0.18205 -2.17237 D49 2.28383 0.00066 -0.01571 -0.06934 -0.08598 2.19785 D50 -1.54507 -0.00553 0.04402 0.07308 0.11406 -1.43101 D51 -0.22670 0.00296 0.00777 0.13393 0.14307 -0.08363 D52 -2.02812 0.00171 -0.01350 -0.05593 -0.06964 -2.09776 D53 0.42617 -0.00448 0.04623 0.08649 0.13040 0.55657 D54 1.74454 0.00401 0.00998 0.14734 0.15941 1.90395 Item Value Threshold Converged? Maximum Force 0.019350 0.000450 NO RMS Force 0.003540 0.000300 NO Maximum Displacement 0.338238 0.001800 NO RMS Displacement 0.068557 0.001200 NO Predicted change in Energy=-5.370975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.231681 -0.346940 -0.013940 2 6 0 -2.808365 -0.389279 -0.021267 3 6 0 -2.075060 0.803512 -0.015420 4 6 0 -2.754287 2.034018 -0.035569 5 6 0 -4.151696 2.074039 -0.048924 6 6 0 -4.898519 0.882988 -0.033236 7 6 0 -4.907550 -1.664718 0.026358 8 6 0 -2.191782 -1.736283 -0.004721 9 1 0 -0.986527 0.785206 0.011700 10 1 0 -2.179089 2.961263 -0.034271 11 1 0 -4.673658 3.032116 -0.065980 12 1 0 -5.987747 0.922345 -0.030813 13 1 0 -5.613436 -1.796568 0.867037 14 1 0 -1.537751 -1.893745 0.884379 15 16 0 -3.596971 -2.959737 0.181624 16 8 0 -4.476764 -4.166405 0.187612 17 8 0 -2.752380 -3.362814 1.354680 18 1 0 -5.511550 -1.869161 -0.868428 19 1 0 -1.533964 -1.928314 -0.856655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423965 0.000000 3 C 2.444290 1.400185 0.000000 4 C 2.802163 2.423942 1.405667 0.000000 5 C 2.422552 2.805929 2.434704 1.398046 0.000000 6 C 1.399202 2.446947 2.824634 2.433641 1.405913 7 C 1.481541 2.456745 3.757247 4.280306 3.815139 8 C 2.468106 1.481509 2.542497 3.812155 4.285063 9 H 3.437068 2.167854 1.089024 2.164888 3.418050 10 H 3.893295 3.409147 2.160339 1.091163 2.162998 11 H 3.408235 3.897083 3.423733 2.163588 1.091167 12 H 2.166826 3.439320 3.914522 3.419226 2.167443 13 H 2.187873 3.261591 4.478756 4.864445 4.237602 14 H 3.233704 2.167503 2.893705 4.213500 4.842218 15 S 2.695888 2.696353 4.064121 5.069011 5.069494 16 O 3.832624 4.134474 5.523539 6.439098 6.253380 17 O 3.627251 3.276931 4.437816 5.573023 5.786844 18 H 2.164573 3.196083 4.436245 4.850872 4.250837 19 H 3.238609 2.165779 2.909180 4.226516 4.850132 6 7 8 9 10 6 C 0.000000 7 C 2.548419 0.000000 8 C 3.766672 2.716889 0.000000 9 H 3.913472 4.623501 2.794783 0.000000 10 H 3.422649 5.371022 4.697655 2.481842 0.000000 11 H 2.161107 4.703560 5.375973 4.318515 2.495777 12 H 1.089942 2.804102 4.634472 5.003281 4.320078 13 H 2.915754 1.105622 3.531475 5.367071 5.936670 14 H 4.455000 3.484853 1.114921 2.870922 4.982602 15 S 4.062847 1.849000 1.872464 4.568138 6.092227 16 O 5.071787 2.543623 3.341202 6.060623 7.492142 17 O 4.955710 3.048398 2.192680 4.704030 6.500138 18 H 2.940693 1.098752 3.432857 5.319410 5.927403 19 H 4.461128 3.497182 1.093340 2.901192 5.000046 11 12 13 14 15 11 H 0.000000 12 H 2.485800 0.000000 13 H 5.006985 2.887686 0.000000 14 H 5.916181 5.345129 4.076881 0.000000 15 S 6.092853 4.564154 2.426702 2.422930 0.000000 16 O 7.205677 5.312829 2.714732 3.779983 1.493359 17 O 6.826765 5.545249 3.297964 1.963332 1.500622 18 H 5.036715 2.953112 1.739968 4.343273 2.440815 19 H 5.923572 5.352051 4.430639 1.741381 2.529398 16 17 18 19 16 O 0.000000 17 O 2.231884 0.000000 18 H 2.731910 3.845287 0.000000 19 H 3.841825 2.903848 3.978044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741639 0.732229 -0.034510 2 6 0 0.764681 -0.684450 -0.176512 3 6 0 1.983260 -1.371574 -0.117835 4 6 0 3.177918 -0.649724 0.048375 5 6 0 3.155748 0.743080 0.167278 6 6 0 1.936200 1.441653 0.131351 7 6 0 -0.603082 1.353308 -0.065323 8 6 0 -0.548294 -1.347829 -0.352280 9 1 0 2.011706 -2.457657 -0.192600 10 1 0 4.125758 -1.188685 0.090300 11 1 0 4.086358 1.298395 0.294704 12 1 0 1.925792 2.526357 0.237566 13 1 0 -0.847566 1.970296 0.818958 14 1 0 -0.761375 -2.089187 0.452726 15 16 0 -1.846392 -0.011838 -0.162049 16 8 0 -3.086548 0.819376 -0.196969 17 8 0 -2.322562 -0.978767 0.882067 18 1 0 -0.747015 2.032426 -0.916991 19 1 0 -0.626920 -1.927572 -1.275918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6173061 0.6599364 0.5500846 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 338.4445013869 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.008884 -0.002621 -0.004538 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674744567328E-02 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003857169 0.002562916 0.000856750 2 6 -0.003847450 0.003247127 -0.000052527 3 6 -0.005500191 -0.000858974 -0.000722856 4 6 -0.000579642 -0.003168721 0.000343536 5 6 0.000130063 -0.003420219 -0.000073635 6 6 0.004773147 -0.001537603 0.000119651 7 6 0.019289626 -0.016585241 -0.000909292 8 6 -0.009597470 0.009512734 -0.046992010 9 1 -0.000765061 -0.000658764 -0.000405111 10 1 -0.000930821 -0.000787984 -0.000063614 11 1 0.000952274 -0.000969006 0.000067253 12 1 0.001282317 -0.000461958 0.000068959 13 1 -0.000544664 0.002949580 0.001235224 14 1 0.002279426 0.001179738 0.002417276 15 16 0.000036727 -0.012912221 0.094467703 16 8 0.008116991 0.022945440 -0.050994718 17 8 -0.016905240 -0.002616088 0.004800651 18 1 -0.003130360 0.001245833 -0.001841459 19 1 0.001083158 0.000333411 -0.002321782 ------------------------------------------------------------------- Cartesian Forces: Max 0.094467703 RMS 0.016657229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023526949 RMS 0.005136896 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.83D-03 DEPred=-5.37D-04 R= 7.13D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 4.0363D+00 1.6252D+00 Trust test= 7.13D+00 RLast= 5.42D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.01300 0.01627 0.01773 0.02085 Eigenvalues --- 0.02125 0.02134 0.02188 0.02211 0.02242 Eigenvalues --- 0.02967 0.05332 0.06303 0.07510 0.07860 Eigenvalues --- 0.08317 0.09718 0.09970 0.10456 0.12835 Eigenvalues --- 0.14816 0.15992 0.16000 0.16020 0.16075 Eigenvalues --- 0.20743 0.22000 0.22643 0.24066 0.24693 Eigenvalues --- 0.32461 0.33654 0.33727 0.33802 0.33913 Eigenvalues --- 0.34843 0.35533 0.36666 0.37217 0.37404 Eigenvalues --- 0.37867 0.41026 0.41955 0.45537 0.46464 Eigenvalues --- 0.47669 0.51079 0.69807 1.11914 2.12645 Eigenvalues --- 2.69579 RFO step: Lambda=-1.00366116D-02 EMin= 2.58529430D-03 Quartic linear search produced a step of 0.38836. Iteration 1 RMS(Cart)= 0.10650083 RMS(Int)= 0.02215548 Iteration 2 RMS(Cart)= 0.02783869 RMS(Int)= 0.00784036 Iteration 3 RMS(Cart)= 0.00136919 RMS(Int)= 0.00775661 Iteration 4 RMS(Cart)= 0.00001871 RMS(Int)= 0.00775659 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00775659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69090 -0.00864 0.00864 0.02198 0.03301 2.72392 R2 2.64411 -0.00676 0.00079 -0.00239 -0.00160 2.64251 R3 2.79971 -0.00274 0.00401 0.01965 0.02614 2.82585 R4 2.64597 -0.00673 0.00106 -0.00291 -0.00198 2.64398 R5 2.79965 -0.00408 0.00470 0.01118 0.01677 2.81642 R6 2.65633 -0.00502 0.00265 0.01083 0.01348 2.66981 R7 2.05796 -0.00076 0.00040 0.00118 0.00158 2.05954 R8 2.64192 -0.00427 -0.00040 -0.00526 -0.00553 2.63640 R9 2.06200 -0.00116 0.00074 0.00183 0.00257 2.06457 R10 2.65679 -0.00519 0.00272 0.01176 0.01462 2.67141 R11 2.06201 -0.00131 0.00082 0.00193 0.00276 2.06476 R12 2.05969 -0.00130 0.00093 0.00225 0.00318 2.06287 R13 2.08932 0.00094 -0.00417 -0.00530 -0.00946 2.07986 R14 3.49410 -0.01968 0.01101 -0.00419 0.00480 3.49891 R15 2.07634 0.00299 -0.00211 0.00524 0.00313 2.07947 R16 2.10690 0.00310 0.00253 0.01400 0.01652 2.12342 R17 3.53844 0.00543 -0.00979 -0.03564 -0.04811 3.49034 R18 2.06611 0.00240 -0.00203 0.00124 -0.00079 2.06532 R19 2.82204 -0.02353 0.01026 0.01549 0.02575 2.84779 R20 2.83576 -0.00506 0.00462 0.00317 0.00778 2.84355 A1 2.09721 0.00021 -0.00149 -0.00507 -0.00719 2.09002 A2 2.01493 0.00156 0.00531 0.01860 0.02458 2.03951 A3 2.17101 -0.00175 -0.00368 -0.01328 -0.01765 2.15336 A4 2.09224 0.00094 -0.00129 -0.00392 -0.00503 2.08720 A5 2.02971 -0.00111 0.00777 0.01958 0.02556 2.05527 A6 2.16100 0.00019 -0.00658 -0.01654 -0.02278 2.13822 A7 2.08587 0.00000 0.00105 0.00591 0.00684 2.09271 A8 2.10513 -0.00069 0.00172 0.00159 0.00337 2.10850 A9 2.09216 0.00069 -0.00277 -0.00752 -0.01024 2.08192 A10 2.10387 -0.00085 0.00030 -0.00138 -0.00094 2.10293 A11 2.08191 0.00081 -0.00220 -0.00321 -0.00550 2.07641 A12 2.09738 0.00004 0.00190 0.00455 0.00637 2.10375 A13 2.10203 -0.00060 0.00010 -0.00186 -0.00149 2.10055 A14 2.09835 -0.00008 0.00201 0.00475 0.00661 2.10495 A15 2.08279 0.00068 -0.00210 -0.00288 -0.00513 2.07766 A16 2.08481 0.00031 0.00132 0.00630 0.00776 2.09257 A17 2.10364 -0.00059 0.00076 0.00118 0.00188 2.10551 A18 2.09473 0.00028 -0.00209 -0.00748 -0.00965 2.08508 A19 2.00205 0.00011 0.01340 0.03696 0.04279 2.04484 A20 1.87748 0.00188 -0.01674 -0.05430 -0.07684 1.80064 A21 1.97591 -0.00405 -0.00606 -0.05152 -0.04876 1.92715 A22 1.88091 -0.00125 0.00003 0.01946 0.02733 1.90824 A23 1.81941 0.00012 0.01364 0.03897 0.05181 1.87122 A24 1.90467 0.00340 -0.00296 0.01596 0.00404 1.90871 A25 1.96217 -0.00027 -0.00612 -0.03172 -0.02983 1.93234 A26 1.85757 -0.00289 -0.01131 -0.03973 -0.05919 1.79838 A27 1.98383 0.00051 0.00676 0.02237 0.02617 2.01000 A28 1.84272 0.00103 -0.00405 0.00887 0.00347 1.84619 A29 1.81690 -0.00028 0.00215 0.00759 0.00855 1.82545 A30 1.99797 0.00208 0.01241 0.03209 0.04859 2.04656 A31 1.63678 -0.00007 0.01804 0.06644 0.09154 1.72832 A32 1.72003 0.01316 0.02689 0.13372 0.18010 1.90013 A33 2.28195 -0.00367 -0.08429 -0.26934 -0.35287 1.92908 A34 2.89798 -0.01673 -0.04458 -0.21409 -0.27016 2.62782 A35 1.40091 0.00839 -0.00563 -0.02087 0.01045 1.41136 A36 1.68244 -0.00803 -0.00406 0.00945 0.01921 1.70165 D1 0.02671 -0.00001 -0.00018 -0.00077 -0.00341 0.02331 D2 -3.13765 0.00086 -0.00969 -0.04250 -0.05455 3.09098 D3 -3.10614 -0.00187 -0.00805 -0.03039 -0.03747 3.13957 D4 0.01268 -0.00101 -0.01755 -0.07212 -0.08862 -0.07594 D5 -0.00894 -0.00049 0.00105 0.00217 0.00537 -0.00357 D6 3.13834 -0.00056 0.00167 0.00333 0.00695 -3.13790 D7 3.12309 0.00157 0.00981 0.03475 0.04199 -3.11810 D8 -0.01281 0.00150 0.01043 0.03591 0.04357 0.03075 D9 2.16451 0.00406 -0.00156 0.01130 0.00199 2.16650 D10 0.07234 0.00423 0.00153 0.00205 -0.00277 0.06956 D11 -2.03344 0.00118 0.02168 0.05137 0.06500 -1.96844 D12 -0.96793 0.00209 -0.00984 -0.01979 -0.03350 -1.00142 D13 -3.06010 0.00226 -0.00676 -0.02904 -0.03826 -3.09836 D14 1.11731 -0.00078 0.01339 0.02028 0.02951 1.14682 D15 -0.02717 0.00049 -0.00161 -0.00469 -0.00500 -0.03217 D16 3.10679 0.00049 -0.00314 -0.00681 -0.00887 3.09792 D17 3.13900 -0.00042 0.00866 0.03983 0.04800 -3.09619 D18 -0.01023 -0.00042 0.00713 0.03771 0.04413 0.03390 D19 -2.09872 -0.00137 0.03932 0.13143 0.16858 -1.93014 D20 -0.08938 -0.00200 0.02393 0.10200 0.12632 0.03694 D21 2.12596 -0.00117 0.03611 0.12863 0.16106 2.28703 D22 1.01911 -0.00046 0.02940 0.08809 0.11611 1.13522 D23 3.02845 -0.00109 0.01401 0.05866 0.07386 3.10230 D24 -1.03940 -0.00026 0.02619 0.08529 0.10860 -0.93079 D25 0.01028 -0.00049 0.00254 0.00870 0.01141 0.02169 D26 -3.13808 -0.00015 0.00124 0.00253 0.00357 -3.13451 D27 -3.12374 -0.00048 0.00404 0.01076 0.01516 -3.10858 D28 0.01109 -0.00015 0.00274 0.00459 0.00733 0.01841 D29 0.00755 -0.00004 -0.00164 -0.00721 -0.00929 -0.00174 D30 -3.14007 0.00033 -0.00202 -0.00771 -0.01037 3.13274 D31 -3.12721 -0.00038 -0.00032 -0.00096 -0.00128 -3.12850 D32 0.00835 -0.00002 -0.00070 -0.00146 -0.00236 0.00598 D33 -0.00810 0.00052 -0.00014 0.00178 0.00093 -0.00717 D34 3.12783 0.00059 -0.00075 0.00066 -0.00059 3.12724 D35 3.13947 0.00016 0.00022 0.00226 0.00196 3.14143 D36 -0.00778 0.00023 -0.00038 0.00114 0.00043 -0.00735 D37 -0.10391 -0.00442 0.00957 0.04573 0.06339 -0.04052 D38 -3.13105 0.00670 0.02223 0.12605 0.11533 -3.01572 D39 1.29938 0.00690 0.03552 0.09662 0.11848 1.41786 D40 -2.27140 -0.00494 0.00344 0.02205 0.04266 -2.22874 D41 0.98465 0.00618 0.01610 0.10237 0.09461 1.07926 D42 -0.86811 0.00638 0.02939 0.07294 0.09776 -0.77036 D43 2.04617 -0.00612 -0.01104 -0.04119 -0.03567 2.01050 D44 -0.98097 0.00500 0.00162 0.03913 0.01627 -0.96469 D45 -2.83372 0.00520 0.01491 0.00970 0.01942 -2.81430 D46 0.10911 0.00381 -0.01825 -0.08019 -0.10414 0.00496 D47 2.76343 -0.01071 0.05943 0.01665 0.05855 2.82198 D48 -2.17237 0.00803 0.07070 0.20357 0.26591 -1.90646 D49 2.19785 0.00260 -0.03339 -0.13173 -0.16344 2.03441 D50 -1.43101 -0.01193 0.04430 -0.03489 -0.00075 -1.43176 D51 -0.08363 0.00682 0.05556 0.15203 0.20662 0.12299 D52 -2.09776 0.00395 -0.02705 -0.10078 -0.12455 -2.22231 D53 0.55657 -0.01057 0.05064 -0.00394 0.03814 0.59471 D54 1.90395 0.00817 0.06191 0.18298 0.24550 2.14945 Item Value Threshold Converged? Maximum Force 0.023527 0.000450 NO RMS Force 0.005137 0.000300 NO Maximum Displacement 0.600809 0.001800 NO RMS Displacement 0.125650 0.001200 NO Predicted change in Energy=-9.081160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.245251 -0.364547 0.023684 2 6 0 -2.806988 -0.418394 -0.055243 3 6 0 -2.071902 0.771616 -0.088494 4 6 0 -2.743380 2.014638 -0.084010 5 6 0 -4.136088 2.066597 -0.020556 6 6 0 -4.893480 0.874400 0.037993 7 6 0 -4.969621 -1.672437 0.052964 8 6 0 -2.158540 -1.759218 -0.000945 9 1 0 -0.982338 0.754335 -0.107217 10 1 0 -2.154521 2.934290 -0.117048 11 1 0 -4.656951 3.027009 -0.008662 12 1 0 -5.981760 0.932137 0.100894 13 1 0 -5.648567 -1.851874 0.900422 14 1 0 -1.597213 -1.890483 0.963577 15 16 0 -3.596791 -2.914161 0.093790 16 8 0 -4.183525 -4.294424 -0.053277 17 8 0 -3.070314 -3.072841 1.494464 18 1 0 -5.556099 -1.807166 -0.868336 19 1 0 -1.415448 -1.947955 -0.779835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441434 0.000000 3 C 2.454974 1.399135 0.000000 4 C 2.815624 2.434033 1.412801 0.000000 5 C 2.433996 2.818314 2.437715 1.395120 0.000000 6 C 1.398354 2.456310 2.826281 2.436793 1.413650 7 C 1.495374 2.502262 3.793439 4.309226 3.831522 8 C 2.509996 1.490383 2.533829 3.819807 4.306732 9 H 3.451903 2.169640 1.089862 2.165681 3.416969 10 H 3.908105 3.416142 2.164441 1.092523 2.165366 11 H 3.416606 3.910925 3.431567 2.166178 1.092626 12 H 2.168597 3.453620 3.917732 3.419518 2.169852 13 H 2.224883 3.323061 4.544578 4.935497 4.300025 14 H 3.197497 2.160693 2.901543 4.202512 4.803424 15 S 2.631720 2.621995 3.992927 5.005296 5.011175 16 O 3.931115 4.113207 5.488621 6.471416 6.361283 17 O 3.298261 3.084967 4.275796 5.336751 5.463057 18 H 2.143635 3.185502 4.404305 4.809651 4.212031 19 H 3.340750 2.191112 2.881831 4.236711 4.908667 6 7 8 9 10 6 C 0.000000 7 C 2.548018 0.000000 8 C 3.797019 2.812937 0.000000 9 H 3.915678 4.670471 2.777174 0.000000 10 H 3.430610 5.401447 4.694946 2.475140 0.000000 11 H 2.166068 4.710239 5.399082 4.321753 2.506492 12 H 1.091624 2.794732 4.676620 5.006910 4.324798 13 H 2.957449 1.100614 3.605737 5.438874 6.012568 14 H 4.400756 3.499985 1.123664 2.918857 4.975618 15 S 4.004711 1.851542 1.847006 4.509283 6.027353 16 O 5.218152 2.739352 3.245084 5.978334 7.508345 17 O 4.585406 2.765216 2.189335 4.644599 6.286595 18 H 2.907110 1.100410 3.506860 5.297158 5.883586 19 H 4.553156 3.660821 1.092921 2.818221 4.982152 11 12 13 14 15 11 H 0.000000 12 H 2.481050 0.000000 13 H 5.060952 2.915644 0.000000 14 H 5.872731 5.285419 4.052030 0.000000 15 S 6.035888 4.525720 2.447222 2.408891 0.000000 16 O 7.336860 5.529409 3.003655 3.674498 1.506988 17 O 6.479581 5.143773 2.913938 1.962101 1.504741 18 H 4.991669 2.936729 1.771737 4.362983 2.447450 19 H 5.987681 5.470084 4.555414 1.753803 2.540675 16 17 18 19 16 O 0.000000 17 O 2.264290 0.000000 18 H 2.955458 3.655664 0.000000 19 H 3.700818 3.029255 4.143989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701480 0.740471 -0.021094 2 6 0 0.724805 -0.692178 -0.178266 3 6 0 1.948592 -1.369937 -0.154458 4 6 0 3.152966 -0.644422 -0.016189 5 6 0 3.131201 0.743559 0.123075 6 6 0 1.902182 1.442068 0.125430 7 6 0 -0.638858 1.402450 -0.058807 8 6 0 -0.582633 -1.402383 -0.264627 9 1 0 1.986503 -2.456463 -0.230767 10 1 0 4.100313 -1.188519 -0.006172 11 1 0 4.060999 1.305702 0.238406 12 1 0 1.901210 2.526690 0.248877 13 1 0 -0.916415 2.024652 0.805588 14 1 0 -0.760160 -2.021603 0.656064 15 16 0 -1.810888 -0.025078 -0.188103 16 8 0 -3.202900 0.506122 -0.414247 17 8 0 -2.051104 -0.634924 1.166382 18 1 0 -0.730784 2.032381 -0.956381 19 1 0 -0.673837 -2.108949 -1.093435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6227126 0.6672582 0.5689536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1542608187 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 0.035594 -0.006204 -0.005018 Ang= 4.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405709874303E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008000521 0.002858753 0.000690306 2 6 -0.008765391 0.006569343 0.003779701 3 6 -0.008924934 0.000591885 -0.001007197 4 6 -0.000366300 -0.006187083 0.000650796 5 6 -0.000543735 -0.007089184 0.000048459 6 6 0.007898671 -0.000769988 -0.000446143 7 6 0.033409350 -0.014245607 -0.022271314 8 6 -0.007853207 0.011159036 -0.054568248 9 1 -0.001261956 -0.001007927 -0.000444095 10 1 -0.001596308 -0.001399430 -0.000033524 11 1 0.001544192 -0.001730055 -0.000019072 12 1 0.002076113 -0.000887398 0.000012001 13 1 0.001381634 0.003158306 0.002224190 14 1 0.001352536 -0.000222285 0.001301664 15 16 -0.012704327 -0.031819481 0.118049138 16 8 0.015199419 0.043675101 -0.051721817 17 8 -0.022362743 -0.004283825 0.005505171 18 1 -0.006555063 0.000615951 0.000866563 19 1 0.000071528 0.001013887 -0.002616579 ------------------------------------------------------------------- Cartesian Forces: Max 0.118049138 RMS 0.021349897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040872653 RMS 0.008315408 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.08D-02 DEPred=-9.08D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-01 DXNew= 4.0363D+00 2.4800D+00 Trust test= 1.19D+00 RLast= 8.27D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.01200 0.01633 0.01783 0.02086 Eigenvalues --- 0.02125 0.02135 0.02189 0.02213 0.02239 Eigenvalues --- 0.02857 0.05703 0.06409 0.07495 0.07871 Eigenvalues --- 0.08368 0.09353 0.09699 0.10012 0.13590 Eigenvalues --- 0.15907 0.15995 0.15999 0.16016 0.16747 Eigenvalues --- 0.21998 0.22619 0.23164 0.24130 0.24724 Eigenvalues --- 0.33573 0.33654 0.33789 0.33803 0.34620 Eigenvalues --- 0.35538 0.35791 0.36806 0.37362 0.37403 Eigenvalues --- 0.37996 0.41958 0.43793 0.46398 0.46667 Eigenvalues --- 0.47668 0.51683 0.81876 1.51903 2.19313 Eigenvalues --- 2.81078 RFO step: Lambda=-1.01206703D-02 EMin= 3.73630423D-03 Quartic linear search produced a step of 0.41686. Iteration 1 RMS(Cart)= 0.10218019 RMS(Int)= 0.02097992 Iteration 2 RMS(Cart)= 0.03020089 RMS(Int)= 0.00918705 Iteration 3 RMS(Cart)= 0.00145167 RMS(Int)= 0.00911010 Iteration 4 RMS(Cart)= 0.00003495 RMS(Int)= 0.00911008 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00911008 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00911008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72392 -0.01831 0.01376 0.00528 0.01727 2.74118 R2 2.64251 -0.01075 -0.00067 -0.00979 -0.01057 2.63193 R3 2.82585 -0.00694 0.01090 0.01621 0.02716 2.85301 R4 2.64398 -0.01002 -0.00083 -0.00922 -0.01015 2.63383 R5 2.81642 -0.00590 0.00699 0.00375 0.01114 2.82756 R6 2.66981 -0.00944 0.00562 -0.00171 0.00402 2.67383 R7 2.05954 -0.00124 0.00066 -0.00015 0.00051 2.06005 R8 2.63640 -0.00684 -0.00231 -0.00769 -0.00977 2.62663 R9 2.06457 -0.00204 0.00107 -0.00142 -0.00035 2.06422 R10 2.67141 -0.01012 0.00609 -0.00182 0.00438 2.67579 R11 2.06476 -0.00226 0.00115 -0.00165 -0.00050 2.06426 R12 2.06287 -0.00212 0.00133 -0.00079 0.00053 2.06340 R13 2.07986 0.00035 -0.00395 -0.00368 -0.00762 2.07224 R14 3.49891 -0.02614 0.00200 -0.04410 -0.04130 3.45761 R15 2.07947 0.00269 0.00131 0.00823 0.00953 2.08901 R16 2.12342 0.00182 0.00689 0.00691 0.01380 2.13722 R17 3.49034 0.00563 -0.02005 -0.03548 -0.05547 3.43487 R18 2.06532 0.00174 -0.00033 0.00037 0.00004 2.06536 R19 2.84779 -0.04087 0.01074 -0.00873 0.00200 2.84980 R20 2.84355 -0.00225 0.00324 -0.00419 -0.00095 2.84260 A1 2.09002 0.00112 -0.00300 -0.00390 -0.00644 2.08357 A2 2.03951 0.00095 0.01025 0.01775 0.02598 2.06550 A3 2.15336 -0.00213 -0.00736 -0.01373 -0.01972 2.13363 A4 2.08720 0.00167 -0.00210 -0.00098 -0.00271 2.08449 A5 2.05527 -0.00241 0.01066 0.00627 0.01493 2.07020 A6 2.13822 0.00091 -0.00950 -0.00615 -0.01478 2.12344 A7 2.09271 -0.00043 0.00285 0.00325 0.00572 2.09843 A8 2.10850 -0.00084 0.00140 -0.00210 -0.00051 2.10799 A9 2.08192 0.00127 -0.00427 -0.00115 -0.00523 2.07669 A10 2.10293 -0.00144 -0.00039 -0.00187 -0.00232 2.10061 A11 2.07641 0.00132 -0.00229 0.00052 -0.00176 2.07465 A12 2.10375 0.00012 0.00265 0.00131 0.00399 2.10775 A13 2.10055 -0.00093 -0.00062 -0.00078 -0.00146 2.09908 A14 2.10495 -0.00008 0.00275 0.00103 0.00381 2.10877 A15 2.07766 0.00101 -0.00214 -0.00025 -0.00236 2.07531 A16 2.09257 0.00005 0.00324 0.00440 0.00723 2.09980 A17 2.10551 -0.00083 0.00078 -0.00198 -0.00099 2.10452 A18 2.08508 0.00079 -0.00402 -0.00242 -0.00623 2.07884 A19 2.04484 -0.00082 0.01784 0.01755 0.02603 2.07087 A20 1.80064 0.00624 -0.03203 -0.04594 -0.07866 1.72198 A21 1.92715 -0.00468 -0.02033 -0.02888 -0.03879 1.88836 A22 1.90824 -0.00585 0.01139 -0.00166 0.01370 1.92193 A23 1.87122 -0.00006 0.02160 0.00620 0.02634 1.89755 A24 1.90871 0.00585 0.00168 0.05676 0.05049 1.95920 A25 1.93234 0.00086 -0.01244 -0.01849 -0.02153 1.91080 A26 1.79838 0.00017 -0.02467 -0.03859 -0.06715 1.73123 A27 2.01000 -0.00200 0.01091 0.02871 0.03292 2.04292 A28 1.84619 -0.00302 0.00145 0.00357 -0.00011 1.84607 A29 1.82545 0.00052 0.00356 0.00351 0.00644 1.83189 A30 2.04656 0.00331 0.02025 0.01820 0.04376 2.09031 A31 1.72832 -0.00534 0.03816 0.06029 0.10008 1.82841 A32 1.90013 0.01243 0.07508 0.14481 0.23319 2.13333 A33 1.92908 -0.00421 -0.14710 -0.17626 -0.32125 1.60783 A34 2.62782 -0.01308 -0.11262 -0.20813 -0.32768 2.30014 A35 1.41136 0.02127 0.00436 0.04062 0.09130 1.50266 A36 1.70165 -0.00358 0.00801 0.01054 0.06570 1.76735 D1 0.02331 -0.00060 -0.00142 -0.00967 -0.01363 0.00968 D2 3.09098 0.00192 -0.02274 -0.02263 -0.04574 3.04524 D3 3.13957 -0.00366 -0.01562 -0.00530 -0.02091 3.11867 D4 -0.07594 -0.00113 -0.03694 -0.01826 -0.05302 -0.12896 D5 -0.00357 -0.00050 0.00224 0.00834 0.01237 0.00880 D6 -3.13790 -0.00074 0.00290 0.00817 0.01259 -3.12531 D7 -3.11810 0.00271 0.01750 0.00319 0.01924 -3.09886 D8 0.03075 0.00248 0.01816 0.00301 0.01946 0.05021 D9 2.16650 0.00530 0.00083 -0.03270 -0.03724 2.12926 D10 0.06956 0.00859 -0.00116 -0.00708 -0.01144 0.05812 D11 -1.96844 0.00058 0.02710 -0.03525 -0.01472 -1.98316 D12 -1.00142 0.00218 -0.01396 -0.02797 -0.04450 -1.04592 D13 -3.09836 0.00547 -0.01595 -0.00236 -0.01870 -3.11706 D14 1.14682 -0.00254 0.01230 -0.03052 -0.02198 1.12484 D15 -0.03217 0.00133 -0.00209 0.00431 0.00407 -0.02810 D16 3.09792 0.00116 -0.00370 0.00419 0.00206 3.09997 D17 -3.09619 -0.00118 0.02001 0.01736 0.03587 -3.06032 D18 0.03390 -0.00134 0.01840 0.01724 0.03386 0.06776 D19 -1.93014 -0.00352 0.07027 0.05343 0.11876 -1.81138 D20 0.03694 -0.00655 0.05266 0.03039 0.07931 0.11625 D21 2.28703 -0.00347 0.06714 0.04290 0.10409 2.39112 D22 1.13522 -0.00089 0.04840 0.04032 0.08647 1.22170 D23 3.10230 -0.00391 0.03079 0.01728 0.04703 -3.13385 D24 -0.93079 -0.00084 0.04527 0.02979 0.07181 -0.85898 D25 0.02169 -0.00098 0.00476 0.00225 0.00670 0.02839 D26 -3.13451 -0.00041 0.00149 0.00014 0.00121 -3.13330 D27 -3.10858 -0.00080 0.00632 0.00237 0.00865 -3.09993 D28 0.01841 -0.00023 0.00305 0.00026 0.00315 0.02157 D29 -0.00174 -0.00020 -0.00387 -0.00356 -0.00794 -0.00968 D30 3.13274 0.00055 -0.00432 -0.00426 -0.00895 3.12379 D31 -3.12850 -0.00079 -0.00053 -0.00141 -0.00230 -3.13079 D32 0.00598 -0.00004 -0.00099 -0.00210 -0.00330 0.00268 D33 -0.00717 0.00092 0.00039 -0.00178 -0.00168 -0.00885 D34 3.12724 0.00114 -0.00025 -0.00161 -0.00188 3.12536 D35 3.14143 0.00018 0.00082 -0.00110 -0.00072 3.14071 D36 -0.00735 0.00041 0.00018 -0.00093 -0.00091 -0.00826 D37 -0.04052 -0.01041 0.02642 0.02148 0.05300 0.01247 D38 -3.01572 0.00996 0.04808 0.06731 0.08307 -2.93264 D39 1.41786 0.01002 0.04939 0.06603 0.10468 1.52254 D40 -2.22874 -0.01003 0.01778 0.02892 0.06105 -2.16769 D41 1.07926 0.01035 0.03944 0.07475 0.09112 1.17038 D42 -0.77036 0.01041 0.04075 0.07347 0.11273 -0.65763 D43 2.01050 -0.00995 -0.01487 -0.01017 -0.01176 1.99874 D44 -0.96469 0.01043 0.00678 0.03566 0.01831 -0.94638 D45 -2.81430 0.01049 0.00810 0.03438 0.03992 -2.77439 D46 0.00496 0.00985 -0.04341 -0.02877 -0.07520 -0.07023 D47 2.82198 -0.02174 0.02441 0.02017 0.02605 2.84803 D48 -1.90646 0.01116 0.11085 0.15319 0.24503 -1.66143 D49 2.03441 0.00968 -0.06813 -0.06450 -0.12586 1.90855 D50 -1.43176 -0.02191 -0.00031 -0.01556 -0.02461 -1.45637 D51 0.12299 0.01099 0.08613 0.11746 0.19436 0.31735 D52 -2.22231 0.01006 -0.05192 -0.04721 -0.09163 -2.31394 D53 0.59471 -0.02153 0.01590 0.00173 0.00962 0.60433 D54 2.14945 0.01137 0.10234 0.13476 0.22860 2.37805 Item Value Threshold Converged? Maximum Force 0.040873 0.000450 NO RMS Force 0.008315 0.000300 NO Maximum Displacement 0.748059 0.001800 NO RMS Displacement 0.126219 0.001200 NO Predicted change in Energy=-1.261284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.248288 -0.385901 0.044252 2 6 0 -2.804414 -0.446544 -0.081072 3 6 0 -2.071988 0.737637 -0.143048 4 6 0 -2.734890 1.987429 -0.118385 5 6 0 -4.118381 2.046503 0.001715 6 6 0 -4.878751 0.855192 0.088779 7 6 0 -5.019868 -1.683129 0.078902 8 6 0 -2.133684 -1.781699 -0.001465 9 1 0 -0.983439 0.718045 -0.198382 10 1 0 -2.139511 2.901432 -0.176054 11 1 0 -4.636514 3.007471 0.038190 12 1 0 -5.963002 0.923863 0.198060 13 1 0 -5.654980 -1.894109 0.947583 14 1 0 -1.645116 -1.898534 1.011816 15 16 0 -3.607280 -2.845209 0.034976 16 8 0 -3.787669 -4.321372 -0.215240 17 8 0 -3.464794 -2.816294 1.532172 18 1 0 -5.638463 -1.741350 -0.835418 19 1 0 -1.337746 -1.981911 -0.723215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450571 0.000000 3 C 2.456359 1.393762 0.000000 4 C 2.819489 2.435251 1.414930 0.000000 5 C 2.436242 2.819335 2.433478 1.389950 0.000000 6 C 1.392759 2.454840 2.818773 2.433314 1.415968 7 C 1.509747 2.542237 3.820912 4.328168 3.837810 8 C 2.534146 1.496281 2.524066 3.818566 4.312096 9 H 3.454968 2.164712 1.090130 2.164559 3.410675 10 H 3.911781 3.414683 2.165100 1.092338 2.162968 11 H 3.415513 3.911654 3.429547 2.163602 1.092360 12 H 2.163188 3.454361 3.910374 3.413505 2.168293 13 H 2.251551 3.358467 4.577488 4.972881 4.334077 14 H 3.162396 2.155610 2.909524 4.191143 4.764522 15 S 2.541490 2.532124 3.901999 4.913143 4.918453 16 O 3.970823 3.999885 5.342504 6.396772 6.380146 17 O 2.955432 2.941832 4.168536 5.131554 5.139676 18 H 2.131584 3.205838 4.398238 4.780028 4.166446 19 H 3.406979 2.218291 2.876047 4.251293 4.948290 6 7 8 9 10 6 C 0.000000 7 C 2.542259 0.000000 8 C 3.807457 2.888985 0.000000 9 H 3.908289 4.704814 2.758724 0.000000 10 H 3.429383 5.420300 4.686388 2.470664 0.000000 11 H 2.166459 4.706415 5.403877 4.317684 2.508419 12 H 1.091906 2.774907 4.692926 4.999557 4.320859 13 H 2.983074 1.096580 3.648678 5.473561 6.051305 14 H 4.346424 3.507945 1.130968 2.957851 4.969421 15 S 3.913119 1.829690 1.817654 4.431226 5.934876 16 O 5.299028 2.926629 3.038306 5.767123 7.408566 17 O 4.190759 2.411288 2.279097 4.652256 6.112839 18 H 2.858904 1.105455 3.602858 5.303177 5.850884 19 H 4.609468 3.780302 1.092943 2.773219 4.978880 11 12 13 14 15 11 H 0.000000 12 H 2.475187 0.000000 13 H 5.088197 2.932171 0.000000 14 H 5.827976 5.222286 4.010381 0.000000 15 S 5.942491 4.447688 2.435266 2.387571 0.000000 16 O 7.382188 5.693450 3.275761 3.459240 1.508047 17 O 6.125451 4.691446 2.447260 2.103398 1.504239 18 H 4.931369 2.876937 1.789609 4.402704 2.470181 19 H 6.029555 5.539428 4.630095 1.764019 2.543800 16 17 18 19 16 O 0.000000 17 O 2.328724 0.000000 18 H 3.235207 3.389073 0.000000 19 H 3.425382 3.210498 4.308900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662290 0.731644 -0.064210 2 6 0 0.670006 -0.717206 -0.134421 3 6 0 1.885522 -1.398208 -0.097920 4 6 0 3.102628 -0.680065 -0.027547 5 6 0 3.096198 0.708237 0.039801 6 6 0 1.870897 1.417768 0.026783 7 6 0 -0.665985 1.445684 -0.136111 8 6 0 -0.638135 -1.443003 -0.105423 9 1 0 1.915058 -2.487867 -0.110285 10 1 0 4.042668 -1.236073 -0.007969 11 1 0 4.030633 1.269492 0.111038 12 1 0 1.887267 2.507356 0.095983 13 1 0 -0.955000 2.103231 0.692496 14 1 0 -0.794649 -1.897578 0.918273 15 16 0 -1.762940 -0.017707 -0.190327 16 8 0 -3.227796 0.087433 -0.532889 17 8 0 -1.817553 -0.102010 1.310555 18 1 0 -0.695440 2.026045 -1.076507 19 1 0 -0.761228 -2.273780 -0.804839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6264622 0.6881629 0.5927925 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0041716678 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997926 0.064066 -0.006196 0.000548 Ang= 7.38 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) = -0.121931150103E-01 A.U. after 19 cycles NFock= 18 Conv=0.23D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007130689 0.002295098 0.001905710 2 6 -0.008002330 0.009006235 0.005821638 3 6 -0.007162369 0.002493342 -0.001348420 4 6 0.001369154 -0.005577570 0.000511783 5 6 -0.002197812 -0.006547618 0.000196760 6 6 0.005772114 0.001282993 -0.001100377 7 6 0.029830983 0.002272136 -0.055111269 8 6 -0.013289735 0.005075142 -0.041824338 9 1 -0.001026216 -0.000984510 -0.000345706 10 1 -0.001506211 -0.001213793 -0.000004068 11 1 0.001393450 -0.001470904 -0.000067296 12 1 0.001696818 -0.000874537 0.000003683 13 1 0.002153897 0.002618502 0.004968260 14 1 -0.000342162 -0.001186350 -0.001752497 15 16 -0.005211977 -0.054530449 0.126765798 16 8 0.006466770 0.056712995 -0.041770456 17 8 -0.008685699 -0.010767499 0.001852870 18 1 -0.007168501 -0.000466165 0.003807185 19 1 -0.001220862 0.001862951 -0.002509262 ------------------------------------------------------------------- Cartesian Forces: Max 0.126765798 RMS 0.023207331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049356896 RMS 0.008962319 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -8.14D-03 DEPred=-1.26D-02 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 4.1709D+00 2.3327D+00 Trust test= 6.45D-01 RLast= 7.78D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01143 0.01612 0.01770 0.02086 0.02124 Eigenvalues --- 0.02136 0.02190 0.02208 0.02234 0.02711 Eigenvalues --- 0.03294 0.05855 0.06191 0.07260 0.07782 Eigenvalues --- 0.08581 0.08914 0.09456 0.09717 0.13239 Eigenvalues --- 0.15728 0.15993 0.15998 0.16019 0.16135 Eigenvalues --- 0.21997 0.22593 0.23188 0.24179 0.24679 Eigenvalues --- 0.33613 0.33654 0.33796 0.33803 0.34754 Eigenvalues --- 0.35655 0.36354 0.37008 0.37380 0.37706 Eigenvalues --- 0.38289 0.41939 0.44731 0.46436 0.47600 Eigenvalues --- 0.47756 0.52576 0.90416 1.87546 2.30494 Eigenvalues --- 2.71710 RFO step: Lambda=-1.08494536D-02 EMin= 1.14299109D-02 Quartic linear search produced a step of -0.14347. Iteration 1 RMS(Cart)= 0.02979472 RMS(Int)= 0.00227088 Iteration 2 RMS(Cart)= 0.00165725 RMS(Int)= 0.00166069 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00166068 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00166068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74118 -0.01941 -0.00248 -0.02252 -0.02463 2.71655 R2 2.63193 -0.00761 0.00152 -0.01403 -0.01247 2.61946 R3 2.85301 -0.00742 -0.00390 0.00988 0.00616 2.85917 R4 2.63383 -0.00691 0.00146 -0.01301 -0.01154 2.62229 R5 2.82756 -0.00204 -0.00160 -0.00456 -0.00636 2.82120 R6 2.67383 -0.00820 -0.00058 -0.01456 -0.01517 2.65866 R7 2.06005 -0.00099 -0.00007 -0.00078 -0.00085 2.05920 R8 2.62663 -0.00419 0.00140 -0.00566 -0.00429 2.62233 R9 2.06422 -0.00184 0.00005 -0.00416 -0.00411 2.06011 R10 2.67579 -0.00914 -0.00063 -0.01559 -0.01622 2.65957 R11 2.06426 -0.00196 0.00007 -0.00478 -0.00471 2.05956 R12 2.06340 -0.00174 -0.00008 -0.00349 -0.00357 2.05983 R13 2.07224 0.00218 0.00109 0.00978 0.01088 2.08311 R14 3.45761 -0.01184 0.00592 -0.10114 -0.09525 3.36236 R15 2.08901 0.00089 -0.00137 0.01582 0.01445 2.10346 R16 2.13722 -0.00160 -0.00198 -0.00673 -0.00871 2.12851 R17 3.43487 -0.00138 0.00796 -0.01884 -0.01108 3.42378 R18 2.06536 0.00043 -0.00001 -0.00077 -0.00078 2.06458 R19 2.84980 -0.04936 -0.00029 -0.05313 -0.05341 2.79638 R20 2.84260 0.00081 0.00014 -0.02051 -0.02037 2.82223 A1 2.08357 0.00216 0.00092 0.00121 0.00193 2.08550 A2 2.06550 -0.00211 -0.00373 0.00463 0.00144 2.06693 A3 2.13363 -0.00016 0.00283 -0.00582 -0.00332 2.13032 A4 2.08449 0.00151 0.00039 0.00281 0.00306 2.08755 A5 2.07020 -0.00316 -0.00214 -0.02032 -0.02243 2.04778 A6 2.12344 0.00202 0.00212 0.01930 0.02131 2.14475 A7 2.09843 -0.00070 -0.00082 -0.00062 -0.00143 2.09700 A8 2.10799 -0.00068 0.00007 -0.00748 -0.00741 2.10058 A9 2.07669 0.00138 0.00075 0.00806 0.00881 2.08550 A10 2.10061 -0.00129 0.00033 -0.00240 -0.00210 2.09852 A11 2.07465 0.00125 0.00025 0.00584 0.00611 2.08076 A12 2.10775 0.00005 -0.00057 -0.00342 -0.00397 2.10377 A13 2.09908 -0.00095 0.00021 -0.00022 -0.00002 2.09906 A14 2.10877 -0.00006 -0.00055 -0.00403 -0.00458 2.10419 A15 2.07531 0.00102 0.00034 0.00429 0.00463 2.07994 A16 2.09980 -0.00069 -0.00104 -0.00043 -0.00140 2.09840 A17 2.10452 -0.00046 0.00014 -0.00389 -0.00378 2.10073 A18 2.07884 0.00115 0.00089 0.00435 0.00520 2.08405 A19 2.07087 -0.00248 -0.00373 -0.02636 -0.02897 2.04190 A20 1.72198 0.01071 0.01129 -0.00097 0.00985 1.73183 A21 1.88836 -0.00469 0.00557 -0.00828 -0.00624 1.88212 A22 1.92193 -0.01004 -0.00197 -0.01564 -0.01808 1.90385 A23 1.89755 0.00060 -0.00378 -0.02543 -0.02925 1.86830 A24 1.95920 0.00727 -0.00724 0.08895 0.08232 2.04152 A25 1.91080 0.00106 0.00309 0.00353 0.00521 1.91601 A26 1.73123 0.00792 0.00963 -0.00186 0.00786 1.73909 A27 2.04292 -0.00677 -0.00472 0.00943 0.00607 2.04899 A28 1.84607 -0.00722 0.00002 -0.00528 -0.00446 1.84161 A29 1.83189 0.00206 -0.00092 0.00113 0.00012 1.83200 A30 2.09031 0.00254 -0.00628 -0.00756 -0.01465 2.07566 A31 1.82841 -0.01257 -0.01436 0.01798 0.00370 1.83210 A32 2.13333 0.00676 -0.03346 0.12570 0.08934 2.22267 A33 1.60783 0.00926 0.04609 0.03671 0.08149 1.68932 A34 2.30014 -0.00130 0.04701 -0.14843 -0.09944 2.20070 A35 1.50266 0.01960 -0.01310 0.00320 -0.01503 1.48763 A36 1.76735 0.00239 -0.00943 -0.01656 -0.03764 1.72971 D1 0.00968 -0.00088 0.00196 -0.03032 -0.02790 -0.01822 D2 3.04524 0.00323 0.00656 -0.01040 -0.00406 3.04118 D3 3.11867 -0.00476 0.00300 -0.02945 -0.02630 3.09237 D4 -0.12896 -0.00064 0.00761 -0.00953 -0.00245 -0.13142 D5 0.00880 -0.00064 -0.00177 0.01570 0.01355 0.02235 D6 -3.12531 -0.00090 -0.00181 0.01056 0.00853 -3.11677 D7 -3.09886 0.00343 -0.00276 0.01459 0.01179 -3.08707 D8 0.05021 0.00317 -0.00279 0.00944 0.00677 0.05699 D9 2.12926 0.00578 0.00534 -0.01895 -0.01303 2.11623 D10 0.05812 0.01177 0.00164 0.01348 0.01556 0.07368 D11 -1.98316 0.00054 0.00211 -0.08164 -0.07841 -2.06157 D12 -1.04592 0.00184 0.00638 -0.01791 -0.01128 -1.05721 D13 -3.11706 0.00782 0.00268 0.01452 0.01731 -3.09976 D14 1.12484 -0.00341 0.00315 -0.08060 -0.07665 1.04818 D15 -0.02810 0.00183 -0.00058 0.02586 0.02496 -0.00314 D16 3.09997 0.00162 -0.00030 0.02298 0.02253 3.12250 D17 -3.06032 -0.00209 -0.00515 0.00783 0.00255 -3.05777 D18 0.06776 -0.00230 -0.00486 0.00494 0.00011 0.06787 D19 -1.81138 -0.00584 -0.01704 0.00539 -0.01079 -1.82217 D20 0.11625 -0.01001 -0.01138 -0.00018 -0.01063 0.10563 D21 2.39112 -0.00470 -0.01493 -0.00538 -0.01932 2.37180 D22 1.22170 -0.00167 -0.01241 0.02465 0.01262 1.23432 D23 -3.13385 -0.00584 -0.00675 0.01909 0.01278 -3.12107 D24 -0.85898 -0.00053 -0.01030 0.01389 0.00408 -0.85490 D25 0.02839 -0.00132 -0.00096 -0.00697 -0.00790 0.02049 D26 -3.13330 -0.00056 -0.00017 -0.00555 -0.00561 -3.13891 D27 -3.09993 -0.00110 -0.00124 -0.00401 -0.00536 -3.10529 D28 0.02157 -0.00033 -0.00045 -0.00260 -0.00307 0.01849 D29 -0.00968 -0.00026 0.00114 -0.00810 -0.00679 -0.01647 D30 3.12379 0.00074 0.00128 -0.00188 -0.00051 3.12328 D31 -3.13079 -0.00105 0.00033 -0.00964 -0.00923 -3.14002 D32 0.00268 -0.00005 0.00047 -0.00343 -0.00295 -0.00027 D33 -0.00885 0.00123 0.00024 0.00336 0.00366 -0.00519 D34 3.12536 0.00149 0.00027 0.00840 0.00859 3.13396 D35 3.14071 0.00026 0.00010 -0.00270 -0.00249 3.13822 D36 -0.00826 0.00051 0.00013 0.00233 0.00244 -0.00582 D37 0.01247 -0.01600 -0.00760 -0.01036 -0.01829 -0.00582 D38 -2.93264 0.01681 -0.01192 0.03302 0.02609 -2.90655 D39 1.52254 0.00643 -0.01502 0.00294 -0.01234 1.51020 D40 -2.16769 -0.01464 -0.00876 0.02747 0.01737 -2.15033 D41 1.17038 0.01817 -0.01307 0.07085 0.06175 1.23213 D42 -0.65763 0.00779 -0.01617 0.04077 0.02332 -0.63431 D43 1.99874 -0.01329 0.00169 0.01062 0.01169 2.01043 D44 -0.94638 0.01952 -0.00263 0.05400 0.05608 -0.89030 D45 -2.77439 0.00914 -0.00573 0.02392 0.01765 -2.75674 D46 -0.07023 0.01567 0.01079 0.00539 0.01635 -0.05388 D47 2.84803 -0.02053 -0.00374 0.00402 0.00281 2.85084 D48 -1.66143 0.00014 -0.03515 -0.03235 -0.06395 -1.72538 D49 1.90855 0.01765 0.01806 0.00693 0.02361 1.93215 D50 -1.45637 -0.01855 0.00353 0.00556 0.01006 -1.44631 D51 0.31735 0.00212 -0.02789 -0.03081 -0.05670 0.26065 D52 -2.31394 0.01616 0.01315 -0.00054 0.01131 -2.30263 D53 0.60433 -0.02004 -0.00138 -0.00191 -0.00223 0.60209 D54 2.37805 0.00064 -0.03280 -0.03828 -0.06900 2.30905 Item Value Threshold Converged? Maximum Force 0.049357 0.000450 NO RMS Force 0.008962 0.000300 NO Maximum Displacement 0.178962 0.001800 NO RMS Displacement 0.029811 0.001200 NO Predicted change in Energy=-5.771522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.235862 -0.381988 0.039518 2 6 0 -2.803583 -0.438007 -0.069784 3 6 0 -2.075272 0.740629 -0.147004 4 6 0 -2.736011 1.982475 -0.122216 5 6 0 -4.116865 2.036919 0.003993 6 6 0 -4.868830 0.850250 0.088225 7 6 0 -5.008314 -1.682843 0.056657 8 6 0 -2.161886 -1.783362 0.014145 9 1 0 -0.987904 0.712761 -0.212241 10 1 0 -2.149092 2.898921 -0.186350 11 1 0 -4.632554 2.996356 0.040893 12 1 0 -5.952056 0.909438 0.194301 13 1 0 -5.637408 -1.879560 0.940222 14 1 0 -1.679229 -1.913146 1.023542 15 16 0 -3.643971 -2.824924 0.048052 16 8 0 -3.692967 -4.280097 -0.216191 17 8 0 -3.433775 -2.860089 1.526227 18 1 0 -5.680103 -1.692195 -0.830816 19 1 0 -1.373094 -2.010018 -0.707006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437536 0.000000 3 C 2.441968 1.387654 0.000000 4 C 2.804711 2.421993 1.406901 0.000000 5 C 2.422093 2.802751 2.423070 1.387678 0.000000 6 C 1.386158 2.439225 2.805586 2.423868 1.407383 7 C 1.513009 2.535043 3.810174 4.316239 3.825452 8 C 2.503171 1.492915 2.530613 3.811790 4.291455 9 H 3.436727 2.154356 1.089680 2.162442 3.404489 10 H 3.894868 3.402504 2.159912 1.090165 2.156712 11 H 3.401555 3.892588 3.415157 2.156719 1.089870 12 H 2.153384 3.434856 3.895438 3.405076 2.162257 13 H 2.240160 3.335978 4.553709 4.945927 4.304345 14 H 3.138331 2.153037 2.927380 4.195881 4.752322 15 S 2.513631 2.533280 3.900260 4.895352 4.884985 16 O 3.944030 3.946403 5.275359 6.335961 6.335050 17 O 2.999105 2.968312 4.196476 5.162816 5.173441 18 H 2.135404 3.229013 4.402390 4.761617 4.128790 19 H 3.376865 2.218911 2.893564 4.259052 4.940799 6 7 8 9 10 6 C 0.000000 7 C 2.537127 0.000000 8 C 3.777425 2.848519 0.000000 9 H 3.894967 4.687741 2.767691 0.000000 10 H 3.416053 5.406178 4.686591 2.475545 0.000000 11 H 2.159592 4.694289 5.380578 4.308405 2.495740 12 H 1.090016 2.762158 4.652850 4.984653 4.308767 13 H 2.961161 1.102335 3.598072 5.446667 6.022574 14 H 4.322584 3.474294 1.126360 2.983367 4.984035 15 S 3.874119 1.779285 1.811788 4.431440 5.920473 16 O 5.272171 2.924092 2.937848 5.678557 7.343210 17 O 4.230113 2.454531 2.250208 4.665813 6.144065 18 H 2.822557 1.113102 3.619408 5.308783 5.827668 19 H 4.586251 3.728948 1.092531 2.794045 4.997093 11 12 13 14 15 11 H 0.000000 12 H 2.473832 0.000000 13 H 5.058961 2.904120 0.000000 14 H 5.812998 5.187647 3.959198 0.000000 15 S 5.904629 4.392505 2.379804 2.375527 0.000000 16 O 7.341368 5.674792 3.298593 3.345824 1.479782 17 O 6.159646 4.724945 2.482103 2.056168 1.493459 18 H 4.882596 2.809505 1.781433 4.415253 2.490245 19 H 6.020566 5.504768 4.573265 1.760085 2.528056 16 17 18 19 16 O 0.000000 17 O 2.262658 0.000000 18 H 3.320197 3.459136 0.000000 19 H 3.282677 3.155369 4.320494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668761 0.719192 -0.063119 2 6 0 0.670775 -0.716955 -0.126265 3 6 0 1.877117 -1.402435 -0.105335 4 6 0 3.090616 -0.694910 -0.026601 5 6 0 3.087796 0.690359 0.055083 6 6 0 1.872159 1.399388 0.039836 7 6 0 -0.657262 1.442222 -0.153056 8 6 0 -0.653493 -1.405866 -0.103610 9 1 0 1.892150 -2.491616 -0.134669 10 1 0 4.029597 -1.248632 -0.013699 11 1 0 4.024029 1.242760 0.133437 12 1 0 1.885937 2.486926 0.111986 13 1 0 -0.931564 2.091545 0.694459 14 1 0 -0.829388 -1.860359 0.911862 15 16 0 -1.747227 0.036236 -0.185238 16 8 0 -3.183667 0.021833 -0.540467 17 8 0 -1.868005 -0.127488 1.294298 18 1 0 -0.634559 2.084291 -1.062026 19 1 0 -0.806006 -2.225424 -0.809788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6677223 0.6935834 0.5981307 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2095736090 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002168 0.002061 0.001726 Ang= -0.40 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) = -0.179003606656E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001580741 -0.002481254 0.001891590 2 6 -0.004371237 0.000499727 0.003370272 3 6 0.001049638 0.002652881 -0.001009291 4 6 0.002962934 -0.000459636 0.000118689 5 6 -0.003164875 -0.000397452 -0.000045636 6 6 -0.002244282 0.003016143 -0.000645626 7 6 0.015780387 0.007379441 -0.046587469 8 6 -0.010587227 0.010595099 -0.047064219 9 1 -0.000020942 -0.000364950 -0.000176387 10 1 -0.000340376 -0.000008961 -0.000069071 11 1 0.000330147 0.000007231 0.000130357 12 1 0.000046794 -0.000152969 0.000148032 13 1 0.000061247 0.003611437 0.004405531 14 1 0.002043222 -0.000934141 0.000131839 15 16 0.027710058 -0.053818295 0.117465172 16 8 -0.008190472 0.033595668 -0.053183592 17 8 -0.020490597 -0.002300054 0.018204060 18 1 -0.001950136 -0.002802699 0.005137581 19 1 -0.000205024 0.002362787 -0.002221833 ------------------------------------------------------------------- Cartesian Forces: Max 0.117465172 RMS 0.021896407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027533018 RMS 0.008381984 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -5.71D-03 DEPred=-5.77D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.1709D+00 9.0462D-01 Trust test= 9.89D-01 RLast= 3.02D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01184 0.01575 0.01750 0.02085 0.02125 Eigenvalues --- 0.02135 0.02189 0.02206 0.02238 0.02896 Eigenvalues --- 0.03291 0.05560 0.06491 0.07348 0.07943 Eigenvalues --- 0.08609 0.09338 0.09423 0.09759 0.14798 Eigenvalues --- 0.15898 0.15989 0.15999 0.16014 0.17627 Eigenvalues --- 0.21806 0.22003 0.22648 0.24121 0.24769 Eigenvalues --- 0.33628 0.33655 0.33800 0.33807 0.34744 Eigenvalues --- 0.35633 0.36485 0.36770 0.37217 0.37635 Eigenvalues --- 0.38311 0.41911 0.44609 0.46410 0.47649 Eigenvalues --- 0.50131 0.55726 0.89553 1.82452 2.04904 Eigenvalues --- 2.51975 RFO step: Lambda=-9.03135280D-03 EMin= 1.18386350D-02 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.03542663 RMS(Int)= 0.00106451 Iteration 2 RMS(Cart)= 0.00105305 RMS(Int)= 0.00052463 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00052462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71655 -0.00855 0.00000 -0.01547 -0.01540 2.70115 R2 2.61946 0.00300 0.00000 0.01011 0.01012 2.62958 R3 2.85917 -0.00513 0.00000 -0.00684 -0.00635 2.85282 R4 2.62229 0.00238 0.00000 0.00818 0.00818 2.63046 R5 2.82120 -0.00019 0.00000 0.00137 0.00097 2.82217 R6 2.65866 -0.00013 0.00000 -0.00362 -0.00363 2.65503 R7 2.05920 0.00000 0.00000 0.00012 0.00012 2.05931 R8 2.62233 0.00267 0.00000 0.00989 0.00988 2.63221 R9 2.06011 -0.00019 0.00000 -0.00116 -0.00116 2.05895 R10 2.65957 -0.00067 0.00000 -0.00499 -0.00499 2.65458 R11 2.05956 -0.00015 0.00000 -0.00075 -0.00075 2.05881 R12 2.05983 -0.00004 0.00000 -0.00009 -0.00009 2.05974 R13 2.08311 0.00285 0.00000 0.00630 0.00630 2.08941 R14 3.36236 0.00153 0.00001 0.00478 0.00502 3.36739 R15 2.10346 -0.00290 0.00000 -0.01745 -0.01745 2.08600 R16 2.12851 0.00110 0.00000 -0.00870 -0.00870 2.11981 R17 3.42378 0.00648 0.00000 -0.01773 -0.01808 3.40571 R18 2.06458 0.00083 0.00000 -0.00387 -0.00387 2.06071 R19 2.79638 -0.02327 0.00001 -0.01506 -0.01505 2.78133 R20 2.82223 0.01519 0.00000 0.00612 0.00612 2.82835 A1 2.08550 0.00216 0.00000 0.00297 0.00290 2.08840 A2 2.06693 -0.00349 0.00000 -0.00528 -0.00514 2.06179 A3 2.13032 0.00121 0.00000 0.00265 0.00251 2.13283 A4 2.08755 0.00047 0.00000 0.00420 0.00412 2.09168 A5 2.04778 -0.00116 0.00000 -0.00694 -0.00806 2.03971 A6 2.14475 0.00095 0.00000 0.00684 0.00669 2.15144 A7 2.09700 -0.00047 0.00000 -0.00472 -0.00473 2.09227 A8 2.10058 -0.00015 0.00000 -0.00103 -0.00102 2.09956 A9 2.08550 0.00062 0.00000 0.00572 0.00572 2.09122 A10 2.09852 -0.00028 0.00000 0.00086 0.00084 2.09936 A11 2.08076 0.00042 0.00000 0.00262 0.00263 2.08339 A12 2.10377 -0.00013 0.00000 -0.00340 -0.00340 2.10037 A13 2.09906 -0.00067 0.00000 0.00116 0.00116 2.10022 A14 2.10419 0.00005 0.00000 -0.00358 -0.00358 2.10061 A15 2.07994 0.00063 0.00000 0.00242 0.00242 2.08236 A16 2.09840 -0.00117 0.00000 -0.00453 -0.00451 2.09389 A17 2.10073 0.00043 0.00000 -0.00116 -0.00117 2.09957 A18 2.08405 0.00074 0.00000 0.00568 0.00567 2.08972 A19 2.04190 -0.00082 0.00000 -0.02840 -0.02905 2.01286 A20 1.73183 0.01126 0.00000 0.01769 0.01629 1.74812 A21 1.88212 -0.00693 0.00000 0.03721 0.03494 1.91706 A22 1.90385 -0.00819 0.00000 -0.06776 -0.06769 1.83616 A23 1.86830 0.00144 0.00000 -0.00883 -0.00734 1.86096 A24 2.04152 0.00379 -0.00001 0.05438 0.05292 2.09444 A25 1.91601 -0.00073 0.00000 0.01015 0.01075 1.92677 A26 1.73909 0.00780 0.00000 0.02384 0.02263 1.76172 A27 2.04899 -0.00546 0.00000 -0.02337 -0.02325 2.02574 A28 1.84161 -0.00571 0.00000 -0.02138 -0.02163 1.81998 A29 1.83200 0.00130 0.00000 0.00119 0.00108 1.83308 A30 2.07566 0.00230 0.00000 0.00960 0.01060 2.08627 A31 1.83210 -0.01404 0.00000 -0.02222 -0.02254 1.80956 A32 2.22267 -0.00769 -0.00001 -0.03068 -0.03035 2.19232 A33 1.68932 -0.00361 -0.00001 0.00704 0.00763 1.69696 A34 2.20070 0.01338 0.00001 0.04891 0.04882 2.24951 A35 1.48763 0.02753 0.00000 0.06639 0.06604 1.55367 A36 1.72971 0.01012 0.00001 -0.04147 -0.04315 1.68656 D1 -0.01822 0.00029 0.00000 -0.01689 -0.01714 -0.03536 D2 3.04118 0.00377 0.00000 0.03751 0.03716 3.07834 D3 3.09237 -0.00405 0.00000 -0.00458 -0.00501 3.08736 D4 -0.13142 -0.00058 0.00000 0.04982 0.04928 -0.08213 D5 0.02235 -0.00145 0.00000 0.00620 0.00627 0.02862 D6 -3.11677 -0.00134 0.00000 0.00872 0.00873 -3.10804 D7 -3.08707 0.00314 0.00000 -0.00643 -0.00623 -3.09330 D8 0.05699 0.00325 0.00000 -0.00391 -0.00376 0.05322 D9 2.11623 0.00785 0.00000 -0.06967 -0.06926 2.04697 D10 0.07368 0.01072 0.00000 0.01304 0.01313 0.08681 D11 -2.06157 0.00376 0.00001 -0.07130 -0.07183 -2.13339 D12 -1.05721 0.00341 0.00000 -0.05702 -0.05681 -1.11401 D13 -3.09976 0.00627 0.00000 0.02569 0.02559 -3.07417 D14 1.04818 -0.00069 0.00001 -0.05866 -0.05937 0.98881 D15 -0.00314 0.00105 0.00000 0.01892 0.01914 0.01600 D16 3.12250 0.00110 0.00000 0.01697 0.01714 3.13965 D17 -3.05777 -0.00253 0.00000 -0.03796 -0.03806 -3.09583 D18 0.06787 -0.00247 0.00000 -0.03991 -0.04005 0.02782 D19 -1.82217 -0.00578 0.00000 -0.06807 -0.06825 -1.89042 D20 0.10563 -0.00885 0.00000 -0.07791 -0.07850 0.02713 D21 2.37180 -0.00305 0.00000 -0.06121 -0.06173 2.31007 D22 1.23432 -0.00221 0.00000 -0.01191 -0.01209 1.22223 D23 -3.12107 -0.00528 0.00000 -0.02174 -0.02234 3.13978 D24 -0.85490 0.00052 0.00000 -0.00505 -0.00556 -0.86046 D25 0.02049 -0.00126 0.00000 -0.01049 -0.01054 0.00995 D26 -3.13891 -0.00035 0.00000 -0.00523 -0.00526 3.13901 D27 -3.10529 -0.00131 0.00000 -0.00849 -0.00849 -3.11378 D28 0.01849 -0.00040 0.00000 -0.00324 -0.00322 0.01528 D29 -0.01647 0.00011 0.00000 -0.00035 -0.00037 -0.01684 D30 3.12328 0.00084 0.00000 0.00000 0.00004 3.12331 D31 -3.14002 -0.00082 0.00000 -0.00573 -0.00576 3.13741 D32 -0.00027 -0.00009 0.00000 -0.00538 -0.00535 -0.00562 D33 -0.00519 0.00129 0.00000 0.00234 0.00241 -0.00278 D34 3.13396 0.00119 0.00000 -0.00017 -0.00005 3.13390 D35 3.13822 0.00058 0.00000 0.00200 0.00201 3.14023 D36 -0.00582 0.00047 0.00000 -0.00050 -0.00045 -0.00627 D37 -0.00582 -0.01455 0.00000 -0.05515 -0.05492 -0.06074 D38 -2.90655 0.01916 0.00000 -0.04588 -0.04643 -2.95298 D39 1.51020 0.01168 0.00000 0.01344 0.01297 1.52317 D40 -2.15033 -0.01603 0.00000 -0.00375 -0.00375 -2.15408 D41 1.23213 0.01769 -0.00001 0.00553 0.00473 1.23686 D42 -0.63431 0.01021 0.00000 0.06484 0.06414 -0.57018 D43 2.01043 -0.01403 0.00000 0.02381 0.02510 2.03553 D44 -0.89030 0.01968 -0.00001 0.03309 0.03359 -0.85671 D45 -2.75674 0.01220 0.00000 0.09240 0.09299 -2.66375 D46 -0.05388 0.01429 0.00000 0.07780 0.07763 0.02375 D47 2.85084 -0.02261 0.00000 0.05443 0.05381 2.90465 D48 -1.72538 0.01007 0.00001 0.05196 0.05265 -1.67273 D49 1.93215 0.01470 0.00000 0.09122 0.09082 2.02298 D50 -1.44631 -0.02220 0.00000 0.06784 0.06701 -1.37930 D51 0.26065 0.01047 0.00001 0.06538 0.06585 0.32650 D52 -2.30263 0.01338 0.00000 0.08213 0.08187 -2.22076 D53 0.60209 -0.02352 0.00000 0.05875 0.05806 0.66015 D54 2.30905 0.00915 0.00001 0.05629 0.05690 2.36595 Item Value Threshold Converged? Maximum Force 0.027533 0.000450 NO RMS Force 0.008382 0.000300 NO Maximum Displacement 0.160160 0.001800 NO RMS Displacement 0.035368 0.001200 NO Predicted change in Energy=-5.141159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226955 -0.378407 0.020361 2 6 0 -2.800410 -0.428823 -0.054341 3 6 0 -2.068216 0.752960 -0.124270 4 6 0 -2.732945 1.990535 -0.101696 5 6 0 -4.121064 2.040495 0.002323 6 6 0 -4.870937 0.854308 0.065258 7 6 0 -4.986167 -1.683254 0.022655 8 6 0 -2.169937 -1.782083 -0.015314 9 1 0 -0.980290 0.723152 -0.179631 10 1 0 -2.151483 2.910449 -0.154444 11 1 0 -4.636423 2.999742 0.037066 12 1 0 -5.956125 0.904864 0.153811 13 1 0 -5.573748 -1.887018 0.936837 14 1 0 -1.651924 -1.943856 0.966436 15 16 0 -3.628765 -2.836626 0.072814 16 8 0 -3.731589 -4.290571 -0.131439 17 8 0 -3.474716 -2.881569 1.560884 18 1 0 -5.697481 -1.704307 -0.821211 19 1 0 -1.409601 -1.978471 -0.771933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429389 0.000000 3 C 2.441529 1.391981 0.000000 4 C 2.803364 2.420762 1.404979 0.000000 5 C 2.421285 2.800869 2.426512 1.392907 0.000000 6 C 1.391515 2.438813 2.810950 2.426910 1.404745 7 C 1.509647 2.521321 3.804099 4.311520 3.822973 8 C 2.490563 1.493430 2.539422 3.815375 4.291772 9 H 3.434277 2.157679 1.089741 2.164286 3.410713 10 H 3.892905 3.403213 2.159305 1.089551 2.158853 11 H 3.402915 3.890290 3.416102 2.158931 1.089476 12 H 2.157457 3.432286 3.900801 3.410698 2.163343 13 H 2.220290 3.286361 4.514886 4.917736 4.290567 14 H 3.158556 2.157854 2.938666 4.217695 4.785522 15 S 2.530499 2.549481 3.919092 4.912681 4.902411 16 O 3.946322 3.973177 5.310750 6.360068 6.344444 17 O 3.033957 3.013238 4.245915 5.201134 5.203229 18 H 2.151442 3.256988 4.437956 4.791454 4.145701 19 H 3.335479 2.202431 2.883393 4.237153 4.909541 6 7 8 9 10 6 C 0.000000 7 C 2.540535 0.000000 8 C 3.775242 2.818220 0.000000 9 H 3.900551 4.677473 2.778211 0.000000 10 H 3.416345 5.400824 4.694630 2.481249 0.000000 11 H 2.158397 4.696060 5.380720 4.312439 2.493909 12 H 1.089969 2.767016 4.645806 4.990304 4.311925 13 H 2.961159 1.105668 3.536034 5.399939 5.993203 14 H 4.359345 3.475027 1.121758 2.979512 5.007016 15 S 3.894360 1.781943 1.802223 4.444116 5.938255 16 O 5.273195 2.897552 2.957153 5.719211 7.372377 17 O 4.259473 2.467102 2.322869 4.716520 6.183912 18 H 2.831168 1.103866 3.619266 5.343788 5.857871 19 H 4.550426 3.675643 1.090483 2.798910 4.983294 11 12 13 14 15 11 H 0.000000 12 H 2.478660 0.000000 13 H 5.056539 2.924713 0.000000 14 H 5.848943 5.225104 3.922347 0.000000 15 S 5.922824 4.407030 2.330504 2.345953 0.000000 16 O 7.348182 5.658840 3.211204 3.322259 1.471818 17 O 6.185581 4.740709 2.405099 2.134302 1.496698 18 H 4.898016 2.797380 1.771843 4.429401 2.522105 19 H 5.987443 5.462738 4.502042 1.755519 2.524820 16 17 18 19 16 O 0.000000 17 O 2.217031 0.000000 18 H 3.321035 3.464247 0.000000 19 H 3.338813 3.243813 4.296919 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674076 0.711240 -0.083166 2 6 0 0.686353 -0.717626 -0.119827 3 6 0 1.898544 -1.401042 -0.085990 4 6 0 3.103744 -0.684487 0.003493 5 6 0 3.090478 0.706746 0.070470 6 6 0 1.873684 1.407451 0.028839 7 6 0 -0.657065 1.414700 -0.193805 8 6 0 -0.639885 -1.403226 -0.156938 9 1 0 1.916404 -2.490332 -0.111742 10 1 0 4.047670 -1.227921 0.031847 11 1 0 4.023405 1.262726 0.157021 12 1 0 1.874262 2.495746 0.089213 13 1 0 -0.948466 2.016839 0.686545 14 1 0 -0.849861 -1.901797 0.825751 15 16 0 -1.755701 0.011760 -0.184821 16 8 0 -3.194483 0.047977 -0.492784 17 8 0 -1.899693 -0.105171 1.300339 18 1 0 -0.646829 2.102242 -1.057344 19 1 0 -0.751536 -2.190629 -0.903051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6870036 0.6876910 0.5943534 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9680607936 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000895 0.000934 -0.001299 Ang= 0.21 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) = -0.237665033209E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9993 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 -0.002513666 -0.000609936 0.001400802 2 6 -0.002455025 0.000170176 -0.001389382 3 6 -0.000338403 0.001118358 0.000407816 4 6 0.000755760 -0.001327768 0.000204846 5 6 -0.000765476 -0.000872930 -0.000160378 6 6 -0.000309842 0.000954829 -0.000577014 7 6 0.017072757 0.004903012 -0.034284659 8 6 -0.011029434 0.003826211 -0.036685646 9 1 -0.000360394 -0.000198359 -0.000061873 10 1 -0.000223812 0.000100944 -0.000008824 11 1 0.000287809 0.000128239 0.000069891 12 1 0.000303670 -0.000143839 -0.000106842 13 1 -0.004020897 0.004896180 0.004499405 14 1 0.003713101 0.000681363 0.001748354 15 16 0.013610308 -0.044909404 0.116614066 16 8 -0.003738369 0.022284793 -0.063348259 17 8 -0.010460474 0.010840994 0.013209355 18 1 -0.000436552 -0.003098728 0.001663223 19 1 0.000908938 0.001255865 -0.003194880 ------------------------------------------------------------------- Cartesian Forces: Max 0.116614066 RMS 0.020444889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024409365 RMS 0.007070949 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -5.87D-03 DEPred=-5.14D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 4.1709D+00 1.0678D+00 Trust test= 1.14D+00 RLast= 3.56D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01289 0.01482 0.01750 0.02085 0.02125 Eigenvalues --- 0.02134 0.02188 0.02203 0.02238 0.02962 Eigenvalues --- 0.03157 0.05255 0.06898 0.07389 0.08087 Eigenvalues --- 0.08796 0.09225 0.09661 0.09970 0.15589 Eigenvalues --- 0.15987 0.15999 0.16008 0.16849 0.18983 Eigenvalues --- 0.22000 0.22543 0.23307 0.24318 0.24816 Eigenvalues --- 0.33635 0.33655 0.33800 0.33807 0.35027 Eigenvalues --- 0.35721 0.35996 0.36519 0.37165 0.38164 Eigenvalues --- 0.38299 0.41930 0.44369 0.46381 0.47652 Eigenvalues --- 0.49674 0.56446 0.82775 1.20750 2.05357 Eigenvalues --- 2.49633 RFO step: Lambda=-7.80494318D-03 EMin= 1.28935886D-02 Quartic linear search produced a step of 0.44063. Iteration 1 RMS(Cart)= 0.02723274 RMS(Int)= 0.00116765 Iteration 2 RMS(Cart)= 0.00093158 RMS(Int)= 0.00071692 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00071692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70115 -0.00505 -0.00678 -0.01435 -0.02100 2.68015 R2 2.62958 0.00007 0.00446 0.00301 0.00752 2.63710 R3 2.85282 -0.00559 -0.00280 -0.00625 -0.00852 2.84430 R4 2.63046 -0.00020 0.00360 0.00147 0.00512 2.63558 R5 2.82217 -0.00018 0.00043 0.00263 0.00252 2.82469 R6 2.65503 -0.00113 -0.00160 -0.00672 -0.00838 2.64665 R7 2.05931 -0.00035 0.00005 -0.00090 -0.00085 2.05846 R8 2.63221 0.00002 0.00435 0.00444 0.00869 2.64091 R9 2.05895 -0.00003 -0.00051 -0.00111 -0.00163 2.05733 R10 2.65458 -0.00105 -0.00220 -0.00689 -0.00913 2.64545 R11 2.05881 -0.00002 -0.00033 -0.00086 -0.00119 2.05762 R12 2.05974 -0.00032 -0.00004 -0.00118 -0.00122 2.05852 R13 2.08941 0.00495 0.00277 0.02417 0.02695 2.11636 R14 3.36739 0.00069 0.00221 -0.02537 -0.02277 3.34462 R15 2.08600 -0.00093 -0.00769 -0.00992 -0.01761 2.06839 R16 2.11981 0.00315 -0.00383 -0.00203 -0.00586 2.11396 R17 3.40571 0.00266 -0.00796 -0.02489 -0.03326 3.37245 R18 2.06071 0.00262 -0.00171 0.00379 0.00209 2.06280 R19 2.78133 -0.01296 -0.00663 -0.03199 -0.03862 2.74271 R20 2.82835 0.01173 0.00270 0.00034 0.00304 2.83139 A1 2.08840 0.00148 0.00128 0.00431 0.00549 2.09390 A2 2.06179 -0.00312 -0.00227 -0.00723 -0.00897 2.05282 A3 2.13283 0.00158 0.00111 0.00275 0.00338 2.13621 A4 2.09168 -0.00013 0.00182 0.00171 0.00325 2.09493 A5 2.03971 0.00026 -0.00355 -0.01195 -0.01666 2.02306 A6 2.15144 -0.00005 0.00295 0.01108 0.01339 2.16483 A7 2.09227 -0.00009 -0.00208 -0.00331 -0.00529 2.08698 A8 2.09956 -0.00018 -0.00045 -0.00215 -0.00265 2.09690 A9 2.09122 0.00028 0.00252 0.00546 0.00793 2.09915 A10 2.09936 0.00002 0.00037 0.00122 0.00153 2.10089 A11 2.08339 0.00024 0.00116 0.00294 0.00411 2.08750 A12 2.10037 -0.00025 -0.00150 -0.00410 -0.00558 2.09479 A13 2.10022 -0.00044 0.00051 0.00069 0.00116 2.10138 A14 2.10061 -0.00009 -0.00158 -0.00415 -0.00571 2.09490 A15 2.08236 0.00054 0.00107 0.00346 0.00455 2.08691 A16 2.09389 -0.00079 -0.00199 -0.00480 -0.00668 2.08721 A17 2.09957 0.00026 -0.00051 -0.00010 -0.00067 2.09889 A18 2.08972 0.00053 0.00250 0.00488 0.00732 2.09704 A19 2.01286 -0.00077 -0.01280 -0.03845 -0.05121 1.96164 A20 1.74812 0.00720 0.00718 0.01606 0.02165 1.76977 A21 1.91706 -0.00499 0.01540 0.00457 0.01537 1.93243 A22 1.83616 -0.00260 -0.02983 -0.01763 -0.04750 1.78866 A23 1.86096 0.00068 -0.00323 -0.00466 -0.00603 1.85494 A24 2.09444 0.00070 0.02332 0.03735 0.05888 2.15332 A25 1.92677 0.00068 0.00474 0.00635 0.01083 1.93760 A26 1.76172 0.00347 0.00997 0.01561 0.02461 1.78633 A27 2.02574 -0.00450 -0.01024 -0.03031 -0.03997 1.98577 A28 1.81998 -0.00264 -0.00953 0.00766 -0.00223 1.81776 A29 1.83308 0.00038 0.00048 0.00049 0.00085 1.83393 A30 2.08627 0.00266 0.00467 0.00426 0.00980 2.09607 A31 1.80956 -0.00841 -0.00993 -0.01243 -0.02250 1.78706 A32 2.19232 -0.00362 -0.01337 0.05468 0.03992 2.23223 A33 1.69696 -0.00248 0.00336 -0.00612 -0.00231 1.69465 A34 2.24951 0.00369 0.02151 -0.05364 -0.03196 2.21755 A35 1.55367 0.01361 0.02910 -0.00050 0.02844 1.58211 A36 1.68656 0.01741 -0.01902 0.03645 0.01700 1.70355 D1 -0.03536 0.00072 -0.00755 -0.01005 -0.01766 -0.05302 D2 3.07834 0.00368 0.01637 0.02272 0.03840 3.11674 D3 3.08736 -0.00296 -0.00221 -0.02022 -0.02285 3.06450 D4 -0.08213 0.00000 0.02171 0.01255 0.03321 -0.04892 D5 0.02862 -0.00157 0.00276 0.00011 0.00272 0.03134 D6 -3.10804 -0.00137 0.00385 0.00357 0.00730 -3.10074 D7 -3.09330 0.00232 -0.00275 0.01081 0.00830 -3.08500 D8 0.05322 0.00251 -0.00166 0.01427 0.01288 0.06610 D9 2.04697 0.00820 -0.03052 -0.02565 -0.05538 1.99159 D10 0.08681 0.00733 0.00579 0.00054 0.00659 0.09340 D11 -2.13339 0.00475 -0.03165 -0.05507 -0.08672 -2.22011 D12 -1.11401 0.00442 -0.02503 -0.03608 -0.06068 -1.17470 D13 -3.07417 0.00355 0.01127 -0.00989 0.00129 -3.07288 D14 0.98881 0.00097 -0.02616 -0.06550 -0.09202 0.89679 D15 0.01600 0.00060 0.00843 0.01425 0.02284 0.03883 D16 3.13965 0.00080 0.00755 0.01432 0.02208 -3.12146 D17 -3.09583 -0.00257 -0.01677 -0.02031 -0.03750 -3.13333 D18 0.02782 -0.00236 -0.01765 -0.02024 -0.03826 -0.01044 D19 -1.89042 -0.00578 -0.03007 -0.03435 -0.06443 -1.95485 D20 0.02713 -0.00689 -0.03459 -0.01635 -0.05127 -0.02414 D21 2.31007 -0.00366 -0.02720 -0.01864 -0.04607 2.26400 D22 1.22223 -0.00271 -0.00533 -0.00054 -0.00606 1.21617 D23 3.13978 -0.00383 -0.00984 0.01746 0.00710 -3.13631 D24 -0.86046 -0.00059 -0.00245 0.01517 0.01230 -0.84817 D25 0.00995 -0.00109 -0.00464 -0.00879 -0.01355 -0.00359 D26 3.13901 -0.00022 -0.00232 -0.00288 -0.00518 3.13383 D27 -3.11378 -0.00129 -0.00374 -0.00878 -0.01267 -3.12645 D28 0.01528 -0.00042 -0.00142 -0.00287 -0.00431 0.01097 D29 -0.01684 0.00026 -0.00016 -0.00111 -0.00123 -0.01807 D30 3.12331 0.00082 0.00002 -0.00089 -0.00077 3.12254 D31 3.13741 -0.00062 -0.00254 -0.00713 -0.00970 3.12771 D32 -0.00562 -0.00006 -0.00236 -0.00691 -0.00924 -0.01486 D33 -0.00278 0.00111 0.00106 0.00547 0.00669 0.00391 D34 3.13390 0.00092 -0.00002 0.00201 0.00210 3.13600 D35 3.14023 0.00056 0.00089 0.00526 0.00624 -3.13672 D36 -0.00627 0.00037 -0.00020 0.00180 0.00165 -0.00462 D37 -0.06074 -0.01011 -0.02420 -0.00927 -0.03337 -0.09410 D38 -2.95298 0.02136 -0.02046 0.04513 0.02549 -2.92749 D39 1.52317 0.00231 0.00571 -0.01290 -0.00744 1.51572 D40 -2.15408 -0.01132 -0.00165 0.03267 0.03058 -2.12350 D41 1.23686 0.02015 0.00209 0.08707 0.08944 1.32630 D42 -0.57018 0.00110 0.02826 0.02903 0.05650 -0.51367 D43 2.03553 -0.01054 0.01106 0.02920 0.04165 2.07718 D44 -0.85671 0.02093 0.01480 0.08360 0.10051 -0.75620 D45 -2.66375 0.00188 0.04097 0.02556 0.06757 -2.59618 D46 0.02375 0.01005 0.03420 0.01460 0.04874 0.07249 D47 2.90465 -0.02441 0.02371 -0.02040 0.00478 2.90943 D48 -1.67273 0.00940 0.02320 0.02119 0.04509 -1.62764 D49 2.02298 0.01120 0.04002 0.02974 0.06902 2.09200 D50 -1.37930 -0.02326 0.02953 -0.00526 0.02506 -1.35424 D51 0.32650 0.01055 0.02902 0.03633 0.06537 0.39187 D52 -2.22076 0.01119 0.03608 0.03867 0.07404 -2.14671 D53 0.66015 -0.02327 0.02558 0.00367 0.03008 0.69023 D54 2.36595 0.01054 0.02507 0.04526 0.07039 2.43634 Item Value Threshold Converged? Maximum Force 0.024409 0.000450 NO RMS Force 0.007071 0.000300 NO Maximum Displacement 0.112499 0.001800 NO RMS Displacement 0.027477 0.001200 NO Predicted change in Energy=-4.514965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.219386 -0.376288 0.019044 2 6 0 -2.802653 -0.425687 -0.024859 3 6 0 -2.065178 0.755419 -0.104084 4 6 0 -2.730430 1.987830 -0.092585 5 6 0 -4.124411 2.037562 -0.006735 6 6 0 -4.873450 0.856119 0.046982 7 6 0 -4.964028 -1.684202 0.001552 8 6 0 -2.196180 -1.791875 -0.018747 9 1 0 -0.977780 0.718842 -0.156832 10 1 0 -2.154781 2.910276 -0.147072 11 1 0 -4.634758 2.999039 0.019691 12 1 0 -5.959510 0.899627 0.119116 13 1 0 -5.514216 -1.874754 0.958224 14 1 0 -1.645404 -1.982049 0.936174 15 16 0 -3.631965 -2.846360 0.088306 16 8 0 -3.683197 -4.279494 -0.135318 17 8 0 -3.514998 -2.882701 1.581597 18 1 0 -5.717618 -1.690190 -0.792234 19 1 0 -1.458834 -1.949593 -0.808055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418273 0.000000 3 C 2.436500 1.394688 0.000000 4 C 2.796159 2.415547 1.400546 0.000000 5 C 2.415855 2.795526 2.427717 1.397508 0.000000 6 C 1.395495 2.436471 2.814135 2.427506 1.399912 7 C 1.505138 2.501220 3.790283 4.299029 3.815306 8 C 2.469550 1.494763 2.552087 3.817990 4.287517 9 H 3.426113 2.158130 1.089291 2.164772 3.415090 10 H 3.884802 3.400489 2.157148 1.088690 2.158881 11 H 3.400789 3.884242 3.413487 2.159077 1.088848 12 H 2.160094 3.426796 3.903387 3.414083 2.162943 13 H 2.191813 3.227820 4.465666 4.875779 4.262502 14 H 3.169382 2.164503 2.958391 4.242118 4.815790 15 S 2.539905 2.561293 3.932511 4.920862 4.909606 16 O 3.942886 3.954667 5.288602 6.339476 6.333751 17 O 3.036420 3.020771 4.263733 5.209656 5.206071 18 H 2.151560 3.268770 4.449143 4.789639 4.129340 19 H 3.283295 2.177507 2.860126 4.199067 4.862594 6 7 8 9 10 6 C 0.000000 7 C 2.542342 0.000000 8 C 3.766161 2.770016 0.000000 9 H 3.903413 4.657240 2.794148 0.000000 10 H 3.412973 5.387318 4.704084 2.487531 0.000000 11 H 2.156345 4.694837 5.375964 4.313229 2.487162 12 H 1.089322 2.771458 4.628805 4.992640 4.311558 13 H 2.949341 1.119928 3.459871 5.343159 5.950126 14 H 4.389322 3.460563 1.118657 2.989180 5.036639 15 S 3.905297 1.769895 1.784623 4.451456 5.947801 16 O 5.274890 2.897379 2.900528 5.683583 7.350442 17 O 4.263709 2.456141 2.343136 4.736109 6.196538 18 H 2.810799 1.094546 3.606820 5.354740 5.854429 19 H 4.501412 3.607254 1.091587 2.788558 4.953743 11 12 13 14 15 11 H 0.000000 12 H 2.484429 0.000000 13 H 5.040649 2.932503 0.000000 14 H 5.881107 5.251966 3.870363 0.000000 15 S 5.931188 4.410309 2.289901 2.326443 0.000000 16 O 7.342108 5.663006 3.214225 3.252530 1.451381 17 O 6.187752 4.735028 2.324096 2.173276 1.498305 18 H 4.880643 2.756124 1.771875 4.433453 2.542052 19 H 5.938065 5.406827 4.423965 1.754479 2.515979 16 17 18 19 16 O 0.000000 17 O 2.219711 0.000000 18 H 3.357813 3.450897 0.000000 19 H 3.290714 3.287695 4.266706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680053 0.702242 -0.086166 2 6 0 0.687213 -0.715990 -0.094328 3 6 0 1.897819 -1.408035 -0.068582 4 6 0 3.100301 -0.694600 0.012532 5 6 0 3.091288 0.701961 0.063169 6 6 0 1.881759 1.404910 0.011647 7 6 0 -0.650202 1.394040 -0.217601 8 6 0 -0.652082 -1.375550 -0.169062 9 1 0 1.906029 -2.497004 -0.093747 10 1 0 4.045239 -1.234584 0.039996 11 1 0 4.028476 1.250341 0.144094 12 1 0 1.879103 2.493298 0.056672 13 1 0 -0.930085 1.959888 0.707451 14 1 0 -0.890109 -1.909498 0.784687 15 16 0 -1.764735 0.019732 -0.177309 16 8 0 -3.178816 0.008811 -0.504057 17 8 0 -1.904736 -0.061429 1.312231 18 1 0 -0.626974 2.126847 -1.030302 19 1 0 -0.724402 -2.137932 -0.946947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7072200 0.6870912 0.5957574 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4117458161 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004232 0.000387 0.000913 Ang= 0.50 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) = -0.308095304675E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006870161 0.001438069 -0.000517203 2 6 0.001095080 -0.001818381 -0.004800704 3 6 0.000529257 -0.000599267 0.001853375 4 6 -0.000922774 -0.000158689 -0.000095990 5 6 0.001127943 0.000520016 -0.000013226 6 6 -0.000178310 -0.000788838 0.000178607 7 6 0.008662642 0.004214388 -0.019875678 8 6 -0.003638799 0.005922758 -0.034127474 9 1 -0.000227818 0.000109500 0.000142872 10 1 0.000154403 0.000409383 0.000096939 11 1 -0.000009082 0.000374125 -0.000051188 12 1 0.000210740 0.000003337 -0.000373376 13 1 -0.005689256 0.005490906 0.000880047 14 1 0.004850951 0.001702528 0.002646081 15 16 0.015639179 -0.029472785 0.112398975 16 8 -0.005385420 0.007316786 -0.064397223 17 8 -0.010441712 0.010486986 0.011377993 18 1 -0.000624943 -0.004508985 -0.002174654 19 1 0.001718080 -0.000641837 -0.003148174 ------------------------------------------------------------------- Cartesian Forces: Max 0.112398975 RMS 0.018846541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023749831 RMS 0.006635802 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -7.04D-03 DEPred=-4.51D-03 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 4.1709D+00 1.0289D+00 Trust test= 1.56D+00 RLast= 3.43D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.01544 0.01766 0.02085 0.02126 Eigenvalues --- 0.02133 0.02187 0.02208 0.02236 0.03084 Eigenvalues --- 0.03264 0.04299 0.06983 0.07612 0.08279 Eigenvalues --- 0.08875 0.09098 0.09834 0.10477 0.15662 Eigenvalues --- 0.15991 0.16000 0.16007 0.17403 0.19143 Eigenvalues --- 0.22000 0.22534 0.23623 0.24687 0.24835 Eigenvalues --- 0.31546 0.33639 0.33655 0.33800 0.33809 Eigenvalues --- 0.35213 0.35678 0.36517 0.37089 0.38195 Eigenvalues --- 0.38753 0.41928 0.42641 0.45905 0.47089 Eigenvalues --- 0.47685 0.55334 0.57602 1.01746 2.06527 Eigenvalues --- 2.52329 RFO step: Lambda=-1.25734480D-02 EMin= 1.16116855D-02 Quartic linear search produced a step of 1.29013. Iteration 1 RMS(Cart)= 0.05030540 RMS(Int)= 0.00252320 Iteration 2 RMS(Cart)= 0.00245518 RMS(Int)= 0.00146788 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00146788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68015 0.00270 -0.02710 0.01095 -0.01667 2.66347 R2 2.63710 -0.00025 0.00970 0.00983 0.01962 2.65672 R3 2.84430 -0.00224 -0.01099 -0.00669 -0.01720 2.82710 R4 2.63558 -0.00010 0.00660 0.00981 0.01657 2.65215 R5 2.82469 0.00033 0.00325 0.00390 0.00597 2.83066 R6 2.64665 0.00038 -0.01081 -0.00348 -0.01437 2.63228 R7 2.05846 -0.00024 -0.00110 -0.00107 -0.00217 2.05629 R8 2.64091 -0.00066 0.01121 0.00527 0.01623 2.65714 R9 2.05733 0.00042 -0.00210 0.00174 -0.00036 2.05697 R10 2.64545 0.00090 -0.01178 -0.00235 -0.01430 2.63115 R11 2.05762 0.00033 -0.00153 0.00168 0.00015 2.05777 R12 2.05852 -0.00023 -0.00158 -0.00091 -0.00249 2.05603 R13 2.11636 0.00261 0.03477 0.01660 0.05137 2.16772 R14 3.34462 0.00559 -0.02937 0.04459 0.01637 3.36099 R15 2.06839 0.00203 -0.02272 -0.00889 -0.03161 2.03678 R16 2.11396 0.00436 -0.00756 0.00041 -0.00715 2.10681 R17 3.37245 0.00739 -0.04291 0.01472 -0.02815 3.34430 R18 2.06280 0.00353 0.00269 0.00465 0.00734 2.07014 R19 2.74271 0.00289 -0.04982 -0.00304 -0.05286 2.68985 R20 2.83139 0.01027 0.00392 0.02387 0.02779 2.85917 A1 2.09390 0.00019 0.00708 -0.00065 0.00661 2.10050 A2 2.05282 -0.00204 -0.01157 -0.00324 -0.01427 2.03854 A3 2.13621 0.00178 0.00436 0.00392 0.00752 2.14373 A4 2.09493 -0.00088 0.00420 -0.00235 0.00114 2.09607 A5 2.02306 0.00257 -0.02149 0.01227 -0.01200 2.01105 A6 2.16483 -0.00176 0.01728 -0.01012 0.00579 2.17062 A7 2.08698 0.00041 -0.00683 0.00001 -0.00651 2.08047 A8 2.09690 -0.00012 -0.00342 -0.00073 -0.00431 2.09259 A9 2.09915 -0.00028 0.01023 0.00077 0.01084 2.11000 A10 2.10089 0.00037 0.00198 0.00272 0.00456 2.10545 A11 2.08750 -0.00009 0.00531 0.00135 0.00668 2.09417 A12 2.09479 -0.00028 -0.00720 -0.00407 -0.01125 2.08354 A13 2.10138 0.00002 0.00149 0.00196 0.00326 2.10464 A14 2.09490 -0.00018 -0.00737 -0.00424 -0.01151 2.08339 A15 2.08691 0.00017 0.00587 0.00227 0.00824 2.09515 A16 2.08721 -0.00006 -0.00862 -0.00089 -0.00938 2.07783 A17 2.09889 0.00004 -0.00087 -0.00225 -0.00321 2.09569 A18 2.09704 0.00002 0.00945 0.00313 0.01250 2.10955 A19 1.96164 0.00139 -0.06607 -0.00813 -0.07379 1.88785 A20 1.76977 0.00270 0.02793 0.00159 0.02759 1.79736 A21 1.93243 -0.00304 0.01983 0.03397 0.04616 1.97860 A22 1.78866 0.00121 -0.06128 0.02410 -0.03667 1.75200 A23 1.85494 -0.00064 -0.00777 -0.01028 -0.01506 1.83988 A24 2.15332 -0.00102 0.07597 -0.04222 0.02832 2.18164 A25 1.93760 0.00121 0.01398 0.01853 0.03151 1.96911 A26 1.78633 -0.00086 0.03175 -0.00349 0.02705 1.81338 A27 1.98577 -0.00195 -0.05157 -0.01884 -0.06977 1.91600 A28 1.81776 -0.00053 -0.00287 0.01873 0.01386 1.83161 A29 1.83393 -0.00061 0.00109 -0.00505 -0.00377 1.83016 A30 2.09607 0.00295 0.01264 -0.00396 0.01002 2.10609 A31 1.78706 -0.00331 -0.02902 -0.00732 -0.03786 1.74920 A32 2.23223 -0.00874 0.05150 -0.06332 -0.01835 2.21388 A33 1.69465 -0.00282 -0.00298 0.04164 0.03984 1.73449 A34 2.21755 0.00256 -0.04123 0.04641 0.00039 2.21794 A35 1.58211 0.01252 0.03669 0.00898 0.04610 1.62820 A36 1.70355 0.01771 0.02193 0.02678 0.04900 1.75255 D1 -0.05302 0.00131 -0.02279 0.01973 -0.00350 -0.05652 D2 3.11674 0.00387 0.04954 0.02755 0.07546 -3.09099 D3 3.06450 -0.00213 -0.02949 0.02121 -0.00927 3.05523 D4 -0.04892 0.00043 0.04284 0.02903 0.06968 0.02076 D5 0.03134 -0.00183 0.00351 -0.01193 -0.00841 0.02293 D6 -3.10074 -0.00161 0.00941 -0.01064 -0.00135 -3.10209 D7 -3.08500 0.00184 0.01071 -0.01339 -0.00197 -3.08697 D8 0.06610 0.00206 0.01662 -0.01209 0.00509 0.07119 D9 1.99159 0.00887 -0.07144 0.01263 -0.05775 1.93384 D10 0.09340 0.00564 0.00850 -0.01272 -0.00404 0.08936 D11 -2.22011 0.00690 -0.11188 0.01727 -0.09554 -2.31565 D12 -1.17470 0.00531 -0.07829 0.01408 -0.06370 -1.23840 D13 -3.07288 0.00208 0.00166 -0.01127 -0.00999 -3.08287 D14 0.89679 0.00335 -0.11872 0.01872 -0.10149 0.79530 D15 0.03883 0.00007 0.02946 -0.01469 0.01528 0.05412 D16 -3.12146 0.00039 0.02848 -0.01187 0.01702 -3.10444 D17 -3.13333 -0.00263 -0.04838 -0.02279 -0.07159 3.07826 D18 -0.01044 -0.00232 -0.04936 -0.01997 -0.06985 -0.08029 D19 -1.95485 -0.00558 -0.08312 -0.05551 -0.13928 -2.09413 D20 -0.02414 -0.00615 -0.06614 -0.02894 -0.09601 -0.12015 D21 2.26400 -0.00435 -0.05944 -0.04944 -0.10917 2.15483 D22 1.21617 -0.00293 -0.00782 -0.04750 -0.05640 1.15976 D23 -3.13631 -0.00350 0.00916 -0.02093 -0.01314 3.13374 D24 -0.84817 -0.00169 0.01586 -0.04143 -0.02629 -0.87446 D25 -0.00359 -0.00093 -0.01748 0.00214 -0.01557 -0.01916 D26 3.13383 -0.00013 -0.00669 0.00259 -0.00413 3.12970 D27 -3.12645 -0.00125 -0.01635 -0.00066 -0.01716 3.13957 D28 0.01097 -0.00045 -0.00556 -0.00021 -0.00573 0.00524 D29 -0.01807 0.00037 -0.00159 0.00550 0.00384 -0.01424 D30 3.12254 0.00086 -0.00099 0.00442 0.00354 3.12609 D31 3.12771 -0.00043 -0.01251 0.00504 -0.00757 3.12014 D32 -0.01486 0.00005 -0.01192 0.00395 -0.00787 -0.02273 D33 0.00391 0.00100 0.00863 -0.00056 0.00835 0.01225 D34 3.13600 0.00078 0.00270 -0.00188 0.00114 3.13714 D35 -3.13672 0.00052 0.00805 0.00052 0.00866 -3.12806 D36 -0.00462 0.00030 0.00212 -0.00080 0.00145 -0.00318 D37 -0.09410 -0.00824 -0.04305 -0.00495 -0.04742 -0.14152 D38 -2.92749 0.02148 0.03289 0.06116 0.09382 -2.83367 D39 1.51572 0.00361 -0.00960 0.01271 0.00254 1.51827 D40 -2.12350 -0.01108 0.03945 -0.00479 0.03485 -2.08864 D41 1.32630 0.01865 0.11539 0.06131 0.17610 1.50240 D42 -0.51367 0.00077 0.07290 0.01286 0.08482 -0.42885 D43 2.07718 -0.01064 0.05373 0.01422 0.07058 2.14776 D44 -0.75620 0.01908 0.12967 0.08032 0.21182 -0.54439 D45 -2.59618 0.00121 0.08718 0.03187 0.12054 -2.47564 D46 0.07249 0.00835 0.06288 0.01819 0.08045 0.15294 D47 2.90943 -0.02375 0.00616 -0.07362 -0.06583 2.84361 D48 -1.62764 0.00859 0.05817 -0.02619 0.03264 -1.59501 D49 2.09200 0.00915 0.08905 0.04394 0.13193 2.22393 D50 -1.35424 -0.02295 0.03233 -0.04787 -0.01435 -1.36858 D51 0.39187 0.00938 0.08434 -0.00043 0.08412 0.47599 D52 -2.14671 0.00966 0.09553 0.04973 0.14404 -2.00268 D53 0.69023 -0.02244 0.03881 -0.04208 -0.00224 0.68799 D54 2.43634 0.00990 0.09081 0.00535 0.09622 2.53256 Item Value Threshold Converged? Maximum Force 0.023750 0.000450 NO RMS Force 0.006636 0.000300 NO Maximum Displacement 0.168141 0.001800 NO RMS Displacement 0.050855 0.001200 NO Predicted change in Energy=-1.021920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.218022 -0.372268 0.020025 2 6 0 -2.809542 -0.424161 0.026388 3 6 0 -2.061289 0.760519 -0.053252 4 6 0 -2.726259 1.984339 -0.072470 5 6 0 -4.130896 2.037172 -0.036186 6 6 0 -4.883168 0.866187 0.002580 7 6 0 -4.941136 -1.681653 -0.007192 8 6 0 -2.221226 -1.800816 -0.023377 9 1 0 -0.974524 0.714638 -0.083064 10 1 0 -2.158149 2.911461 -0.122795 11 1 0 -4.629115 3.005436 -0.037417 12 1 0 -5.970109 0.901798 0.034905 13 1 0 -5.458109 -1.825838 1.006617 14 1 0 -1.584393 -2.031192 0.862238 15 16 0 -3.623924 -2.868480 0.133051 16 8 0 -3.686777 -4.254804 -0.183568 17 8 0 -3.513211 -2.936972 1.640448 18 1 0 -5.731119 -1.718545 -0.739489 19 1 0 -1.547811 -1.885297 -0.883277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409450 0.000000 3 C 2.437227 1.403457 0.000000 4 C 2.790610 2.411966 1.392943 0.000000 5 C 2.411669 2.794289 2.431750 1.406098 0.000000 6 C 1.405878 2.442435 2.824409 2.430669 1.392344 7 C 1.496036 2.475097 3.776221 4.283624 3.806178 8 C 2.455571 1.497922 2.566497 3.819013 4.286858 9 H 3.422319 2.162437 1.088141 2.163522 3.422569 10 H 3.878962 3.401903 2.154245 1.088503 2.159540 11 H 3.403113 3.882918 3.410811 2.159798 1.088925 12 H 2.166396 3.427451 3.912366 3.421401 2.162598 13 H 2.150360 3.152849 4.398972 4.810913 4.215659 14 H 3.224493 2.186820 2.976441 4.278086 4.882973 15 S 2.568425 2.578622 3.955525 4.939422 4.934682 16 O 3.923998 3.935410 5.273771 6.313623 6.309352 17 O 3.114521 3.068316 4.318349 5.269979 5.285333 18 H 2.163050 3.285972 4.481555 4.815126 4.142554 19 H 3.199256 2.134098 2.820096 4.125557 4.772384 6 7 8 9 10 6 C 0.000000 7 C 2.548518 0.000000 8 C 3.768224 2.722567 0.000000 9 H 3.912519 4.634865 2.808084 0.000000 10 H 3.409486 5.371692 4.713747 2.495712 0.000000 11 H 2.154653 4.697560 5.375702 4.313453 2.474226 12 H 1.088004 2.781147 4.621865 5.000481 4.312152 13 H 2.930127 1.147109 3.396900 5.267254 5.882798 14 H 4.473895 3.485084 1.114875 2.967341 5.072406 15 S 3.943407 1.778559 1.769728 4.461475 5.968390 16 O 5.262181 2.868036 2.862789 5.662311 7.327739 17 O 4.361584 2.515852 2.393406 4.769663 6.256948 18 H 2.819667 1.077819 3.583146 5.382979 5.880763 19 H 4.413616 3.510506 1.095469 2.780046 4.894868 11 12 13 14 15 11 H 0.000000 12 H 2.495754 0.000000 13 H 5.011830 2.940471 0.000000 14 H 5.953766 5.340544 3.881842 0.000000 15 S 5.961741 4.441758 2.283519 2.322166 0.000000 16 O 7.322598 5.643747 3.233270 3.233912 1.423408 17 O 6.274766 4.832212 2.327873 2.268565 1.513009 18 H 4.901358 2.742808 1.770574 4.456301 2.554202 19 H 5.842018 5.307323 4.343463 1.751984 2.511935 16 17 18 19 16 O 0.000000 17 O 2.256954 0.000000 18 H 3.304693 3.473872 0.000000 19 H 3.267926 3.367196 4.189099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692340 0.701522 -0.077158 2 6 0 0.689603 -0.707876 -0.065328 3 6 0 1.902443 -1.413882 -0.049015 4 6 0 3.100020 -0.705936 0.021048 5 6 0 3.100557 0.699826 0.051837 6 6 0 1.904359 1.410171 -0.004209 7 6 0 -0.635677 1.377547 -0.209391 8 6 0 -0.657663 -1.344922 -0.216386 9 1 0 1.897174 -2.501701 -0.074953 10 1 0 4.047646 -1.240947 0.045662 11 1 0 4.047966 1.232120 0.121389 12 1 0 1.899194 2.497811 0.023447 13 1 0 -0.875305 1.893127 0.786910 14 1 0 -0.932821 -1.985987 0.653251 15 16 0 -1.782779 0.019575 -0.151575 16 8 0 -3.142065 0.031870 -0.573809 17 8 0 -1.962823 -0.087466 1.346865 18 1 0 -0.643977 2.162783 -0.947652 19 1 0 -0.652203 -2.024350 -1.075687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6909769 0.6810495 0.5938712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0094353089 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005866 0.002009 0.001147 Ang= -0.72 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) = -0.450578088406E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9987 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 -0.008271192 0.006078320 -0.004520382 2 6 0.003257057 -0.000332115 -0.007984788 3 6 -0.001175274 -0.006286077 0.003771075 4 6 -0.004484022 0.002160196 -0.000466289 5 6 0.004757906 0.002459275 0.000252579 6 6 0.002679877 -0.006842921 0.001674540 7 6 0.006958068 -0.003450983 0.009136402 8 6 0.002391288 0.007048735 -0.028554473 9 1 0.000078237 0.000323359 0.000289163 10 1 0.000494681 0.000407704 0.000224980 11 1 -0.000341708 0.000221713 -0.000259873 12 1 0.000089636 0.000116125 -0.000692280 13 1 -0.003907229 0.004516610 -0.008038218 14 1 0.004256587 0.003335441 0.002996225 15 16 0.009579510 -0.001418429 0.112625609 16 8 -0.004894891 -0.009793694 -0.060220397 17 8 -0.010634895 0.010101960 -0.009039312 18 1 -0.002949635 -0.004616499 -0.008139570 19 1 0.002115998 -0.004028719 -0.003054993 ------------------------------------------------------------------- Cartesian Forces: Max 0.112625609 RMS 0.018000112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023149903 RMS 0.006368067 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.42D-02 DEPred=-1.02D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 4.1709D+00 1.6763D+00 Trust test= 1.39D+00 RLast= 5.59D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.01564 0.01756 0.02084 0.02127 Eigenvalues --- 0.02132 0.02186 0.02207 0.02235 0.02891 Eigenvalues --- 0.03237 0.04116 0.07012 0.08024 0.08367 Eigenvalues --- 0.08655 0.09207 0.09889 0.11357 0.15613 Eigenvalues --- 0.15991 0.16000 0.16007 0.16891 0.19180 Eigenvalues --- 0.21060 0.21999 0.22663 0.23932 0.24681 Eigenvalues --- 0.25437 0.33638 0.33655 0.33800 0.33809 Eigenvalues --- 0.35280 0.35624 0.36526 0.37073 0.38178 Eigenvalues --- 0.39027 0.39803 0.41955 0.45675 0.46564 Eigenvalues --- 0.47674 0.52215 0.57552 0.99219 2.06255 Eigenvalues --- 2.60301 RFO step: Lambda=-1.33203737D-02 EMin= 1.05738617D-02 Quartic linear search produced a step of 1.10267. Iteration 1 RMS(Cart)= 0.06653686 RMS(Int)= 0.01009088 Iteration 2 RMS(Cart)= 0.00813435 RMS(Int)= 0.00303191 Iteration 3 RMS(Cart)= 0.00010087 RMS(Int)= 0.00303001 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00303001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66347 0.00592 -0.01839 0.01158 -0.00968 2.65380 R2 2.65672 -0.00512 0.02163 -0.00944 0.01219 2.66891 R3 2.82710 0.00111 -0.01896 0.00753 -0.01225 2.81485 R4 2.65215 -0.00408 0.01827 -0.00646 0.01200 2.66415 R5 2.83066 -0.00057 0.00658 0.00653 0.01101 2.84167 R6 2.63228 0.00229 -0.01584 0.00551 -0.01033 2.62195 R7 2.05629 0.00006 -0.00240 0.00078 -0.00161 2.05468 R8 2.65714 -0.00354 0.01790 -0.00572 0.01199 2.66913 R9 2.05697 0.00060 -0.00039 0.00217 0.00178 2.05875 R10 2.63115 0.00291 -0.01577 0.00604 -0.00993 2.62122 R11 2.05777 0.00035 0.00016 0.00152 0.00168 2.05945 R12 2.05603 -0.00011 -0.00275 0.00026 -0.00249 2.05354 R13 2.16772 -0.00591 0.05664 -0.01600 0.04064 2.20836 R14 3.36099 -0.00169 0.01805 0.00991 0.03055 3.39154 R15 2.03678 0.00785 -0.03485 0.01853 -0.01632 2.02046 R16 2.10681 0.00412 -0.00788 0.00206 -0.00582 2.10099 R17 3.34430 0.00847 -0.03104 -0.00366 -0.03240 3.31191 R18 2.07014 0.00401 0.00809 0.00869 0.01678 2.08691 R19 2.68985 0.02315 -0.05829 -0.00268 -0.06097 2.62888 R20 2.85917 -0.01024 0.03064 0.00449 0.03513 2.89431 A1 2.10050 -0.00099 0.00729 -0.00526 0.00285 2.10336 A2 2.03854 -0.00053 -0.01574 0.00393 -0.01306 2.02549 A3 2.14373 0.00146 0.00829 0.00176 0.01042 2.15414 A4 2.09607 -0.00050 0.00126 -0.00065 0.00006 2.09613 A5 2.01105 0.00300 -0.01324 0.01538 -0.00224 2.00881 A6 2.17062 -0.00264 0.00638 -0.01224 -0.00602 2.16460 A7 2.08047 0.00091 -0.00718 0.00502 -0.00198 2.07849 A8 2.09259 -0.00015 -0.00475 -0.00172 -0.00657 2.08602 A9 2.11000 -0.00076 0.01196 -0.00324 0.00862 2.11861 A10 2.10545 -0.00035 0.00503 -0.00314 0.00168 2.10713 A11 2.09417 -0.00004 0.00736 0.00120 0.00862 2.10280 A12 2.08354 0.00039 -0.01241 0.00198 -0.01037 2.07317 A13 2.10464 -0.00024 0.00360 -0.00189 0.00131 2.10595 A14 2.08339 0.00032 -0.01269 0.00158 -0.01091 2.07248 A15 2.09515 -0.00008 0.00909 0.00031 0.00959 2.10475 A16 2.07783 0.00123 -0.01034 0.00718 -0.00337 2.07446 A17 2.09569 -0.00048 -0.00354 -0.00445 -0.00790 2.08778 A18 2.10955 -0.00076 0.01378 -0.00269 0.01119 2.12073 A19 1.88785 0.00395 -0.08137 0.02165 -0.05992 1.82793 A20 1.79736 -0.00156 0.03042 -0.02087 0.01050 1.80786 A21 1.97860 -0.00088 0.05090 0.01765 0.06454 2.04313 A22 1.75200 0.00353 -0.04043 0.03779 -0.00194 1.75006 A23 1.83988 -0.00173 -0.01660 -0.00534 -0.01941 1.82047 A24 2.18164 -0.00173 0.03123 -0.03949 -0.01610 2.16554 A25 1.96911 0.00113 0.03475 0.00233 0.03516 2.00427 A26 1.81338 -0.00541 0.02983 -0.02390 0.00615 1.81954 A27 1.91600 0.00213 -0.07693 0.01049 -0.06729 1.84871 A28 1.83161 0.00206 0.01528 0.03001 0.04177 1.87338 A29 1.83016 -0.00118 -0.00416 -0.00033 -0.00328 1.82688 A30 2.10609 0.00149 0.01105 -0.01697 -0.00638 2.09972 A31 1.74920 0.00339 -0.04175 0.02910 -0.01862 1.73058 A32 2.21388 -0.01001 -0.02023 -0.02189 -0.05904 2.15485 A33 1.73449 -0.00415 0.04393 -0.01886 0.02653 1.76102 A34 2.21794 -0.00505 0.00043 -0.04123 -0.06021 2.15773 A35 1.62820 0.01022 0.05083 0.02668 0.07885 1.70705 A36 1.75255 0.01668 0.05403 0.05659 0.11526 1.86781 D1 -0.05652 0.00171 -0.00386 0.02401 0.01911 -0.03741 D2 -3.09099 0.00331 0.08320 0.00035 0.08169 -3.00931 D3 3.05523 -0.00072 -0.01022 0.03988 0.02842 3.08365 D4 0.02076 0.00088 0.07684 0.01622 0.09099 0.11175 D5 0.02293 -0.00172 -0.00928 -0.00718 -0.01581 0.00712 D6 -3.10209 -0.00159 -0.00149 -0.00955 -0.01084 -3.11294 D7 -3.08697 0.00090 -0.00217 -0.02406 -0.02540 -3.11237 D8 0.07119 0.00104 0.00561 -0.02644 -0.02044 0.05076 D9 1.93384 0.00789 -0.06368 0.01427 -0.04891 1.88493 D10 0.08936 0.00331 -0.00446 -0.02614 -0.03121 0.05815 D11 -2.31565 0.00779 -0.10535 0.03195 -0.07698 -2.39263 D12 -1.23840 0.00534 -0.07024 0.03044 -0.03946 -1.27785 D13 -3.08287 0.00077 -0.01102 -0.00997 -0.02176 -3.10464 D14 0.79530 0.00525 -0.11191 0.04812 -0.06754 0.72776 D15 0.05412 -0.00058 0.01685 -0.02555 -0.00795 0.04616 D16 -3.10444 -0.00021 0.01877 -0.02173 -0.00261 -3.10705 D17 3.07826 -0.00195 -0.07894 0.00225 -0.07610 3.00217 D18 -0.08029 -0.00159 -0.07702 0.00608 -0.07076 -0.15105 D19 -2.09413 -0.00399 -0.15358 -0.01974 -0.17467 -2.26880 D20 -0.12015 -0.00411 -0.10587 0.00308 -0.10397 -0.22412 D21 2.15483 -0.00460 -0.12038 -0.02758 -0.14721 2.00762 D22 1.15976 -0.00248 -0.06219 -0.04545 -0.10975 1.05001 D23 3.13374 -0.00260 -0.01448 -0.02263 -0.03905 3.09469 D24 -0.87446 -0.00310 -0.02899 -0.05329 -0.08230 -0.95676 D25 -0.01916 -0.00052 -0.01717 0.01101 -0.00622 -0.02538 D26 3.12970 0.00002 -0.00456 0.00594 0.00125 3.13095 D27 3.13957 -0.00089 -0.01892 0.00713 -0.01150 3.12807 D28 0.00524 -0.00035 -0.00631 0.00206 -0.00403 0.00121 D29 -0.01424 0.00045 0.00423 0.00559 0.00949 -0.00475 D30 3.12609 0.00076 0.00391 0.00273 0.00653 3.13261 D31 3.12014 -0.00009 -0.00835 0.01063 0.00222 3.12235 D32 -0.02273 0.00022 -0.00867 0.00777 -0.00074 -0.02347 D33 0.01225 0.00063 0.00920 -0.00758 0.00169 0.01395 D34 3.13714 0.00049 0.00126 -0.00520 -0.00356 3.13358 D35 -3.12806 0.00031 0.00954 -0.00469 0.00472 -3.12334 D36 -0.00318 0.00018 0.00160 -0.00232 -0.00053 -0.00371 D37 -0.14152 -0.00532 -0.05229 0.02207 -0.02851 -0.17003 D38 -2.83367 0.01906 0.10346 0.10023 0.19986 -2.63380 D39 1.51827 0.00504 0.00280 0.05121 0.05449 1.57276 D40 -2.08864 -0.01021 0.03843 -0.00710 0.03297 -2.05567 D41 1.50240 0.01417 0.19418 0.07106 0.26134 1.76374 D42 -0.42885 0.00014 0.09352 0.02205 0.11597 -0.31288 D43 2.14776 -0.01002 0.07782 -0.01086 0.06918 2.21694 D44 -0.54439 0.01436 0.23356 0.06730 0.29755 -0.24684 D45 -2.47564 0.00034 0.13291 0.01828 0.15217 -2.32347 D46 0.15294 0.00554 0.08871 -0.01525 0.07140 0.22433 D47 2.84361 -0.02071 -0.07258 -0.08656 -0.15704 2.68657 D48 -1.59501 0.00749 0.03599 -0.00382 0.03144 -1.56357 D49 2.22393 0.00532 0.14548 -0.01030 0.13367 2.35760 D50 -1.36858 -0.02094 -0.01582 -0.08161 -0.09477 -1.46335 D51 0.47599 0.00727 0.09275 0.00113 0.09371 0.56970 D52 -2.00268 0.00636 0.15882 0.00318 0.15975 -1.84292 D53 0.68799 -0.01989 -0.00247 -0.06813 -0.06868 0.61931 D54 2.53256 0.00831 0.10610 0.01462 0.11980 2.65236 Item Value Threshold Converged? Maximum Force 0.023150 0.000450 NO RMS Force 0.006368 0.000300 NO Maximum Displacement 0.245482 0.001800 NO RMS Displacement 0.070270 0.001200 NO Predicted change in Energy=-1.282400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.223714 -0.371593 0.021881 2 6 0 -2.821658 -0.429139 0.077310 3 6 0 -2.062242 0.756870 0.012283 4 6 0 -2.720416 1.976675 -0.050721 5 6 0 -4.131343 2.034772 -0.080861 6 6 0 -4.887922 0.872505 -0.053722 7 6 0 -4.932686 -1.681603 0.020638 8 6 0 -2.235478 -1.810193 -0.024383 9 1 0 -0.976545 0.699134 0.023442 10 1 0 -2.156071 2.907658 -0.091671 11 1 0 -4.614943 3.010551 -0.121829 12 1 0 -5.974118 0.901414 -0.068918 13 1 0 -5.422545 -1.755420 1.079056 14 1 0 -1.490252 -2.060249 0.761871 15 16 0 -3.607041 -2.878459 0.197382 16 8 0 -3.667380 -4.171005 -0.313471 17 8 0 -3.529977 -3.002202 1.722028 18 1 0 -5.751824 -1.790760 -0.657776 19 1 0 -1.662621 -1.827433 -0.968375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404330 0.000000 3 C 2.438335 1.409808 0.000000 4 C 2.789181 2.411344 1.387475 0.000000 5 C 2.410328 2.794843 2.433699 1.412444 0.000000 6 C 1.412327 2.445587 2.828816 2.432547 1.387088 7 C 1.489554 2.455263 3.766387 4.275772 3.803143 8 C 2.454545 1.503749 2.573163 3.817883 4.287336 9 H 3.419146 2.163410 1.087288 2.163029 3.427471 10 H 3.878341 3.406725 2.155342 1.089446 2.159571 11 H 3.407728 3.884198 3.407837 2.159442 1.089813 12 H 2.166266 3.424874 3.915388 3.426820 2.163438 13 H 2.114189 3.086605 4.329116 4.744094 4.168713 14 H 3.297113 2.213998 2.970725 4.297715 4.945175 15 S 2.587560 2.574959 3.954274 4.941658 4.948955 16 O 3.854544 3.856102 5.192932 6.225733 6.227443 17 O 3.208096 3.134880 4.382704 5.346704 5.383601 18 H 2.193420 3.313644 4.533477 4.873553 4.194459 19 H 3.107937 2.095721 2.792849 4.053671 4.668929 6 7 8 9 10 6 C 0.000000 7 C 2.555583 0.000000 8 C 3.772690 2.700646 0.000000 9 H 3.915978 4.617247 2.807833 0.000000 10 H 3.406802 5.365028 4.718999 2.506413 0.000000 11 H 2.156478 4.705058 5.376888 4.312968 2.461209 12 H 1.086687 2.786500 4.618682 5.002518 4.313122 13 H 2.911185 1.168614 3.373125 5.187107 5.812466 14 H 4.561842 3.541631 1.111793 2.902303 5.084481 15 S 3.971580 1.794724 1.752585 4.443978 5.972271 16 O 5.195594 2.812428 2.776211 5.574259 7.241597 17 O 4.473328 2.570273 2.479226 4.806776 6.332738 18 H 2.864296 1.069182 3.572990 5.428344 5.943488 19 H 4.304512 3.419464 1.104347 2.799632 4.840783 11 12 13 14 15 11 H 0.000000 12 H 2.509705 0.000000 13 H 4.980846 2.946327 0.000000 14 H 6.021431 5.437528 3.956824 0.000000 15 S 5.983160 4.467820 2.309680 2.338571 0.000000 16 O 7.246334 5.577660 3.294661 3.217381 1.391146 17 O 6.382019 4.941613 2.355779 2.443288 1.531600 18 H 4.963097 2.764773 1.768122 4.499891 2.552348 19 H 5.730526 5.181181 4.281844 1.754327 2.498883 16 17 18 19 16 O 0.000000 17 O 2.351221 0.000000 18 H 3.182612 3.473855 0.000000 19 H 3.152823 3.479277 4.101146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697760 0.707966 -0.069198 2 6 0 0.680134 -0.695863 -0.036083 3 6 0 1.890855 -1.417802 -0.013416 4 6 0 3.090385 -0.721968 0.031643 5 6 0 3.106226 0.690366 0.023886 6 6 0 1.922324 1.410759 -0.034634 7 6 0 -0.629514 1.376711 -0.168666 8 6 0 -0.668914 -1.322184 -0.257557 9 1 0 1.866664 -2.504798 -0.020504 10 1 0 4.038945 -1.257065 0.059890 11 1 0 4.066372 1.203976 0.068797 12 1 0 1.918111 2.497437 -0.033919 13 1 0 -0.804528 1.848216 0.886185 14 1 0 -0.958431 -2.086346 0.496315 15 16 0 -1.794383 0.012787 -0.106795 16 8 0 -3.042385 0.041423 -0.720763 17 8 0 -2.039154 -0.090798 1.401568 18 1 0 -0.708938 2.202205 -0.843500 19 1 0 -0.591294 -1.881119 -1.206846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6293167 0.6796963 0.5969375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6124271343 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003667 0.003264 0.001474 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620174513351E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9982 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 -0.008895405 0.007472526 -0.008108826 2 6 0.007058307 0.001878471 -0.009375877 3 6 -0.002173307 -0.010181649 0.004494197 4 6 -0.007228017 0.004352804 -0.000875333 5 6 0.007613275 0.004143969 0.000737373 6 6 0.003676158 -0.010696680 0.003322329 7 6 0.008876666 -0.007478212 0.030937025 8 6 0.005033401 0.011113471 -0.020778255 9 1 0.000430875 0.000697985 0.000287195 10 1 0.000700376 -0.000303745 0.000352787 11 1 -0.000698883 -0.000472715 -0.000472099 12 1 -0.000337169 0.000575796 -0.000919409 13 1 -0.001464579 0.001460746 -0.015542300 14 1 0.002200716 0.004517977 0.002467438 15 16 -0.000854243 0.028687457 0.116296550 16 8 -0.004075789 -0.031754135 -0.052591345 17 8 -0.008068277 0.006172943 -0.037610133 18 1 -0.003470432 -0.002963180 -0.011058167 19 1 0.001676327 -0.007223830 -0.001563150 ------------------------------------------------------------------- Cartesian Forces: Max 0.116296550 RMS 0.019898022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048992742 RMS 0.007658680 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.70D-02 DEPred=-1.28D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-01 DXNew= 4.1709D+00 2.1984D+00 Trust test= 1.32D+00 RLast= 7.33D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01090 0.01623 0.01767 0.02083 0.02127 Eigenvalues --- 0.02131 0.02185 0.02205 0.02237 0.02667 Eigenvalues --- 0.03049 0.04090 0.06840 0.08153 0.08416 Eigenvalues --- 0.08547 0.09249 0.09709 0.11871 0.14219 Eigenvalues --- 0.15888 0.15993 0.15999 0.16011 0.19129 Eigenvalues --- 0.21021 0.21998 0.22547 0.23747 0.24547 Eigenvalues --- 0.25455 0.33637 0.33655 0.33799 0.33810 Eigenvalues --- 0.35269 0.35441 0.36522 0.37042 0.38098 Eigenvalues --- 0.38698 0.39288 0.41958 0.45228 0.46474 Eigenvalues --- 0.47669 0.51905 0.57515 0.97608 2.06092 Eigenvalues --- 2.68076 RFO step: Lambda=-1.24398674D-02 EMin= 1.08975716D-02 Quartic linear search produced a step of 0.66280. Iteration 1 RMS(Cart)= 0.06242109 RMS(Int)= 0.00680624 Iteration 2 RMS(Cart)= 0.00579401 RMS(Int)= 0.00378791 Iteration 3 RMS(Cart)= 0.00006579 RMS(Int)= 0.00378716 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00378716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65380 0.00645 -0.00641 0.01882 0.00884 2.66264 R2 2.66891 -0.00772 0.00808 -0.00933 -0.00128 2.66763 R3 2.81485 0.00233 -0.00812 0.00383 -0.00579 2.80905 R4 2.66415 -0.00670 0.00795 -0.00749 0.00048 2.66463 R5 2.84167 -0.00248 0.00730 -0.00069 0.00468 2.84635 R6 2.62195 0.00374 -0.00685 0.01506 0.00824 2.63019 R7 2.05468 0.00040 -0.00107 0.00215 0.00108 2.05575 R8 2.66913 -0.00539 0.00795 -0.00745 0.00051 2.66964 R9 2.05875 0.00009 0.00118 0.00076 0.00194 2.06069 R10 2.62122 0.00428 -0.00658 0.01594 0.00934 2.63056 R11 2.05945 -0.00010 0.00111 0.00060 0.00171 2.06116 R12 2.05354 0.00037 -0.00165 0.00309 0.00144 2.05498 R13 2.20836 -0.01356 0.02693 -0.03672 -0.00978 2.19858 R14 3.39154 -0.00940 0.02025 0.01848 0.04140 3.43293 R15 2.02046 0.00998 -0.01082 0.02372 0.01291 2.03337 R16 2.10099 0.00220 -0.00386 -0.00051 -0.00437 2.09662 R17 3.31191 0.01035 -0.02147 0.02703 0.00858 3.32049 R18 2.08691 0.00232 0.01112 0.00608 0.01720 2.10411 R19 2.62888 0.04899 -0.04041 0.02323 -0.01718 2.61170 R20 2.89431 -0.03834 0.02329 -0.01114 0.01214 2.90645 A1 2.10336 -0.00156 0.00189 -0.00505 -0.00264 2.10072 A2 2.02549 0.00047 -0.00865 -0.00212 -0.01243 2.01306 A3 2.15414 0.00106 0.00690 0.00729 0.01523 2.16937 A4 2.09613 0.00043 0.00004 0.00181 0.00195 2.09808 A5 2.00881 0.00069 -0.00148 0.00521 0.00159 2.01041 A6 2.16460 -0.00118 -0.00399 -0.00015 -0.00332 2.16128 A7 2.07849 0.00062 -0.00131 0.00204 0.00045 2.07893 A8 2.08602 0.00041 -0.00435 0.00579 0.00157 2.08760 A9 2.11861 -0.00102 0.00571 -0.00783 -0.00198 2.11663 A10 2.10713 -0.00071 0.00111 -0.00191 -0.00108 2.10605 A11 2.10280 -0.00044 0.00571 -0.00570 0.00015 2.10295 A12 2.07317 0.00114 -0.00687 0.00767 0.00094 2.07410 A13 2.10595 -0.00027 0.00087 -0.00092 -0.00039 2.10556 A14 2.07248 0.00100 -0.00723 0.00771 0.00064 2.07312 A15 2.10475 -0.00073 0.00636 -0.00678 -0.00026 2.10449 A16 2.07446 0.00153 -0.00223 0.00497 0.00236 2.07682 A17 2.08778 -0.00014 -0.00524 0.00395 -0.00110 2.08668 A18 2.12073 -0.00139 0.00741 -0.00881 -0.00121 2.11952 A19 1.82793 0.00539 -0.03971 0.04302 0.00053 1.82847 A20 1.80786 -0.00126 0.00696 0.00598 0.01616 1.82402 A21 2.04313 -0.00198 0.04278 -0.01110 0.03108 2.07421 A22 1.75006 0.00288 -0.00128 0.04978 0.04887 1.79893 A23 1.82047 -0.00166 -0.01287 -0.00154 -0.01281 1.80766 A24 2.16554 -0.00109 -0.01067 -0.05777 -0.07212 2.09342 A25 2.00427 0.00007 0.02330 -0.00741 0.01326 2.01752 A26 1.81954 -0.00484 0.00408 0.00357 0.01032 1.82985 A27 1.84871 0.00420 -0.04460 0.01786 -0.02984 1.81887 A28 1.87338 0.00292 0.02768 0.02557 0.05086 1.92424 A29 1.82688 -0.00092 -0.00217 0.00038 0.00020 1.82708 A30 2.09972 -0.00141 -0.00423 -0.04207 -0.04795 2.05177 A31 1.73058 0.00407 -0.01234 -0.00378 -0.02225 1.70833 A32 2.15485 -0.00764 -0.03913 -0.08408 -0.13824 2.01661 A33 1.76102 -0.00236 0.01758 0.06255 0.08123 1.84225 A34 2.15773 -0.00885 -0.03991 0.03287 -0.03511 2.12263 A35 1.70705 0.00852 0.05226 -0.00521 0.04719 1.75424 A36 1.86781 0.01096 0.07639 0.02373 0.10904 1.97685 D1 -0.03741 0.00172 0.01267 0.02450 0.03658 -0.00083 D2 -3.00931 0.00220 0.05414 -0.01784 0.03553 -2.97378 D3 3.08365 0.00031 0.01883 0.03041 0.04914 3.13279 D4 0.11175 0.00080 0.06031 -0.01193 0.04810 0.15985 D5 0.00712 -0.00145 -0.01048 -0.00917 -0.01913 -0.01201 D6 -3.11294 -0.00139 -0.00719 -0.01500 -0.02181 -3.13474 D7 -3.11237 0.00007 -0.01684 -0.01541 -0.03251 3.13830 D8 0.05076 0.00013 -0.01354 -0.02124 -0.03519 0.01557 D9 1.88493 0.00637 -0.03241 0.05945 0.02653 1.91146 D10 0.05815 0.00196 -0.02069 -0.01011 -0.03244 0.02571 D11 -2.39263 0.00695 -0.05103 0.08118 0.02755 -2.36508 D12 -1.27785 0.00489 -0.02615 0.06539 0.03940 -1.23845 D13 -3.10464 0.00048 -0.01443 -0.00418 -0.01957 -3.12421 D14 0.72776 0.00547 -0.04476 0.08712 0.04042 0.76819 D15 0.04616 -0.00087 -0.00527 -0.02450 -0.02951 0.01666 D16 -3.10705 -0.00054 -0.00173 -0.02379 -0.02539 -3.13244 D17 3.00217 -0.00120 -0.05044 0.02236 -0.02780 2.97436 D18 -0.15105 -0.00086 -0.04690 0.02308 -0.02368 -0.17474 D19 -2.26880 -0.00230 -0.11577 -0.00100 -0.11783 -2.38663 D20 -0.22412 -0.00185 -0.06891 0.02863 -0.04018 -0.26430 D21 2.00762 -0.00392 -0.09757 -0.00903 -0.10572 1.90191 D22 1.05001 -0.00198 -0.07274 -0.04545 -0.11953 0.93049 D23 3.09469 -0.00153 -0.02588 -0.01583 -0.04188 3.05281 D24 -0.95676 -0.00360 -0.05455 -0.05349 -0.10741 -1.06417 D25 -0.02538 -0.00023 -0.00412 0.00971 0.00566 -0.01972 D26 3.13095 0.00012 0.00083 0.00455 0.00534 3.13629 D27 3.12807 -0.00058 -0.00763 0.00888 0.00144 3.12951 D28 0.00121 -0.00023 -0.00267 0.00372 0.00113 0.00233 D29 -0.00475 0.00048 0.00629 0.00552 0.01167 0.00692 D30 3.13261 0.00069 0.00433 0.00627 0.01045 -3.14012 D31 3.12235 0.00013 0.00147 0.01049 0.01198 3.13433 D32 -0.02347 0.00034 -0.00049 0.01123 0.01076 -0.01271 D33 0.01395 0.00032 0.00112 -0.00588 -0.00489 0.00906 D34 3.13358 0.00027 -0.00236 0.00024 -0.00215 3.13143 D35 -3.12334 0.00010 0.00313 -0.00667 -0.00365 -3.12699 D36 -0.00371 0.00006 -0.00035 -0.00056 -0.00091 -0.00462 D37 -0.17003 -0.00298 -0.01889 0.02506 0.00886 -0.16117 D38 -2.63380 0.01442 0.13247 0.06744 0.19067 -2.44314 D39 1.57276 0.00630 0.03612 0.03113 0.06862 1.64138 D40 -2.05567 -0.00927 0.02185 -0.03789 -0.01292 -2.06859 D41 1.76374 0.00813 0.17322 0.00450 0.16889 1.93263 D42 -0.31288 0.00001 0.07686 -0.03182 0.04684 -0.26605 D43 2.21694 -0.00892 0.04585 -0.04737 0.00249 2.21942 D44 -0.24684 0.00848 0.19721 -0.00498 0.18430 -0.06254 D45 -2.32347 0.00036 0.10086 -0.04130 0.06225 -2.26122 D46 0.22433 0.00331 0.04732 -0.03100 0.01383 0.23816 D47 2.68657 -0.01347 -0.10409 -0.13606 -0.23862 2.44795 D48 -1.56357 0.00335 0.02084 -0.09362 -0.07480 -1.63836 D49 2.35760 0.00228 0.08859 -0.02499 0.06292 2.42052 D50 -1.46335 -0.01450 -0.06281 -0.13005 -0.18953 -1.65288 D51 0.56970 0.00232 0.06211 -0.08762 -0.02570 0.54400 D52 -1.84292 0.00255 0.10588 -0.03173 0.07153 -1.77139 D53 0.61931 -0.01422 -0.04552 -0.13679 -0.18091 0.43839 D54 2.65236 0.00259 0.07940 -0.09435 -0.01709 2.63527 Item Value Threshold Converged? Maximum Force 0.048993 0.000450 NO RMS Force 0.007659 0.000300 NO Maximum Displacement 0.285230 0.001800 NO RMS Displacement 0.064821 0.001200 NO Predicted change in Energy=-1.050331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.232003 -0.367784 0.029587 2 6 0 -2.826063 -0.426621 0.101495 3 6 0 -2.062944 0.758118 0.053321 4 6 0 -2.718128 1.982110 -0.045625 5 6 0 -4.127586 2.040904 -0.121339 6 6 0 -4.888930 0.875945 -0.090171 7 6 0 -4.927037 -1.680870 0.078372 8 6 0 -2.236254 -1.808791 -0.000673 9 1 0 -0.977648 0.700734 0.101000 10 1 0 -2.150321 2.912472 -0.079534 11 1 0 -4.609043 3.016481 -0.199520 12 1 0 -5.974886 0.906602 -0.138163 13 1 0 -5.448716 -1.701738 1.118083 14 1 0 -1.416848 -2.034185 0.712575 15 16 0 -3.590249 -2.896733 0.264976 16 8 0 -3.737847 -4.061329 -0.464409 17 8 0 -3.462145 -3.139796 1.778261 18 1 0 -5.731248 -1.868457 -0.611450 19 1 0 -1.750882 -1.825538 -1.002619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409007 0.000000 3 C 2.443979 1.410062 0.000000 4 C 2.796332 2.415631 1.391838 0.000000 5 C 2.415670 2.798624 2.436964 1.412713 0.000000 6 C 1.411651 2.447209 2.832079 2.436794 1.392030 7 C 1.486488 2.446992 3.761956 4.279260 3.811904 8 C 2.461794 1.506223 2.573319 3.821669 4.290904 9 H 3.426027 2.165079 1.087858 2.166263 3.430394 10 H 3.886565 3.411589 2.160215 1.090472 2.161239 11 H 3.412903 3.889033 3.412734 2.160825 1.090717 12 H 2.165604 3.427828 3.919439 3.430999 2.167820 13 H 2.108233 3.088314 4.318339 4.730862 4.157995 14 H 3.341925 2.223414 2.940920 4.289385 4.964863 15 S 2.619702 2.590784 3.966786 4.965901 4.981790 16 O 3.759055 3.789816 5.128393 6.143155 6.124283 17 O 3.366688 3.252301 4.486302 5.487626 5.557963 18 H 2.216006 3.320736 4.560402 4.921983 4.253828 19 H 3.057198 2.081359 2.808500 4.043462 4.623284 6 7 8 9 10 6 C 0.000000 7 C 2.562647 0.000000 8 C 3.775250 2.694982 0.000000 9 H 3.919869 4.611965 2.809296 0.000000 10 H 3.412849 5.369718 4.722704 2.509888 0.000000 11 H 2.161525 4.716296 5.380792 4.317410 2.463844 12 H 1.087448 2.799979 4.622730 5.007192 4.319057 13 H 2.901324 1.163436 3.403379 5.176560 5.796949 14 H 4.600936 3.584477 1.109482 2.836671 5.063086 15 S 4.005721 1.816630 1.757126 4.449084 5.994910 16 O 5.083475 2.715763 2.746591 5.533140 7.162560 17 O 4.653271 2.676565 2.537516 4.871920 6.465464 18 H 2.917700 1.076011 3.548464 5.450234 5.996937 19 H 4.240038 3.358189 1.113447 2.863201 4.843591 11 12 13 14 15 11 H 0.000000 12 H 2.514137 0.000000 13 H 4.970183 2.942523 0.000000 14 H 6.044110 5.490692 4.065823 0.000000 15 S 6.018289 4.507146 2.368481 2.380758 0.000000 16 O 7.136144 5.458124 3.316477 3.298733 1.382053 17 O 6.567096 5.134188 2.539747 2.557597 1.538025 18 H 5.029081 2.825652 1.760370 4.516034 2.531670 19 H 5.679719 5.104320 4.264584 1.759830 2.477404 16 17 18 19 16 O 0.000000 17 O 2.440246 0.000000 18 H 2.967146 3.532118 0.000000 19 H 3.039155 3.519800 3.999772 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705985 0.720516 -0.038409 2 6 0 0.684929 -0.688333 -0.039860 3 6 0 1.892522 -1.416011 -0.017990 4 6 0 3.099419 -0.724095 0.025191 5 6 0 3.120662 0.688457 0.023021 6 6 0 1.934320 1.415757 -0.014072 7 6 0 -0.627318 1.376753 -0.074491 8 6 0 -0.663695 -1.309013 -0.294181 9 1 0 1.865048 -2.503476 -0.027974 10 1 0 4.046400 -1.264323 0.047781 11 1 0 4.083825 1.199223 0.056156 12 1 0 1.935192 2.503180 -0.006771 13 1 0 -0.756375 1.844256 0.983039 14 1 0 -0.925630 -2.169299 0.355625 15 16 0 -1.812604 0.000127 -0.062557 16 8 0 -2.912130 0.153293 -0.885755 17 8 0 -2.184499 -0.211066 1.414810 18 1 0 -0.778140 2.209617 -0.738862 19 1 0 -0.576561 -1.743193 -1.315778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5588502 0.6734820 0.5949446 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5848298301 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.020133 0.005976 0.000590 Ang= -2.41 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) = -0.755769819946E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 -0.004586628 0.006102708 -0.008472927 2 6 0.006441836 0.002682362 -0.007322050 3 6 -0.004740724 -0.008787655 0.003441527 4 6 -0.007738230 0.001676299 -0.000716306 5 6 0.007582295 0.000934725 0.000978872 6 6 0.005372877 -0.009066917 0.003761082 7 6 0.009494795 -0.009981262 0.038000944 8 6 0.002572622 0.010817606 -0.018590976 9 1 -0.000112349 0.000695638 -0.000016955 10 1 0.000359077 -0.001092361 0.000382205 11 1 -0.000495645 -0.001248388 -0.000383976 12 1 0.000238236 0.000694771 -0.000731879 13 1 0.001425609 -0.000949050 -0.016012224 14 1 -0.000587335 0.003956753 0.002061056 15 16 -0.002359311 0.041072922 0.113123963 16 8 -0.003267083 -0.037552707 -0.046080209 17 8 -0.010504691 0.008213189 -0.055036299 18 1 -0.000786833 -0.000570358 -0.009510827 19 1 0.001691484 -0.007598275 0.001124979 ------------------------------------------------------------------- Cartesian Forces: Max 0.113123963 RMS 0.020678512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056323929 RMS 0.008629315 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -1.36D-02 DEPred=-1.05D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 4.1709D+00 1.8631D+00 Trust test= 1.29D+00 RLast= 6.21D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01014 0.01610 0.01770 0.02083 0.02127 Eigenvalues --- 0.02130 0.02185 0.02202 0.02238 0.02395 Eigenvalues --- 0.03069 0.04533 0.06666 0.07773 0.08418 Eigenvalues --- 0.08772 0.09123 0.09625 0.12524 0.12938 Eigenvalues --- 0.15887 0.15994 0.15999 0.16011 0.18509 Eigenvalues --- 0.21999 0.22465 0.22557 0.23824 0.24667 Eigenvalues --- 0.25634 0.33637 0.33655 0.33795 0.33808 Eigenvalues --- 0.35197 0.35346 0.36542 0.37028 0.37751 Eigenvalues --- 0.38104 0.38965 0.41966 0.44403 0.46406 Eigenvalues --- 0.47674 0.51962 0.58584 0.96343 2.05989 Eigenvalues --- 2.55836 RFO step: Lambda=-9.12100954D-03 EMin= 1.01443920D-02 Quartic linear search produced a step of 0.64220. Iteration 1 RMS(Cart)= 0.04833326 RMS(Int)= 0.00497981 Iteration 2 RMS(Cart)= 0.00412996 RMS(Int)= 0.00279772 Iteration 3 RMS(Cart)= 0.00003241 RMS(Int)= 0.00279749 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00279749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66264 0.00103 0.00568 0.00755 0.01097 2.67361 R2 2.66763 -0.00982 -0.00082 -0.01701 -0.01779 2.64984 R3 2.80905 0.00016 -0.00372 0.00281 -0.00166 2.80739 R4 2.66463 -0.00932 0.00031 -0.01653 -0.01623 2.64840 R5 2.84635 -0.00577 0.00300 -0.00749 -0.00583 2.84052 R6 2.63019 -0.00008 0.00529 0.00366 0.00891 2.63910 R7 2.05575 -0.00015 0.00069 -0.00001 0.00068 2.05643 R8 2.66964 -0.00770 0.00033 -0.01754 -0.01725 2.65239 R9 2.06069 -0.00076 0.00124 -0.00180 -0.00055 2.06014 R10 2.63056 -0.00016 0.00600 0.00290 0.00890 2.63946 R11 2.06116 -0.00087 0.00110 -0.00183 -0.00073 2.06043 R12 2.05498 -0.00019 0.00092 0.00072 0.00165 2.05663 R13 2.19858 -0.01493 -0.00628 -0.04015 -0.04644 2.15214 R14 3.43293 -0.01741 0.02658 -0.01329 0.01523 3.44816 R15 2.03337 0.00678 0.00829 0.01469 0.02298 2.05634 R16 2.09662 0.00009 -0.00281 -0.00377 -0.00657 2.09004 R17 3.32049 0.00583 0.00551 -0.00682 0.00031 3.32079 R18 2.10411 -0.00016 0.01104 -0.00119 0.00986 2.11397 R19 2.61170 0.05631 -0.01103 0.01898 0.00795 2.61965 R20 2.90645 -0.05632 0.00780 -0.02747 -0.01967 2.88678 A1 2.10072 -0.00115 -0.00169 -0.00418 -0.00588 2.09484 A2 2.01306 0.00124 -0.00798 0.00495 -0.00346 2.00961 A3 2.16937 -0.00010 0.00978 -0.00066 0.00924 2.17861 A4 2.09808 0.00076 0.00125 0.00056 0.00181 2.09989 A5 2.01041 -0.00074 0.00102 0.00505 0.00524 2.01565 A6 2.16128 0.00008 -0.00213 0.00066 -0.00141 2.15987 A7 2.07893 0.00011 0.00029 0.00146 0.00150 2.08043 A8 2.08760 0.00065 0.00101 0.00635 0.00748 2.09508 A9 2.11663 -0.00076 -0.00127 -0.00780 -0.00896 2.10766 A10 2.10605 -0.00058 -0.00070 -0.00105 -0.00203 2.10402 A11 2.10295 -0.00064 0.00010 -0.00679 -0.00656 2.09639 A12 2.07410 0.00122 0.00060 0.00790 0.00864 2.08274 A13 2.10556 -0.00017 -0.00025 -0.00052 -0.00099 2.10457 A14 2.07312 0.00112 0.00041 0.00833 0.00885 2.08197 A15 2.10449 -0.00095 -0.00017 -0.00782 -0.00787 2.09662 A16 2.07682 0.00102 0.00152 0.00386 0.00524 2.08207 A17 2.08668 0.00026 -0.00071 0.00565 0.00501 2.09169 A18 2.11952 -0.00128 -0.00078 -0.00949 -0.01021 2.10931 A19 1.82847 0.00569 0.00034 0.04039 0.03750 1.86597 A20 1.82402 -0.00098 0.01038 -0.01181 -0.00003 1.82399 A21 2.07421 -0.00392 0.01996 -0.02505 -0.00870 2.06552 A22 1.79893 0.00118 0.03138 0.03134 0.06249 1.86141 A23 1.80766 -0.00080 -0.00822 0.01063 0.00490 1.81256 A24 2.09342 0.00059 -0.04632 -0.02446 -0.07286 2.02056 A25 2.01752 -0.00139 0.00851 -0.01312 -0.00682 2.01070 A26 1.82985 -0.00390 0.00663 -0.00760 0.00123 1.83108 A27 1.81887 0.00575 -0.01916 0.03322 0.01199 1.83086 A28 1.92424 0.00253 0.03266 0.00799 0.03995 1.96419 A29 1.82708 -0.00073 0.00013 0.00300 0.00466 1.83174 A30 2.05177 -0.00225 -0.03079 -0.02423 -0.05590 1.99587 A31 1.70833 0.00397 -0.01429 0.01975 0.00211 1.71044 A32 2.01661 -0.00160 -0.08878 -0.01691 -0.11657 1.90004 A33 1.84225 -0.00360 0.05217 -0.02406 0.02788 1.87013 A34 2.12263 -0.01149 -0.02255 -0.02864 -0.07049 2.05214 A35 1.75424 0.00801 0.03031 0.02340 0.05286 1.80711 A36 1.97685 0.00565 0.07003 0.02752 0.10501 2.08186 D1 -0.00083 0.00145 0.02349 0.01222 0.03574 0.03491 D2 -2.97378 0.00085 0.02282 -0.02688 -0.00421 -2.97799 D3 3.13279 0.00073 0.03156 0.02786 0.05972 -3.09068 D4 0.15985 0.00013 0.03089 -0.01124 0.01976 0.17961 D5 -0.01201 -0.00109 -0.01228 -0.00307 -0.01525 -0.02726 D6 -3.13474 -0.00099 -0.01401 -0.00374 -0.01755 3.13089 D7 3.13830 -0.00031 -0.02088 -0.02020 -0.04163 3.09668 D8 0.01557 -0.00021 -0.02260 -0.02088 -0.04392 -0.02836 D9 1.91146 0.00434 0.01704 0.03110 0.04804 1.95950 D10 0.02571 0.00136 -0.02083 -0.01339 -0.03550 -0.00979 D11 -2.36508 0.00534 0.01769 0.06034 0.07712 -2.28796 D12 -1.23845 0.00359 0.02530 0.04742 0.07324 -1.16521 D13 -3.12421 0.00061 -0.01257 0.00292 -0.01030 -3.13450 D14 0.76819 0.00459 0.02596 0.07666 0.10233 0.87051 D15 0.01666 -0.00085 -0.01895 -0.01330 -0.03238 -0.01573 D16 -3.13244 -0.00058 -0.01630 -0.01305 -0.02936 3.12138 D17 2.97436 -0.00027 -0.01786 0.02978 0.01172 2.98608 D18 -0.17474 0.00000 -0.01521 0.03002 0.01474 -0.16000 D19 -2.38663 0.00032 -0.07567 0.03600 -0.03988 -2.42651 D20 -0.26430 -0.00015 -0.02580 0.03263 0.00754 -0.25676 D21 1.90191 -0.00179 -0.06789 0.01759 -0.04980 1.85211 D22 0.93049 -0.00037 -0.07676 -0.00471 -0.08175 0.84873 D23 3.05281 -0.00084 -0.02689 -0.00808 -0.03433 3.01848 D24 -1.06417 -0.00248 -0.06898 -0.02312 -0.09167 -1.15584 D25 -0.01972 -0.00008 0.00364 0.00541 0.00908 -0.01064 D26 3.13629 0.00013 0.00343 0.00102 0.00452 3.14081 D27 3.12951 -0.00036 0.00093 0.00510 0.00596 3.13547 D28 0.00233 -0.00015 0.00072 0.00070 0.00140 0.00374 D29 0.00692 0.00044 0.00750 0.00371 0.01128 0.01820 D30 -3.14012 0.00052 0.00671 0.00265 0.00934 -3.13078 D31 3.13433 0.00021 0.00769 0.00791 0.01567 -3.13318 D32 -0.01271 0.00029 0.00691 0.00685 0.01374 0.00103 D33 0.00906 0.00015 -0.00314 -0.00486 -0.00804 0.00102 D34 3.13143 0.00007 -0.00138 -0.00400 -0.00554 3.12588 D35 -3.12699 0.00006 -0.00235 -0.00383 -0.00614 -3.13313 D36 -0.00462 -0.00002 -0.00059 -0.00297 -0.00364 -0.00827 D37 -0.16117 -0.00159 0.00569 0.02742 0.03525 -0.12592 D38 -2.44314 0.01083 0.12245 0.05868 0.17350 -2.26964 D39 1.64138 0.00741 0.04407 0.05348 0.09856 1.73994 D40 -2.06859 -0.00786 -0.00830 -0.02363 -0.02987 -2.09847 D41 1.93263 0.00456 0.10846 0.00763 0.10838 2.04101 D42 -0.26605 0.00114 0.03008 0.00244 0.03344 -0.23261 D43 2.21942 -0.00803 0.00160 -0.04756 -0.04102 2.17840 D44 -0.06254 0.00439 0.11835 -0.01630 0.09724 0.03469 D45 -2.26122 0.00097 0.03998 -0.02150 0.02230 -2.23892 D46 0.23816 0.00176 0.00888 -0.03274 -0.02558 0.21258 D47 2.44795 -0.00415 -0.15324 -0.05613 -0.20699 2.24096 D48 -1.63836 0.00291 -0.04803 -0.01726 -0.06693 -1.70529 D49 2.42052 -0.00094 0.04041 -0.04886 -0.00896 2.41156 D50 -1.65288 -0.00685 -0.12171 -0.07225 -0.19037 -1.84324 D51 0.54400 0.00022 -0.01651 -0.03338 -0.05031 0.49369 D52 -1.77139 -0.00149 0.04594 -0.05590 -0.01220 -1.78359 D53 0.43839 -0.00740 -0.11618 -0.07929 -0.19361 0.24479 D54 2.63527 -0.00033 -0.01098 -0.04042 -0.05354 2.58173 Item Value Threshold Converged? Maximum Force 0.056324 0.000450 NO RMS Force 0.008629 0.000300 NO Maximum Displacement 0.269281 0.001800 NO RMS Displacement 0.049837 0.001200 NO Predicted change in Energy=-8.465550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236248 -0.368866 0.034929 2 6 0 -2.823918 -0.425691 0.096500 3 6 0 -2.066375 0.752914 0.062613 4 6 0 -2.721583 1.980921 -0.051671 5 6 0 -4.120959 2.037002 -0.144671 6 6 0 -4.883398 0.867465 -0.102737 7 6 0 -4.926190 -1.679717 0.147540 8 6 0 -2.228179 -1.803766 0.022859 9 1 0 -0.981250 0.705131 0.129232 10 1 0 -2.147022 2.907009 -0.078690 11 1 0 -4.610550 3.006212 -0.243430 12 1 0 -5.969502 0.906877 -0.159851 13 1 0 -5.484792 -1.675919 1.139991 14 1 0 -1.379133 -1.987054 0.707527 15 16 0 -3.574941 -2.894753 0.312758 16 8 0 -3.779046 -3.918832 -0.599007 17 8 0 -3.450027 -3.230407 1.797798 18 1 0 -5.694849 -1.923442 -0.583129 19 1 0 -1.790817 -1.873562 -1.004395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414813 0.000000 3 C 2.442848 1.401474 0.000000 4 C 2.797001 2.413340 1.396553 0.000000 5 C 2.415315 2.793803 2.431700 1.403584 0.000000 6 C 1.402238 2.439960 2.824196 2.432249 1.396741 7 C 1.485609 2.448415 3.755456 4.277880 3.814156 8 C 2.468081 1.503137 2.562103 3.817442 4.285111 9 H 3.428903 2.162235 1.088218 2.165439 3.421502 10 H 3.887047 3.405256 2.160231 1.090178 2.158170 11 H 3.407160 3.884013 3.412307 2.157820 1.090330 12 H 2.160932 3.425806 3.912493 3.422609 2.166685 13 H 2.118587 3.119646 4.329613 4.735807 4.158867 14 H 3.351720 2.213281 2.897523 4.257157 4.943367 15 S 2.625761 2.589801 3.955227 4.963187 4.982929 16 O 3.634992 3.687551 5.019581 6.018712 5.982916 17 O 3.451705 3.339589 4.559847 5.577554 5.654107 18 H 2.219508 3.308685 4.554743 4.936275 4.284214 19 H 3.053594 2.091794 2.848300 4.078118 4.632623 6 7 8 9 10 6 C 0.000000 7 C 2.559807 0.000000 8 C 3.768480 2.703738 0.000000 9 H 3.912406 4.609815 2.803696 0.000000 10 H 3.412927 5.367776 4.712568 2.500104 0.000000 11 H 2.160666 4.712793 5.374243 4.313429 2.471022 12 H 1.088319 2.805968 4.623686 5.000693 4.314913 13 H 2.893934 1.138862 3.445266 5.193546 5.799062 14 H 4.591806 3.604116 1.106004 2.782193 5.015939 15 S 4.004870 1.824687 1.757289 4.440730 5.987706 16 O 4.937056 2.624292 2.695443 5.453351 7.037495 17 O 4.739107 2.703155 2.584304 4.936338 6.548809 18 H 2.945911 1.088170 3.521270 5.443792 6.014549 19 H 4.229690 3.345908 1.118663 2.930899 4.882383 11 12 13 14 15 11 H 0.000000 12 H 2.502188 0.000000 13 H 4.959889 2.931785 0.000000 14 H 6.023211 5.495332 4.140080 0.000000 15 S 6.016911 4.517707 2.411929 2.408595 0.000000 16 O 6.983843 5.317746 3.311245 3.346398 1.386259 17 O 6.663995 5.224678 2.643749 2.650136 1.527616 18 H 5.058912 2.874944 1.753434 4.505024 2.498013 19 H 5.687016 5.089745 4.275852 1.764382 2.441480 16 17 18 19 16 O 0.000000 17 O 2.515325 0.000000 18 H 2.766249 3.523662 0.000000 19 H 2.881064 3.527931 3.927012 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700484 0.726214 -0.023836 2 6 0 0.683558 -0.688245 -0.050583 3 6 0 1.883847 -1.410860 -0.015028 4 6 0 3.095443 -0.717638 0.027880 5 6 0 3.115015 0.685799 0.022571 6 6 0 1.922831 1.413045 -0.003830 7 6 0 -0.636656 1.373062 0.002155 8 6 0 -0.661509 -1.314600 -0.291196 9 1 0 1.864915 -2.498911 -0.016785 10 1 0 4.037941 -1.264776 0.056636 11 1 0 4.072967 1.205976 0.046324 12 1 0 1.932504 2.501271 0.006624 13 1 0 -0.744638 1.869795 1.021274 14 1 0 -0.881272 -2.208499 0.321905 15 16 0 -1.817767 -0.017426 -0.029533 16 8 0 -2.757130 0.214932 -1.022166 17 8 0 -2.288069 -0.241806 1.406462 18 1 0 -0.834839 2.178274 -0.702453 19 1 0 -0.619806 -1.689979 -1.344173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5088973 0.6772246 0.6002796 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7015856084 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.007099 0.005602 0.000304 Ang= -1.04 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) = -0.858846234329E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9975 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001689692 0.002059342 -0.005306742 2 6 0.004639624 0.000979412 -0.004393685 3 6 -0.002290177 -0.004996603 0.001760699 4 6 -0.003687922 0.001496878 -0.000212751 5 6 0.003587795 0.000959826 0.000483746 6 6 0.001841066 -0.005089719 0.002865265 7 6 0.010264551 -0.008716055 0.026898112 8 6 0.001311531 0.008152173 -0.016319007 9 1 -0.000104356 0.000343187 -0.000352919 10 1 0.000269578 -0.000738929 0.000248379 11 1 -0.000368329 -0.000779727 -0.000244215 12 1 0.000238761 0.000400129 -0.000424765 13 1 0.000943475 -0.001396670 -0.009307996 14 1 -0.000867276 0.002586212 0.002176760 15 16 -0.009207972 0.038814121 0.100377734 16 8 -0.000493262 -0.037785870 -0.038172072 17 8 -0.007817626 0.007525881 -0.056975885 18 1 0.001123310 0.001446562 -0.005989856 19 1 0.002306920 -0.005260150 0.002889198 ------------------------------------------------------------------- Cartesian Forces: Max 0.100377734 RMS 0.018504437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057680782 RMS 0.008026381 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.03D-02 DEPred=-8.47D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 4.1709D+00 1.6609D+00 Trust test= 1.22D+00 RLast= 5.54D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00940 0.01536 0.01751 0.02083 0.02127 Eigenvalues --- 0.02131 0.02184 0.02200 0.02229 0.02380 Eigenvalues --- 0.03110 0.04831 0.06685 0.07710 0.08394 Eigenvalues --- 0.08856 0.09151 0.09679 0.11778 0.13930 Eigenvalues --- 0.15880 0.15996 0.16000 0.16012 0.18145 Eigenvalues --- 0.22000 0.22537 0.23241 0.24082 0.24923 Eigenvalues --- 0.26230 0.33634 0.33655 0.33790 0.33806 Eigenvalues --- 0.35109 0.35374 0.36144 0.36619 0.37147 Eigenvalues --- 0.38089 0.38750 0.41954 0.43819 0.46374 Eigenvalues --- 0.47671 0.51830 0.58083 0.95160 2.04511 Eigenvalues --- 2.17839 RFO step: Lambda=-6.89055980D-03 EMin= 9.40228130D-03 Quartic linear search produced a step of 0.59963. Iteration 1 RMS(Cart)= 0.04577404 RMS(Int)= 0.00272455 Iteration 2 RMS(Cart)= 0.00229765 RMS(Int)= 0.00136960 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00136959 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67361 -0.00081 0.00658 0.01205 0.01808 2.69169 R2 2.64984 -0.00497 -0.01067 -0.00325 -0.01380 2.63605 R3 2.80739 -0.00040 -0.00100 0.00586 0.00539 2.81279 R4 2.64840 -0.00492 -0.00973 -0.00339 -0.01304 2.63536 R5 2.84052 -0.00484 -0.00350 -0.00702 -0.01169 2.82883 R6 2.63910 0.00053 0.00534 0.01323 0.01846 2.65756 R7 2.05643 -0.00014 0.00041 0.00140 0.00181 2.05824 R8 2.65239 -0.00323 -0.01034 -0.00338 -0.01391 2.63848 R9 2.06014 -0.00049 -0.00033 0.00065 0.00032 2.06046 R10 2.63946 0.00035 0.00534 0.01300 0.01826 2.65772 R11 2.06043 -0.00051 -0.00044 0.00077 0.00033 2.06076 R12 2.05663 -0.00020 0.00099 0.00197 0.00295 2.05958 R13 2.15214 -0.00858 -0.02785 -0.02602 -0.05387 2.09827 R14 3.44816 -0.01583 0.00913 -0.02342 -0.01312 3.43504 R15 2.05634 0.00290 0.01378 0.01047 0.02425 2.08059 R16 2.09004 0.00025 -0.00394 -0.00018 -0.00412 2.08593 R17 3.32079 0.00626 0.00018 0.01674 0.01687 3.33767 R18 2.11397 -0.00142 0.00591 -0.00660 -0.00069 2.11328 R19 2.61965 0.05309 0.00477 0.03037 0.03513 2.65478 R20 2.88678 -0.05768 -0.01179 -0.03665 -0.04845 2.83833 A1 2.09484 -0.00022 -0.00353 -0.00006 -0.00384 2.09101 A2 2.00961 0.00099 -0.00207 0.00274 0.00162 2.01123 A3 2.17861 -0.00077 0.00554 -0.00263 0.00199 2.18060 A4 2.09989 0.00078 0.00109 -0.00082 0.00001 2.09990 A5 2.01565 -0.00183 0.00315 -0.00182 -0.00005 2.01560 A6 2.15987 0.00117 -0.00085 0.00767 0.00596 2.16583 A7 2.08043 -0.00015 0.00090 0.00126 0.00227 2.08270 A8 2.09508 0.00045 0.00448 0.00511 0.00954 2.10462 A9 2.10766 -0.00029 -0.00537 -0.00637 -0.01180 2.09586 A10 2.10402 -0.00048 -0.00122 -0.00054 -0.00193 2.10209 A11 2.09639 -0.00041 -0.00393 -0.00629 -0.01015 2.08624 A12 2.08274 0.00090 0.00518 0.00686 0.01211 2.09485 A13 2.10457 -0.00025 -0.00059 -0.00090 -0.00162 2.10295 A14 2.08197 0.00084 0.00531 0.00732 0.01269 2.09466 A15 2.09662 -0.00058 -0.00472 -0.00640 -0.01106 2.08556 A16 2.08207 0.00031 0.00314 0.00111 0.00444 2.08650 A17 2.09169 0.00030 0.00300 0.00632 0.00922 2.10091 A18 2.10931 -0.00061 -0.00612 -0.00738 -0.01360 2.09571 A19 1.86597 0.00385 0.02249 0.03511 0.05442 1.92039 A20 1.82399 0.00122 -0.00002 0.00457 0.00290 1.82690 A21 2.06552 -0.00506 -0.00521 -0.04754 -0.05817 2.00734 A22 1.86141 -0.00020 0.03747 0.02996 0.06586 1.92728 A23 1.81256 0.00008 0.00294 0.01094 0.01789 1.83045 A24 2.02056 0.00080 -0.04369 -0.01996 -0.06747 1.95309 A25 2.01070 -0.00226 -0.00409 -0.01808 -0.02252 1.98819 A26 1.83108 -0.00137 0.00074 0.00611 0.00682 1.83790 A27 1.83086 0.00463 0.00719 0.03780 0.04521 1.87607 A28 1.96419 0.00130 0.02395 -0.00968 0.01444 1.97862 A29 1.83174 -0.00067 0.00279 -0.00197 0.00119 1.83293 A30 1.99587 -0.00150 -0.03352 -0.01213 -0.04574 1.95013 A31 1.71044 0.00094 0.00127 0.00388 0.00429 1.71474 A32 1.90004 0.00473 -0.06990 0.00251 -0.07189 1.82815 A33 1.87013 -0.00150 0.01672 0.02160 0.03772 1.90785 A34 2.05214 -0.00894 -0.04227 0.02253 -0.02556 2.02658 A35 1.80711 0.00645 0.03170 -0.01195 0.01885 1.82596 A36 2.08186 -0.00108 0.06297 -0.03094 0.03509 2.11695 D1 0.03491 0.00084 0.02143 -0.00104 0.02032 0.05523 D2 -2.97799 -0.00018 -0.00253 -0.04297 -0.04558 -3.02357 D3 -3.09068 0.00043 0.03581 -0.00442 0.03133 -3.05935 D4 0.17961 -0.00059 0.01185 -0.04635 -0.03457 0.14504 D5 -0.02726 -0.00060 -0.00915 0.00231 -0.00674 -0.03401 D6 3.13089 -0.00058 -0.01052 -0.00140 -0.01187 3.11902 D7 3.09668 -0.00012 -0.02496 0.00609 -0.01890 3.07778 D8 -0.02836 -0.00010 -0.02634 0.00239 -0.02403 -0.05238 D9 1.95950 0.00300 0.02880 0.05908 0.08897 2.04847 D10 -0.00979 0.00112 -0.02129 0.00910 -0.01254 -0.02234 D11 -2.28796 0.00293 0.04624 0.07070 0.11521 -2.17275 D12 -1.16521 0.00255 0.04392 0.05549 0.10068 -1.06453 D13 -3.13450 0.00067 -0.00617 0.00550 -0.00083 -3.13533 D14 0.87051 0.00248 0.06136 0.06711 0.12692 0.99744 D15 -0.01573 -0.00050 -0.01942 -0.00127 -0.02071 -0.03643 D16 3.12138 -0.00032 -0.01761 -0.00022 -0.01782 3.10356 D17 2.98608 0.00037 0.00703 0.04349 0.05062 3.03670 D18 -0.16000 0.00056 0.00884 0.04453 0.05351 -0.10649 D19 -2.42651 0.00141 -0.02391 0.08000 0.05629 -2.37022 D20 -0.25676 0.00058 0.00452 0.06057 0.06525 -0.19150 D21 1.85211 0.00041 -0.02986 0.06737 0.03785 1.88996 D22 0.84873 0.00039 -0.04902 0.03718 -0.01189 0.83684 D23 3.01848 -0.00043 -0.02059 0.01775 -0.00293 3.01555 D24 -1.15584 -0.00060 -0.05497 0.02456 -0.03034 -1.18618 D25 -0.01064 -0.00005 0.00544 0.00231 0.00778 -0.00286 D26 3.14081 0.00009 0.00271 -0.00020 0.00255 -3.13982 D27 3.13547 -0.00023 0.00357 0.00122 0.00486 3.14033 D28 0.00374 -0.00010 0.00084 -0.00129 -0.00037 0.00337 D29 0.01820 0.00027 0.00676 -0.00103 0.00574 0.02394 D30 -3.13078 0.00032 0.00560 0.00048 0.00607 -3.12471 D31 -3.13318 0.00013 0.00940 0.00139 0.01087 -3.12231 D32 0.00103 0.00018 0.00824 0.00290 0.01119 0.01222 D33 0.00102 0.00006 -0.00482 -0.00129 -0.00609 -0.00507 D34 3.12588 0.00005 -0.00332 0.00258 -0.00076 3.12512 D35 -3.13313 0.00001 -0.00368 -0.00287 -0.00652 -3.13964 D36 -0.00827 -0.00001 -0.00219 0.00100 -0.00118 -0.00945 D37 -0.12592 -0.00080 0.02114 0.02384 0.04533 -0.08060 D38 -2.26964 0.00697 0.10404 -0.00443 0.09688 -2.17275 D39 1.73994 0.00611 0.05910 0.01762 0.07709 1.81702 D40 -2.09847 -0.00556 -0.01791 -0.02973 -0.04827 -2.14673 D41 2.04101 0.00221 0.06499 -0.05800 0.00329 2.04430 D42 -0.23261 0.00135 0.02005 -0.03595 -0.01651 -0.24911 D43 2.17840 -0.00597 -0.02460 -0.05236 -0.07394 2.10446 D44 0.03469 0.00180 0.05831 -0.08063 -0.02239 0.01231 D45 -2.23892 0.00094 0.01337 -0.05858 -0.04218 -2.28110 D46 0.21258 0.00072 -0.01534 -0.04502 -0.06089 0.15169 D47 2.24096 0.00331 -0.12412 -0.03014 -0.15291 2.08805 D48 -1.70529 0.00049 -0.04013 -0.06617 -0.10703 -1.81232 D49 2.41156 -0.00226 -0.00537 -0.06946 -0.07518 2.33638 D50 -1.84324 0.00033 -0.11415 -0.05458 -0.16720 -2.01044 D51 0.49369 -0.00249 -0.03017 -0.09062 -0.12132 0.37237 D52 -1.78359 -0.00327 -0.00731 -0.08831 -0.09617 -1.87976 D53 0.24479 -0.00067 -0.11609 -0.07344 -0.18819 0.05660 D54 2.58173 -0.00350 -0.03211 -0.10947 -0.14231 2.43942 Item Value Threshold Converged? Maximum Force 0.057681 0.000450 NO RMS Force 0.008026 0.000300 NO Maximum Displacement 0.175366 0.001800 NO RMS Displacement 0.045957 0.001200 NO Predicted change in Energy=-6.059732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236898 -0.368513 0.047331 2 6 0 -2.813743 -0.421993 0.072417 3 6 0 -2.064354 0.753485 0.033704 4 6 0 -2.726587 1.989359 -0.074918 5 6 0 -4.119982 2.041341 -0.146899 6 6 0 -4.882357 0.861226 -0.082933 7 6 0 -4.924045 -1.679591 0.203614 8 6 0 -2.220439 -1.796253 0.056309 9 1 0 -0.977075 0.719621 0.088261 10 1 0 -2.143852 2.910356 -0.107145 11 1 0 -4.625570 3.002375 -0.246892 12 1 0 -5.970320 0.910909 -0.124306 13 1 0 -5.536831 -1.679824 1.129566 14 1 0 -1.391938 -1.934377 0.772505 15 16 0 -3.576799 -2.892875 0.334220 16 8 0 -3.836070 -3.826032 -0.683426 17 8 0 -3.430926 -3.320898 1.766510 18 1 0 -5.629553 -1.934399 -0.602325 19 1 0 -1.761439 -1.952393 -0.951426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424380 0.000000 3 C 2.445202 1.394572 0.000000 4 C 2.802774 2.417420 1.406320 0.000000 5 C 2.420494 2.796851 2.432446 1.396221 0.000000 6 C 1.394935 2.439252 2.822473 2.433124 1.406406 7 C 1.488462 2.460109 3.758531 4.285743 3.822919 8 C 2.470754 1.496950 2.554611 3.821552 4.286803 9 H 3.436882 2.162611 1.089174 2.167868 3.417617 10 H 3.893030 3.403755 2.162926 1.090346 2.159133 11 H 3.405954 3.887283 3.419951 2.159147 1.090507 12 H 2.161280 3.432099 3.912329 3.418668 2.168441 13 H 2.140233 3.180395 4.379498 4.776103 4.181375 14 H 3.327402 2.190652 2.867502 4.230262 4.908549 15 S 2.624965 2.599241 3.959007 4.972571 4.987285 16 O 3.556558 3.633722 4.962381 5.951471 5.898689 17 O 3.510234 3.413871 4.633652 5.664431 5.734940 18 H 2.193977 3.266715 4.509977 4.909301 4.276999 19 H 3.103882 2.120783 2.895516 4.151768 4.707430 6 7 8 9 10 6 C 0.000000 7 C 2.557264 0.000000 8 C 3.763959 2.710127 0.000000 9 H 3.911597 4.620400 2.806528 0.000000 10 H 3.420369 5.375282 4.710069 2.489753 0.000000 11 H 2.162716 4.713051 5.376190 4.316806 2.487352 12 H 1.089882 2.812991 4.628494 5.001427 4.317399 13 H 2.890576 1.110358 3.487677 5.256713 5.840506 14 H 4.553042 3.586688 1.103825 2.772004 4.981023 15 S 3.996471 1.817742 1.766218 4.457487 5.993799 16 O 4.840011 2.564710 2.697679 5.425156 6.969550 17 O 4.797630 2.714026 2.591255 5.016343 6.632923 18 H 2.939998 1.101002 3.474901 5.400582 5.988903 19 H 4.290788 3.377959 1.118298 2.972514 4.950290 11 12 13 14 15 11 H 0.000000 12 H 2.489499 0.000000 13 H 4.964678 2.910671 0.000000 14 H 5.988912 5.464568 4.168025 0.000000 15 S 6.015945 4.517518 2.438400 2.425785 0.000000 16 O 6.887744 5.225539 3.284165 3.416413 1.404851 17 O 6.742755 5.285064 2.744751 2.658563 1.501978 18 H 5.050351 2.905237 1.752956 4.455057 2.451447 19 H 5.766224 5.157257 4.319538 1.763177 2.415144 16 17 18 19 16 O 0.000000 17 O 2.534065 0.000000 18 H 2.607956 3.516777 0.000000 19 H 2.808280 3.470903 3.883876 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695872 0.725527 -0.007519 2 6 0 0.690234 -0.697535 -0.068543 3 6 0 1.889476 -1.408413 -0.032466 4 6 0 3.106016 -0.704852 0.020142 5 6 0 3.115789 0.691277 0.032745 6 6 0 1.909013 1.413466 0.022029 7 6 0 -0.647530 1.363283 0.056178 8 6 0 -0.654188 -1.328921 -0.254927 9 1 0 1.888670 -2.497534 -0.043231 10 1 0 4.045663 -1.257310 0.046777 11 1 0 4.063634 1.229953 0.057697 12 1 0 1.924242 2.502944 0.047505 13 1 0 -0.759701 1.919289 1.010730 14 1 0 -0.832385 -2.202495 0.395875 15 16 0 -1.819681 -0.024420 -0.011148 16 8 0 -2.657548 0.267762 -1.100283 17 8 0 -2.380115 -0.268250 1.360857 18 1 0 -0.847059 2.107965 -0.729851 19 1 0 -0.694964 -1.731182 -1.297575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4946141 0.6776563 0.6003634 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6621937805 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.004672 0.004470 -0.000341 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932519533752E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002240547 0.001165010 -0.001113553 2 6 -0.000914531 0.001047575 -0.001306426 3 6 -0.002927418 0.000261950 -0.000079880 4 6 -0.000399804 -0.002390485 0.000354068 5 6 0.000083893 -0.002656907 0.000186325 6 6 0.002113176 0.000031078 0.001474574 7 6 0.011929023 -0.004803976 0.008827543 8 6 -0.000243127 0.001976312 -0.015919846 9 1 -0.000727384 -0.000127743 -0.000518656 10 1 -0.000318093 -0.000730142 0.000066986 11 1 0.000282244 -0.000756801 0.000028896 12 1 0.000957937 -0.000143766 0.000046886 13 1 -0.001379696 -0.000597412 -0.000721564 14 1 -0.000209593 0.000863321 0.002467074 15 16 -0.010594585 0.027042870 0.074222883 16 8 0.004191907 -0.027151908 -0.025928861 17 8 -0.006805557 0.006470674 -0.043278254 18 1 0.000191716 0.001760835 -0.001789222 19 1 0.002529345 -0.001260486 0.002981025 ------------------------------------------------------------------- Cartesian Forces: Max 0.074222883 RMS 0.013453732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043775184 RMS 0.005962366 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -7.37D-03 DEPred=-6.06D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.1709D+00 1.6133D+00 Trust test= 1.22D+00 RLast= 5.38D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00978 0.01556 0.01774 0.02083 0.02121 Eigenvalues --- 0.02132 0.02180 0.02201 0.02217 0.02315 Eigenvalues --- 0.03267 0.05134 0.06625 0.07653 0.08268 Eigenvalues --- 0.08768 0.09148 0.09678 0.11040 0.14177 Eigenvalues --- 0.15904 0.15997 0.16000 0.16013 0.17716 Eigenvalues --- 0.22000 0.22590 0.23598 0.24061 0.25080 Eigenvalues --- 0.26295 0.33636 0.33655 0.33793 0.33811 Eigenvalues --- 0.34631 0.35329 0.35659 0.36677 0.37152 Eigenvalues --- 0.38139 0.38738 0.41951 0.43838 0.46359 Eigenvalues --- 0.47671 0.51746 0.57534 0.93410 1.59116 Eigenvalues --- 2.07361 RFO step: Lambda=-4.65106824D-03 EMin= 9.77536163D-03 Quartic linear search produced a step of 0.64351. Iteration 1 RMS(Cart)= 0.04337984 RMS(Int)= 0.00159896 Iteration 2 RMS(Cart)= 0.00147751 RMS(Int)= 0.00083002 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00083002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69169 -0.00493 0.01163 -0.01147 0.00024 2.69193 R2 2.63605 -0.00367 -0.00888 -0.00555 -0.01434 2.62171 R3 2.81279 -0.00192 0.00347 -0.00230 0.00185 2.81463 R4 2.63536 -0.00370 -0.00839 -0.00591 -0.01421 2.62115 R5 2.82883 -0.00294 -0.00752 -0.00348 -0.01182 2.81700 R6 2.65756 -0.00365 0.01188 -0.00804 0.00375 2.66130 R7 2.05824 -0.00075 0.00116 -0.00223 -0.00107 2.05717 R8 2.63848 -0.00235 -0.00895 -0.00563 -0.01477 2.62371 R9 2.06046 -0.00079 0.00020 -0.00212 -0.00191 2.05854 R10 2.65772 -0.00385 0.01175 -0.00828 0.00339 2.66111 R11 2.06076 -0.00080 0.00021 -0.00213 -0.00192 2.05884 R12 2.05958 -0.00096 0.00190 -0.00287 -0.00097 2.05861 R13 2.09827 0.00016 -0.03466 0.00663 -0.02804 2.07024 R14 3.43504 -0.01070 -0.00845 -0.02921 -0.03706 3.39798 R15 2.08059 0.00078 0.01560 0.00250 0.01810 2.09869 R16 2.08593 0.00134 -0.00265 0.00352 0.00087 2.08679 R17 3.33767 0.00367 0.01086 -0.00846 0.00198 3.33965 R18 2.11328 -0.00147 -0.00044 -0.00524 -0.00568 2.10760 R19 2.65478 0.03604 0.02261 0.00805 0.03066 2.68545 R20 2.83833 -0.04378 -0.03118 -0.02528 -0.05646 2.78187 A1 2.09101 0.00047 -0.00247 0.00302 0.00039 2.09139 A2 2.01123 0.00066 0.00104 0.00259 0.00445 2.01568 A3 2.18060 -0.00111 0.00128 -0.00575 -0.00524 2.17536 A4 2.09990 0.00027 0.00001 -0.00128 -0.00152 2.09838 A5 2.01560 -0.00070 -0.00003 0.00034 -0.00121 2.01439 A6 2.16583 0.00048 0.00383 0.00165 0.00455 2.17038 A7 2.08270 -0.00018 0.00146 0.00038 0.00205 2.08475 A8 2.10462 -0.00004 0.00614 -0.00054 0.00549 2.11011 A9 2.09586 0.00021 -0.00759 0.00017 -0.00754 2.08832 A10 2.10209 -0.00018 -0.00124 0.00028 -0.00103 2.10105 A11 2.08624 -0.00004 -0.00653 -0.00057 -0.00707 2.07917 A12 2.09485 0.00022 0.00780 0.00029 0.00811 2.10296 A13 2.10295 -0.00016 -0.00104 -0.00027 -0.00138 2.10157 A14 2.09466 0.00018 0.00816 0.00023 0.00843 2.10308 A15 2.08556 -0.00003 -0.00712 0.00004 -0.00704 2.07851 A16 2.08650 -0.00024 0.00286 -0.00155 0.00151 2.08801 A17 2.10091 0.00002 0.00594 0.00053 0.00636 2.10727 A18 2.09571 0.00022 -0.00875 0.00103 -0.00783 2.08789 A19 1.92039 0.00204 0.03502 0.00382 0.03643 1.95682 A20 1.82690 0.00172 0.00187 -0.00241 -0.00254 1.82435 A21 2.00734 -0.00400 -0.03743 -0.01789 -0.05846 1.94888 A22 1.92728 -0.00123 0.04238 0.00391 0.04480 1.97207 A23 1.83045 0.00006 0.01151 -0.00293 0.01157 1.84202 A24 1.95309 0.00141 -0.04342 0.01623 -0.03078 1.92231 A25 1.98819 -0.00208 -0.01449 -0.00778 -0.02180 1.96639 A26 1.83790 -0.00083 0.00439 -0.00485 -0.00149 1.83641 A27 1.87607 0.00305 0.02909 0.01501 0.04458 1.92065 A28 1.97862 0.00021 0.00929 -0.01317 -0.00409 1.97453 A29 1.83293 -0.00072 0.00077 -0.00519 -0.00440 1.82854 A30 1.95013 0.00062 -0.02943 0.01854 -0.01068 1.93945 A31 1.71474 -0.00086 0.00276 0.00831 0.01103 1.72577 A32 1.82815 0.00826 -0.04626 0.05156 0.00468 1.83284 A33 1.90785 -0.00062 0.02427 -0.03637 -0.01293 1.89492 A34 2.02658 -0.00820 -0.01645 -0.04606 -0.06346 1.96312 A35 1.82596 0.00564 0.01213 0.03210 0.04418 1.87013 A36 2.11695 -0.00355 0.02258 -0.00845 0.01515 2.13210 D1 0.05523 0.00029 0.01308 -0.01380 -0.00107 0.05416 D2 -3.02357 -0.00059 -0.02933 -0.02588 -0.05537 -3.07894 D3 -3.05935 -0.00019 0.02016 -0.00825 0.01156 -3.04780 D4 0.14504 -0.00107 -0.02225 -0.02033 -0.04274 0.10229 D5 -0.03401 -0.00020 -0.00434 0.01065 0.00654 -0.02746 D6 3.11902 -0.00023 -0.00764 0.00896 0.00136 3.12038 D7 3.07778 0.00036 -0.01216 0.00468 -0.00714 3.07064 D8 -0.05238 0.00033 -0.01546 0.00299 -0.01232 -0.06471 D9 2.04847 0.00209 0.05725 0.01361 0.07187 2.12033 D10 -0.02234 0.00155 -0.00807 0.00846 0.00042 -0.02192 D11 -2.17275 0.00099 0.07414 0.00075 0.07293 -2.09982 D12 -1.06453 0.00155 0.06479 0.01932 0.08507 -0.97946 D13 -3.13533 0.00101 -0.00053 0.01417 0.01362 -3.12172 D14 0.99744 0.00045 0.08167 0.00646 0.08614 1.08357 D15 -0.03643 -0.00018 -0.01333 0.00799 -0.00513 -0.04157 D16 3.10356 -0.00009 -0.01147 0.01038 -0.00100 3.10256 D17 3.03670 0.00074 0.03258 0.02109 0.05403 3.09073 D18 -0.10649 0.00083 0.03443 0.02349 0.05816 -0.04833 D19 -2.37022 0.00198 0.03622 0.04736 0.08346 -2.28676 D20 -0.19150 0.00030 0.04199 0.02213 0.06368 -0.12782 D21 1.88996 0.00208 0.02436 0.04845 0.07293 1.96288 D22 0.83684 0.00107 -0.00765 0.03489 0.02689 0.86372 D23 3.01555 -0.00061 -0.00189 0.00966 0.00711 3.02266 D24 -1.18618 0.00117 -0.01952 0.03598 0.01635 -1.16982 D25 -0.00286 0.00001 0.00501 0.00086 0.00588 0.00302 D26 -3.13982 0.00005 0.00164 -0.00092 0.00069 -3.13913 D27 3.14033 -0.00008 0.00313 -0.00153 0.00179 -3.14107 D28 0.00337 -0.00005 -0.00024 -0.00331 -0.00340 -0.00003 D29 0.02394 0.00005 0.00369 -0.00393 -0.00035 0.02359 D30 -3.12471 0.00008 0.00390 -0.00421 -0.00036 -3.12507 D31 -3.12231 0.00002 0.00699 -0.00215 0.00487 -3.11744 D32 0.01222 0.00004 0.00720 -0.00243 0.00486 0.01708 D33 -0.00507 0.00003 -0.00392 -0.00198 -0.00589 -0.01096 D34 3.12512 0.00006 -0.00049 -0.00030 -0.00067 3.12446 D35 -3.13964 0.00001 -0.00419 -0.00171 -0.00593 3.13761 D36 -0.00945 0.00003 -0.00076 -0.00002 -0.00071 -0.01016 D37 -0.08060 -0.00123 0.02917 0.00353 0.03248 -0.04811 D38 -2.17275 0.00535 0.06234 0.03373 0.09541 -2.07735 D39 1.81702 0.00441 0.04961 0.03223 0.08181 1.89884 D40 -2.14673 -0.00400 -0.03106 -0.00157 -0.03368 -2.18041 D41 2.04430 0.00258 0.00212 0.02864 0.02925 2.07354 D42 -0.24911 0.00164 -0.01062 0.02714 0.01565 -0.23346 D43 2.10446 -0.00416 -0.04758 -0.01040 -0.05679 2.04767 D44 0.01231 0.00242 -0.01441 0.01980 0.00613 0.01844 D45 -2.28110 0.00148 -0.02714 0.01830 -0.00746 -2.28856 D46 0.15169 0.00066 -0.03918 -0.01375 -0.05312 0.09856 D47 2.08805 0.00698 -0.09840 0.03537 -0.06283 2.02521 D48 -1.81232 0.00013 -0.06887 0.01371 -0.05572 -1.86804 D49 2.33638 -0.00244 -0.04838 -0.03548 -0.08407 2.25231 D50 -2.01044 0.00388 -0.10759 0.01363 -0.09378 -2.10422 D51 0.37237 -0.00297 -0.07807 -0.00803 -0.08666 0.28571 D52 -1.87976 -0.00279 -0.06189 -0.03810 -0.09986 -1.97962 D53 0.05660 0.00353 -0.12110 0.01102 -0.10957 -0.05297 D54 2.43942 -0.00333 -0.09158 -0.01064 -0.10246 2.33696 Item Value Threshold Converged? Maximum Force 0.043775 0.000450 NO RMS Force 0.005962 0.000300 NO Maximum Displacement 0.136909 0.001800 NO RMS Displacement 0.043459 0.001200 NO Predicted change in Energy=-3.904858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.231799 -0.370102 0.055805 2 6 0 -2.808308 -0.422400 0.042964 3 6 0 -2.066956 0.748700 -0.010292 4 6 0 -2.732962 1.986141 -0.102423 5 6 0 -4.120054 2.036229 -0.136182 6 6 0 -4.878385 0.852778 -0.050163 7 6 0 -4.919650 -1.678314 0.239853 8 6 0 -2.218015 -1.790776 0.078524 9 1 0 -0.978956 0.723283 0.015812 10 1 0 -2.145553 2.902480 -0.146262 11 1 0 -4.636898 2.991395 -0.222899 12 1 0 -5.966281 0.908231 -0.061744 13 1 0 -5.568306 -1.682665 1.122687 14 1 0 -1.427613 -1.893527 0.842819 15 16 0 -3.585137 -2.879037 0.342916 16 8 0 -3.797569 -3.760366 -0.751430 17 8 0 -3.494243 -3.360966 1.730923 18 1 0 -5.583251 -1.916852 -0.618122 19 1 0 -1.708843 -2.012710 -0.888618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424509 0.000000 3 C 2.437751 1.387053 0.000000 4 C 2.797039 2.414102 1.408302 0.000000 5 C 2.416562 2.792423 2.426683 1.388407 0.000000 6 C 1.387349 2.433098 2.813637 2.426950 1.408198 7 C 1.489440 2.464517 3.753775 4.281003 3.818191 8 C 2.464580 1.490692 2.545515 3.816152 4.278998 9 H 3.431920 2.158670 1.088610 2.164562 3.407848 10 H 3.886263 3.395567 2.159499 1.089333 2.156188 11 H 3.397269 3.881806 3.417526 2.156391 1.089490 12 H 2.157865 3.428459 3.902926 3.408504 2.164826 13 H 2.155762 3.220505 4.410740 4.795853 4.184776 14 H 3.286894 2.170324 2.849197 4.201101 4.863195 15 S 2.606791 2.593934 3.948430 4.959283 4.967445 16 O 3.511990 3.570954 4.886305 5.880216 5.838068 17 O 3.506462 3.457583 4.685971 5.703706 5.745209 18 H 2.161721 3.220361 4.454094 4.860396 4.242648 19 H 3.155219 2.146102 2.919775 4.202111 4.772212 6 7 8 9 10 6 C 0.000000 7 C 2.547987 0.000000 8 C 3.752667 2.708783 0.000000 9 H 3.902136 4.620273 2.803514 0.000000 10 H 3.417438 5.369205 4.699195 2.477119 0.000000 11 H 2.159128 4.701092 5.367589 4.310667 2.494108 12 H 1.089370 2.806530 4.621018 4.991355 4.310699 13 H 2.877506 1.095522 3.510899 5.298668 5.860803 14 H 4.499715 3.550240 1.104283 2.780814 4.949283 15 S 3.969061 1.798133 1.767268 4.458237 5.978096 16 O 4.789680 2.564497 2.657648 5.351293 6.891219 17 O 4.779514 2.662028 2.612408 5.094051 6.676342 18 H 2.913805 1.110580 3.438898 5.345251 5.938550 19 H 4.354311 3.419729 1.115292 2.972606 4.990080 11 12 13 14 15 11 H 0.000000 12 H 2.476449 0.000000 13 H 4.952268 2.876457 0.000000 14 H 5.941189 5.409953 4.155493 0.000000 15 S 5.990685 4.491881 2.443830 2.424055 0.000000 16 O 6.824228 5.193724 3.311293 3.412243 1.421077 17 O 6.743558 5.248873 2.736491 2.685714 1.472101 18 H 5.014247 2.904714 1.756554 4.405022 2.416992 19 H 5.835902 5.228900 4.364600 1.758173 2.405759 16 17 18 19 16 O 0.000000 17 O 2.532509 0.000000 18 H 2.570014 3.459397 0.000000 19 H 2.726884 3.444915 3.885021 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688311 0.717816 -0.019837 2 6 0 0.690399 -0.705945 -0.065955 3 6 0 1.887769 -1.404429 -0.017610 4 6 0 3.102699 -0.693572 0.026471 5 6 0 3.104342 0.694833 0.025288 6 6 0 1.890839 1.409084 0.008651 7 6 0 -0.656280 1.354995 0.047303 8 6 0 -0.651992 -1.344416 -0.177788 9 1 0 1.900311 -2.492965 -0.015681 10 1 0 4.040078 -1.247381 0.061996 11 1 0 4.043562 1.246658 0.043845 12 1 0 1.906744 2.498227 0.024144 13 1 0 -0.771437 1.982311 0.938023 14 1 0 -0.799943 -2.155559 0.556785 15 16 0 -1.810955 -0.022748 0.004509 16 8 0 -2.587755 0.184218 -1.167331 17 8 0 -2.423241 -0.162831 1.335886 18 1 0 -0.833819 2.029698 -0.816783 19 1 0 -0.758760 -1.838318 -1.172040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5030696 0.6822226 0.6055719 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3608689987 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.018547 0.002630 -0.000309 Ang= 2.15 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) = -0.982219030926E-01 A.U. after 17 cycles NFock= 16 Conv=0.19D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001381311 -0.000731689 0.002949105 2 6 -0.001914774 -0.000956827 0.000530706 3 6 0.000867071 0.003900340 -0.001376117 4 6 0.004121019 -0.001560888 0.000425515 5 6 -0.004224861 -0.001385571 -0.000186955 6 6 -0.001300587 0.003898598 -0.000072503 7 6 0.009446784 -0.001221676 -0.006872274 8 6 0.001923457 -0.001413349 -0.009173242 9 1 -0.000102176 -0.000467278 -0.000357229 10 1 -0.000248387 0.000171119 -0.000117913 11 1 0.000311485 0.000171789 0.000094534 12 1 0.000303359 -0.000446232 0.000258712 13 1 -0.003061433 -0.000233367 0.004146259 14 1 0.000972715 0.000173541 0.002042691 15 16 -0.012537448 0.016104998 0.042948232 16 8 0.004811044 -0.018878188 -0.015142333 17 8 -0.000923772 0.001178006 -0.022987264 18 1 -0.001600022 0.000857216 0.001205869 19 1 0.001775215 0.000839459 0.001684207 ------------------------------------------------------------------- Cartesian Forces: Max 0.042948232 RMS 0.008124817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022649593 RMS 0.003525365 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -4.97D-03 DEPred=-3.90D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 4.1709D+00 1.2280D+00 Trust test= 1.27D+00 RLast= 4.09D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00832 0.01607 0.01773 0.02085 0.02124 Eigenvalues --- 0.02135 0.02187 0.02216 0.02227 0.02520 Eigenvalues --- 0.03286 0.05243 0.07188 0.07533 0.08121 Eigenvalues --- 0.08689 0.09163 0.09507 0.11253 0.13372 Eigenvalues --- 0.15930 0.15998 0.16000 0.16010 0.16938 Eigenvalues --- 0.21201 0.21999 0.22621 0.24040 0.24777 Eigenvalues --- 0.26055 0.33629 0.33655 0.33786 0.33809 Eigenvalues --- 0.34669 0.35426 0.35881 0.36767 0.37211 Eigenvalues --- 0.38224 0.38689 0.41931 0.44112 0.46410 Eigenvalues --- 0.47671 0.51622 0.59506 0.91858 1.28699 Eigenvalues --- 2.07196 RFO step: Lambda=-2.82508060D-03 EMin= 8.31947491D-03 Quartic linear search produced a step of 0.47895. Iteration 1 RMS(Cart)= 0.04661509 RMS(Int)= 0.00114159 Iteration 2 RMS(Cart)= 0.00132875 RMS(Int)= 0.00026319 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00026319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69193 -0.00114 0.00012 0.00217 0.00210 2.69403 R2 2.62171 0.00254 -0.00687 0.01007 0.00319 2.62490 R3 2.81463 0.00027 0.00088 0.00444 0.00548 2.82012 R4 2.62115 0.00252 -0.00681 0.01006 0.00324 2.62439 R5 2.81700 0.00119 -0.00566 0.00398 -0.00199 2.81502 R6 2.66130 -0.00133 0.00179 -0.00031 0.00150 2.66281 R7 2.05717 -0.00010 -0.00051 0.00056 0.00005 2.05722 R8 2.62371 0.00345 -0.00707 0.01137 0.00432 2.62803 R9 2.05854 0.00001 -0.00092 0.00089 -0.00002 2.05852 R10 2.66111 -0.00137 0.00162 -0.00030 0.00134 2.66244 R11 2.05884 0.00000 -0.00092 0.00073 -0.00019 2.05864 R12 2.05861 -0.00033 -0.00046 -0.00024 -0.00071 2.05790 R13 2.07024 0.00515 -0.01343 0.01611 0.00268 2.07291 R14 3.39798 -0.00226 -0.01775 -0.01493 -0.03241 3.36557 R15 2.09869 -0.00016 0.00867 0.00100 0.00967 2.10836 R16 2.08679 0.00209 0.00041 0.00675 0.00717 2.09396 R17 3.33965 0.00526 0.00095 0.02044 0.02136 3.36101 R18 2.10760 -0.00082 -0.00272 -0.00582 -0.00854 2.09905 R19 2.68545 0.02265 0.01469 0.01583 0.03051 2.71596 R20 2.78187 -0.02212 -0.02704 -0.01184 -0.03888 2.74298 A1 2.09139 0.00047 0.00019 0.00344 0.00364 2.09503 A2 2.01568 -0.00029 0.00213 -0.00067 0.00102 2.01671 A3 2.17536 -0.00015 -0.00251 -0.00181 -0.00411 2.17125 A4 2.09838 0.00001 -0.00073 -0.00162 -0.00241 2.09597 A5 2.01439 -0.00029 -0.00058 -0.00026 -0.00206 2.01233 A6 2.17038 0.00029 0.00218 0.00194 0.00421 2.17459 A7 2.08475 -0.00020 0.00098 -0.00014 0.00078 2.08553 A8 2.11011 -0.00036 0.00263 -0.00310 -0.00045 2.10966 A9 2.08832 0.00056 -0.00361 0.00325 -0.00033 2.08800 A10 2.10105 0.00009 -0.00049 0.00125 0.00073 2.10179 A11 2.07917 0.00027 -0.00339 0.00167 -0.00171 2.07746 A12 2.10296 -0.00036 0.00388 -0.00292 0.00097 2.10393 A13 2.10157 0.00007 -0.00066 0.00064 -0.00005 2.10152 A14 2.10308 -0.00040 0.00404 -0.00292 0.00112 2.10420 A15 2.07851 0.00033 -0.00337 0.00231 -0.00105 2.07746 A16 2.08801 -0.00043 0.00072 -0.00250 -0.00187 2.08614 A17 2.10727 -0.00025 0.00305 -0.00121 0.00186 2.10913 A18 2.08789 0.00068 -0.00375 0.00375 0.00003 2.08792 A19 1.95682 -0.00007 0.01745 -0.00311 0.01375 1.97057 A20 1.82435 0.00241 -0.00122 0.00857 0.00648 1.83083 A21 1.94888 -0.00160 -0.02800 -0.00517 -0.03350 1.91538 A22 1.97207 -0.00179 0.02146 -0.00970 0.01128 1.98336 A23 1.84202 -0.00034 0.00554 -0.01147 -0.00542 1.83661 A24 1.92231 0.00134 -0.01474 0.02154 0.00610 1.92841 A25 1.96639 -0.00144 -0.01044 -0.00655 -0.01664 1.94975 A26 1.83641 0.00020 -0.00071 0.00113 -0.00075 1.83566 A27 1.92065 0.00083 0.02135 0.01051 0.03187 1.95252 A28 1.97453 -0.00005 -0.00196 -0.01183 -0.01399 1.96054 A29 1.82854 -0.00051 -0.00211 -0.00689 -0.00888 1.81965 A30 1.93945 0.00104 -0.00511 0.01480 0.00971 1.94917 A31 1.72577 -0.00201 0.00528 -0.00357 0.00151 1.72728 A32 1.83284 0.00694 0.00224 0.04034 0.04283 1.87566 A33 1.89492 0.00219 -0.00620 0.01865 0.01198 1.90689 A34 1.96312 -0.00427 -0.03040 0.01246 -0.01820 1.94491 A35 1.87013 0.00261 0.02116 -0.01027 0.01090 1.88104 A36 2.13210 -0.00459 0.00725 -0.04636 -0.03945 2.09265 D1 0.05416 -0.00029 -0.00051 -0.02362 -0.02427 0.02989 D2 -3.07894 -0.00068 -0.02652 -0.03100 -0.05743 -3.13637 D3 -3.04780 -0.00089 0.00553 -0.04884 -0.04354 -3.09133 D4 0.10229 -0.00129 -0.02047 -0.05622 -0.07669 0.02560 D5 -0.02746 0.00013 0.00313 0.01192 0.01514 -0.01232 D6 3.12038 0.00001 0.00065 0.00564 0.00631 3.12669 D7 3.07064 0.00079 -0.00342 0.03963 0.03635 3.10699 D8 -0.06471 0.00067 -0.00590 0.03336 0.02753 -0.03718 D9 2.12033 0.00100 0.03442 0.03039 0.06505 2.18538 D10 -0.02192 0.00166 0.00020 0.03843 0.03869 0.01677 D11 -2.09982 -0.00055 0.03493 0.01026 0.04477 -2.05505 D12 -0.97946 0.00035 0.04074 0.00366 0.04463 -0.93483 D13 -3.12172 0.00101 0.00652 0.01170 0.01827 -3.10344 D14 1.08357 -0.00120 0.04125 -0.01647 0.02435 1.10792 D15 -0.04157 0.00023 -0.00246 0.01832 0.01594 -0.02563 D16 3.10256 0.00017 -0.00048 0.01446 0.01402 3.11658 D17 3.09073 0.00066 0.02588 0.02637 0.05232 -3.14013 D18 -0.04833 0.00060 0.02786 0.02252 0.05040 0.00207 D19 -2.28676 0.00101 0.03997 0.06140 0.10116 -2.18560 D20 -0.12782 0.00021 0.03050 0.04353 0.07368 -0.05414 D21 1.96288 0.00199 0.03493 0.06721 0.10217 2.06505 D22 0.86372 0.00060 0.01288 0.05370 0.06634 0.93007 D23 3.02266 -0.00020 0.00340 0.03583 0.03887 3.06153 D24 -1.16982 0.00158 0.00783 0.05952 0.06736 -1.10247 D25 0.00302 -0.00001 0.00282 -0.00152 0.00127 0.00428 D26 -3.13913 -0.00003 0.00033 -0.00240 -0.00209 -3.14122 D27 -3.14107 0.00005 0.00086 0.00227 0.00316 -3.13791 D28 -0.00003 0.00004 -0.00163 0.00140 -0.00020 -0.00023 D29 0.02359 -0.00015 -0.00017 -0.01010 -0.01031 0.01328 D30 -3.12507 -0.00005 -0.00017 -0.00473 -0.00490 -3.12997 D31 -3.11744 -0.00013 0.00233 -0.00921 -0.00690 -3.12434 D32 0.01708 -0.00004 0.00233 -0.00384 -0.00149 0.01559 D33 -0.01096 0.00007 -0.00282 0.00470 0.00191 -0.00905 D34 3.12446 0.00019 -0.00032 0.01088 0.01063 3.13509 D35 3.13761 -0.00002 -0.00284 -0.00058 -0.00343 3.13418 D36 -0.01016 0.00010 -0.00034 0.00561 0.00529 -0.00487 D37 -0.04811 -0.00130 0.01556 -0.01038 0.00518 -0.04294 D38 -2.07735 0.00194 0.04570 -0.03486 0.01079 -2.06655 D39 1.89884 0.00138 0.03918 -0.01754 0.02152 1.92036 D40 -2.18041 -0.00179 -0.01613 -0.00670 -0.02299 -2.20340 D41 2.07354 0.00145 0.01401 -0.03118 -0.01737 2.05617 D42 -0.23346 0.00089 0.00750 -0.01386 -0.00664 -0.24010 D43 2.04767 -0.00112 -0.02720 -0.00054 -0.02759 2.02008 D44 0.01844 0.00212 0.00294 -0.02502 -0.02197 -0.00353 D45 -2.28856 0.00155 -0.00357 -0.00771 -0.01124 -2.29981 D46 0.09856 0.00064 -0.02544 -0.01720 -0.04286 0.05571 D47 2.02521 0.00610 -0.03009 0.03054 0.00018 2.02540 D48 -1.86804 -0.00172 -0.02669 -0.03301 -0.05988 -1.92792 D49 2.25231 -0.00105 -0.04026 -0.03176 -0.07215 2.18016 D50 -2.10422 0.00441 -0.04491 0.01598 -0.02911 -2.13333 D51 0.28571 -0.00341 -0.04151 -0.04757 -0.08918 0.19653 D52 -1.97962 -0.00101 -0.04783 -0.03820 -0.08604 -2.06567 D53 -0.05297 0.00445 -0.05248 0.00954 -0.04300 -0.09597 D54 2.33696 -0.00337 -0.04907 -0.05401 -0.10307 2.23389 Item Value Threshold Converged? Maximum Force 0.022650 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.180452 0.001800 NO RMS Displacement 0.046661 0.001200 NO Predicted change in Energy=-2.143706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.227931 -0.365990 0.072897 2 6 0 -2.804220 -0.420836 0.023594 3 6 0 -2.064896 0.751471 -0.064565 4 6 0 -2.733705 1.989670 -0.136062 5 6 0 -4.123240 2.041840 -0.113626 6 6 0 -4.879611 0.858336 -0.003018 7 6 0 -4.917426 -1.679611 0.234373 8 6 0 -2.216570 -1.787154 0.106524 9 1 0 -0.976667 0.725834 -0.079679 10 1 0 -2.146380 2.904474 -0.205367 11 1 0 -4.642826 2.997056 -0.179641 12 1 0 -5.966928 0.914425 0.019481 13 1 0 -5.599260 -1.701156 1.093391 14 1 0 -1.478176 -1.866589 0.928896 15 16 0 -3.603135 -2.877225 0.335660 16 8 0 -3.752940 -3.777098 -0.774924 17 8 0 -3.536141 -3.401273 1.687625 18 1 0 -5.560366 -1.879661 -0.655226 19 1 0 -1.638360 -2.044991 -0.806168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425619 0.000000 3 C 2.438511 1.388768 0.000000 4 C 2.797411 2.416817 1.409096 0.000000 5 C 2.417311 2.797037 2.429864 1.390695 0.000000 6 C 1.389037 2.438080 2.817415 2.429512 1.408905 7 C 1.492341 2.468720 3.759847 4.285964 3.821130 8 C 2.463009 1.489642 2.548900 3.819774 4.283112 9 H 3.433085 2.159970 1.088636 2.165096 3.410857 10 H 3.886671 3.397479 2.159140 1.089321 2.158825 11 H 3.397939 3.886356 3.420763 2.159044 1.089387 12 H 2.160191 3.433025 3.906338 3.410877 2.165172 13 H 2.169014 3.255139 4.455106 4.831683 4.200660 14 H 3.247412 2.160593 2.861021 4.192996 4.833118 15 S 2.601099 2.601825 3.961539 4.966396 4.966846 16 O 3.546840 3.578015 4.884879 5.890891 5.868090 17 O 3.506974 3.491090 4.741309 5.747347 5.763390 18 H 2.144003 3.191442 4.414753 4.819882 4.211512 19 H 3.209000 2.164628 2.924399 4.234066 4.832850 6 7 8 9 10 6 C 0.000000 7 C 2.549306 0.000000 8 C 3.755316 2.706018 0.000000 9 H 3.905945 4.627567 2.808405 0.000000 10 H 3.420259 5.374561 4.702507 2.475984 0.000000 11 H 2.159024 4.702981 5.371896 4.313834 2.498294 12 H 1.088996 2.806539 4.622909 4.994808 4.313634 13 H 2.875936 1.096939 3.524755 5.351144 5.900930 14 H 4.456841 3.513653 1.108076 2.826551 4.949352 15 S 3.962134 1.780982 1.778572 4.478043 5.986892 16 O 4.832440 2.602721 2.664068 5.335490 6.895566 17 O 4.775715 2.642728 2.616587 5.167909 6.728841 18 H 2.895761 1.115696 3.430713 5.303787 5.894541 19 H 4.424937 3.459552 1.110771 2.939915 5.011612 11 12 13 14 15 11 H 0.000000 12 H 2.475933 0.000000 13 H 4.960702 2.851268 0.000000 14 H 5.907529 5.358168 4.127682 0.000000 15 S 5.987793 4.479296 2.437583 2.426677 0.000000 16 O 6.858237 5.248162 3.347990 3.424558 1.437223 17 O 6.756482 5.226536 2.738608 2.676965 1.451525 18 H 4.985020 2.903005 1.758135 4.378799 2.409925 19 H 5.902677 5.308139 4.406278 1.751552 2.420067 16 17 18 19 16 O 0.000000 17 O 2.500479 0.000000 18 H 2.623239 3.449890 0.000000 19 H 2.733609 3.414685 3.928390 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692254 0.711757 -0.022107 2 6 0 0.696874 -0.713459 -0.055697 3 6 0 1.899650 -1.406857 -0.020979 4 6 0 3.112514 -0.690521 0.016121 5 6 0 3.109113 0.700152 0.023212 6 6 0 1.892397 1.410384 0.009522 7 6 0 -0.656200 1.350585 0.003408 8 6 0 -0.647624 -1.353637 -0.094807 9 1 0 1.917219 -2.495350 -0.022635 10 1 0 4.051542 -1.242003 0.042857 11 1 0 4.045685 1.256283 0.040971 12 1 0 1.904446 2.499247 0.021444 13 1 0 -0.785991 2.040296 0.846455 14 1 0 -0.777168 -2.085645 0.726908 15 16 0 -1.806861 -0.008769 0.009217 16 8 0 -2.601285 0.093379 -1.184126 17 8 0 -2.455054 -0.081753 1.305922 18 1 0 -0.794561 1.975463 -0.910464 19 1 0 -0.794548 -1.951416 -1.019407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5190739 0.6785414 0.6020746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1124041490 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016907 0.000525 -0.000283 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100727892557 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001756375 0.000028554 0.002943947 2 6 -0.002899538 -0.000144828 0.001653263 3 6 -0.000692368 0.003478935 -0.001265068 4 6 0.002539801 -0.002704097 0.000295680 5 6 -0.002641865 -0.002502340 -0.000036153 6 6 0.000802702 0.003257701 -0.000852281 7 6 0.004927528 0.002163207 -0.010822027 8 6 -0.000371882 -0.002172023 -0.004473811 9 1 -0.000207398 -0.000528190 -0.000188427 10 1 -0.000487123 0.000204728 -0.000173906 11 1 0.000539328 0.000190458 0.000209638 12 1 0.000313883 -0.000521983 0.000399862 13 1 -0.002088106 0.000155886 0.003743474 14 1 0.000403893 -0.000122397 0.000853014 15 16 -0.003849838 0.005350029 0.015965421 16 8 0.003187938 -0.005898044 -0.006136938 17 8 -0.000217267 -0.001155281 -0.004955842 18 1 -0.001590371 -0.000350711 0.002492687 19 1 0.000574308 0.001270396 0.000347466 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965421 RMS 0.003468697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008102782 RMS 0.001353540 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -2.51D-03 DEPred=-2.14D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 4.1709D+00 1.0434D+00 Trust test= 1.17D+00 RLast= 3.48D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00985 0.01621 0.01766 0.02085 0.02123 Eigenvalues --- 0.02135 0.02187 0.02208 0.02229 0.02480 Eigenvalues --- 0.03247 0.05012 0.06903 0.07305 0.08025 Eigenvalues --- 0.08766 0.09211 0.09606 0.11296 0.12840 Eigenvalues --- 0.15805 0.15999 0.16000 0.16016 0.16227 Eigenvalues --- 0.19114 0.22000 0.22635 0.24056 0.24665 Eigenvalues --- 0.25853 0.33624 0.33655 0.33779 0.33807 Eigenvalues --- 0.34667 0.35418 0.35933 0.36691 0.37203 Eigenvalues --- 0.38002 0.38475 0.41944 0.43917 0.46383 Eigenvalues --- 0.47672 0.51352 0.59696 0.92086 1.19269 Eigenvalues --- 2.07348 RFO step: Lambda=-9.27531998D-04 EMin= 9.84857294D-03 Quartic linear search produced a step of 0.33332. Iteration 1 RMS(Cart)= 0.02465239 RMS(Int)= 0.00047990 Iteration 2 RMS(Cart)= 0.00048769 RMS(Int)= 0.00008449 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69403 -0.00254 0.00070 -0.01104 -0.01046 2.68357 R2 2.62490 0.00046 0.00106 0.00061 0.00166 2.62656 R3 2.82012 -0.00064 0.00183 -0.00405 -0.00221 2.81790 R4 2.62439 0.00065 0.00108 0.00102 0.00208 2.62647 R5 2.81502 0.00060 -0.00066 0.00072 -0.00001 2.81500 R6 2.66281 -0.00278 0.00050 -0.00943 -0.00891 2.65389 R7 2.05722 -0.00019 0.00002 -0.00101 -0.00099 2.05623 R8 2.62803 0.00082 0.00144 0.00175 0.00324 2.63127 R9 2.05852 -0.00008 -0.00001 -0.00056 -0.00057 2.05795 R10 2.66244 -0.00265 0.00045 -0.00895 -0.00848 2.65397 R11 2.05864 -0.00010 -0.00006 -0.00067 -0.00073 2.05791 R12 2.05790 -0.00033 -0.00024 -0.00163 -0.00187 2.05603 R13 2.07291 0.00423 0.00089 0.01485 0.01574 2.08865 R14 3.36557 0.00130 -0.01080 0.00028 -0.01044 3.35513 R15 2.10836 -0.00101 0.00322 -0.00495 -0.00173 2.10663 R16 2.09396 0.00091 0.00239 0.00253 0.00492 2.09888 R17 3.36101 0.00060 0.00712 -0.00259 0.00456 3.36557 R18 2.09905 -0.00028 -0.00285 -0.00010 -0.00295 2.09611 R19 2.71596 0.00810 0.01017 -0.00047 0.00970 2.72566 R20 2.74298 -0.00421 -0.01296 0.00323 -0.00973 2.73326 A1 2.09503 0.00021 0.00121 0.00108 0.00223 2.09727 A2 2.01671 -0.00040 0.00034 -0.00102 -0.00093 2.01578 A3 2.17125 0.00020 -0.00137 0.00008 -0.00113 2.17012 A4 2.09597 -0.00002 -0.00080 0.00090 0.00004 2.09602 A5 2.01233 0.00049 -0.00069 0.00267 0.00163 2.01395 A6 2.17459 -0.00046 0.00140 -0.00308 -0.00149 2.17311 A7 2.08553 -0.00011 0.00026 -0.00090 -0.00074 2.08479 A8 2.10966 -0.00048 -0.00015 -0.00447 -0.00457 2.10509 A9 2.08800 0.00059 -0.00011 0.00537 0.00531 2.09331 A10 2.10179 0.00007 0.00024 0.00013 0.00034 2.10213 A11 2.07746 0.00051 -0.00057 0.00495 0.00439 2.08185 A12 2.10393 -0.00057 0.00032 -0.00507 -0.00473 2.09920 A13 2.10152 0.00009 -0.00002 0.00049 0.00045 2.10197 A14 2.10420 -0.00061 0.00037 -0.00550 -0.00512 2.09908 A15 2.07746 0.00052 -0.00035 0.00502 0.00467 2.08213 A16 2.08614 -0.00022 -0.00062 -0.00125 -0.00195 2.08418 A17 2.10913 -0.00044 0.00062 -0.00455 -0.00389 2.10524 A18 2.08792 0.00066 0.00001 0.00580 0.00585 2.09376 A19 1.97057 -0.00043 0.00458 -0.01370 -0.00913 1.96143 A20 1.83083 0.00116 0.00216 0.00177 0.00360 1.83444 A21 1.91538 0.00013 -0.01117 0.02075 0.00936 1.92474 A22 1.98336 -0.00126 0.00376 -0.01401 -0.01030 1.97306 A23 1.83661 -0.00051 -0.00181 -0.01259 -0.01431 1.82230 A24 1.92841 0.00097 0.00203 0.02026 0.02224 1.95064 A25 1.94975 -0.00067 -0.00555 0.00051 -0.00498 1.94477 A26 1.83566 0.00043 -0.00025 -0.00118 -0.00183 1.83383 A27 1.95252 -0.00026 0.01062 -0.00813 0.00248 1.95499 A28 1.96054 -0.00035 -0.00466 0.00130 -0.00337 1.95717 A29 1.81965 -0.00008 -0.00296 -0.00277 -0.00570 1.81395 A30 1.94917 0.00091 0.00324 0.01036 0.01360 1.96277 A31 1.72728 -0.00174 0.00050 -0.00305 -0.00256 1.72472 A32 1.87566 0.00265 0.01427 0.02091 0.03526 1.91093 A33 1.90689 0.00161 0.00399 -0.01451 -0.01058 1.89632 A34 1.94491 -0.00245 -0.00607 -0.03363 -0.03960 1.90532 A35 1.88104 0.00160 0.00363 0.02317 0.02678 1.90781 A36 2.09265 -0.00163 -0.01315 0.00519 -0.00815 2.08450 D1 0.02989 -0.00033 -0.00809 -0.01718 -0.02527 0.00462 D2 -3.13637 -0.00020 -0.01914 0.00340 -0.01567 3.13115 D3 -3.09133 -0.00088 -0.01451 -0.02441 -0.03897 -3.13031 D4 0.02560 -0.00075 -0.02556 -0.00383 -0.02938 -0.00378 D5 -0.01232 0.00010 0.00505 0.00714 0.01218 -0.00014 D6 3.12669 0.00012 0.00210 0.00984 0.01195 3.13864 D7 3.10699 0.00070 0.01212 0.01504 0.02718 3.13417 D8 -0.03718 0.00072 0.00918 0.01774 0.02694 -0.01024 D9 2.18538 0.00039 0.02168 -0.01238 0.00934 2.19473 D10 0.01677 0.00142 0.01290 0.01219 0.02515 0.04192 D11 -2.05505 -0.00043 0.01492 -0.02295 -0.00804 -2.06309 D12 -0.93483 -0.00019 0.01487 -0.01999 -0.00505 -0.93989 D13 -3.10344 0.00084 0.00609 0.00458 0.01075 -3.09269 D14 1.10792 -0.00101 0.00812 -0.03056 -0.02244 1.08548 D15 -0.02563 0.00030 0.00531 0.01501 0.02030 -0.00532 D16 3.11658 0.00027 0.00467 0.01478 0.01945 3.13602 D17 -3.14013 0.00015 0.01744 -0.00769 0.00973 -3.13040 D18 0.00207 0.00011 0.01680 -0.00792 0.00888 0.01095 D19 -2.18560 0.00019 0.03372 -0.00778 0.02591 -2.15969 D20 -0.05414 -0.00034 0.02456 -0.00666 0.01785 -0.03629 D21 2.06505 0.00089 0.03406 0.00061 0.03467 2.09972 D22 0.93007 0.00033 0.02211 0.01392 0.03601 0.96608 D23 3.06153 -0.00020 0.01296 0.01505 0.02796 3.08949 D24 -1.10247 0.00103 0.02245 0.02232 0.04478 -1.05769 D25 0.00428 -0.00006 0.00042 -0.00307 -0.00266 0.00162 D26 -3.14122 -0.00004 -0.00070 -0.00155 -0.00224 3.13973 D27 -3.13791 -0.00002 0.00105 -0.00285 -0.00181 -3.13973 D28 -0.00023 0.00000 -0.00007 -0.00133 -0.00139 -0.00163 D29 0.01328 -0.00017 -0.00344 -0.00699 -0.01041 0.00287 D30 -3.12997 -0.00012 -0.00163 -0.00616 -0.00778 -3.13775 D31 -3.12434 -0.00019 -0.00230 -0.00856 -0.01086 -3.13520 D32 0.01559 -0.00014 -0.00050 -0.00773 -0.00823 0.00736 D33 -0.00905 0.00014 0.00064 0.00481 0.00547 -0.00358 D34 3.13509 0.00012 0.00354 0.00216 0.00572 3.14081 D35 3.13418 0.00009 -0.00114 0.00401 0.00288 3.13705 D36 -0.00487 0.00007 0.00176 0.00136 0.00313 -0.00174 D37 -0.04294 -0.00137 0.00173 -0.01397 -0.01225 -0.05519 D38 -2.06655 0.00120 0.00360 0.01740 0.02103 -2.04552 D39 1.92036 0.00014 0.00717 0.00572 0.01282 1.93318 D40 -2.20340 -0.00088 -0.00766 0.01052 0.00286 -2.20054 D41 2.05617 0.00169 -0.00579 0.04190 0.03614 2.09231 D42 -0.24010 0.00063 -0.00221 0.03021 0.02793 -0.21217 D43 2.02008 -0.00007 -0.00920 0.02168 0.01258 2.03266 D44 -0.00353 0.00249 -0.00732 0.05306 0.04586 0.04233 D45 -2.29981 0.00143 -0.00375 0.04137 0.03765 -2.26215 D46 0.05571 0.00096 -0.01429 0.01197 -0.00233 0.05337 D47 2.02540 0.00227 0.00006 0.02269 0.02270 2.04809 D48 -1.92792 -0.00057 -0.01996 0.02189 0.00195 -1.92598 D49 2.18016 0.00022 -0.02405 0.01257 -0.01149 2.16867 D50 -2.13333 0.00153 -0.00970 0.02329 0.01354 -2.11979 D51 0.19653 -0.00131 -0.02972 0.02249 -0.00721 0.18932 D52 -2.06567 0.00050 -0.02868 0.01676 -0.01192 -2.07759 D53 -0.09597 0.00180 -0.01433 0.02748 0.01310 -0.08287 D54 2.23389 -0.00104 -0.03436 0.02669 -0.00765 2.22624 Item Value Threshold Converged? Maximum Force 0.008103 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.130971 0.001800 NO RMS Displacement 0.024697 0.001200 NO Predicted change in Energy=-6.425897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225061 -0.363693 0.082666 2 6 0 -2.807208 -0.420404 0.026852 3 6 0 -2.066879 0.750358 -0.086986 4 6 0 -2.733062 1.984937 -0.152523 5 6 0 -4.123475 2.039876 -0.102223 6 6 0 -4.878102 0.861560 0.018193 7 6 0 -4.915121 -1.678455 0.219784 8 6 0 -2.218448 -1.785667 0.118682 9 1 0 -0.979949 0.717121 -0.125263 10 1 0 -2.150215 2.900696 -0.239928 11 1 0 -4.637277 2.998493 -0.156870 12 1 0 -5.964158 0.913442 0.057533 13 1 0 -5.603358 -1.704403 1.084235 14 1 0 -1.494502 -1.859750 0.957739 15 16 0 -3.609731 -2.876403 0.334389 16 8 0 -3.683633 -3.777592 -0.789350 17 8 0 -3.592115 -3.414318 1.676903 18 1 0 -5.570683 -1.864614 -0.662438 19 1 0 -1.615801 -2.039662 -0.777228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420084 0.000000 3 C 2.434675 1.389867 0.000000 4 C 2.792389 2.413160 1.404379 0.000000 5 C 2.412809 2.793242 2.427484 1.392407 0.000000 6 C 1.389915 2.435592 2.815387 2.427409 1.404418 7 C 1.491169 2.462359 3.755759 4.280238 3.815282 8 C 2.459635 1.489635 2.548862 3.815211 4.279335 9 H 3.426681 2.157771 1.088111 2.163679 3.410568 10 H 3.881403 3.395956 2.157380 1.089020 2.157251 11 H 3.395819 3.882237 3.415544 2.157162 1.089001 12 H 2.157815 3.427306 3.903367 3.410603 2.163906 13 H 2.168029 3.253486 4.461424 4.835225 4.197304 14 H 3.234176 2.159042 2.869099 4.189073 4.821007 15 S 2.599174 2.602028 3.963754 4.963694 4.962294 16 O 3.564865 3.564410 4.858965 5.875022 5.874398 17 O 3.499789 3.507459 4.773068 5.765130 5.761585 18 H 2.149103 3.193377 4.409747 4.809485 4.201582 19 H 3.218156 2.165177 2.909316 4.223261 4.835980 6 7 8 9 10 6 C 0.000000 7 C 2.548271 0.000000 8 C 3.753887 2.700697 0.000000 9 H 3.903464 4.619894 2.803094 0.000000 10 H 3.415562 5.368861 4.700559 2.480055 0.000000 11 H 2.157574 4.700309 5.367946 4.310650 2.490369 12 H 1.088007 2.800845 4.617280 4.991423 4.310896 13 H 2.871691 1.105269 3.520869 5.357478 5.906314 14 H 4.442637 3.504010 1.110677 2.842168 4.952395 15 S 3.959938 1.775460 1.780984 4.476655 5.986226 16 O 4.858046 2.634633 2.634209 5.287094 6.874065 17 O 4.763214 2.624264 2.639606 5.209606 6.755200 18 H 2.893951 1.114779 3.442943 5.294218 5.881011 19 H 4.437611 3.465547 1.109212 2.903311 4.998143 11 12 13 14 15 11 H 0.000000 12 H 2.480730 0.000000 13 H 4.958919 2.835031 0.000000 14 H 5.892530 5.336552 4.113738 0.000000 15 S 5.984278 4.470223 2.431132 2.428239 0.000000 16 O 6.872030 5.284298 3.390247 3.394516 1.442357 17 O 6.751239 5.194078 2.705580 2.708111 1.446377 18 H 4.977615 2.896683 1.754309 4.386371 2.421304 19 H 5.907382 5.322205 4.413395 1.748483 2.431375 16 17 18 19 16 O 0.000000 17 O 2.494543 0.000000 18 H 2.690083 3.433486 0.000000 19 H 2.701199 3.437769 3.960418 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694897 0.708052 -0.030077 2 6 0 0.697055 -0.712030 -0.031208 3 6 0 1.900317 -1.407110 -0.003747 4 6 0 3.109630 -0.693425 0.018514 5 6 0 3.107265 0.698976 0.015151 6 6 0 1.895325 1.408270 -0.007075 7 6 0 -0.651937 1.347879 -0.045735 8 6 0 -0.647667 -1.352813 -0.042800 9 1 0 1.911726 -2.495152 0.000830 10 1 0 4.050797 -1.240809 0.041782 11 1 0 4.046751 1.249523 0.028842 12 1 0 1.902393 2.496253 -0.008814 13 1 0 -0.785852 2.067112 0.782751 14 1 0 -0.773999 -2.046480 0.815378 15 16 0 -1.805468 -0.000597 0.011152 16 8 0 -2.597786 -0.007211 -1.194079 17 8 0 -2.467636 0.011068 1.296999 18 1 0 -0.777805 1.960846 -0.968319 19 1 0 -0.792449 -1.999382 -0.932372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5259902 0.6783980 0.6021991 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1932305096 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.017341 0.000457 0.000234 Ang= 1.99 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) = -0.101429858750 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322282 -0.001053004 0.001566469 2 6 -0.000197934 -0.001172802 0.000543906 3 6 0.000981313 0.001965523 -0.000570383 4 6 0.001827139 -0.000354429 0.000077137 5 6 -0.001872113 -0.000234281 -0.000109519 6 6 -0.000594250 0.002085801 -0.000604575 7 6 -0.000352815 0.001448783 -0.006465734 8 6 0.000086411 -0.000800744 0.001086595 9 1 0.000249349 -0.000221279 -0.000023615 10 1 -0.000116246 0.000367230 -0.000146650 11 1 0.000125172 0.000371646 0.000123539 12 1 -0.000289172 -0.000158163 0.000192662 13 1 -0.000337436 0.000096124 0.001415995 14 1 -0.000103955 -0.000063835 -0.000153892 15 16 0.000861201 0.002165222 0.004446815 16 8 -0.000256374 -0.002748690 -0.002652484 17 8 0.000849929 -0.001494644 -0.000314147 18 1 -0.000245825 -0.000439538 0.001838007 19 1 -0.000292111 0.000241081 -0.000250124 ------------------------------------------------------------------- Cartesian Forces: Max 0.006465734 RMS 0.001438900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797075 RMS 0.000677163 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 DE= -7.02D-04 DEPred=-6.43D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 4.1709D+00 5.0198D-01 Trust test= 1.09D+00 RLast= 1.67D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00944 0.01595 0.01764 0.02085 0.02125 Eigenvalues --- 0.02133 0.02187 0.02198 0.02230 0.02534 Eigenvalues --- 0.03206 0.04951 0.06524 0.07746 0.08031 Eigenvalues --- 0.08874 0.09145 0.09657 0.11725 0.13170 Eigenvalues --- 0.15260 0.15999 0.16000 0.16015 0.16179 Eigenvalues --- 0.19023 0.22001 0.22636 0.24048 0.24596 Eigenvalues --- 0.25798 0.33621 0.33655 0.33769 0.33807 Eigenvalues --- 0.34584 0.35287 0.35463 0.36562 0.37106 Eigenvalues --- 0.37980 0.38515 0.41943 0.43409 0.46360 Eigenvalues --- 0.47671 0.51430 0.61193 0.92834 1.14618 Eigenvalues --- 2.07398 RFO step: Lambda=-2.00157851D-04 EMin= 9.43789967D-03 Quartic linear search produced a step of 0.12678. Iteration 1 RMS(Cart)= 0.00787338 RMS(Int)= 0.00003379 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68357 0.00079 -0.00133 0.00130 -0.00004 2.68353 R2 2.62656 0.00213 0.00021 0.00433 0.00454 2.63110 R3 2.81790 0.00041 -0.00028 0.00024 -0.00004 2.81787 R4 2.62647 0.00217 0.00026 0.00445 0.00471 2.63118 R5 2.81500 0.00076 0.00000 0.00085 0.00084 2.81584 R6 2.65389 0.00016 -0.00113 -0.00070 -0.00183 2.65206 R7 2.05623 0.00026 -0.00013 0.00059 0.00046 2.05669 R8 2.63127 0.00187 0.00041 0.00418 0.00459 2.63586 R9 2.05795 0.00026 -0.00007 0.00064 0.00057 2.05852 R10 2.65397 0.00012 -0.00107 -0.00079 -0.00186 2.65210 R11 2.05791 0.00026 -0.00009 0.00063 0.00053 2.05845 R12 2.05603 0.00029 -0.00024 0.00063 0.00039 2.05643 R13 2.08865 0.00132 0.00200 0.00428 0.00628 2.09493 R14 3.35513 0.00227 -0.00132 0.00449 0.00318 3.35831 R15 2.10663 -0.00124 -0.00022 -0.00374 -0.00396 2.10267 R16 2.09888 -0.00018 0.00062 0.00003 0.00066 2.09953 R17 3.36557 -0.00009 0.00058 0.00579 0.00636 3.37194 R18 2.09611 -0.00001 -0.00037 -0.00027 -0.00065 2.09546 R19 2.72566 0.00380 0.00123 0.00405 0.00528 2.73094 R20 2.73326 0.00027 -0.00123 0.00225 0.00102 2.73428 A1 2.09727 -0.00008 0.00028 -0.00011 0.00015 2.09741 A2 2.01578 -0.00049 -0.00012 -0.00151 -0.00167 2.01411 A3 2.17012 0.00057 -0.00014 0.00169 0.00153 2.17165 A4 2.09602 -0.00005 0.00001 0.00007 0.00007 2.09609 A5 2.01395 -0.00003 0.00021 0.00005 0.00023 2.01418 A6 2.17311 0.00008 -0.00019 -0.00005 -0.00022 2.17288 A7 2.08479 -0.00009 -0.00009 -0.00052 -0.00063 2.08416 A8 2.10509 -0.00017 -0.00058 -0.00153 -0.00210 2.10299 A9 2.09331 0.00026 0.00067 0.00205 0.00273 2.09604 A10 2.10213 0.00014 0.00004 0.00048 0.00051 2.10264 A11 2.08185 0.00024 0.00056 0.00199 0.00255 2.08440 A12 2.09920 -0.00037 -0.00060 -0.00246 -0.00306 2.09614 A13 2.10197 0.00014 0.00006 0.00047 0.00053 2.10250 A14 2.09908 -0.00035 -0.00065 -0.00232 -0.00297 2.09611 A15 2.08213 0.00021 0.00059 0.00185 0.00244 2.08457 A16 2.08418 -0.00005 -0.00025 -0.00036 -0.00061 2.08357 A17 2.10524 -0.00016 -0.00049 -0.00133 -0.00183 2.10341 A18 2.09376 0.00022 0.00074 0.00170 0.00244 2.09620 A19 1.96143 -0.00053 -0.00116 -0.00423 -0.00539 1.95604 A20 1.83444 0.00051 0.00046 0.00342 0.00381 1.83825 A21 1.92474 0.00062 0.00119 0.00754 0.00864 1.93338 A22 1.97306 -0.00048 -0.00131 -0.00605 -0.00736 1.96570 A23 1.82230 -0.00013 -0.00181 -0.00329 -0.00507 1.81723 A24 1.95064 0.00003 0.00282 0.00297 0.00572 1.95636 A25 1.94477 -0.00001 -0.00063 0.00077 0.00015 1.94492 A26 1.83383 0.00074 -0.00023 0.00224 0.00198 1.83581 A27 1.95499 -0.00058 0.00031 -0.00206 -0.00174 1.95325 A28 1.95717 -0.00027 -0.00043 -0.00045 -0.00087 1.95630 A29 1.81395 0.00022 -0.00072 0.00090 0.00017 1.81412 A30 1.96277 -0.00014 0.00172 -0.00153 0.00020 1.96297 A31 1.72472 -0.00076 -0.00032 -0.00444 -0.00475 1.71998 A32 1.91093 -0.00015 0.00447 -0.00150 0.00297 1.91389 A33 1.89632 0.00150 -0.00134 0.01380 0.01245 1.90877 A34 1.90532 0.00046 -0.00502 0.00973 0.00473 1.91005 A35 1.90781 -0.00015 0.00339 -0.00608 -0.00266 1.90515 A36 2.08450 -0.00088 -0.00103 -0.01040 -0.01146 2.07305 D1 0.00462 -0.00020 -0.00320 -0.00536 -0.00857 -0.00395 D2 3.13115 -0.00001 -0.00199 -0.00046 -0.00245 3.12870 D3 -3.13031 -0.00038 -0.00494 -0.01568 -0.02062 3.13226 D4 -0.00378 -0.00020 -0.00372 -0.01078 -0.01450 -0.01827 D5 -0.00014 0.00008 0.00154 0.00126 0.00280 0.00266 D6 3.13864 0.00009 0.00151 0.00273 0.00424 -3.14030 D7 3.13417 0.00028 0.00345 0.01253 0.01598 -3.13304 D8 -0.01024 0.00029 0.00342 0.01400 0.01743 0.00718 D9 2.19473 -0.00017 0.00118 0.00223 0.00342 2.19815 D10 0.04192 0.00039 0.00319 0.00992 0.01313 0.05505 D11 -2.06309 -0.00027 -0.00102 0.00036 -0.00069 -2.06378 D12 -0.93989 -0.00037 -0.00064 -0.00857 -0.00920 -0.94909 D13 -3.09269 0.00020 0.00136 -0.00088 0.00051 -3.09218 D14 1.08548 -0.00046 -0.00284 -0.01044 -0.01331 1.07217 D15 -0.00532 0.00017 0.00257 0.00524 0.00782 0.00249 D16 3.13602 0.00014 0.00247 0.00452 0.00699 -3.14018 D17 -3.13040 -0.00003 0.00123 -0.00013 0.00110 -3.12930 D18 0.01095 -0.00006 0.00113 -0.00085 0.00027 0.01122 D19 -2.15969 -0.00026 0.00328 0.00455 0.00784 -2.15185 D20 -0.03629 -0.00013 0.00226 0.00584 0.00811 -0.02817 D21 2.09972 -0.00016 0.00440 0.00424 0.00863 2.10836 D22 0.96608 -0.00006 0.00457 0.00970 0.01427 0.98035 D23 3.08949 0.00006 0.00354 0.01099 0.01454 3.10403 D24 -1.05769 0.00004 0.00568 0.00939 0.01506 -1.04263 D25 0.00162 -0.00004 -0.00034 -0.00110 -0.00144 0.00018 D26 3.13973 -0.00001 -0.00028 0.00038 0.00010 3.13983 D27 -3.13973 0.00000 -0.00023 -0.00038 -0.00061 -3.14034 D28 -0.00163 0.00002 -0.00018 0.00110 0.00093 -0.00070 D29 0.00287 -0.00008 -0.00132 -0.00301 -0.00433 -0.00146 D30 -3.13775 -0.00008 -0.00099 -0.00357 -0.00456 3.14087 D31 -3.13520 -0.00011 -0.00138 -0.00452 -0.00589 -3.14109 D32 0.00736 -0.00010 -0.00104 -0.00508 -0.00612 0.00124 D33 -0.00358 0.00006 0.00069 0.00290 0.00359 0.00002 D34 3.14081 0.00004 0.00073 0.00144 0.00216 -3.14021 D35 3.13705 0.00006 0.00036 0.00345 0.00382 3.14087 D36 -0.00174 0.00004 0.00040 0.00199 0.00239 0.00065 D37 -0.05519 -0.00040 -0.00155 -0.00537 -0.00694 -0.06213 D38 -2.04552 -0.00052 0.00267 -0.01366 -0.01099 -2.05652 D39 1.93318 -0.00042 0.00163 -0.00961 -0.00801 1.92517 D40 -2.20054 0.00020 0.00036 0.00116 0.00152 -2.19902 D41 2.09231 0.00008 0.00458 -0.00712 -0.00253 2.08978 D42 -0.21217 0.00018 0.00354 -0.00308 0.00044 -0.21172 D43 2.03266 0.00067 0.00159 0.00739 0.00901 2.04167 D44 0.04233 0.00055 0.00581 -0.00089 0.00496 0.04728 D45 -2.26215 0.00065 0.00477 0.00315 0.00794 -2.25422 D46 0.05337 0.00029 -0.00030 0.00003 -0.00026 0.05311 D47 2.04809 -0.00006 0.00288 -0.00046 0.00242 2.05051 D48 -1.92598 -0.00097 0.00025 -0.01131 -0.01106 -1.93703 D49 2.16867 0.00060 -0.00146 0.00215 0.00069 2.16936 D50 -2.11979 0.00024 0.00172 0.00166 0.00337 -2.11642 D51 0.18932 -0.00067 -0.00091 -0.00919 -0.01010 0.17922 D52 -2.07759 0.00060 -0.00151 0.00196 0.00046 -2.07713 D53 -0.08287 0.00024 0.00166 0.00148 0.00314 -0.07973 D54 2.22624 -0.00067 -0.00097 -0.00937 -0.01034 2.21591 Item Value Threshold Converged? Maximum Force 0.003797 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.028733 0.001800 NO RMS Displacement 0.007872 0.001200 NO Predicted change in Energy=-1.092286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225461 -0.361444 0.088786 2 6 0 -2.807697 -0.418935 0.032003 3 6 0 -2.065836 0.752700 -0.092834 4 6 0 -2.731667 1.986353 -0.158624 5 6 0 -4.124118 2.042653 -0.099603 6 6 0 -4.879179 0.866190 0.024659 7 6 0 -4.914636 -1.678191 0.210211 8 6 0 -2.218997 -1.784511 0.126718 9 1 0 -0.979049 0.716022 -0.138280 10 1 0 -2.151416 2.903260 -0.254624 11 1 0 -4.634624 3.003553 -0.150537 12 1 0 -5.965315 0.916838 0.068876 13 1 0 -5.605787 -1.708338 1.076455 14 1 0 -1.500150 -1.859140 0.970558 15 16 0 -3.611815 -2.880626 0.332868 16 8 0 -3.680207 -3.787787 -0.790007 17 8 0 -3.590016 -3.429523 1.671450 18 1 0 -5.572310 -1.861916 -0.668298 19 1 0 -1.610497 -2.035638 -0.765612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420065 0.000000 3 C 2.436859 1.392361 0.000000 4 C 2.793705 2.414028 1.403410 0.000000 5 C 2.413596 2.794584 2.429105 1.394838 0.000000 6 C 1.392317 2.437753 2.818081 2.429026 1.403433 7 C 1.491150 2.461032 3.757224 4.281388 3.816489 8 C 2.460174 1.490079 2.551294 3.816237 4.281109 9 H 3.428073 2.158952 1.088355 2.164676 3.413635 10 H 3.883026 3.398505 2.158335 1.089323 2.157830 11 H 3.398220 3.883865 3.415895 2.157778 1.089284 12 H 2.159050 3.428732 3.906281 3.413518 2.164683 13 H 2.166775 3.253114 4.467124 4.841150 4.200999 14 H 3.232326 2.159804 2.876197 4.192792 4.822286 15 S 2.604307 2.607115 3.971439 4.970283 4.968719 16 O 3.579023 3.575772 4.869114 5.885497 5.887933 17 O 3.510231 3.516170 4.788195 5.780800 5.776384 18 H 2.153739 3.196201 4.411659 4.810218 4.203134 19 H 3.220397 2.164072 2.904272 4.219226 4.836768 6 7 8 9 10 6 C 0.000000 7 C 2.551385 0.000000 8 C 3.756754 2.699027 0.000000 9 H 3.906419 4.619800 2.803633 0.000000 10 H 3.415896 5.370396 4.703741 2.484348 0.000000 11 H 2.158430 4.703964 5.370073 4.312328 2.487411 12 H 1.088215 2.803227 4.619040 4.994606 4.312349 13 H 2.874444 1.108592 3.518259 5.362817 5.913652 14 H 4.442970 3.502797 1.111024 2.851759 4.960410 15 S 3.967346 1.777143 1.784351 4.482111 5.994268 16 O 4.874497 2.640956 2.643603 5.292003 6.884326 17 O 4.777762 2.637613 2.640446 5.222817 6.773734 18 H 2.898825 1.112685 3.447137 5.293839 5.880523 19 H 4.441781 3.463717 1.108869 2.892042 4.994639 11 12 13 14 15 11 H 0.000000 12 H 2.484605 0.000000 13 H 4.964936 2.834789 0.000000 14 H 5.893010 5.334490 4.109770 0.000000 15 S 5.991943 4.475421 2.429630 2.430887 0.000000 16 O 6.887826 5.300274 3.393471 3.401752 1.445153 17 O 6.767223 5.205876 2.716584 2.706454 1.446916 18 H 4.981980 2.901612 1.751818 4.389572 2.425622 19 H 5.909070 5.327094 4.411652 1.748603 2.434325 16 17 18 19 16 O 0.000000 17 O 2.489028 0.000000 18 H 2.702563 3.444024 0.000000 19 H 2.711885 3.435212 3.966814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698532 0.708694 -0.023860 2 6 0 0.699529 -0.711370 -0.025377 3 6 0 1.904537 -1.408759 -0.008832 4 6 0 3.113212 -0.695868 0.012330 5 6 0 3.111762 0.698962 0.017038 6 6 0 1.901514 1.409310 -0.001088 7 6 0 -0.648548 1.347389 -0.055076 8 6 0 -0.645998 -1.351549 -0.033339 9 1 0 1.912836 -2.497080 -0.011215 10 1 0 4.056064 -1.241251 0.026951 11 1 0 4.053480 1.246148 0.034177 12 1 0 1.907253 2.497507 0.001401 13 1 0 -0.786373 2.069855 0.774395 14 1 0 -0.773433 -2.039522 0.829696 15 16 0 -1.807831 0.002018 0.010341 16 8 0 -2.606413 -0.010601 -1.194057 17 8 0 -2.479916 0.009718 1.291671 18 1 0 -0.772560 1.962325 -0.974066 19 1 0 -0.788592 -2.004067 -0.918481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277887 0.6757363 0.5998699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9313556043 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 0.000140 0.000110 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544776365 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235874 -0.000446164 0.000090124 2 6 -0.000359085 -0.000281289 0.000228380 3 6 -0.000059448 0.000630116 -0.000035937 4 6 0.000476684 -0.000406041 0.000026710 5 6 -0.000503254 -0.000365181 0.000017408 6 6 0.000264360 0.000604771 -0.000237876 7 6 -0.000796638 0.000530605 -0.002228749 8 6 -0.000942886 -0.001041780 0.000974575 9 1 0.000029447 -0.000091279 0.000026403 10 1 -0.000086730 0.000103065 -0.000061586 11 1 0.000079160 0.000106857 0.000034790 12 1 -0.000080255 -0.000080971 0.000054181 13 1 0.000211770 0.000164568 0.000402538 14 1 -0.000365841 -0.000077198 -0.000319717 15 16 0.002619590 0.001107422 0.002009676 16 8 -0.000314263 -0.000187726 -0.001175572 17 8 -0.000137348 0.000003500 -0.000499079 18 1 0.000022669 -0.000303360 0.000949949 19 1 -0.000293806 0.000030086 -0.000256219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619590 RMS 0.000683211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001947707 RMS 0.000283600 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -1.15D-04 DEPred=-1.09D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 4.1709D+00 2.0071D-01 Trust test= 1.05D+00 RLast= 6.69D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.01073 0.01510 0.01749 0.02084 0.02122 Eigenvalues --- 0.02125 0.02173 0.02187 0.02230 0.02637 Eigenvalues --- 0.02920 0.05144 0.06636 0.07807 0.08062 Eigenvalues --- 0.08520 0.09128 0.09594 0.11417 0.13162 Eigenvalues --- 0.14919 0.15998 0.16000 0.16010 0.16167 Eigenvalues --- 0.19846 0.22001 0.22630 0.24023 0.24540 Eigenvalues --- 0.25625 0.33629 0.33655 0.33775 0.33809 Eigenvalues --- 0.34212 0.34779 0.35413 0.36562 0.37036 Eigenvalues --- 0.38101 0.38580 0.41951 0.43146 0.46314 Eigenvalues --- 0.47669 0.52072 0.63828 0.92169 1.09715 Eigenvalues --- 2.06756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.54718015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06050 -0.06050 Iteration 1 RMS(Cart)= 0.00333338 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68353 -0.00025 0.00000 -0.00088 -0.00088 2.68265 R2 2.63110 0.00023 0.00027 0.00085 0.00112 2.63222 R3 2.81787 -0.00022 0.00000 -0.00082 -0.00082 2.81704 R4 2.63118 0.00028 0.00029 0.00095 0.00124 2.63242 R5 2.81584 0.00000 0.00005 0.00024 0.00029 2.81613 R6 2.65206 -0.00033 -0.00011 -0.00133 -0.00144 2.65062 R7 2.05669 0.00003 0.00003 0.00009 0.00011 2.05681 R8 2.63586 0.00023 0.00028 0.00108 0.00136 2.63722 R9 2.05852 0.00005 0.00003 0.00018 0.00021 2.05873 R10 2.65210 -0.00034 -0.00011 -0.00133 -0.00145 2.65066 R11 2.05845 0.00006 0.00003 0.00020 0.00024 2.05868 R12 2.05643 0.00008 0.00002 0.00020 0.00022 2.05665 R13 2.09493 0.00018 0.00038 0.00178 0.00216 2.09710 R14 3.35831 0.00058 0.00019 0.00184 0.00203 3.36035 R15 2.10267 -0.00071 -0.00024 -0.00257 -0.00281 2.09986 R16 2.09953 -0.00047 0.00004 -0.00093 -0.00089 2.09864 R17 3.37194 -0.00195 0.00038 -0.00358 -0.00319 3.36874 R18 2.09546 0.00004 -0.00004 0.00056 0.00052 2.09598 R19 2.73094 0.00105 0.00032 -0.00024 0.00008 2.73102 R20 2.73428 -0.00047 0.00006 0.00059 0.00065 2.73493 A1 2.09741 -0.00003 0.00001 -0.00034 -0.00033 2.09708 A2 2.01411 -0.00014 -0.00010 -0.00022 -0.00032 2.01379 A3 2.17165 0.00017 0.00009 0.00056 0.00065 2.17230 A4 2.09609 -0.00001 0.00000 0.00026 0.00027 2.09635 A5 2.01418 0.00004 0.00001 0.00032 0.00032 2.01450 A6 2.17288 -0.00003 -0.00001 -0.00054 -0.00055 2.17233 A7 2.08416 -0.00001 -0.00004 -0.00014 -0.00018 2.08398 A8 2.10299 -0.00009 -0.00013 -0.00098 -0.00111 2.10188 A9 2.09604 0.00010 0.00017 0.00112 0.00128 2.09732 A10 2.10264 0.00001 0.00003 -0.00002 0.00001 2.10265 A11 2.08440 0.00013 0.00015 0.00129 0.00144 2.08584 A12 2.09614 -0.00014 -0.00018 -0.00127 -0.00145 2.09469 A13 2.10250 0.00001 0.00003 0.00007 0.00010 2.10260 A14 2.09611 -0.00013 -0.00018 -0.00124 -0.00142 2.09469 A15 2.08457 0.00012 0.00015 0.00117 0.00132 2.08589 A16 2.08357 0.00002 -0.00004 0.00015 0.00012 2.08369 A17 2.10341 -0.00010 -0.00011 -0.00117 -0.00128 2.10213 A18 2.09620 0.00008 0.00015 0.00102 0.00117 2.09737 A19 1.95604 -0.00004 -0.00033 -0.00303 -0.00337 1.95268 A20 1.83825 -0.00029 0.00023 -0.00047 -0.00025 1.83800 A21 1.93338 0.00042 0.00052 0.00589 0.00640 1.93978 A22 1.96570 0.00000 -0.00045 -0.00259 -0.00304 1.96266 A23 1.81723 -0.00007 -0.00031 -0.00123 -0.00152 1.81571 A24 1.95636 0.00001 0.00035 0.00164 0.00197 1.95833 A25 1.94492 0.00012 0.00001 0.00135 0.00136 1.94628 A26 1.83581 0.00019 0.00012 0.00016 0.00028 1.83609 A27 1.95325 -0.00021 -0.00011 -0.00290 -0.00300 1.95025 A28 1.95630 -0.00018 -0.00005 0.00151 0.00146 1.95776 A29 1.81412 0.00017 0.00001 0.00150 0.00151 1.81563 A30 1.96297 -0.00010 0.00001 -0.00166 -0.00165 1.96132 A31 1.71998 0.00020 -0.00029 0.00014 -0.00015 1.71983 A32 1.91389 -0.00056 0.00018 -0.00188 -0.00170 1.91219 A33 1.90877 0.00014 0.00075 -0.00183 -0.00108 1.90768 A34 1.91005 0.00004 0.00029 -0.00457 -0.00429 1.90576 A35 1.90515 0.00000 -0.00016 0.00463 0.00447 1.90962 A36 2.07305 0.00019 -0.00069 0.00299 0.00230 2.07534 D1 -0.00395 -0.00005 -0.00052 -0.00067 -0.00119 -0.00513 D2 3.12870 0.00004 -0.00015 0.00441 0.00426 3.13297 D3 3.13226 -0.00005 -0.00125 0.00032 -0.00093 3.13133 D4 -0.01827 0.00003 -0.00088 0.00540 0.00452 -0.01375 D5 0.00266 0.00002 0.00017 0.00027 0.00044 0.00310 D6 -3.14030 0.00004 0.00026 0.00157 0.00182 -3.13848 D7 -3.13304 0.00003 0.00097 -0.00081 0.00016 -3.13287 D8 0.00718 0.00004 0.00105 0.00049 0.00154 0.00873 D9 2.19815 -0.00020 0.00021 -0.00784 -0.00762 2.19052 D10 0.05505 0.00003 0.00079 -0.00256 -0.00177 0.05328 D11 -2.06378 -0.00005 -0.00004 -0.00750 -0.00756 -2.07134 D12 -0.94909 -0.00020 -0.00056 -0.00680 -0.00736 -0.95644 D13 -3.09218 0.00002 0.00003 -0.00153 -0.00150 -3.09368 D14 1.07217 -0.00005 -0.00081 -0.00647 -0.00729 1.06488 D15 0.00249 0.00003 0.00047 0.00041 0.00088 0.00338 D16 -3.14018 0.00003 0.00042 0.00126 0.00168 -3.13849 D17 -3.12930 -0.00006 0.00007 -0.00516 -0.00509 -3.13439 D18 0.01122 -0.00006 0.00002 -0.00431 -0.00430 0.00692 D19 -2.15185 -0.00007 0.00047 -0.00808 -0.00761 -2.15946 D20 -0.02817 -0.00011 0.00049 -0.00539 -0.00490 -0.03307 D21 2.10836 -0.00023 0.00052 -0.00898 -0.00846 2.09989 D22 0.98035 0.00001 0.00086 -0.00274 -0.00188 0.97847 D23 3.10403 -0.00002 0.00088 -0.00005 0.00083 3.10485 D24 -1.04263 -0.00014 0.00091 -0.00365 -0.00274 -1.04536 D25 0.00018 0.00001 -0.00009 0.00024 0.00015 0.00033 D26 3.13983 0.00002 0.00001 0.00123 0.00124 3.14107 D27 -3.14034 0.00000 -0.00004 -0.00061 -0.00064 -3.14098 D28 -0.00070 0.00001 0.00006 0.00039 0.00045 -0.00025 D29 -0.00146 -0.00003 -0.00026 -0.00063 -0.00090 -0.00236 D30 3.14087 -0.00003 -0.00028 -0.00130 -0.00157 3.13930 D31 -3.14109 -0.00004 -0.00036 -0.00164 -0.00200 3.14010 D32 0.00124 -0.00004 -0.00037 -0.00230 -0.00267 -0.00143 D33 0.00002 0.00001 0.00022 0.00037 0.00059 0.00061 D34 -3.14021 0.00000 0.00013 -0.00091 -0.00078 -3.14099 D35 3.14087 0.00001 0.00023 0.00103 0.00126 -3.14105 D36 0.00065 0.00000 0.00014 -0.00026 -0.00011 0.00053 D37 -0.06213 -0.00009 -0.00042 -0.00064 -0.00106 -0.06319 D38 -2.05652 -0.00005 -0.00067 0.00498 0.00431 -2.05220 D39 1.92517 0.00004 -0.00048 0.00396 0.00348 1.92865 D40 -2.19902 0.00016 0.00009 0.00494 0.00503 -2.19399 D41 2.08978 0.00020 -0.00015 0.01056 0.01040 2.10018 D42 -0.21172 0.00029 0.00003 0.00954 0.00957 -0.20215 D43 2.04167 0.00024 0.00055 0.00713 0.00767 2.04934 D44 0.04728 0.00029 0.00030 0.01275 0.01305 0.06033 D45 -2.25422 0.00038 0.00048 0.01173 0.01221 -2.24200 D46 0.05311 0.00011 -0.00002 0.00329 0.00328 0.05639 D47 2.05051 -0.00040 0.00015 -0.00021 -0.00006 2.05045 D48 -1.93703 -0.00013 -0.00067 0.00378 0.00311 -1.93392 D49 2.16936 0.00027 0.00004 0.00590 0.00594 2.17530 D50 -2.11642 -0.00024 0.00020 0.00239 0.00260 -2.11382 D51 0.17922 0.00004 -0.00061 0.00638 0.00577 0.18499 D52 -2.07713 0.00030 0.00003 0.00771 0.00773 -2.06940 D53 -0.07973 -0.00021 0.00019 0.00420 0.00439 -0.07534 D54 2.21591 0.00006 -0.00063 0.00819 0.00756 2.22347 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.010328 0.001800 NO RMS Displacement 0.003334 0.001200 NO Predicted change in Energy=-2.320366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225743 -0.361523 0.088727 2 6 0 -2.808294 -0.418854 0.035736 3 6 0 -2.065648 0.753029 -0.089401 4 6 0 -2.730993 1.985919 -0.158087 5 6 0 -4.124262 2.042356 -0.101515 6 6 0 -4.879316 0.866724 0.022006 7 6 0 -4.914436 -1.678087 0.209519 8 6 0 -2.219411 -1.784742 0.127168 9 1 0 -0.978794 0.714838 -0.133420 10 1 0 -2.151885 2.903535 -0.255468 11 1 0 -4.633290 3.004133 -0.153365 12 1 0 -5.965659 0.916367 0.065116 13 1 0 -5.601790 -1.706906 1.080281 14 1 0 -1.497101 -1.861439 0.967235 15 16 0 -3.610281 -2.880513 0.333684 16 8 0 -3.675430 -3.783085 -0.793128 17 8 0 -3.593758 -3.431902 1.671690 18 1 0 -5.576723 -1.865470 -0.662847 19 1 0 -1.615962 -2.032856 -0.769765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419597 0.000000 3 C 2.437205 1.393016 0.000000 4 C 2.793864 2.413810 1.402647 0.000000 5 C 2.413529 2.794309 2.429074 1.395559 0.000000 6 C 1.392911 2.437628 2.818167 2.429057 1.402666 7 C 1.490714 2.460020 3.757029 4.281062 3.816125 8 C 2.460162 1.490232 2.551633 3.815884 4.281055 9 H 3.427911 2.158921 1.088415 2.164823 3.414278 10 H 3.883292 3.399109 2.158631 1.089435 2.157685 11 H 3.398873 3.883711 3.415310 2.157664 1.089409 12 H 2.158904 3.428211 3.906487 3.414209 2.164800 13 H 2.164888 3.248657 4.463602 4.838594 4.199607 14 H 3.235276 2.160549 2.876660 4.194164 4.825331 15 S 2.604632 2.606093 3.970834 4.969622 4.968723 16 O 3.575976 3.571693 4.864460 5.880191 5.883498 17 O 3.511752 3.517351 4.790638 5.783185 5.778684 18 H 2.156819 3.200768 4.417355 4.815201 4.206643 19 H 3.215792 2.162288 2.902804 4.215211 4.831716 6 7 8 9 10 6 C 0.000000 7 C 2.551952 0.000000 8 C 3.757183 2.698391 0.000000 9 H 3.906571 4.618763 2.802666 0.000000 10 H 3.415329 5.370210 4.704351 2.486249 0.000000 11 H 2.158657 4.704668 5.370180 4.312378 2.485541 12 H 1.088331 2.803054 4.618898 4.994883 4.312365 13 H 2.874976 1.109736 3.514964 5.358172 5.911196 14 H 4.446989 3.505129 1.110553 2.849085 4.962734 15 S 3.968549 1.778220 1.782661 4.479895 5.994099 16 O 4.871808 2.640351 2.638240 5.285676 6.879038 17 O 4.780408 2.637803 2.643390 5.224166 6.777219 18 H 2.901773 1.111197 3.449954 5.298984 5.885481 19 H 4.436659 3.459015 1.109144 2.891495 4.991961 11 12 13 14 15 11 H 0.000000 12 H 2.486304 0.000000 13 H 4.965255 2.836286 0.000000 14 H 5.896204 5.338356 4.109153 0.000000 15 S 5.992730 4.476185 2.429171 2.430109 0.000000 16 O 6.884266 5.297790 3.395739 3.396575 1.445194 17 O 6.770081 5.207152 2.712484 2.712671 1.447261 18 H 4.986248 2.901693 1.750505 4.393233 2.426990 19 H 5.903852 5.321166 4.406329 1.749480 2.431754 16 17 18 19 16 O 0.000000 17 O 2.491050 0.000000 18 H 2.703541 3.440338 0.000000 19 H 2.702823 3.439434 3.965737 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698406 0.709119 -0.023812 2 6 0 0.698868 -0.710477 -0.021767 3 6 0 1.904020 -1.408928 -0.005357 4 6 0 3.112386 -0.696941 0.013194 5 6 0 3.111589 0.698615 0.015653 6 6 0 1.902403 1.409238 -0.003240 7 6 0 -0.648264 1.347624 -0.055762 8 6 0 -0.646795 -1.350673 -0.033350 9 1 0 1.910434 -2.497323 -0.006620 10 1 0 4.055906 -1.241423 0.026542 11 1 0 4.054442 1.244111 0.032272 12 1 0 1.907485 2.497557 -0.001791 13 1 0 -0.785040 2.066437 0.778572 14 1 0 -0.776108 -2.042436 0.825760 15 16 0 -1.807948 0.001234 0.010806 16 8 0 -2.601262 -0.014227 -1.197084 17 8 0 -2.482878 0.014037 1.290990 18 1 0 -0.776369 1.967421 -0.969108 19 1 0 -0.786133 -1.998038 -0.923127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5269709 0.6758771 0.6000555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9445319882 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000537 0.000200 0.000062 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101576279562 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260990 -0.000220616 -0.000213098 2 6 -0.000184304 -0.000003856 -0.000097637 3 6 -0.000048939 0.000140252 0.000033627 4 6 0.000097190 -0.000095914 -0.000007862 5 6 -0.000103307 -0.000082601 0.000035368 6 6 0.000099605 0.000159918 -0.000044173 7 6 -0.000776274 0.000205235 -0.000572094 8 6 -0.000597836 -0.000620213 0.001190851 9 1 0.000001442 -0.000012758 0.000046866 10 1 -0.000030817 0.000005803 -0.000004235 11 1 0.000023297 0.000008157 -0.000010498 12 1 -0.000034503 -0.000014569 -0.000024983 13 1 0.000307864 0.000119207 0.000071013 14 1 -0.000214722 -0.000017967 -0.000227264 15 16 0.001636260 0.001091847 0.001501251 16 8 -0.000387915 -0.000607971 -0.000917901 17 8 0.000071653 0.000164934 -0.000943399 18 1 0.000010740 -0.000165634 0.000389237 19 1 -0.000130424 -0.000053257 -0.000205071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636260 RMS 0.000464596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212352 RMS 0.000212703 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -3.15D-05 DEPred=-2.32D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 4.1709D+00 1.1855D-01 Trust test= 1.36D+00 RLast= 3.95D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00962 0.01486 0.01780 0.02075 0.02096 Eigenvalues --- 0.02126 0.02165 0.02187 0.02230 0.02344 Eigenvalues --- 0.03171 0.05033 0.06692 0.07610 0.08078 Eigenvalues --- 0.08339 0.09195 0.09555 0.10988 0.12969 Eigenvalues --- 0.15189 0.15999 0.16001 0.16007 0.16216 Eigenvalues --- 0.19128 0.22001 0.22628 0.23938 0.24622 Eigenvalues --- 0.25499 0.33637 0.33656 0.33770 0.33805 Eigenvalues --- 0.34144 0.34924 0.35411 0.36732 0.37049 Eigenvalues --- 0.38028 0.38458 0.41953 0.43084 0.46251 Eigenvalues --- 0.47676 0.51106 0.64425 0.88652 1.06483 Eigenvalues --- 2.06715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-8.39403854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54519 -0.51972 -0.02548 Iteration 1 RMS(Cart)= 0.00358465 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68265 -0.00018 -0.00048 -0.00022 -0.00071 2.68194 R2 2.63222 0.00006 0.00073 0.00004 0.00077 2.63299 R3 2.81704 -0.00007 -0.00045 0.00006 -0.00039 2.81665 R4 2.63242 0.00004 0.00080 -0.00008 0.00072 2.63314 R5 2.81613 0.00003 0.00018 0.00008 0.00026 2.81639 R6 2.65062 -0.00010 -0.00083 -0.00017 -0.00101 2.64961 R7 2.05681 0.00000 0.00007 -0.00001 0.00006 2.05687 R8 2.63722 0.00001 0.00086 -0.00010 0.00076 2.63799 R9 2.05873 -0.00001 0.00013 -0.00006 0.00007 2.05880 R10 2.65066 -0.00011 -0.00084 -0.00017 -0.00100 2.64965 R11 2.05868 0.00000 0.00014 -0.00003 0.00011 2.05880 R12 2.05665 0.00003 0.00013 0.00011 0.00023 2.05688 R13 2.09710 -0.00014 0.00134 -0.00057 0.00077 2.09787 R14 3.36035 0.00030 0.00119 0.00076 0.00195 3.36230 R15 2.09986 -0.00028 -0.00163 -0.00053 -0.00216 2.09770 R16 2.09864 -0.00031 -0.00047 -0.00068 -0.00115 2.09749 R17 3.36874 -0.00121 -0.00158 -0.00135 -0.00293 3.36581 R18 2.09598 0.00011 0.00027 0.00050 0.00077 2.09674 R19 2.73102 0.00111 0.00018 0.00090 0.00108 2.73210 R20 2.73493 -0.00093 0.00038 -0.00084 -0.00046 2.73447 A1 2.09708 -0.00001 -0.00018 -0.00018 -0.00036 2.09673 A2 2.01379 -0.00002 -0.00022 0.00020 -0.00002 2.01377 A3 2.17230 0.00003 0.00039 -0.00001 0.00038 2.17268 A4 2.09635 0.00001 0.00015 0.00008 0.00023 2.09658 A5 2.01450 -0.00002 0.00018 -0.00015 0.00002 2.01453 A6 2.17233 0.00001 -0.00031 0.00007 -0.00024 2.17208 A7 2.08398 0.00001 -0.00011 0.00005 -0.00006 2.08392 A8 2.10188 -0.00002 -0.00066 -0.00004 -0.00070 2.10119 A9 2.09732 0.00001 0.00077 -0.00001 0.00076 2.09808 A10 2.10265 -0.00001 0.00002 -0.00004 -0.00002 2.10263 A11 2.08584 0.00003 0.00085 0.00009 0.00094 2.08679 A12 2.09469 -0.00003 -0.00087 -0.00005 -0.00092 2.09377 A13 2.10260 -0.00001 0.00007 -0.00005 0.00002 2.10262 A14 2.09469 -0.00002 -0.00085 -0.00003 -0.00088 2.09381 A15 2.08589 0.00003 0.00078 0.00008 0.00086 2.08675 A16 2.08369 0.00001 0.00005 0.00015 0.00020 2.08389 A17 2.10213 -0.00002 -0.00075 -0.00007 -0.00082 2.10131 A18 2.09737 0.00001 0.00070 -0.00007 0.00063 2.09799 A19 1.95268 -0.00002 -0.00197 0.00005 -0.00193 1.95074 A20 1.83800 -0.00024 -0.00004 -0.00033 -0.00038 1.83762 A21 1.93978 0.00025 0.00371 0.00052 0.00422 1.94400 A22 1.96266 0.00008 -0.00185 0.00001 -0.00184 1.96082 A23 1.81571 -0.00001 -0.00096 0.00072 -0.00023 1.81547 A24 1.95833 -0.00005 0.00122 -0.00096 0.00024 1.95857 A25 1.94628 0.00012 0.00075 0.00078 0.00152 1.94781 A26 1.83609 0.00011 0.00020 0.00032 0.00052 1.83660 A27 1.95025 -0.00016 -0.00168 -0.00104 -0.00272 1.94752 A28 1.95776 -0.00006 0.00077 0.00063 0.00140 1.95916 A29 1.81563 0.00009 0.00083 0.00090 0.00173 1.81736 A30 1.96132 -0.00011 -0.00089 -0.00162 -0.00252 1.95880 A31 1.71983 0.00018 -0.00020 0.00016 -0.00004 1.71979 A32 1.91219 -0.00034 -0.00085 -0.00282 -0.00367 1.90852 A33 1.90768 0.00013 -0.00027 0.00218 0.00190 1.90958 A34 1.90576 0.00027 -0.00222 0.00240 0.00018 1.90594 A35 1.90962 -0.00019 0.00237 -0.00115 0.00123 1.91085 A36 2.07534 -0.00001 0.00096 -0.00063 0.00033 2.07568 D1 -0.00513 -0.00001 -0.00087 0.00195 0.00108 -0.00406 D2 3.13297 0.00001 0.00226 0.00146 0.00372 3.13669 D3 3.13133 0.00005 -0.00103 0.00335 0.00231 3.13365 D4 -0.01375 0.00007 0.00210 0.00286 0.00496 -0.00880 D5 0.00310 0.00002 0.00031 -0.00088 -0.00057 0.00254 D6 -3.13848 0.00001 0.00110 -0.00106 0.00004 -3.13844 D7 -3.13287 -0.00005 0.00050 -0.00242 -0.00192 -3.13479 D8 0.00873 -0.00006 0.00128 -0.00260 -0.00131 0.00741 D9 2.19052 -0.00020 -0.00407 -0.00371 -0.00778 2.18274 D10 0.05328 -0.00013 -0.00063 -0.00354 -0.00417 0.04911 D11 -2.07134 -0.00007 -0.00414 -0.00246 -0.00661 -2.07794 D12 -0.95644 -0.00014 -0.00424 -0.00224 -0.00648 -0.96293 D13 -3.09368 -0.00007 -0.00081 -0.00207 -0.00287 -3.09656 D14 1.06488 0.00000 -0.00431 -0.00099 -0.00531 1.05957 D15 0.00338 -0.00001 0.00068 -0.00166 -0.00098 0.00240 D16 -3.13849 -0.00002 0.00109 -0.00191 -0.00082 -3.13931 D17 -3.13439 -0.00002 -0.00275 -0.00112 -0.00387 -3.13826 D18 0.00692 -0.00003 -0.00234 -0.00137 -0.00371 0.00322 D19 -2.15946 -0.00005 -0.00395 -0.00208 -0.00603 -2.16548 D20 -0.03307 0.00001 -0.00246 -0.00067 -0.00314 -0.03621 D21 2.09989 -0.00014 -0.00439 -0.00303 -0.00743 2.09247 D22 0.97847 -0.00004 -0.00066 -0.00259 -0.00326 0.97521 D23 3.10485 0.00002 0.00082 -0.00119 -0.00037 3.10449 D24 -1.04536 -0.00013 -0.00111 -0.00355 -0.00465 -1.05002 D25 0.00033 0.00001 0.00004 0.00034 0.00039 0.00072 D26 3.14107 0.00000 0.00068 0.00039 0.00107 -3.14105 D27 -3.14098 0.00002 -0.00037 0.00059 0.00023 -3.14076 D28 -0.00025 0.00001 0.00027 0.00064 0.00091 0.00066 D29 -0.00236 0.00000 -0.00060 0.00072 0.00012 -0.00224 D30 3.13930 0.00000 -0.00097 0.00057 -0.00040 3.13890 D31 3.14010 0.00001 -0.00124 0.00067 -0.00057 3.13953 D32 -0.00143 0.00000 -0.00161 0.00053 -0.00109 -0.00252 D33 0.00061 -0.00001 0.00041 -0.00044 -0.00003 0.00058 D34 -3.14099 0.00000 -0.00037 -0.00026 -0.00063 3.14156 D35 -3.14105 -0.00001 0.00078 -0.00029 0.00049 -3.14056 D36 0.00053 0.00000 0.00000 -0.00011 -0.00011 0.00042 D37 -0.06319 0.00011 -0.00076 0.00269 0.00194 -0.06126 D38 -2.05220 -0.00016 0.00207 0.00086 0.00293 -2.04927 D39 1.92865 0.00003 0.00169 0.00220 0.00389 1.93253 D40 -2.19399 0.00025 0.00278 0.00284 0.00562 -2.18837 D41 2.10018 -0.00002 0.00561 0.00102 0.00662 2.10680 D42 -0.20215 0.00016 0.00523 0.00235 0.00757 -0.19458 D43 2.04934 0.00024 0.00441 0.00257 0.00698 2.05633 D44 0.06033 -0.00003 0.00724 0.00074 0.00798 0.06831 D45 -2.24200 0.00015 0.00686 0.00207 0.00894 -2.23307 D46 0.05639 -0.00007 0.00178 -0.00127 0.00051 0.05690 D47 2.05045 -0.00028 0.00003 -0.00354 -0.00351 2.04694 D48 -1.93392 -0.00024 0.00141 -0.00338 -0.00197 -1.93590 D49 2.17530 0.00011 0.00326 0.00024 0.00350 2.17880 D50 -2.11382 -0.00010 0.00150 -0.00203 -0.00052 -2.11434 D51 0.18499 -0.00005 0.00289 -0.00187 0.00101 0.18600 D52 -2.06940 0.00011 0.00423 0.00073 0.00495 -2.06445 D53 -0.07534 -0.00010 0.00248 -0.00155 0.00093 -0.07441 D54 2.22347 -0.00005 0.00386 -0.00139 0.00246 2.22593 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.013548 0.001800 NO RMS Displacement 0.003585 0.001200 NO Predicted change in Energy=-1.242267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225896 -0.361514 0.088153 2 6 0 -2.808697 -0.418580 0.038327 3 6 0 -2.065523 0.753562 -0.085490 4 6 0 -2.730533 1.985857 -0.157139 5 6 0 -4.124359 2.042209 -0.104378 6 6 0 -4.879349 0.867084 0.018327 7 6 0 -4.914370 -1.677786 0.210840 8 6 0 -2.219815 -1.784741 0.127872 9 1 0 -0.978536 0.714621 -0.126250 10 1 0 -2.152119 2.903958 -0.254490 11 1 0 -4.632516 3.004403 -0.158227 12 1 0 -5.965938 0.916044 0.059097 13 1 0 -5.597304 -1.705262 1.085636 14 1 0 -1.494950 -1.863201 0.964764 15 16 0 -3.608870 -2.880409 0.333759 16 8 0 -3.677351 -3.779026 -0.796742 17 8 0 -3.591271 -3.436258 1.669644 18 1 0 -5.580484 -1.868516 -0.656416 19 1 0 -1.620899 -2.030926 -0.773123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419223 0.000000 3 C 2.437368 1.393397 0.000000 4 C 2.793999 2.413635 1.402114 0.000000 5 C 2.413558 2.794067 2.428945 1.395962 0.000000 6 C 1.393316 2.437403 2.818028 2.428960 1.402136 7 C 1.490509 2.459516 3.757019 4.280985 3.815998 8 C 2.459982 1.490368 2.551923 3.815688 4.280978 9 H 3.427738 2.158870 1.088448 2.164830 3.414553 10 H 3.883461 3.399425 2.158764 1.089472 2.157516 11 H 3.399330 3.883524 3.414825 2.157539 1.089468 12 H 2.158875 3.427801 3.906475 3.414543 2.164806 13 H 2.163652 3.244802 4.459914 4.836034 4.198719 14 H 3.237526 2.161283 2.876809 4.195304 4.827947 15 S 2.604971 2.605410 3.970320 4.969206 4.968890 16 O 3.572581 3.569945 4.862945 5.877027 5.879283 17 O 3.515383 3.518523 4.791972 5.785961 5.783160 18 H 2.158783 3.204339 4.422239 4.819511 4.209372 19 H 3.211657 2.160781 2.902396 4.212514 4.827521 6 7 8 9 10 6 C 0.000000 7 C 2.552381 0.000000 8 C 3.757299 2.697953 0.000000 9 H 3.906468 4.618228 2.802171 0.000000 10 H 3.414830 5.370190 4.704751 2.487356 0.000000 11 H 2.158756 4.705161 5.370184 4.312272 2.484295 12 H 1.088456 2.802993 4.618701 4.994908 4.312233 13 H 2.876034 1.110145 3.511561 5.353273 5.908481 14 H 4.450208 3.506453 1.109943 2.846430 4.964298 15 S 3.969549 1.779254 1.781110 4.478226 5.993919 16 O 4.867801 2.638305 2.637518 5.284509 6.876238 17 O 4.785891 2.640251 2.643003 5.223163 6.780250 18 H 2.903511 1.110053 3.451988 5.303923 5.889969 19 H 4.431969 3.455408 1.109549 2.892940 4.990416 11 12 13 14 15 11 H 0.000000 12 H 2.487266 0.000000 13 H 4.965778 2.839175 0.000000 14 H 5.899067 5.341738 4.107172 0.000000 15 S 5.993406 4.477082 2.429025 2.429308 0.000000 16 O 6.880041 5.292804 3.395595 3.396493 1.445765 17 O 6.775502 5.213007 2.713224 2.714024 1.447020 18 H 4.989206 2.900742 1.749765 4.395433 2.427269 19 H 5.899362 5.315692 4.401459 1.750498 2.428752 16 17 18 19 16 O 0.000000 17 O 2.491578 0.000000 18 H 2.700307 3.438799 0.000000 19 H 2.699150 3.438668 3.964632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698479 0.709460 -0.022291 2 6 0 0.698658 -0.709762 -0.020629 3 6 0 1.903842 -1.408923 -0.004537 4 6 0 3.112030 -0.697654 0.012873 5 6 0 3.111724 0.698306 0.014998 6 6 0 1.903242 1.409105 -0.002952 7 6 0 -0.647962 1.348131 -0.050802 8 6 0 -0.647204 -1.349780 -0.035792 9 1 0 1.909024 -2.497358 -0.005342 10 1 0 4.055911 -1.241613 0.024963 11 1 0 4.055304 1.242675 0.031119 12 1 0 1.908040 2.497548 -0.001185 13 1 0 -0.783550 2.060667 0.789633 14 1 0 -0.778041 -2.046401 0.818358 15 16 0 -1.807905 0.000377 0.011132 16 8 0 -2.596989 -0.008579 -1.200274 17 8 0 -2.487102 0.008764 1.288819 18 1 0 -0.779866 1.974101 -0.957986 19 1 0 -0.784461 -1.990439 -0.931234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270994 0.6758576 0.6000838 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9510238986 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001113 0.000210 0.000043 Ang= -0.13 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) = -0.101592982257 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169599 -0.000060481 -0.000331032 2 6 -0.000064025 0.000118615 -0.000168643 3 6 0.000018953 -0.000183156 0.000056643 4 6 -0.000108733 0.000124718 -0.000033408 5 6 0.000111144 0.000108265 0.000035202 6 6 -0.000073480 -0.000158688 0.000056564 7 6 -0.000423955 -0.000003554 0.000550292 8 6 -0.000349732 -0.000375445 0.000786268 9 1 -0.000007615 0.000029095 0.000026788 10 1 0.000019072 -0.000037835 0.000030273 11 1 -0.000019985 -0.000040652 -0.000032217 12 1 0.000013356 0.000017734 -0.000052228 13 1 0.000270839 0.000111704 -0.000072130 14 1 -0.000044732 0.000020555 -0.000073473 15 16 0.000633691 0.000754031 0.000639605 16 8 -0.000157749 -0.000514734 -0.000493082 17 8 0.000047803 0.000221238 -0.000804468 18 1 -0.000100432 -0.000085353 -0.000028968 19 1 0.000065982 -0.000046057 -0.000091985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804468 RMS 0.000278801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827086 RMS 0.000139979 Search for a local minimum. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -1.67D-05 DEPred=-1.24D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 4.1709D+00 9.1474D-02 Trust test= 1.34D+00 RLast= 3.05D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00878 0.01365 0.01779 0.01922 0.02086 Eigenvalues --- 0.02126 0.02142 0.02187 0.02224 0.02244 Eigenvalues --- 0.03202 0.05222 0.06668 0.07226 0.08086 Eigenvalues --- 0.08644 0.09232 0.09588 0.10546 0.13595 Eigenvalues --- 0.15723 0.15998 0.16001 0.16028 0.16530 Eigenvalues --- 0.17911 0.22001 0.22625 0.23966 0.24684 Eigenvalues --- 0.25649 0.33644 0.33657 0.33776 0.33808 Eigenvalues --- 0.34563 0.35163 0.35543 0.36746 0.37326 Eigenvalues --- 0.38322 0.38651 0.41953 0.43364 0.46198 Eigenvalues --- 0.47677 0.50547 0.63763 0.85786 1.05882 Eigenvalues --- 2.07010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-3.74177642D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96810 -1.31474 0.29307 0.05357 Iteration 1 RMS(Cart)= 0.00378114 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68194 -0.00006 -0.00038 0.00007 -0.00031 2.68164 R2 2.63299 -0.00006 0.00011 0.00023 0.00034 2.63333 R3 2.81665 -0.00003 -0.00009 0.00002 -0.00008 2.81658 R4 2.63314 -0.00008 0.00001 0.00027 0.00029 2.63342 R5 2.81639 0.00005 0.00010 0.00030 0.00041 2.81679 R6 2.64961 0.00010 -0.00038 0.00030 -0.00007 2.64954 R7 2.05687 -0.00001 0.00000 0.00007 0.00006 2.05693 R8 2.63799 -0.00005 0.00002 0.00038 0.00040 2.63839 R9 2.05880 -0.00002 -0.00004 0.00004 0.00000 2.05881 R10 2.64965 0.00008 -0.00037 0.00024 -0.00013 2.64952 R11 2.05880 -0.00002 0.00000 0.00002 0.00001 2.05881 R12 2.05688 -0.00001 0.00013 -0.00001 0.00012 2.05700 R13 2.09787 -0.00023 -0.00034 -0.00003 -0.00037 2.09750 R14 3.36230 0.00004 0.00102 -0.00026 0.00075 3.36305 R15 2.09770 0.00010 -0.00091 0.00027 -0.00063 2.09706 R16 2.09749 -0.00009 -0.00084 0.00003 -0.00082 2.09667 R17 3.36581 -0.00057 -0.00207 -0.00064 -0.00271 3.36310 R18 2.09674 0.00012 0.00060 0.00023 0.00082 2.09757 R19 2.73210 0.00071 0.00073 0.00064 0.00137 2.73347 R20 2.73447 -0.00083 -0.00072 -0.00081 -0.00153 2.73294 A1 2.09673 0.00003 -0.00024 0.00014 -0.00010 2.09663 A2 2.01377 0.00004 0.00018 0.00009 0.00026 2.01403 A3 2.17268 -0.00007 0.00006 -0.00023 -0.00016 2.17252 A4 2.09658 0.00001 0.00012 0.00003 0.00015 2.09673 A5 2.01453 -0.00001 -0.00010 -0.00005 -0.00015 2.01437 A6 2.17208 0.00000 -0.00003 0.00003 0.00000 2.17208 A7 2.08392 0.00000 0.00004 -0.00008 -0.00004 2.08388 A8 2.10119 0.00003 -0.00018 0.00005 -0.00012 2.10106 A9 2.09808 -0.00003 0.00014 0.00003 0.00017 2.09824 A10 2.10263 -0.00001 -0.00005 0.00000 -0.00005 2.10258 A11 2.08679 -0.00003 0.00028 -0.00008 0.00020 2.08698 A12 2.09377 0.00004 -0.00022 0.00008 -0.00015 2.09362 A13 2.10262 -0.00002 -0.00004 0.00002 -0.00003 2.10260 A14 2.09381 0.00004 -0.00020 0.00006 -0.00014 2.09367 A15 2.08675 -0.00003 0.00024 -0.00007 0.00017 2.08692 A16 2.08389 -0.00001 0.00018 -0.00011 0.00007 2.08396 A17 2.10131 0.00003 -0.00025 0.00004 -0.00021 2.10109 A18 2.09799 -0.00002 0.00007 0.00007 0.00014 2.09813 A19 1.95074 0.00001 -0.00041 -0.00020 -0.00061 1.95013 A20 1.83762 -0.00018 -0.00048 -0.00017 -0.00065 1.83697 A21 1.94400 0.00009 0.00141 -0.00007 0.00135 1.94535 A22 1.96082 0.00012 -0.00033 0.00000 -0.00034 1.96048 A23 1.81547 0.00001 0.00057 0.00013 0.00069 1.81617 A24 1.95857 -0.00005 -0.00075 0.00031 -0.00042 1.95815 A25 1.94781 0.00008 0.00099 0.00012 0.00111 1.94891 A26 1.83660 -0.00003 0.00030 -0.00012 0.00017 1.83678 A27 1.94752 -0.00006 -0.00150 -0.00047 -0.00197 1.94555 A28 1.95916 0.00004 0.00089 0.00027 0.00116 1.96032 A29 1.81736 -0.00001 0.00114 -0.00029 0.00085 1.81822 A30 1.95880 -0.00003 -0.00187 0.00050 -0.00137 1.95743 A31 1.71979 0.00019 0.00027 0.00045 0.00071 1.72050 A32 1.90852 -0.00006 -0.00312 0.00084 -0.00228 1.90625 A33 1.90958 -0.00003 0.00155 -0.00054 0.00101 1.91059 A34 1.90594 0.00018 0.00141 -0.00062 0.00079 1.90673 A35 1.91085 -0.00019 -0.00022 0.00038 0.00015 1.91100 A36 2.07568 -0.00005 0.00014 -0.00035 -0.00022 2.07546 D1 -0.00406 0.00002 0.00192 0.00014 0.00206 -0.00200 D2 3.13669 -0.00001 0.00225 0.00054 0.00280 3.13948 D3 3.13365 0.00010 0.00367 0.00057 0.00424 3.13789 D4 -0.00880 0.00006 0.00401 0.00097 0.00498 -0.00382 D5 0.00254 0.00000 -0.00085 -0.00018 -0.00103 0.00151 D6 -3.13844 -0.00001 -0.00082 -0.00032 -0.00114 -3.13958 D7 -3.13479 -0.00008 -0.00277 -0.00065 -0.00342 -3.13822 D8 0.00741 -0.00009 -0.00274 -0.00079 -0.00353 0.00388 D9 2.18274 -0.00014 -0.00507 -0.00265 -0.00772 2.17502 D10 0.04911 -0.00018 -0.00413 -0.00242 -0.00655 0.04257 D11 -2.07794 -0.00007 -0.00374 -0.00266 -0.00639 -2.08433 D12 -0.96293 -0.00006 -0.00323 -0.00220 -0.00543 -0.96836 D13 -3.09656 -0.00010 -0.00229 -0.00197 -0.00426 -3.10081 D14 1.05957 0.00001 -0.00190 -0.00220 -0.00410 1.05547 D15 0.00240 -0.00003 -0.00167 0.00008 -0.00159 0.00080 D16 -3.13931 -0.00003 -0.00175 0.00016 -0.00158 -3.14089 D17 -3.13826 0.00001 -0.00204 -0.00036 -0.00241 -3.14067 D18 0.00322 0.00000 -0.00212 -0.00028 -0.00240 0.00082 D19 -2.16548 0.00000 -0.00362 0.00068 -0.00294 -2.16842 D20 -0.03621 0.00008 -0.00178 0.00099 -0.00078 -0.03699 D21 2.09247 0.00000 -0.00472 0.00126 -0.00346 2.08901 D22 0.97521 -0.00003 -0.00326 0.00110 -0.00216 0.97305 D23 3.10449 0.00005 -0.00142 0.00142 0.00000 3.10448 D24 -1.05002 -0.00003 -0.00436 0.00168 -0.00268 -1.05270 D25 0.00072 0.00001 0.00040 -0.00026 0.00014 0.00086 D26 -3.14105 0.00000 0.00060 -0.00027 0.00033 -3.14072 D27 -3.14076 0.00002 0.00048 -0.00034 0.00013 -3.14063 D28 0.00066 0.00000 0.00067 -0.00035 0.00032 0.00098 D29 -0.00224 0.00001 0.00066 0.00022 0.00088 -0.00136 D30 3.13890 0.00001 0.00040 0.00046 0.00086 3.13976 D31 3.13953 0.00003 0.00046 0.00023 0.00069 3.14022 D32 -0.00252 0.00003 0.00020 0.00047 0.00067 -0.00184 D33 0.00058 -0.00002 -0.00042 0.00000 -0.00042 0.00016 D34 3.14156 -0.00001 -0.00046 0.00014 -0.00032 3.14124 D35 -3.14056 -0.00002 -0.00017 -0.00024 -0.00040 -3.14096 D36 0.00042 -0.00001 -0.00020 -0.00009 -0.00029 0.00013 D37 -0.06126 0.00019 0.00261 0.00259 0.00521 -0.05605 D38 -2.04927 -0.00007 0.00193 0.00281 0.00475 -2.04452 D39 1.93253 0.00006 0.00299 0.00304 0.00603 1.93856 D40 -2.18837 0.00023 0.00362 0.00295 0.00657 -2.18180 D41 2.10680 -0.00004 0.00294 0.00317 0.00611 2.11291 D42 -0.19458 0.00009 0.00399 0.00340 0.00739 -0.18719 D43 2.05633 0.00016 0.00362 0.00258 0.00620 2.06252 D44 0.06831 -0.00010 0.00294 0.00280 0.00573 0.07405 D45 -2.23307 0.00003 0.00399 0.00303 0.00702 -2.22605 D46 0.05690 -0.00016 -0.00063 -0.00211 -0.00274 0.05416 D47 2.04694 -0.00008 -0.00351 -0.00118 -0.00469 2.04226 D48 -1.93590 -0.00015 -0.00240 -0.00184 -0.00423 -1.94013 D49 2.17880 -0.00006 0.00129 -0.00190 -0.00061 2.17819 D50 -2.11434 0.00002 -0.00159 -0.00096 -0.00255 -2.11689 D51 0.18600 -0.00005 -0.00048 -0.00162 -0.00210 0.18390 D52 -2.06445 -0.00006 0.00209 -0.00175 0.00034 -2.06412 D53 -0.07441 0.00002 -0.00079 -0.00082 -0.00161 -0.07602 D54 2.22593 -0.00005 0.00032 -0.00148 -0.00116 2.22478 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.013984 0.001800 NO RMS Displacement 0.003782 0.001200 NO Predicted change in Energy=-5.657316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225912 -0.361637 0.087564 2 6 0 -2.808792 -0.418472 0.039867 3 6 0 -2.065340 0.753841 -0.082361 4 6 0 -2.730341 1.985951 -0.156469 5 6 0 -4.124529 2.042034 -0.107543 6 6 0 -4.879488 0.866928 0.014757 7 6 0 -4.914501 -1.677413 0.214360 8 6 0 -2.220010 -1.784951 0.128786 9 1 0 -0.978207 0.714892 -0.119987 10 1 0 -2.152004 2.904200 -0.252889 11 1 0 -4.632644 3.004104 -0.164098 12 1 0 -5.966253 0.915518 0.052836 13 1 0 -5.592377 -1.703590 1.092873 14 1 0 -1.494291 -1.864692 0.964242 15 16 0 -3.608015 -2.880038 0.332440 16 8 0 -3.680182 -3.774475 -0.802069 17 8 0 -3.588458 -3.441226 1.665186 18 1 0 -5.584598 -1.869834 -0.649016 19 1 0 -1.622836 -2.029617 -0.774312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419062 0.000000 3 C 2.437465 1.393548 0.000000 4 C 2.794183 2.413701 1.402075 0.000000 5 C 2.413707 2.794098 2.429061 1.396174 0.000000 6 C 1.393498 2.437349 2.818093 2.429067 1.402068 7 C 1.490469 2.459551 3.757228 4.281157 3.816014 8 C 2.459911 1.490582 2.552248 3.815955 4.281222 9 H 3.427766 2.158960 1.088481 2.164924 3.414792 10 H 3.883645 3.399592 2.158850 1.089473 2.157617 11 H 3.399555 3.883563 3.414881 2.157650 1.089476 12 H 2.158962 3.427719 3.906602 3.414786 2.164880 13 H 2.163033 3.241713 4.456471 4.833717 4.198247 14 H 3.238749 2.161929 2.877185 4.196578 4.830051 15 S 2.604632 2.604548 3.969507 4.968622 4.968619 16 O 3.568856 3.568044 4.861208 5.873799 5.874657 17 O 3.518396 3.519459 4.792954 5.788700 5.787581 18 H 2.159453 3.207198 4.426054 4.822497 4.210429 19 H 3.209516 2.159900 2.902110 4.211067 4.825079 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.757431 2.697993 0.000000 9 H 3.906567 4.618368 2.802352 0.000000 10 H 3.414862 5.370372 4.705150 2.487676 0.000000 11 H 2.158805 4.705239 5.370441 4.312465 2.484239 12 H 1.088517 2.802778 4.618726 4.995070 4.312404 13 H 2.877170 1.109949 3.508410 5.348893 5.905842 14 H 4.452284 3.506456 1.109511 2.845373 4.965514 15 S 3.969550 1.779650 1.779677 4.477064 5.993329 16 O 4.862938 2.637109 2.637574 5.283968 6.873255 17 O 4.790707 2.640895 2.641292 5.222411 6.782835 18 H 2.903041 1.109718 3.454365 5.308439 5.893304 19 H 4.429265 3.454935 1.109984 2.894134 4.989434 11 12 13 14 15 11 H 0.000000 12 H 2.487522 0.000000 13 H 4.966230 2.842742 0.000000 14 H 5.901491 5.344032 4.103269 0.000000 15 S 5.993292 4.477244 2.428988 2.428566 0.000000 16 O 6.874833 5.287062 3.396449 3.397829 1.446491 17 O 6.780774 5.218697 2.713414 2.713360 1.446212 18 H 4.989653 2.897662 1.749822 4.396959 2.427066 19 H 5.896580 5.312557 4.398856 1.751083 2.426737 16 17 18 19 16 O 0.000000 17 O 2.491348 0.000000 18 H 2.697756 3.436478 0.000000 19 H 2.697772 3.436199 3.966963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698354 0.709579 -0.020544 2 6 0 0.698413 -0.709482 -0.019942 3 6 0 1.903559 -1.409015 -0.003997 4 6 0 3.111871 -0.698010 0.012372 5 6 0 3.111789 0.698163 0.013785 6 6 0 1.903435 1.409078 -0.002783 7 6 0 -0.647928 1.348724 -0.043286 8 6 0 -0.647776 -1.349262 -0.037002 9 1 0 1.908330 -2.497486 -0.004130 10 1 0 4.055755 -1.241976 0.024033 11 1 0 4.055561 1.242260 0.028289 12 1 0 1.908225 2.497583 -0.001284 13 1 0 -0.782192 2.054506 0.802782 14 1 0 -0.779664 -2.048746 0.814081 15 16 0 -1.807505 -0.000198 0.011007 16 8 0 -2.592367 -0.002635 -1.204032 17 8 0 -2.491453 0.003103 1.285265 18 1 0 -0.782100 1.980790 -0.945486 19 1 0 -0.783585 -1.986161 -0.935879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272875 0.6759510 0.6001501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9627319442 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001135 0.000222 0.000028 Ang= -0.13 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) = -0.101603531577 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035521 0.000111969 -0.000220555 2 6 0.000045230 0.000172280 -0.000122720 3 6 -0.000037729 -0.000228359 0.000030937 4 6 -0.000217805 0.000079933 -0.000021637 5 6 0.000227787 0.000067957 0.000011299 6 6 -0.000042991 -0.000206547 0.000047474 7 6 -0.000087496 -0.000005717 0.000665995 8 6 -0.000108338 -0.000023869 0.000286734 9 1 -0.000031446 0.000036267 0.000005046 10 1 0.000021246 -0.000051303 0.000035297 11 1 -0.000019323 -0.000051525 -0.000021297 12 1 0.000046208 0.000023642 -0.000036419 13 1 0.000157046 0.000102309 -0.000037300 14 1 0.000065774 0.000043277 0.000051728 15 16 -0.000104195 0.000241096 -0.000403129 16 8 0.000031073 -0.000211493 -0.000066846 17 8 0.000032773 -0.000004531 -0.000111405 18 1 -0.000170819 -0.000065151 -0.000127547 19 1 0.000157484 -0.000030234 0.000034345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665995 RMS 0.000150934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213678 RMS 0.000070919 Search for a local minimum. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -1.05D-05 DEPred=-5.66D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 4.1709D+00 8.3854D-02 Trust test= 1.86D+00 RLast= 2.80D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00680 0.01196 0.01674 0.01780 0.02085 Eigenvalues --- 0.02127 0.02132 0.02187 0.02195 0.02233 Eigenvalues --- 0.03070 0.05321 0.06369 0.07401 0.08118 Eigenvalues --- 0.08831 0.09178 0.09605 0.10313 0.13610 Eigenvalues --- 0.15220 0.15992 0.16000 0.16020 0.16225 Eigenvalues --- 0.18491 0.22001 0.22623 0.24083 0.24595 Eigenvalues --- 0.26005 0.33648 0.33659 0.33775 0.33812 Eigenvalues --- 0.34570 0.34997 0.35428 0.36456 0.37094 Eigenvalues --- 0.38231 0.39037 0.41957 0.43143 0.46490 Eigenvalues --- 0.47676 0.54508 0.62939 0.87156 1.02377 Eigenvalues --- 2.06671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.64367644D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12907 -1.53211 0.42509 -0.00456 -0.01749 Iteration 1 RMS(Cart)= 0.00428990 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68164 -0.00001 -0.00008 -0.00018 -0.00026 2.68138 R2 2.63333 -0.00016 0.00018 -0.00017 0.00001 2.63334 R3 2.81658 0.00001 0.00005 0.00007 0.00012 2.81670 R4 2.63342 -0.00019 0.00014 -0.00030 -0.00015 2.63327 R5 2.81679 0.00001 0.00038 -0.00008 0.00029 2.81709 R6 2.64954 0.00003 0.00026 -0.00030 -0.00004 2.64950 R7 2.05693 -0.00003 0.00006 -0.00012 -0.00007 2.05687 R8 2.63839 -0.00018 0.00026 -0.00043 -0.00017 2.63822 R9 2.05881 -0.00004 -0.00001 -0.00010 -0.00011 2.05870 R10 2.64952 0.00003 0.00019 -0.00022 -0.00002 2.64950 R11 2.05881 -0.00004 -0.00001 -0.00008 -0.00009 2.05872 R12 2.05700 -0.00005 0.00005 -0.00011 -0.00006 2.05693 R13 2.09750 -0.00013 -0.00057 0.00004 -0.00053 2.09697 R14 3.36305 0.00001 0.00016 0.00032 0.00048 3.36353 R15 2.09706 0.00021 0.00003 0.00009 0.00011 2.09717 R16 2.09667 0.00008 -0.00047 0.00008 -0.00039 2.09628 R17 3.36310 0.00002 -0.00184 0.00015 -0.00169 3.36141 R18 2.09757 0.00006 0.00062 0.00007 0.00069 2.09826 R19 2.73347 0.00018 0.00121 0.00023 0.00144 2.73491 R20 2.73294 -0.00010 -0.00151 0.00014 -0.00136 2.73158 A1 2.09663 0.00001 0.00003 -0.00003 -0.00001 2.09662 A2 2.01403 0.00005 0.00027 0.00006 0.00032 2.01435 A3 2.17252 -0.00006 -0.00029 -0.00003 -0.00031 2.17221 A4 2.09673 0.00000 0.00009 0.00001 0.00010 2.09683 A5 2.01437 0.00002 -0.00017 0.00006 -0.00011 2.01426 A6 2.17208 -0.00002 0.00008 -0.00007 0.00002 2.17210 A7 2.08388 0.00000 -0.00004 -0.00002 -0.00006 2.08382 A8 2.10106 0.00003 0.00008 0.00009 0.00017 2.10123 A9 2.09824 -0.00004 -0.00004 -0.00007 -0.00011 2.09813 A10 2.10258 0.00000 -0.00004 0.00006 0.00002 2.10260 A11 2.08698 -0.00005 -0.00008 -0.00008 -0.00017 2.08682 A12 2.09362 0.00005 0.00012 0.00003 0.00015 2.09377 A13 2.10260 0.00000 -0.00003 0.00004 0.00001 2.10261 A14 2.09367 0.00004 0.00011 0.00000 0.00011 2.09378 A15 2.08692 -0.00004 -0.00008 -0.00004 -0.00012 2.08679 A16 2.08396 -0.00001 -0.00001 -0.00005 -0.00006 2.08390 A17 2.10109 0.00004 0.00003 0.00009 0.00012 2.10122 A18 2.09813 -0.00002 -0.00003 -0.00003 -0.00006 2.09807 A19 1.95013 -0.00001 -0.00008 -0.00025 -0.00032 1.94981 A20 1.83697 -0.00007 -0.00052 0.00004 -0.00049 1.83648 A21 1.94535 0.00002 0.00011 0.00029 0.00040 1.94575 A22 1.96048 0.00010 0.00017 -0.00019 -0.00002 1.96046 A23 1.81617 0.00001 0.00076 -0.00002 0.00074 1.81691 A24 1.95815 -0.00004 -0.00043 0.00013 -0.00030 1.95786 A25 1.94891 0.00001 0.00067 0.00017 0.00084 1.94976 A26 1.83678 -0.00006 0.00003 0.00012 0.00015 1.83692 A27 1.94555 0.00001 -0.00122 -0.00029 -0.00151 1.94404 A28 1.96032 0.00008 0.00077 0.00014 0.00091 1.96123 A29 1.81822 -0.00006 0.00030 -0.00043 -0.00013 1.81809 A30 1.95743 0.00002 -0.00057 0.00029 -0.00028 1.95715 A31 1.72050 0.00007 0.00073 -0.00011 0.00062 1.72112 A32 1.90625 0.00012 -0.00107 0.00061 -0.00046 1.90578 A33 1.91059 -0.00007 0.00057 -0.00011 0.00046 1.91106 A34 1.90673 0.00009 0.00080 -0.00021 0.00060 1.90733 A35 1.91100 -0.00013 -0.00027 -0.00026 -0.00052 1.91048 A36 2.07546 -0.00005 -0.00053 0.00004 -0.00049 2.07497 D1 -0.00200 0.00002 0.00171 0.00043 0.00215 0.00015 D2 3.13948 -0.00002 0.00171 0.00062 0.00233 -3.14137 D3 3.13789 0.00007 0.00347 0.00052 0.00399 -3.14131 D4 -0.00382 0.00003 0.00347 0.00070 0.00418 0.00036 D5 0.00151 0.00000 -0.00088 -0.00031 -0.00119 0.00032 D6 -3.13958 -0.00001 -0.00119 -0.00027 -0.00146 -3.14104 D7 -3.13822 -0.00006 -0.00281 -0.00040 -0.00321 -3.14143 D8 0.00388 -0.00007 -0.00312 -0.00036 -0.00348 0.00040 D9 2.17502 -0.00008 -0.00570 -0.00259 -0.00828 2.16674 D10 0.04257 -0.00014 -0.00552 -0.00224 -0.00776 0.03481 D11 -2.08433 -0.00007 -0.00473 -0.00259 -0.00731 -2.09164 D12 -0.96836 -0.00002 -0.00385 -0.00250 -0.00635 -0.97471 D13 -3.10081 -0.00009 -0.00367 -0.00215 -0.00582 -3.10663 D14 1.05547 -0.00001 -0.00288 -0.00250 -0.00538 1.05010 D15 0.00080 -0.00002 -0.00125 -0.00017 -0.00142 -0.00062 D16 -3.14089 -0.00002 -0.00130 -0.00017 -0.00147 3.14082 D17 -3.14067 0.00002 -0.00125 -0.00038 -0.00163 3.14089 D18 0.00082 0.00002 -0.00130 -0.00038 -0.00168 -0.00085 D19 -2.16842 0.00003 -0.00092 0.00086 -0.00006 -2.16848 D20 -0.03699 0.00009 0.00042 0.00121 0.00163 -0.03537 D21 2.08901 0.00009 -0.00094 0.00147 0.00053 2.08954 D22 0.97305 -0.00002 -0.00092 0.00105 0.00014 0.97319 D23 3.10448 0.00005 0.00042 0.00140 0.00182 3.10631 D24 -1.05270 0.00004 -0.00095 0.00167 0.00072 -1.05197 D25 0.00086 0.00001 -0.00002 -0.00020 -0.00022 0.00064 D26 -3.14072 -0.00001 -0.00003 -0.00032 -0.00036 -3.14107 D27 -3.14063 0.00001 0.00003 -0.00021 -0.00018 -3.14080 D28 0.00098 0.00000 0.00002 -0.00033 -0.00031 0.00067 D29 -0.00136 0.00001 0.00085 0.00033 0.00118 -0.00018 D30 3.13976 0.00001 0.00102 0.00014 0.00116 3.14092 D31 3.14022 0.00003 0.00086 0.00045 0.00131 3.14154 D32 -0.00184 0.00002 0.00103 0.00026 0.00129 -0.00055 D33 0.00016 -0.00002 -0.00039 -0.00006 -0.00046 -0.00030 D34 3.14124 -0.00001 -0.00008 -0.00011 -0.00019 3.14106 D35 -3.14096 -0.00001 -0.00056 0.00012 -0.00044 -3.14140 D36 0.00013 0.00000 -0.00025 0.00008 -0.00017 -0.00005 D37 -0.05605 0.00017 0.00495 0.00257 0.00752 -0.04853 D38 -2.04452 0.00001 0.00408 0.00265 0.00673 -2.03780 D39 1.93856 0.00004 0.00518 0.00220 0.00737 1.94593 D40 -2.18180 0.00017 0.00529 0.00296 0.00825 -2.17355 D41 2.11291 0.00001 0.00442 0.00304 0.00746 2.12037 D42 -0.18719 0.00004 0.00551 0.00259 0.00810 -0.17908 D43 2.06252 0.00013 0.00451 0.00302 0.00753 2.07005 D44 0.07405 -0.00004 0.00363 0.00310 0.00673 0.08078 D45 -2.22605 -0.00001 0.00473 0.00265 0.00738 -2.21867 D46 0.05416 -0.00015 -0.00323 -0.00222 -0.00545 0.04871 D47 2.04226 0.00004 -0.00384 -0.00166 -0.00550 2.03676 D48 -1.94013 -0.00006 -0.00411 -0.00197 -0.00608 -1.94621 D49 2.17819 -0.00013 -0.00195 -0.00185 -0.00380 2.17439 D50 -2.11689 0.00007 -0.00255 -0.00129 -0.00384 -2.12074 D51 0.18390 -0.00004 -0.00283 -0.00160 -0.00443 0.17948 D52 -2.06412 -0.00014 -0.00144 -0.00211 -0.00354 -2.06766 D53 -0.07602 0.00006 -0.00204 -0.00155 -0.00359 -0.07961 D54 2.22478 -0.00005 -0.00231 -0.00186 -0.00417 2.22061 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.016574 0.001800 NO RMS Displacement 0.004290 0.001200 NO Predicted change in Energy=-4.194264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225919 -0.361620 0.087528 2 6 0 -2.808885 -0.418330 0.041246 3 6 0 -2.065338 0.753911 -0.080165 4 6 0 -2.730373 1.985837 -0.156602 5 6 0 -4.124594 2.041720 -0.111053 6 6 0 -4.879612 0.866698 0.011561 7 6 0 -4.914785 -1.676871 0.218919 8 6 0 -2.220182 -1.784995 0.130445 9 1 0 -0.978147 0.715244 -0.115338 10 1 0 -2.151844 2.903999 -0.252055 11 1 0 -4.632850 3.003486 -0.170482 12 1 0 -5.966429 0.915223 0.047171 13 1 0 -5.586740 -1.702050 1.101644 14 1 0 -1.495247 -1.865826 0.966204 15 16 0 -3.607767 -2.879998 0.329564 16 8 0 -3.682059 -3.769368 -0.809754 17 8 0 -3.586201 -3.448019 1.658597 18 1 0 -5.589990 -1.869683 -0.640457 19 1 0 -1.621816 -2.027833 -0.772808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418924 0.000000 3 C 2.437343 1.393467 0.000000 4 C 2.794067 2.413571 1.402054 0.000000 5 C 2.413658 2.793945 2.428980 1.396084 0.000000 6 C 1.393503 2.437230 2.818026 2.428987 1.402056 7 C 1.490531 2.459737 3.757326 4.281133 3.815914 8 C 2.459841 1.490738 2.552327 3.816001 4.281221 9 H 3.427654 2.158960 1.088446 2.164810 3.414628 10 H 3.883474 3.399352 2.158682 1.089416 2.157579 11 H 3.399427 3.883362 3.414801 2.157597 1.089426 12 H 2.159012 3.427606 3.906500 3.414644 2.164806 13 H 2.162641 3.238651 4.452942 4.831411 4.198133 14 H 3.239023 2.162506 2.878004 4.197801 4.831444 15 S 2.604404 2.604064 3.968911 4.968151 4.968356 16 O 3.565619 3.565962 4.858614 5.869812 5.869647 17 O 3.521840 3.521230 4.795053 5.792597 5.792992 18 H 2.159839 3.210248 4.429486 4.824579 4.210312 19 H 3.209018 2.159240 2.900787 4.209293 4.823181 6 7 8 9 10 6 C 0.000000 7 C 2.552250 0.000000 8 C 3.757416 2.698222 0.000000 9 H 3.906464 4.618556 2.802544 0.000000 10 H 3.414791 5.370291 4.705065 2.487349 0.000000 11 H 2.158678 4.704983 5.370388 4.312301 2.484339 12 H 1.088483 2.802571 4.618709 4.994933 4.312287 13 H 2.878677 1.109668 3.504828 5.344482 5.903109 14 H 4.453308 3.505335 1.109305 2.845883 4.966538 15 S 3.969439 1.779902 1.778784 4.476450 5.992713 16 O 4.858168 2.637484 2.637952 5.282527 6.869236 17 O 4.796084 2.640980 2.639489 5.223174 6.786465 18 H 2.901301 1.109777 3.457899 5.312880 5.895739 19 H 4.427954 3.456926 1.110351 2.893276 4.987492 11 12 13 14 15 11 H 0.000000 12 H 2.487297 0.000000 13 H 4.966918 2.847138 0.000000 14 H 5.903118 5.345121 4.097009 0.000000 15 S 5.993015 4.477358 2.428993 2.428291 0.000000 16 O 6.869077 5.281861 3.399273 3.399948 1.447254 17 O 6.786967 5.224946 2.713073 2.711979 1.445490 18 H 4.988464 2.893138 1.750151 4.398669 2.427114 19 H 5.894344 5.311271 4.397764 1.751122 2.425986 16 17 18 19 16 O 0.000000 17 O 2.491026 0.000000 18 H 2.697714 3.433943 0.000000 19 H 2.697945 3.433288 3.973529 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698425 0.709626 -0.018167 2 6 0 0.698322 -0.709297 -0.018520 3 6 0 1.903254 -1.409055 -0.003345 4 6 0 3.111682 -0.698254 0.011464 5 6 0 3.111868 0.697830 0.011832 6 6 0 1.903636 1.408971 -0.002819 7 6 0 -0.647719 1.349396 -0.034772 8 6 0 -0.648155 -1.348826 -0.035932 9 1 0 1.907961 -2.497491 -0.002830 10 1 0 4.055342 -1.242501 0.022857 11 1 0 4.055667 1.241838 0.024031 12 1 0 1.908709 2.497442 -0.001967 13 1 0 -0.780808 2.048041 0.817017 14 1 0 -0.780968 -2.048967 0.814197 15 16 0 -1.807196 -0.000285 0.010236 16 8 0 -2.587054 0.001561 -1.208928 17 8 0 -2.497084 -0.001440 1.280471 18 1 0 -0.783084 1.988198 -0.932109 19 1 0 -0.782460 -1.985329 -0.935768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275503 0.6760069 0.6001774 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9707829440 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000858 0.000275 0.000032 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101611422623 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145395 0.000130149 -0.000073281 2 6 0.000128338 0.000054089 -0.000028561 3 6 0.000002776 -0.000197395 -0.000001835 4 6 -0.000151853 0.000093455 -0.000010108 5 6 0.000154527 0.000074090 -0.000003403 6 6 -0.000031331 -0.000202344 0.000016979 7 6 0.000165199 -0.000036038 0.000409345 8 6 0.000088910 0.000249139 -0.000137073 9 1 -0.000010460 0.000021575 -0.000011118 10 1 0.000027749 -0.000013430 0.000014798 11 1 -0.000024643 -0.000016132 -0.000008413 12 1 0.000028826 0.000014772 -0.000008178 13 1 0.000054324 0.000090235 0.000029658 14 1 0.000081913 0.000054869 0.000133264 15 16 -0.000438578 -0.000197794 -0.001305287 16 8 0.000096361 0.000225862 0.000389727 17 8 -0.000021364 -0.000243237 0.000531728 18 1 -0.000161909 -0.000052132 -0.000074556 19 1 0.000156609 -0.000049732 0.000136312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305287 RMS 0.000233369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584153 RMS 0.000095473 Search for a local minimum. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -7.89D-06 DEPred=-4.19D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 4.1709D+00 9.8762D-02 Trust test= 1.88D+00 RLast= 3.29D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00399 0.01064 0.01636 0.01777 0.02084 Eigenvalues --- 0.02119 0.02128 0.02185 0.02189 0.02231 Eigenvalues --- 0.03019 0.04933 0.06457 0.07518 0.08140 Eigenvalues --- 0.08362 0.09027 0.09558 0.10434 0.12893 Eigenvalues --- 0.14347 0.15995 0.16000 0.16009 0.16326 Eigenvalues --- 0.18753 0.22001 0.22628 0.24101 0.24523 Eigenvalues --- 0.25767 0.33639 0.33654 0.33783 0.33807 Eigenvalues --- 0.33949 0.34785 0.35426 0.36546 0.37023 Eigenvalues --- 0.38185 0.38745 0.41960 0.43301 0.46408 Eigenvalues --- 0.47679 0.53200 0.65881 0.89694 1.27328 Eigenvalues --- 2.06925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.62526166D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.37421 -1.74324 0.10134 0.40916 -0.14147 Iteration 1 RMS(Cart)= 0.00561458 RMS(Int)= 0.00001581 Iteration 2 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68138 0.00010 -0.00018 0.00030 0.00011 2.68149 R2 2.63334 -0.00013 -0.00016 -0.00001 -0.00017 2.63317 R3 2.81670 0.00001 0.00018 -0.00005 0.00013 2.81682 R4 2.63327 -0.00011 -0.00033 0.00013 -0.00020 2.63307 R5 2.81709 -0.00003 0.00023 -0.00008 0.00015 2.81724 R6 2.64950 0.00008 0.00004 0.00036 0.00040 2.64990 R7 2.05687 -0.00001 -0.00011 0.00007 -0.00004 2.05682 R8 2.63822 -0.00008 -0.00039 0.00018 -0.00021 2.63801 R9 2.05870 0.00000 -0.00014 0.00013 -0.00001 2.05869 R10 2.64950 0.00008 0.00008 0.00028 0.00036 2.64986 R11 2.05872 0.00000 -0.00013 0.00011 -0.00002 2.05870 R12 2.05693 -0.00003 -0.00016 0.00006 -0.00011 2.05683 R13 2.09697 -0.00001 -0.00050 0.00009 -0.00040 2.09656 R14 3.36353 -0.00005 0.00014 0.00010 0.00024 3.36377 R15 2.09717 0.00017 0.00057 -0.00013 0.00044 2.09761 R16 2.09628 0.00015 -0.00005 0.00002 -0.00003 2.09625 R17 3.36141 0.00036 -0.00099 0.00017 -0.00082 3.36059 R18 2.09826 -0.00002 0.00052 -0.00004 0.00047 2.09873 R19 2.73491 -0.00045 0.00120 -0.00020 0.00100 2.73591 R20 2.73158 0.00058 -0.00110 0.00033 -0.00076 2.73082 A1 2.09662 0.00001 0.00008 -0.00001 0.00007 2.09669 A2 2.01435 0.00003 0.00030 -0.00002 0.00027 2.01462 A3 2.17221 -0.00003 -0.00038 0.00003 -0.00034 2.17187 A4 2.09683 0.00000 0.00005 -0.00002 0.00003 2.09686 A5 2.01426 0.00002 -0.00006 0.00001 -0.00006 2.01420 A6 2.17210 -0.00002 0.00001 0.00001 0.00003 2.17213 A7 2.08382 0.00000 -0.00007 0.00003 -0.00004 2.08378 A8 2.10123 0.00002 0.00031 -0.00001 0.00030 2.10154 A9 2.09813 -0.00002 -0.00023 -0.00003 -0.00026 2.09787 A10 2.10260 0.00000 0.00005 -0.00006 0.00000 2.10260 A11 2.08682 -0.00003 -0.00035 0.00002 -0.00033 2.08648 A12 2.09377 0.00003 0.00030 0.00004 0.00033 2.09410 A13 2.10261 0.00000 0.00003 -0.00003 0.00000 2.10261 A14 2.09378 0.00003 0.00024 0.00006 0.00030 2.09409 A15 2.08679 -0.00003 -0.00027 -0.00003 -0.00030 2.08649 A16 2.08390 0.00000 -0.00015 0.00009 -0.00006 2.08383 A17 2.10122 0.00002 0.00028 -0.00004 0.00024 2.10146 A18 2.09807 -0.00002 -0.00013 -0.00005 -0.00018 2.09789 A19 1.94981 -0.00004 -0.00018 -0.00036 -0.00053 1.94928 A20 1.83648 0.00003 -0.00037 0.00011 -0.00028 1.83619 A21 1.94575 -0.00001 -0.00017 0.00029 0.00012 1.94588 A22 1.96046 0.00005 0.00016 -0.00009 0.00007 1.96053 A23 1.81691 0.00000 0.00061 -0.00004 0.00057 1.81747 A24 1.95786 -0.00003 -0.00004 0.00008 0.00005 1.95791 A25 1.94976 -0.00003 0.00053 0.00008 0.00062 1.95038 A26 1.83692 -0.00006 0.00004 0.00008 0.00011 1.83703 A27 1.94404 0.00007 -0.00104 0.00026 -0.00078 1.94326 A28 1.96123 0.00007 0.00066 -0.00004 0.00062 1.96185 A29 1.81809 -0.00006 -0.00074 -0.00014 -0.00089 1.81720 A30 1.95715 0.00002 0.00056 -0.00024 0.00033 1.95748 A31 1.72112 -0.00001 0.00057 0.00000 0.00055 1.72167 A32 1.90578 0.00015 0.00094 0.00015 0.00110 1.90688 A33 1.91106 -0.00010 -0.00040 0.00000 -0.00039 1.91067 A34 1.90733 0.00003 -0.00012 0.00020 0.00008 1.90741 A35 1.91048 -0.00004 -0.00047 -0.00035 -0.00081 1.90966 A36 2.07497 -0.00003 -0.00035 0.00000 -0.00036 2.07462 D1 0.00015 0.00001 0.00173 0.00007 0.00180 0.00195 D2 -3.14137 -0.00002 0.00178 0.00017 0.00195 -3.13942 D3 -3.14131 0.00003 0.00317 0.00001 0.00318 -3.13813 D4 0.00036 0.00000 0.00322 0.00011 0.00333 0.00369 D5 0.00032 0.00000 -0.00104 -0.00008 -0.00112 -0.00080 D6 -3.14104 0.00000 -0.00134 -0.00006 -0.00139 3.14075 D7 -3.14143 -0.00003 -0.00261 -0.00001 -0.00263 3.13913 D8 0.00040 -0.00003 -0.00291 0.00001 -0.00290 -0.00250 D9 2.16674 -0.00002 -0.00753 -0.00221 -0.00974 2.15700 D10 0.03481 -0.00008 -0.00738 -0.00197 -0.00934 0.02547 D11 -2.09164 -0.00006 -0.00699 -0.00230 -0.00929 -2.10093 D12 -0.97471 0.00001 -0.00602 -0.00227 -0.00830 -0.98301 D13 -3.10663 -0.00005 -0.00587 -0.00203 -0.00790 -3.11453 D14 1.05010 -0.00003 -0.00548 -0.00236 -0.00785 1.04225 D15 -0.00062 -0.00001 -0.00098 -0.00006 -0.00104 -0.00166 D16 3.14082 -0.00001 -0.00098 0.00000 -0.00098 3.13984 D17 3.14089 0.00002 -0.00103 -0.00017 -0.00120 3.13969 D18 -0.00085 0.00002 -0.00103 -0.00011 -0.00114 -0.00200 D19 -2.16848 0.00005 0.00154 0.00175 0.00329 -2.16519 D20 -0.03537 0.00008 0.00267 0.00181 0.00448 -0.03089 D21 2.08954 0.00010 0.00279 0.00172 0.00450 2.09404 D22 0.97319 0.00002 0.00159 0.00186 0.00345 0.97664 D23 3.10631 0.00005 0.00272 0.00191 0.00463 3.11094 D24 -1.05197 0.00007 0.00284 0.00182 0.00466 -1.04731 D25 0.00064 0.00000 -0.00044 0.00006 -0.00038 0.00026 D26 -3.14107 0.00000 -0.00072 0.00014 -0.00058 3.14153 D27 -3.14080 0.00000 -0.00044 0.00000 -0.00044 -3.14124 D28 0.00067 0.00000 -0.00072 0.00009 -0.00063 0.00003 D29 -0.00018 0.00001 0.00113 -0.00007 0.00106 0.00088 D30 3.14092 0.00000 0.00116 0.00012 0.00128 -3.14098 D31 3.14154 0.00001 0.00142 -0.00016 0.00126 -3.14039 D32 -0.00055 0.00001 0.00144 0.00004 0.00148 0.00093 D33 -0.00030 -0.00001 -0.00038 0.00008 -0.00030 -0.00060 D34 3.14106 -0.00001 -0.00008 0.00006 -0.00002 3.14103 D35 -3.14140 0.00000 -0.00041 -0.00011 -0.00052 3.14126 D36 -0.00005 0.00000 -0.00011 -0.00013 -0.00025 -0.00029 D37 -0.04853 0.00011 0.00775 0.00264 0.01039 -0.03814 D38 -2.03780 0.00003 0.00732 0.00237 0.00970 -2.02810 D39 1.94593 0.00003 0.00736 0.00225 0.00961 1.95554 D40 -2.17355 0.00011 0.00812 0.00306 0.01118 -2.16236 D41 2.12037 0.00003 0.00769 0.00279 0.01049 2.13086 D42 -0.17908 0.00003 0.00773 0.00267 0.01040 -0.16868 D43 2.07005 0.00010 0.00727 0.00311 0.01038 2.08043 D44 0.08078 0.00001 0.00685 0.00284 0.00969 0.09047 D45 -2.21867 0.00002 0.00688 0.00272 0.00960 -2.20907 D46 0.04871 -0.00011 -0.00615 -0.00259 -0.00874 0.03997 D47 2.03676 0.00006 -0.00489 -0.00236 -0.00725 2.02951 D48 -1.94621 0.00002 -0.00582 -0.00247 -0.00829 -1.95450 D49 2.17439 -0.00014 -0.00509 -0.00245 -0.00755 2.16684 D50 -2.12074 0.00003 -0.00383 -0.00223 -0.00606 -2.12680 D51 0.17948 -0.00001 -0.00476 -0.00234 -0.00710 0.17237 D52 -2.06766 -0.00016 -0.00523 -0.00282 -0.00805 -2.07571 D53 -0.07961 0.00001 -0.00396 -0.00259 -0.00655 -0.08616 D54 2.22061 -0.00004 -0.00489 -0.00271 -0.00760 2.21301 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.021534 0.001800 NO RMS Displacement 0.005614 0.001200 NO Predicted change in Energy=-3.315012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225994 -0.361536 0.088288 2 6 0 -2.808867 -0.418224 0.042949 3 6 0 -2.065311 0.753841 -0.078874 4 6 0 -2.730502 1.985756 -0.157949 5 6 0 -4.124703 2.041455 -0.115036 6 6 0 -4.879813 0.866394 0.008818 7 6 0 -4.915124 -1.676234 0.224507 8 6 0 -2.220226 -1.784924 0.133378 9 1 0 -0.978079 0.715563 -0.112431 10 1 0 -2.151638 2.903721 -0.253188 11 1 0 -4.633332 3.002807 -0.177680 12 1 0 -5.966636 0.914975 0.042368 13 1 0 -5.579686 -1.700678 1.112565 14 1 0 -1.498241 -1.866860 0.971559 15 16 0 -3.608012 -2.880374 0.324598 16 8 0 -3.682508 -3.762296 -0.821149 17 8 0 -3.585309 -3.457767 1.649125 18 1 0 -5.597256 -1.868259 -0.629857 19 1 0 -1.617540 -2.025840 -0.767825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418984 0.000000 3 C 2.437326 1.393361 0.000000 4 C 2.794084 2.413633 1.402265 0.000000 5 C 2.413704 2.793995 2.429064 1.395972 0.000000 6 C 1.393415 2.437258 2.818116 2.429057 1.402248 7 C 1.490599 2.460054 3.757491 4.281240 3.815923 8 C 2.459913 1.490820 2.552328 3.816187 4.281346 9 H 3.427737 2.159028 1.088423 2.164821 3.414563 10 H 3.883485 3.399260 2.158662 1.089410 2.157678 11 H 3.399333 3.883401 3.415017 2.157671 1.089415 12 H 2.159032 3.427670 3.906533 3.414566 2.164821 13 H 2.162158 3.235151 4.449160 4.829270 4.198516 14 H 3.238334 2.163008 2.879766 4.199632 4.832590 15 S 2.604283 2.603870 3.968656 4.968108 4.968365 16 O 3.561969 3.562685 4.854049 5.863979 5.863246 17 O 3.526094 3.524412 4.799377 5.798979 5.800402 18 H 2.160164 3.214091 4.433241 4.826428 4.209432 19 H 3.210431 2.158945 2.898582 4.207557 4.822332 6 7 8 9 10 6 C 0.000000 7 C 2.552004 0.000000 8 C 3.757447 2.698628 0.000000 9 H 3.906530 4.618933 2.802818 0.000000 10 H 3.415009 5.370385 4.705054 2.486984 0.000000 11 H 2.158656 4.704740 5.370494 4.312379 2.484818 12 H 1.088425 2.802358 4.618801 4.994940 4.312386 13 H 2.880614 1.109453 3.500268 5.339815 5.900617 14 H 4.453379 3.502787 1.109289 2.848599 4.968439 15 S 3.969315 1.780032 1.778349 4.476416 5.992547 16 O 4.852541 2.639014 2.638066 5.278962 6.863084 17 O 4.802574 2.640418 2.638058 5.226607 6.792845 18 H 2.898440 1.110007 3.463208 5.317956 5.897962 19 H 4.428387 3.461359 1.110602 2.890284 4.985046 11 12 13 14 15 11 H 0.000000 12 H 2.486999 0.000000 13 H 4.968207 2.852488 0.000000 14 H 5.904507 5.344956 4.087260 0.000000 15 S 5.992944 4.477435 2.429006 2.428354 0.000000 16 O 6.861832 5.276340 3.404233 3.402572 1.447782 17 O 6.795189 5.231946 2.711604 2.710339 1.445085 18 H 4.986070 2.886991 1.750551 4.400734 2.427437 19 H 5.893264 5.312197 4.397749 1.750703 2.426025 16 17 18 19 16 O 0.000000 17 O 2.490871 0.000000 18 H 2.700042 3.430485 0.000000 19 H 2.698558 3.429895 3.985224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698553 0.709700 -0.014864 2 6 0 0.698238 -0.709284 -0.015603 3 6 0 1.902971 -1.409209 -0.002211 4 6 0 3.111712 -0.698474 0.009930 5 6 0 3.112108 0.697498 0.008967 6 6 0 1.903782 1.408907 -0.003087 7 6 0 -0.647448 1.350061 -0.025239 8 6 0 -0.648467 -1.348559 -0.031614 9 1 0 1.907802 -2.497621 -0.001074 10 1 0 4.055118 -1.243165 0.020469 11 1 0 4.055846 1.241652 0.017877 12 1 0 1.909216 2.497319 -0.003262 13 1 0 -0.779468 2.040734 0.832916 14 1 0 -0.782294 -2.046505 0.820140 15 16 0 -1.807052 -0.000007 0.008585 16 8 0 -2.579613 0.003359 -1.215837 17 8 0 -2.505061 -0.003932 1.273908 18 1 0 -0.783210 1.996826 -0.917080 19 1 0 -0.781484 -1.988378 -0.929598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274936 0.6760047 0.6001457 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9673731342 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000445 0.000389 0.000035 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101619661667 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194126 0.000129046 0.000054416 2 6 0.000142551 -0.000004989 0.000053080 3 6 -0.000062533 -0.000068337 -0.000034630 4 6 -0.000079265 -0.000012970 0.000017308 5 6 0.000083384 -0.000012271 -0.000021561 6 6 0.000069118 -0.000089245 -0.000020066 7 6 0.000305909 -0.000091668 -0.000012929 8 6 0.000229649 0.000437362 -0.000426931 9 1 -0.000006119 0.000003156 -0.000016359 10 1 0.000006141 -0.000003298 -0.000007949 11 1 -0.000005875 -0.000001760 0.000012287 12 1 0.000006864 0.000006708 0.000019221 13 1 -0.000020532 0.000056235 0.000092264 14 1 0.000026642 0.000067418 0.000175772 15 16 -0.000458446 -0.000466918 -0.001770063 16 8 0.000036470 0.000592614 0.000730787 17 8 -0.000079879 -0.000429778 0.000921105 18 1 -0.000098343 -0.000038483 0.000041353 19 1 0.000098390 -0.000072824 0.000192896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770063 RMS 0.000331078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014727 RMS 0.000147935 Search for a local minimum. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -8.24D-06 DEPred=-3.32D-06 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 4.1709D+00 1.3668D-01 Trust test= 2.49D+00 RLast= 4.56D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00208 0.00979 0.01676 0.01778 0.02083 Eigenvalues --- 0.02116 0.02129 0.02187 0.02199 0.02231 Eigenvalues --- 0.03065 0.04520 0.06577 0.07331 0.07924 Eigenvalues --- 0.08261 0.09011 0.09565 0.10505 0.12820 Eigenvalues --- 0.13880 0.15996 0.16000 0.16008 0.16392 Eigenvalues --- 0.18282 0.22001 0.22637 0.23960 0.24568 Eigenvalues --- 0.25473 0.33649 0.33655 0.33778 0.33793 Eigenvalues --- 0.33945 0.34838 0.35461 0.36739 0.37084 Eigenvalues --- 0.38190 0.38547 0.41965 0.43144 0.46373 Eigenvalues --- 0.47682 0.51574 0.66284 0.90182 1.52084 Eigenvalues --- 2.07354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.54771845D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15052 -2.92375 0.12124 1.00569 -0.35370 Iteration 1 RMS(Cart)= 0.00926636 RMS(Int)= 0.00004315 Iteration 2 RMS(Cart)= 0.00005509 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68149 0.00008 0.00040 0.00018 0.00058 2.68207 R2 2.63317 -0.00011 -0.00032 -0.00011 -0.00043 2.63274 R3 2.81682 0.00000 0.00010 0.00013 0.00023 2.81705 R4 2.63307 -0.00010 -0.00024 -0.00022 -0.00046 2.63261 R5 2.81724 -0.00009 -0.00007 -0.00011 -0.00018 2.81706 R6 2.64990 -0.00003 0.00058 -0.00013 0.00045 2.65035 R7 2.05682 -0.00001 -0.00006 -0.00001 -0.00007 2.05675 R8 2.63801 -0.00009 -0.00031 -0.00029 -0.00060 2.63741 R9 2.05869 0.00000 0.00008 -0.00009 -0.00001 2.05868 R10 2.64986 -0.00001 0.00053 -0.00004 0.00049 2.65035 R11 2.05870 0.00000 0.00005 -0.00007 -0.00001 2.05868 R12 2.05683 -0.00001 -0.00017 0.00008 -0.00009 2.05673 R13 2.09656 0.00008 0.00005 -0.00002 0.00004 2.09660 R14 3.36377 -0.00014 0.00036 -0.00020 0.00016 3.36393 R15 2.09761 0.00004 0.00050 -0.00013 0.00037 2.09798 R16 2.09625 0.00015 0.00036 -0.00001 0.00035 2.09660 R17 3.36059 0.00050 0.00027 0.00014 0.00040 3.36100 R18 2.09873 -0.00009 0.00022 -0.00009 0.00013 2.09886 R19 2.73591 -0.00094 0.00052 -0.00037 0.00015 2.73606 R20 2.73082 0.00101 0.00024 0.00015 0.00039 2.73121 A1 2.09669 -0.00002 0.00010 -0.00010 0.00001 2.09670 A2 2.01462 0.00001 0.00015 0.00000 0.00013 2.01475 A3 2.17187 0.00001 -0.00026 0.00010 -0.00014 2.17173 A4 2.09686 -0.00001 -0.00003 -0.00006 -0.00009 2.09677 A5 2.01420 0.00002 0.00006 0.00000 0.00004 2.01424 A6 2.17213 -0.00001 -0.00003 0.00006 0.00004 2.17217 A7 2.08378 0.00001 -0.00004 0.00009 0.00005 2.08383 A8 2.10154 0.00000 0.00036 0.00004 0.00040 2.10193 A9 2.09787 -0.00001 -0.00032 -0.00013 -0.00045 2.09742 A10 2.10260 0.00000 0.00000 0.00002 0.00003 2.10263 A11 2.08648 -0.00001 -0.00038 -0.00009 -0.00047 2.08602 A12 2.09410 0.00001 0.00038 0.00006 0.00044 2.09454 A13 2.10261 0.00001 0.00002 -0.00001 0.00000 2.10261 A14 2.09409 0.00000 0.00034 0.00008 0.00042 2.09451 A15 2.08649 -0.00001 -0.00036 -0.00006 -0.00042 2.08607 A16 2.08383 0.00001 -0.00006 0.00006 -0.00001 2.08383 A17 2.10146 0.00000 0.00028 0.00012 0.00040 2.10185 A18 2.09789 -0.00001 -0.00021 -0.00018 -0.00039 2.09751 A19 1.94928 -0.00005 -0.00118 0.00004 -0.00113 1.94815 A20 1.83619 0.00009 0.00006 0.00002 0.00004 1.83624 A21 1.94588 -0.00001 0.00057 -0.00005 0.00053 1.94641 A22 1.96053 -0.00001 -0.00026 0.00001 -0.00024 1.96029 A23 1.81747 0.00000 0.00011 0.00011 0.00022 1.81769 A24 1.95791 -0.00002 0.00069 -0.00014 0.00056 1.95847 A25 1.95038 -0.00005 0.00050 -0.00029 0.00023 1.95060 A26 1.83703 -0.00004 0.00019 0.00002 0.00018 1.83721 A27 1.94326 0.00010 -0.00019 0.00066 0.00047 1.94373 A28 1.96185 0.00003 0.00037 -0.00033 0.00005 1.96191 A29 1.81720 -0.00003 -0.00175 0.00024 -0.00152 1.81568 A30 1.95748 0.00000 0.00093 -0.00030 0.00064 1.95811 A31 1.72167 -0.00008 0.00023 0.00011 0.00029 1.72196 A32 1.90688 0.00007 0.00290 -0.00062 0.00230 1.90918 A33 1.91067 -0.00009 -0.00119 0.00020 -0.00097 1.90969 A34 1.90741 0.00004 -0.00073 0.00056 -0.00016 1.90725 A35 1.90966 0.00006 -0.00101 -0.00023 -0.00123 1.90843 A36 2.07462 -0.00002 -0.00013 0.00000 -0.00014 2.07448 D1 0.00195 -0.00001 0.00125 -0.00011 0.00114 0.00308 D2 -3.13942 -0.00002 0.00188 -0.00059 0.00129 -3.13813 D3 -3.13813 -0.00001 0.00180 -0.00006 0.00174 -3.13639 D4 0.00369 -0.00002 0.00243 -0.00053 0.00189 0.00558 D5 -0.00080 0.00001 -0.00101 0.00020 -0.00081 -0.00161 D6 3.14075 0.00001 -0.00111 0.00021 -0.00090 3.13985 D7 3.13913 0.00001 -0.00161 0.00014 -0.00147 3.13766 D8 -0.00250 0.00001 -0.00171 0.00015 -0.00156 -0.00406 D9 2.15700 0.00001 -0.01226 -0.00149 -0.01375 2.14324 D10 0.02547 -0.00001 -0.01130 -0.00154 -0.01284 0.01263 D11 -2.10093 -0.00004 -0.01250 -0.00136 -0.01386 -2.11479 D12 -0.98301 0.00001 -0.01168 -0.00144 -0.01312 -0.99613 D13 -3.11453 -0.00001 -0.01072 -0.00148 -0.01221 -3.12674 D14 1.04225 -0.00004 -0.01192 -0.00130 -0.01323 1.02903 D15 -0.00166 0.00000 -0.00044 -0.00006 -0.00050 -0.00216 D16 3.13984 0.00001 -0.00023 -0.00020 -0.00043 3.13941 D17 3.13969 0.00002 -0.00113 0.00046 -0.00067 3.13902 D18 -0.00200 0.00002 -0.00092 0.00032 -0.00059 -0.00259 D19 -2.16519 0.00006 0.00691 0.00288 0.00979 -2.15540 D20 -0.03089 0.00004 0.00777 0.00233 0.01010 -0.02079 D21 2.09404 0.00007 0.00890 0.00235 0.01125 2.10529 D22 0.97664 0.00005 0.00757 0.00238 0.00995 0.98659 D23 3.11094 0.00003 0.00843 0.00183 0.01026 3.12120 D24 -1.04731 0.00006 0.00956 0.00185 0.01140 -1.03591 D25 0.00026 0.00000 -0.00060 0.00015 -0.00045 -0.00019 D26 3.14153 0.00000 -0.00080 0.00020 -0.00060 3.14093 D27 -3.14124 0.00000 -0.00081 0.00028 -0.00052 3.14142 D28 0.00003 0.00000 -0.00101 0.00033 -0.00068 -0.00064 D29 0.00088 0.00000 0.00084 -0.00006 0.00078 0.00166 D30 -3.14098 -0.00001 0.00116 -0.00029 0.00087 -3.14011 D31 -3.14039 0.00000 0.00104 -0.00011 0.00093 -3.13945 D32 0.00093 -0.00001 0.00137 -0.00034 0.00103 0.00196 D33 -0.00060 0.00000 -0.00002 -0.00012 -0.00014 -0.00074 D34 3.14103 -0.00001 0.00008 -0.00013 -0.00005 3.14099 D35 3.14126 0.00000 -0.00035 0.00011 -0.00023 3.14103 D36 -0.00029 0.00000 -0.00024 0.00010 -0.00014 -0.00043 D37 -0.03814 0.00003 0.01381 0.00255 0.01636 -0.02178 D38 -2.02810 0.00000 0.01359 0.00208 0.01567 -2.01243 D39 1.95554 0.00004 0.01241 0.00241 0.01481 1.97035 D40 -2.16236 0.00004 0.01537 0.00248 0.01786 -2.14451 D41 2.13086 0.00001 0.01515 0.00201 0.01717 2.14803 D42 -0.16868 0.00005 0.01397 0.00234 0.01630 -0.15237 D43 2.08043 0.00007 0.01494 0.00242 0.01736 2.09779 D44 0.09047 0.00003 0.01472 0.00195 0.01667 0.10714 D45 -2.20907 0.00007 0.01353 0.00228 0.01581 -2.19326 D46 0.03997 -0.00004 -0.01262 -0.00281 -0.01543 0.02453 D47 2.02951 0.00001 -0.00954 -0.00327 -0.01281 2.01670 D48 -1.95450 0.00007 -0.01108 -0.00301 -0.01408 -1.96858 D49 2.16684 -0.00011 -0.01167 -0.00334 -0.01501 2.15183 D50 -2.12680 -0.00006 -0.00859 -0.00379 -0.01239 -2.13919 D51 0.17237 0.00000 -0.01013 -0.00353 -0.01366 0.15872 D52 -2.07571 -0.00013 -0.01303 -0.00346 -0.01648 -2.09219 D53 -0.08616 -0.00008 -0.00994 -0.00391 -0.01386 -0.10002 D54 2.21301 -0.00002 -0.01148 -0.00366 -0.01513 2.19788 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.036950 0.001800 NO RMS Displacement 0.009266 0.001200 NO Predicted change in Energy=-1.527949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226184 -0.361241 0.090459 2 6 0 -2.808738 -0.417996 0.045568 3 6 0 -2.065434 0.753654 -0.078958 4 6 0 -2.730835 1.985479 -0.161840 5 6 0 -4.124769 2.041107 -0.120524 6 6 0 -4.879985 0.866139 0.006466 7 6 0 -4.915436 -1.675439 0.232109 8 6 0 -2.220045 -1.784348 0.139283 9 1 0 -0.978201 0.715899 -0.111824 10 1 0 -2.151571 2.903023 -0.258634 11 1 0 -4.633873 3.001949 -0.186905 12 1 0 -5.966779 0.915103 0.038767 13 1 0 -5.569039 -1.699755 1.128289 14 1 0 -1.505583 -1.867354 0.984025 15 16 0 -3.608775 -2.881458 0.315538 16 8 0 -3.681664 -3.749841 -0.840702 17 8 0 -3.585960 -3.474788 1.633231 18 1 0 -5.608343 -1.865239 -0.614299 19 1 0 -1.607564 -2.023371 -0.755884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437321 1.393116 0.000000 4 C 2.794068 2.413665 1.402505 0.000000 5 C 2.413727 2.794050 2.429017 1.395656 0.000000 6 C 1.393188 2.437334 2.818092 2.429011 1.402507 7 C 1.490721 2.460515 3.757627 4.281354 3.816047 8 C 2.460124 1.490724 2.552056 3.816173 4.281306 9 H 3.427907 2.159017 1.088385 2.164731 3.414257 10 H 3.883465 3.399055 2.158585 1.089405 2.157657 11 H 3.399145 3.883451 3.415166 2.157637 1.089408 12 H 2.159026 3.427889 3.906458 3.414276 2.164777 13 H 2.161474 3.230240 4.444312 4.827088 4.199940 14 H 3.235507 2.163227 2.883236 4.202209 4.832829 15 S 2.604486 2.604148 3.968824 4.968475 4.968707 16 O 3.556146 3.556496 4.844989 5.853104 5.852357 17 O 3.533299 3.531107 4.808670 5.811026 5.813008 18 H 2.160800 3.219895 4.438174 4.828333 4.207653 19 H 3.214987 2.159252 2.894778 4.205413 4.822861 6 7 8 9 10 6 C 0.000000 7 C 2.551821 0.000000 8 C 3.757393 2.699186 0.000000 9 H 3.906467 4.619372 2.802939 0.000000 10 H 3.415174 5.370483 4.704729 2.486335 0.000000 11 H 2.158621 4.704552 5.370438 4.312262 2.485308 12 H 1.088376 2.802429 4.618999 4.994824 4.312318 13 H 2.883938 1.109472 3.492999 5.333766 5.898152 14 H 4.451313 3.497042 1.109475 2.855208 4.971719 15 S 3.969381 1.780114 1.778563 4.477000 5.992773 16 O 4.843650 2.641261 2.638155 5.270940 6.851320 17 O 4.812952 2.639755 2.637269 5.235215 6.805372 18 H 2.894181 1.110203 3.472030 5.324751 5.900177 19 H 4.431611 3.469755 1.110671 2.883489 4.981220 11 12 13 14 15 11 H 0.000000 12 H 2.486462 0.000000 13 H 4.970945 2.860548 0.000000 14 H 5.904861 5.342082 4.069468 0.000000 15 S 5.993142 4.477796 2.428913 2.428723 0.000000 16 O 6.849878 5.268483 3.412032 3.407156 1.447858 17 O 6.808754 5.242304 2.708931 2.708002 1.445294 18 H 4.982146 2.878414 1.750870 4.403099 2.428080 19 H 5.893736 5.316846 4.398649 1.749864 2.426747 16 17 18 19 16 O 0.000000 17 O 2.491015 0.000000 18 H 2.704640 3.425211 0.000000 19 H 2.699960 3.424694 4.006405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698823 0.709886 -0.009187 2 6 0 0.698276 -0.709406 -0.009821 3 6 0 1.902783 -1.409298 -0.000550 4 6 0 3.111860 -0.698595 0.006740 5 6 0 3.112477 0.697059 0.004529 6 6 0 1.904005 1.408793 -0.003008 7 6 0 -0.647137 1.350689 -0.012603 8 6 0 -0.648464 -1.348482 -0.021322 9 1 0 1.907967 -2.497669 0.001054 10 1 0 4.054964 -1.243843 0.014622 11 1 0 4.056098 1.241458 0.008835 12 1 0 1.910042 2.497152 -0.004132 13 1 0 -0.778452 2.030479 0.854328 14 1 0 -0.783446 -2.038947 0.836567 15 16 0 -1.807174 0.000579 0.005295 16 8 0 -2.566465 0.002920 -1.227492 17 8 0 -2.519123 -0.004541 1.263062 18 1 0 -0.782655 2.008781 -0.896402 19 1 0 -0.780767 -1.997590 -0.912806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272267 0.6759175 0.6000497 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9538141342 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000687 0.000033 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101631467322 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077561 0.000007113 0.000116371 2 6 -0.000017072 -0.000086555 0.000119018 3 6 -0.000065700 0.000075120 -0.000055809 4 6 0.000086392 -0.000070536 0.000032246 5 6 -0.000096342 -0.000070258 -0.000016246 6 6 0.000113670 0.000038138 -0.000037576 7 6 0.000352710 -0.000151863 -0.000371326 8 6 0.000271283 0.000386811 -0.000549136 9 1 0.000013552 -0.000024334 -0.000015120 10 1 -0.000013479 0.000016409 -0.000030390 11 1 0.000011940 0.000015203 0.000021717 12 1 -0.000016323 -0.000012865 0.000033876 13 1 -0.000048894 0.000003304 0.000099261 14 1 -0.000084890 0.000080524 0.000173651 15 16 -0.000151844 -0.000456494 -0.001505252 16 8 -0.000121136 0.000760645 0.000850182 17 8 -0.000158846 -0.000436026 0.000812536 18 1 0.000005214 -0.000007339 0.000140113 19 1 -0.000002673 -0.000066998 0.000181883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505252 RMS 0.000316659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129058 RMS 0.000155190 Search for a local minimum. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 DE= -1.18D-05 DEPred=-1.53D-06 R= 7.73D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 4.1709D+00 2.3312D-01 Trust test= 7.73D+00 RLast= 7.77D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00125 0.00935 0.01678 0.01778 0.02085 Eigenvalues --- 0.02122 0.02132 0.02188 0.02209 0.02233 Eigenvalues --- 0.03086 0.04312 0.06560 0.07241 0.08052 Eigenvalues --- 0.08389 0.09029 0.09560 0.10545 0.13017 Eigenvalues --- 0.13668 0.15996 0.16001 0.16008 0.16375 Eigenvalues --- 0.18016 0.22001 0.22637 0.23883 0.24611 Eigenvalues --- 0.25447 0.33653 0.33663 0.33783 0.33807 Eigenvalues --- 0.34071 0.34906 0.35475 0.36774 0.37252 Eigenvalues --- 0.38150 0.38418 0.41966 0.43105 0.46286 Eigenvalues --- 0.47686 0.50499 0.65819 0.90856 1.29915 Eigenvalues --- 2.06933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.71920739D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.98440 -3.58118 0.95961 1.32171 -0.68455 Iteration 1 RMS(Cart)= 0.01036742 RMS(Int)= 0.00005436 Iteration 2 RMS(Cart)= 0.00006877 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 -0.00005 0.00093 -0.00037 0.00055 2.68263 R2 2.63274 -0.00005 -0.00036 -0.00008 -0.00044 2.63231 R3 2.81705 -0.00006 0.00012 -0.00017 -0.00004 2.81701 R4 2.63261 0.00000 -0.00031 0.00004 -0.00027 2.63234 R5 2.81706 -0.00011 -0.00052 0.00004 -0.00048 2.81658 R6 2.65035 -0.00007 0.00024 0.00014 0.00038 2.65073 R7 2.05675 0.00001 0.00001 0.00005 0.00006 2.05681 R8 2.63741 0.00003 -0.00047 0.00018 -0.00029 2.63712 R9 2.05868 0.00001 0.00007 0.00000 0.00007 2.05875 R10 2.65035 -0.00007 0.00032 0.00004 0.00036 2.65072 R11 2.05868 0.00001 0.00008 -0.00003 0.00005 2.05873 R12 2.05673 0.00002 0.00011 -0.00003 0.00008 2.05681 R13 2.09660 0.00011 0.00080 -0.00015 0.00065 2.09725 R14 3.36393 -0.00028 0.00013 -0.00048 -0.00035 3.36358 R15 2.09798 -0.00011 -0.00047 0.00011 -0.00036 2.09762 R16 2.09660 0.00007 0.00043 0.00007 0.00050 2.09711 R17 3.36100 0.00036 0.00133 0.00004 0.00136 3.36236 R18 2.09886 -0.00013 -0.00038 -0.00015 -0.00053 2.09834 R19 2.73606 -0.00113 -0.00129 -0.00011 -0.00139 2.73466 R20 2.73121 0.00092 0.00183 -0.00030 0.00153 2.73274 A1 2.09670 -0.00001 -0.00017 0.00012 -0.00004 2.09666 A2 2.01475 0.00000 -0.00020 0.00006 -0.00014 2.01461 A3 2.17173 0.00001 0.00037 -0.00019 0.00018 2.17192 A4 2.09677 0.00001 -0.00018 0.00002 -0.00015 2.09662 A5 2.01424 -0.00001 0.00015 0.00001 0.00015 2.01439 A6 2.17217 0.00000 0.00003 -0.00003 0.00001 2.17218 A7 2.08383 0.00000 0.00018 0.00000 0.00017 2.08400 A8 2.10193 -0.00002 0.00011 -0.00005 0.00007 2.10200 A9 2.09742 0.00002 -0.00029 0.00005 -0.00024 2.09718 A10 2.10263 -0.00001 0.00001 -0.00008 -0.00007 2.10255 A11 2.08602 0.00003 -0.00016 0.00003 -0.00013 2.08588 A12 2.09454 -0.00001 0.00015 0.00006 0.00020 2.09475 A13 2.10261 -0.00001 -0.00002 -0.00006 -0.00008 2.10254 A14 2.09451 -0.00001 0.00018 0.00006 0.00025 2.09475 A15 2.08607 0.00002 -0.00017 0.00000 -0.00017 2.08590 A16 2.08383 0.00002 0.00018 0.00000 0.00018 2.08400 A17 2.10185 -0.00003 0.00018 -0.00005 0.00013 2.10198 A18 2.09751 0.00001 -0.00035 0.00004 -0.00031 2.09720 A19 1.94815 -0.00005 -0.00161 0.00033 -0.00127 1.94687 A20 1.83624 0.00012 0.00041 0.00006 0.00046 1.83670 A21 1.94641 -0.00001 0.00153 -0.00055 0.00098 1.94739 A22 1.96029 -0.00007 -0.00081 0.00008 -0.00073 1.95956 A23 1.81769 0.00000 -0.00047 0.00011 -0.00035 1.81734 A24 1.95847 0.00000 0.00094 -0.00004 0.00090 1.95937 A25 1.95060 -0.00006 -0.00032 -0.00071 -0.00102 1.94958 A26 1.83721 -0.00002 0.00020 -0.00011 0.00007 1.83728 A27 1.94373 0.00008 0.00180 0.00038 0.00219 1.94592 A28 1.96191 -0.00002 -0.00068 -0.00042 -0.00109 1.96082 A29 1.81568 0.00002 -0.00094 0.00039 -0.00055 1.81513 A30 1.95811 -0.00001 -0.00002 0.00046 0.00044 1.95855 A31 1.72196 -0.00010 -0.00021 0.00004 -0.00019 1.72176 A32 1.90918 -0.00009 0.00155 -0.00043 0.00112 1.91029 A33 1.90969 -0.00008 -0.00091 0.00009 -0.00082 1.90887 A34 1.90725 0.00009 -0.00031 0.00041 0.00012 1.90736 A35 1.90843 0.00017 -0.00071 0.00023 -0.00047 1.90796 A36 2.07448 -0.00001 0.00046 -0.00028 0.00018 2.07466 D1 0.00308 -0.00002 -0.00058 -0.00054 -0.00112 0.00196 D2 -3.13813 -0.00001 -0.00013 -0.00093 -0.00106 -3.13920 D3 -3.13639 -0.00004 -0.00126 -0.00069 -0.00195 -3.13833 D4 0.00558 -0.00003 -0.00081 -0.00108 -0.00189 0.00369 D5 -0.00161 0.00001 0.00023 0.00031 0.00054 -0.00107 D6 3.13985 0.00002 0.00059 0.00009 0.00068 3.14053 D7 3.13766 0.00003 0.00098 0.00046 0.00144 3.13910 D8 -0.00406 0.00004 0.00133 0.00025 0.00158 -0.00248 D9 2.14324 0.00002 -0.01175 -0.00019 -0.01194 2.13130 D10 0.01263 0.00005 -0.01011 -0.00051 -0.01063 0.00200 D11 -2.11479 -0.00002 -0.01238 -0.00018 -0.01256 -2.12735 D12 -0.99613 0.00001 -0.01247 -0.00034 -0.01280 -1.00893 D13 -3.12674 0.00004 -0.01083 -0.00066 -0.01149 -3.13823 D14 1.02903 -0.00003 -0.01309 -0.00033 -0.01343 1.01560 D15 -0.00216 0.00002 0.00048 0.00033 0.00081 -0.00136 D16 3.13941 0.00002 0.00057 0.00035 0.00092 3.14034 D17 3.13902 0.00001 -0.00001 0.00075 0.00074 3.13976 D18 -0.00259 0.00001 0.00008 0.00078 0.00086 -0.00173 D19 -2.15540 0.00006 0.01220 0.00307 0.01527 -2.14013 D20 -0.02079 -0.00001 0.01132 0.00208 0.01340 -0.00739 D21 2.10529 0.00002 0.01242 0.00278 0.01521 2.12050 D22 0.98659 0.00007 0.01267 0.00266 0.01533 1.00192 D23 3.12120 0.00000 0.01179 0.00167 0.01346 3.13466 D24 -1.03591 0.00002 0.01290 0.00237 0.01527 -1.02064 D25 -0.00019 0.00000 -0.00005 0.00012 0.00008 -0.00011 D26 3.14093 0.00001 0.00017 0.00016 0.00033 3.14126 D27 3.14142 0.00000 -0.00014 0.00010 -0.00004 3.14138 D28 -0.00064 0.00000 0.00008 0.00013 0.00022 -0.00043 D29 0.00166 -0.00001 -0.00030 -0.00036 -0.00066 0.00100 D30 -3.14011 -0.00001 -0.00047 -0.00003 -0.00050 -3.14061 D31 -3.13945 -0.00002 -0.00052 -0.00040 -0.00092 -3.14037 D32 0.00196 -0.00002 -0.00069 -0.00006 -0.00076 0.00120 D33 -0.00074 0.00001 0.00020 0.00014 0.00034 -0.00040 D34 3.14099 0.00000 -0.00015 0.00036 0.00020 3.14119 D35 3.14103 0.00001 0.00037 -0.00019 0.00018 3.14121 D36 -0.00043 0.00000 0.00002 0.00002 0.00004 -0.00039 D37 -0.02178 -0.00004 0.01465 0.00153 0.01618 -0.00560 D38 -2.01243 -0.00007 0.01458 0.00119 0.01578 -1.99665 D39 1.97035 0.00007 0.01347 0.00183 0.01531 1.98566 D40 -2.14451 -0.00003 0.01682 0.00104 0.01785 -2.12665 D41 2.14803 -0.00005 0.01674 0.00070 0.01745 2.16548 D42 -0.15237 0.00009 0.01564 0.00134 0.01698 -0.13540 D43 2.09779 0.00002 0.01732 0.00087 0.01818 2.11597 D44 0.10714 0.00000 0.01724 0.00053 0.01778 0.12492 D45 -2.19326 0.00013 0.01614 0.00117 0.01731 -2.17595 D46 0.02453 0.00003 -0.01506 -0.00206 -0.01712 0.00742 D47 2.01670 -0.00009 -0.01354 -0.00239 -0.01593 2.00077 D48 -1.96858 0.00010 -0.01372 -0.00225 -0.01597 -1.98455 D49 2.15183 -0.00006 -0.01572 -0.00324 -0.01895 2.13288 D50 -2.13919 -0.00018 -0.01420 -0.00357 -0.01777 -2.15695 D51 0.15872 0.00001 -0.01438 -0.00343 -0.01781 0.14091 D52 -2.09219 -0.00005 -0.01737 -0.00271 -0.02008 -2.11227 D53 -0.10002 -0.00017 -0.01585 -0.00304 -0.01889 -0.11892 D54 2.19788 0.00002 -0.01604 -0.00290 -0.01893 2.17894 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.040486 0.001800 NO RMS Displacement 0.010367 0.001200 NO Predicted change in Energy=-4.634080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226187 -0.360903 0.093632 2 6 0 -2.808466 -0.417737 0.048206 3 6 0 -2.065580 0.753462 -0.081380 4 6 0 -2.731165 1.985167 -0.167858 5 6 0 -4.124896 2.040862 -0.124963 6 6 0 -4.879920 0.866028 0.006443 7 6 0 -4.915159 -1.674896 0.238283 8 6 0 -2.219514 -1.783343 0.146952 9 1 0 -0.978349 0.715826 -0.115557 10 1 0 -2.151880 2.902279 -0.268935 11 1 0 -4.634375 3.001371 -0.193662 12 1 0 -5.966712 0.915285 0.039749 13 1 0 -5.558723 -1.700380 1.142091 14 1 0 -1.516405 -1.866210 1.001527 15 16 0 -3.609497 -2.882737 0.305473 16 8 0 -3.680575 -3.734689 -0.862126 17 8 0 -3.588770 -3.494254 1.615753 18 1 0 -5.618136 -1.861713 -0.600199 19 1 0 -1.594468 -2.021894 -0.739265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419586 0.000000 3 C 2.437347 1.392975 0.000000 4 C 2.794192 2.413837 1.402705 0.000000 5 C 2.413818 2.794224 2.429008 1.395502 0.000000 6 C 1.392957 2.437359 2.817959 2.428991 1.402699 7 C 1.490699 2.460636 3.757553 4.281453 3.816192 8 C 2.460267 1.490468 2.551707 3.816092 4.281233 9 H 3.428054 2.158961 1.088419 2.164793 3.414171 10 H 3.883627 3.399146 2.158713 1.089441 2.157674 11 H 3.399124 3.883651 3.415320 2.157671 1.089434 12 H 2.158932 3.428051 3.906365 3.414163 2.164796 13 H 2.160814 3.225782 4.440751 4.826417 4.202163 14 H 3.230037 2.162479 2.887380 4.204309 4.830985 15 S 2.604771 2.604623 3.969292 4.969105 4.969179 16 O 3.548746 3.548443 4.833350 5.839533 5.839334 17 O 3.541333 3.539919 4.821147 5.825874 5.827095 18 H 2.161332 3.224863 4.441730 4.829080 4.205438 19 H 3.221575 2.160375 2.890909 4.204179 4.825600 6 7 8 9 10 6 C 0.000000 7 C 2.551723 0.000000 8 C 3.757216 2.699371 0.000000 9 H 3.906367 4.619440 2.802722 0.000000 10 H 3.415311 5.370616 4.704529 2.486218 0.000000 11 H 2.158709 4.704561 5.370388 4.312348 2.485612 12 H 1.088418 2.802537 4.619045 4.994764 4.312351 13 H 2.887373 1.109817 3.485326 5.329123 5.897630 14 H 4.446184 3.488649 1.109741 2.864314 4.975580 15 S 3.969463 1.779929 1.779283 4.477708 5.993414 16 O 4.833161 2.641561 2.638312 5.259893 6.836529 17 O 4.823796 2.639468 2.638077 5.247524 6.821462 18 H 2.890251 1.110014 3.480662 5.329748 5.900872 19 H 4.437383 3.478936 1.110392 2.874669 4.977891 11 12 13 14 15 11 H 0.000000 12 H 2.486234 0.000000 13 H 4.974447 2.867632 0.000000 14 H 5.902844 5.335444 4.048159 0.000000 15 S 5.993517 4.477951 2.428452 2.428755 0.000000 16 O 6.836014 5.259473 3.418003 3.412923 1.447122 17 O 6.823520 5.251897 2.706114 2.706011 1.446104 18 H 4.978218 2.871020 1.750753 4.403378 2.428449 19 H 5.896771 5.324509 4.399794 1.749482 2.427524 16 17 18 19 16 O 0.000000 17 O 2.491209 0.000000 18 H 2.707543 3.419643 0.000000 19 H 2.701963 3.419239 4.029256 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698908 0.709964 -0.002863 2 6 0 0.698415 -0.709622 -0.002864 3 6 0 1.902969 -1.409207 0.000611 4 6 0 3.112220 -0.698371 0.002441 5 6 0 3.112690 0.697130 0.000672 6 6 0 1.903908 1.408751 -0.001751 7 6 0 -0.647150 1.350520 -0.002360 8 6 0 -0.648012 -1.348846 -0.007332 9 1 0 1.908451 -2.497611 0.001805 10 1 0 4.055325 -1.243739 0.005470 11 1 0 4.056155 1.241869 0.001184 12 1 0 1.910086 2.497151 -0.002744 13 1 0 -0.779078 2.021184 0.871996 14 1 0 -0.783230 -2.026957 0.860659 15 16 0 -1.807455 0.000770 0.001509 16 8 0 -2.550591 0.000542 -1.240228 17 8 0 -2.535564 -0.002233 1.250934 18 1 0 -0.781768 2.018311 -0.878752 19 1 0 -0.781118 -2.010932 -0.888748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270862 0.6758157 0.5999634 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9429062822 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000447 0.000814 -0.000015 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641816575 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146131 -0.000098887 0.000051030 2 6 -0.000180444 -0.000021326 0.000079899 3 6 -0.000054283 0.000181648 -0.000048752 4 6 0.000143841 -0.000133588 0.000027069 5 6 -0.000148434 -0.000120132 -0.000003494 6 6 0.000057394 0.000178652 -0.000023671 7 6 0.000224072 -0.000133832 -0.000211330 8 6 0.000152418 0.000054164 -0.000336105 9 1 -0.000001653 -0.000026301 -0.000005791 10 1 -0.000028865 -0.000001861 -0.000015399 11 1 0.000027682 0.000000413 0.000014588 12 1 -0.000002410 -0.000020208 0.000017343 13 1 -0.000025400 -0.000034386 0.000018400 14 1 -0.000110836 0.000069360 0.000110015 15 16 0.000165553 -0.000150168 -0.000502710 16 8 -0.000189204 0.000413598 0.000460963 17 8 -0.000151332 -0.000166872 0.000213946 18 1 0.000029809 0.000010291 0.000067315 19 1 -0.000054038 -0.000000565 0.000086684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502710 RMS 0.000153569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606125 RMS 0.000086105 Search for a local minimum. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 DE= -1.03D-05 DEPred=-4.63D-07 R= 2.23D+01 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 4.1709D+00 2.6395D-01 Trust test= 2.23D+01 RLast= 8.80D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00840 0.01666 0.01779 0.02085 Eigenvalues --- 0.02124 0.02131 0.02187 0.02202 0.02233 Eigenvalues --- 0.03103 0.04329 0.06454 0.07324 0.08136 Eigenvalues --- 0.08557 0.09099 0.09584 0.10382 0.13263 Eigenvalues --- 0.13597 0.15995 0.16000 0.16009 0.16237 Eigenvalues --- 0.18286 0.22001 0.22625 0.23913 0.24598 Eigenvalues --- 0.25667 0.33653 0.33665 0.33776 0.33810 Eigenvalues --- 0.34264 0.34985 0.35449 0.36446 0.37119 Eigenvalues --- 0.38079 0.38374 0.41969 0.43020 0.46320 Eigenvalues --- 0.47687 0.50931 0.64319 0.75666 0.96215 Eigenvalues --- 2.07218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.09704420D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08888 -2.01740 0.92162 0.34675 -0.33984 Iteration 1 RMS(Cart)= 0.00444579 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68263 -0.00018 -0.00003 -0.00014 -0.00017 2.68246 R2 2.63231 0.00004 -0.00007 0.00018 0.00011 2.63241 R3 2.81701 -0.00006 -0.00022 0.00010 -0.00012 2.81690 R4 2.63234 0.00003 0.00009 0.00001 0.00010 2.63245 R5 2.81658 -0.00003 -0.00026 0.00022 -0.00004 2.81653 R6 2.65073 -0.00015 -0.00002 -0.00028 -0.00031 2.65042 R7 2.05681 0.00000 0.00011 -0.00007 0.00004 2.05686 R8 2.63712 0.00005 0.00018 -0.00007 0.00011 2.63723 R9 2.05875 -0.00002 0.00005 -0.00009 -0.00004 2.05870 R10 2.65072 -0.00014 -0.00007 -0.00019 -0.00026 2.65046 R11 2.05873 -0.00001 0.00003 -0.00007 -0.00004 2.05870 R12 2.05681 0.00000 0.00015 -0.00007 0.00008 2.05689 R13 2.09725 0.00003 0.00050 -0.00014 0.00036 2.09761 R14 3.36358 -0.00026 -0.00036 -0.00023 -0.00059 3.36299 R15 2.09762 -0.00007 -0.00070 0.00032 -0.00038 2.09724 R16 2.09711 0.00001 0.00009 0.00014 0.00023 2.09734 R17 3.36236 0.00007 0.00054 0.00002 0.00057 3.36292 R18 2.09834 -0.00010 -0.00046 -0.00016 -0.00062 2.09771 R19 2.73466 -0.00061 -0.00117 -0.00003 -0.00120 2.73347 R20 2.73274 0.00026 0.00084 -0.00014 0.00070 2.73344 A1 2.09666 0.00000 -0.00006 0.00004 -0.00002 2.09663 A2 2.01461 0.00001 -0.00016 0.00001 -0.00013 2.01448 A3 2.17192 -0.00001 0.00022 -0.00005 0.00016 2.17207 A4 2.09662 0.00002 -0.00005 0.00002 -0.00004 2.09658 A5 2.01439 -0.00002 0.00008 -0.00002 0.00008 2.01447 A6 2.17218 0.00001 -0.00003 0.00000 -0.00005 2.17213 A7 2.08400 -0.00001 0.00012 -0.00007 0.00005 2.08405 A8 2.10200 -0.00002 -0.00024 0.00005 -0.00019 2.10181 A9 2.09718 0.00003 0.00012 0.00003 0.00015 2.09733 A10 2.10255 0.00000 -0.00010 0.00010 0.00000 2.10255 A11 2.08588 0.00003 0.00024 -0.00006 0.00018 2.08606 A12 2.09475 -0.00002 -0.00014 -0.00004 -0.00017 2.09457 A13 2.10254 0.00000 -0.00008 0.00007 -0.00001 2.10253 A14 2.09475 -0.00002 -0.00008 -0.00007 -0.00016 2.09460 A15 2.08590 0.00002 0.00017 0.00000 0.00017 2.08606 A16 2.08400 -0.00001 0.00018 -0.00015 0.00003 2.08403 A17 2.10198 -0.00002 -0.00019 0.00006 -0.00012 2.10186 A18 2.09720 0.00003 0.00001 0.00009 0.00009 2.09729 A19 1.94687 -0.00001 -0.00044 0.00038 -0.00007 1.94680 A20 1.83670 0.00007 0.00030 0.00002 0.00034 1.83704 A21 1.94739 -0.00001 0.00070 -0.00045 0.00024 1.94763 A22 1.95956 -0.00006 -0.00058 0.00015 -0.00043 1.95913 A23 1.81734 0.00000 -0.00034 0.00001 -0.00032 1.81702 A24 1.95937 0.00000 0.00035 -0.00011 0.00024 1.95960 A25 1.94958 -0.00004 -0.00104 -0.00045 -0.00151 1.94808 A26 1.83728 -0.00001 -0.00004 -0.00007 -0.00009 1.83719 A27 1.94592 0.00002 0.00144 -0.00001 0.00142 1.94734 A28 1.96082 -0.00003 -0.00093 -0.00023 -0.00116 1.95965 A29 1.81513 0.00005 0.00078 0.00017 0.00096 1.81609 A30 1.95855 0.00001 -0.00021 0.00058 0.00036 1.95891 A31 1.72176 -0.00005 -0.00027 0.00006 -0.00017 1.72160 A32 1.91029 -0.00014 -0.00108 0.00001 -0.00108 1.90921 A33 1.90887 -0.00005 0.00017 -0.00025 -0.00009 1.90878 A34 1.90736 0.00010 0.00048 0.00030 0.00077 1.90814 A35 1.90796 0.00015 0.00046 0.00007 0.00052 1.90849 A36 2.07466 -0.00001 0.00016 -0.00015 0.00001 2.07467 D1 0.00196 -0.00001 -0.00156 -0.00009 -0.00165 0.00031 D2 -3.13920 0.00000 -0.00158 -0.00033 -0.00190 -3.14110 D3 -3.13833 -0.00002 -0.00240 -0.00028 -0.00268 -3.14101 D4 0.00369 -0.00001 -0.00242 -0.00052 -0.00293 0.00076 D5 -0.00107 0.00001 0.00094 -0.00001 0.00093 -0.00014 D6 3.14053 0.00001 0.00109 -0.00006 0.00103 3.14156 D7 3.13910 0.00001 0.00186 0.00020 0.00206 3.14116 D8 -0.00248 0.00002 0.00201 0.00014 0.00215 -0.00033 D9 2.13130 0.00001 -0.00298 0.00044 -0.00253 2.12877 D10 0.00200 0.00004 -0.00221 0.00003 -0.00218 -0.00018 D11 -2.12735 0.00000 -0.00323 0.00041 -0.00282 -2.13017 D12 -1.00893 0.00000 -0.00386 0.00025 -0.00361 -1.01254 D13 -3.13823 0.00003 -0.00309 -0.00016 -0.00326 -3.14149 D14 1.01560 -0.00001 -0.00411 0.00022 -0.00390 1.01170 D15 -0.00136 0.00001 0.00087 0.00022 0.00109 -0.00027 D16 3.14034 0.00001 0.00091 0.00006 0.00097 3.14130 D17 3.13976 0.00000 0.00088 0.00049 0.00137 3.14113 D18 -0.00173 0.00000 0.00092 0.00032 0.00124 -0.00049 D19 -2.14013 0.00004 0.00749 0.00130 0.00879 -2.13134 D20 -0.00739 -0.00002 0.00574 0.00072 0.00646 -0.00093 D21 2.12050 -0.00001 0.00627 0.00138 0.00765 2.12814 D22 1.00192 0.00005 0.00748 0.00105 0.00853 1.01044 D23 3.13466 -0.00001 0.00572 0.00047 0.00619 3.14085 D24 -1.02064 0.00000 0.00625 0.00113 0.00738 -1.01326 D25 -0.00011 0.00000 0.00043 -0.00026 0.00017 0.00006 D26 3.14126 0.00000 0.00081 -0.00038 0.00043 -3.14149 D27 3.14138 0.00000 0.00038 -0.00010 0.00029 -3.14152 D28 -0.00043 0.00000 0.00076 -0.00021 0.00055 0.00012 D29 0.00100 -0.00001 -0.00105 0.00017 -0.00088 0.00012 D30 -3.14061 -0.00001 -0.00097 -0.00002 -0.00098 -3.14159 D31 -3.14037 -0.00001 -0.00143 0.00028 -0.00115 -3.14152 D32 0.00120 -0.00001 -0.00135 0.00010 -0.00125 -0.00004 D33 -0.00040 0.00000 0.00035 -0.00003 0.00032 -0.00008 D34 3.14119 0.00000 0.00020 0.00002 0.00023 3.14142 D35 3.14121 0.00001 0.00027 0.00015 0.00042 -3.14155 D36 -0.00039 0.00000 0.00012 0.00020 0.00033 -0.00006 D37 -0.00560 -0.00004 0.00491 0.00035 0.00526 -0.00034 D38 -1.99665 -0.00009 0.00485 -0.00001 0.00483 -1.99182 D39 1.98566 0.00008 0.00536 0.00038 0.00574 1.99140 D40 -2.12665 -0.00005 0.00559 -0.00021 0.00538 -2.12128 D41 2.16548 -0.00009 0.00552 -0.00057 0.00495 2.17042 D42 -0.13540 0.00008 0.00603 -0.00018 0.00585 -0.12954 D43 2.11597 -0.00001 0.00617 -0.00025 0.00591 2.12189 D44 0.12492 -0.00006 0.00610 -0.00062 0.00549 0.13041 D45 -2.17595 0.00011 0.00661 -0.00023 0.00639 -2.16956 D46 0.00742 0.00004 -0.00610 -0.00061 -0.00671 0.00071 D47 2.00077 -0.00011 -0.00727 -0.00047 -0.00773 1.99304 D48 -1.98455 0.00007 -0.00632 -0.00038 -0.00670 -1.99126 D49 2.13288 -0.00003 -0.00794 -0.00134 -0.00928 2.12360 D50 -2.15695 -0.00017 -0.00911 -0.00120 -0.01030 -2.16725 D51 0.14091 0.00001 -0.00816 -0.00111 -0.00927 0.13164 D52 -2.11227 0.00002 -0.00771 -0.00088 -0.00859 -2.12086 D53 -0.11892 -0.00013 -0.00888 -0.00074 -0.00961 -0.12853 D54 2.17894 0.00005 -0.00793 -0.00065 -0.00858 2.17036 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.017206 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-4.866664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225912 -0.360790 0.095236 2 6 0 -2.808310 -0.417590 0.048912 3 6 0 -2.065639 0.753464 -0.083769 4 6 0 -2.731264 1.984902 -0.171118 5 6 0 -4.124975 2.040714 -0.125830 6 6 0 -4.879746 0.866135 0.007820 7 6 0 -4.914583 -1.674896 0.239657 8 6 0 -2.219046 -1.782825 0.150538 9 1 0 -0.978445 0.715600 -0.119538 10 1 0 -2.152317 2.901885 -0.275015 11 1 0 -4.634356 3.001268 -0.194321 12 1 0 -5.966531 0.915350 0.042784 13 1 0 -5.555654 -1.701750 1.145430 14 1 0 -1.522359 -1.864460 1.010632 15 16 0 -3.609483 -2.883160 0.301743 16 8 0 -3.681083 -3.728023 -0.870183 17 8 0 -3.590778 -3.502233 1.608913 18 1 0 -5.620132 -1.860311 -0.596708 19 1 0 -1.588166 -2.021759 -0.731017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419495 0.000000 3 C 2.437290 1.393030 0.000000 4 C 2.794135 2.413777 1.402543 0.000000 5 C 2.413769 2.794172 2.428918 1.395563 0.000000 6 C 1.393014 2.437311 2.817851 2.428916 1.402561 7 C 1.490637 2.460404 3.757395 4.281325 3.816126 8 C 2.460234 1.490445 2.551704 3.815966 4.281167 9 H 3.427942 2.158912 1.088442 2.164755 3.414179 10 H 3.883546 3.399143 2.158657 1.089418 2.157603 11 H 3.399134 3.883581 3.415136 2.157614 1.089415 12 H 2.158944 3.427991 3.906300 3.414183 2.164764 13 H 2.160855 3.224797 4.440632 4.827202 4.203449 14 H 3.226169 2.161482 2.889012 4.204232 4.828616 15 S 2.604799 2.604772 3.969523 4.969195 4.969214 16 O 3.545014 3.544775 4.828233 5.833384 5.833475 17 O 3.544471 3.544133 4.827233 5.832317 5.832577 18 H 2.161296 3.225618 4.441773 4.828287 4.204190 19 H 3.224781 2.161111 2.889425 4.203986 4.827560 6 7 8 9 10 6 C 0.000000 7 C 2.551823 0.000000 8 C 3.757217 2.699169 0.000000 9 H 3.906281 4.619164 2.802527 0.000000 10 H 3.415134 5.370468 4.704472 2.486361 0.000000 11 H 2.158673 4.704612 5.370307 4.312257 2.485339 12 H 1.088460 2.802628 4.619026 4.994722 4.312255 13 H 2.888779 1.110008 3.482720 5.328655 5.898629 14 H 4.442277 3.483894 1.109864 2.868769 4.976723 15 S 3.969531 1.779619 1.779583 4.477825 5.993557 16 O 4.828454 2.639811 2.638791 5.254855 6.829863 17 O 4.827792 2.639409 2.639104 5.253755 6.828695 18 H 2.889140 1.109813 3.483069 5.329941 5.899808 19 H 4.440756 3.482467 1.110062 2.870331 4.976793 11 12 13 14 15 11 H 0.000000 12 H 2.486356 0.000000 13 H 4.976154 2.869470 0.000000 14 H 5.900148 5.330547 4.038825 0.000000 15 S 5.993576 4.477881 2.427987 2.428242 0.000000 16 O 6.829999 5.255253 3.417966 3.416200 1.446489 17 O 6.829073 5.254712 2.705049 2.705290 1.446477 18 H 4.976808 2.869361 1.750527 4.401738 2.428198 19 H 5.898993 5.328739 4.400502 1.749976 2.427824 16 17 18 19 16 O 0.000000 17 O 2.490995 0.000000 18 H 2.706113 3.417448 0.000000 19 H 2.703887 3.417240 4.037432 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698773 0.709794 -0.000314 2 6 0 0.698607 -0.709701 -0.000144 3 6 0 1.903399 -1.408993 0.000333 4 6 0 3.112356 -0.697973 0.000314 5 6 0 3.112511 0.697589 -0.000110 6 6 0 1.903679 1.408857 -0.000380 7 6 0 -0.647462 1.349835 -0.000050 8 6 0 -0.647608 -1.349334 -0.000750 9 1 0 1.908963 -2.497420 0.000737 10 1 0 4.055660 -1.242957 0.000592 11 1 0 4.055923 1.242382 -0.000124 12 1 0 1.909498 2.497302 -0.000546 13 1 0 -0.780637 2.018655 0.875770 14 1 0 -0.781934 -2.020169 0.873169 15 16 0 -1.807536 0.000289 0.000100 16 8 0 -2.543675 -0.000320 -1.245062 17 8 0 -2.542516 -0.000269 1.245933 18 1 0 -0.781381 2.019640 -0.874756 19 1 0 -0.781516 -2.017792 -0.876805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273993 0.6758081 0.5999629 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9485530292 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000313 0.000349 -0.000047 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644854466 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142657 -0.000092723 -0.000011604 2 6 -0.000165210 -0.000007901 0.000016316 3 6 0.000018978 0.000096203 -0.000012282 4 6 0.000101497 -0.000058183 -0.000000661 5 6 -0.000112564 -0.000065083 0.000014500 6 6 -0.000016812 0.000113089 -0.000003343 7 6 0.000092452 -0.000005603 0.000072893 8 6 0.000019495 -0.000082880 -0.000077658 9 1 -0.000005165 -0.000016188 -0.000002923 10 1 -0.000010467 0.000008233 0.000001871 11 1 0.000011772 0.000005833 -0.000003935 12 1 0.000013631 -0.000019587 -0.000001218 13 1 -0.000008362 -0.000015865 -0.000032480 14 1 -0.000027819 0.000033118 0.000041916 15 16 0.000103069 0.000026124 0.000004075 16 8 -0.000070466 0.000034652 0.000046007 17 8 -0.000050673 0.000013306 -0.000041810 18 1 -0.000012931 0.000003035 -0.000025269 19 1 -0.000023081 0.000030418 0.000015604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165210 RMS 0.000054674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126460 RMS 0.000026154 Search for a local minimum. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 DE= -3.04D-06 DEPred=-4.87D-07 R= 6.24D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 4.1709D+00 1.1239D-01 Trust test= 6.24D+00 RLast= 3.75D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00117 0.00713 0.01648 0.01782 0.02084 Eigenvalues --- 0.02124 0.02128 0.02188 0.02194 0.02233 Eigenvalues --- 0.03079 0.04447 0.06372 0.07426 0.07642 Eigenvalues --- 0.08425 0.08952 0.09558 0.10269 0.13323 Eigenvalues --- 0.13707 0.15993 0.16000 0.16011 0.16096 Eigenvalues --- 0.16798 0.22000 0.22629 0.23938 0.24514 Eigenvalues --- 0.25313 0.33522 0.33654 0.33670 0.33782 Eigenvalues --- 0.33813 0.34653 0.35425 0.35783 0.36990 Eigenvalues --- 0.38172 0.38614 0.41971 0.43039 0.46091 Eigenvalues --- 0.47684 0.48444 0.59761 0.64209 0.96408 Eigenvalues --- 2.06548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.36930338D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50590 -0.72445 0.18833 0.17994 -0.14972 Iteration 1 RMS(Cart)= 0.00061022 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68246 -0.00013 -0.00021 -0.00019 -0.00039 2.68206 R2 2.63241 0.00005 0.00014 0.00006 0.00020 2.63261 R3 2.81690 -0.00005 -0.00004 -0.00010 -0.00014 2.81676 R4 2.63245 0.00005 0.00009 0.00010 0.00019 2.63264 R5 2.81653 0.00001 0.00011 0.00001 0.00013 2.81666 R6 2.65042 -0.00005 -0.00019 0.00001 -0.00019 2.65024 R7 2.05686 0.00000 0.00000 -0.00001 0.00000 2.05685 R8 2.63723 0.00007 0.00011 0.00016 0.00027 2.63750 R9 2.05870 0.00000 -0.00004 0.00004 0.00000 2.05871 R10 2.65046 -0.00007 -0.00017 -0.00005 -0.00022 2.65023 R11 2.05870 0.00000 -0.00003 0.00003 0.00000 2.05870 R12 2.05689 -0.00001 0.00001 -0.00005 -0.00004 2.05685 R13 2.09761 -0.00002 -0.00002 -0.00005 -0.00007 2.09754 R14 3.36299 -0.00008 -0.00019 -0.00001 -0.00020 3.36279 R15 2.09724 0.00003 -0.00006 0.00013 0.00007 2.09731 R16 2.09734 0.00001 -0.00001 0.00008 0.00007 2.09741 R17 3.36292 -0.00003 -0.00015 0.00006 -0.00009 3.36284 R18 2.09771 -0.00003 -0.00013 -0.00008 -0.00021 2.09751 R19 2.73347 -0.00005 -0.00016 0.00001 -0.00015 2.73332 R20 2.73344 -0.00004 -0.00010 0.00003 -0.00007 2.73337 A1 2.09663 0.00001 0.00001 0.00005 0.00005 2.09669 A2 2.01448 0.00001 0.00000 0.00003 0.00002 2.01450 A3 2.17207 -0.00003 -0.00001 -0.00007 -0.00008 2.17200 A4 2.09658 0.00002 0.00002 0.00005 0.00007 2.09665 A5 2.01447 -0.00001 0.00000 0.00002 0.00002 2.01449 A6 2.17213 -0.00001 -0.00002 -0.00007 -0.00009 2.17204 A7 2.08405 -0.00001 -0.00002 -0.00005 -0.00007 2.08397 A8 2.10181 -0.00001 -0.00008 -0.00005 -0.00013 2.10168 A9 2.09733 0.00002 0.00010 0.00010 0.00020 2.09753 A10 2.10255 -0.00001 0.00001 -0.00002 -0.00001 2.10255 A11 2.08606 0.00002 0.00008 0.00007 0.00016 2.08622 A12 2.09457 -0.00001 -0.00010 -0.00006 -0.00015 2.09442 A13 2.10253 0.00000 0.00001 0.00000 0.00001 2.10254 A14 2.09460 -0.00001 -0.00010 -0.00006 -0.00016 2.09444 A15 2.08606 0.00001 0.00009 0.00006 0.00015 2.08621 A16 2.08403 -0.00001 -0.00003 -0.00003 -0.00006 2.08397 A17 2.10186 -0.00001 -0.00007 -0.00009 -0.00016 2.10170 A18 2.09729 0.00002 0.00010 0.00012 0.00022 2.09751 A19 1.94680 0.00001 0.00020 0.00011 0.00031 1.94711 A20 1.83704 0.00002 0.00003 0.00003 0.00005 1.83709 A21 1.94763 -0.00001 -0.00009 -0.00012 -0.00021 1.94742 A22 1.95913 0.00000 -0.00004 0.00012 0.00008 1.95921 A23 1.81702 0.00000 -0.00001 -0.00011 -0.00012 1.81691 A24 1.95960 0.00000 -0.00009 -0.00003 -0.00012 1.95949 A25 1.94808 -0.00002 -0.00045 -0.00015 -0.00060 1.94747 A26 1.83719 -0.00001 -0.00005 -0.00003 -0.00007 1.83712 A27 1.94734 -0.00001 0.00011 -0.00006 0.00005 1.94739 A28 1.95965 0.00000 -0.00026 -0.00001 -0.00027 1.95938 A29 1.81609 0.00002 0.00052 0.00003 0.00055 1.81664 A30 1.95891 0.00002 0.00012 0.00022 0.00034 1.95924 A31 1.72160 -0.00002 0.00003 -0.00006 -0.00003 1.72157 A32 1.90921 -0.00004 -0.00070 0.00014 -0.00056 1.90865 A33 1.90878 -0.00003 0.00010 -0.00012 -0.00001 1.90877 A34 1.90814 0.00004 0.00038 0.00004 0.00042 1.90856 A35 1.90849 0.00004 0.00028 -0.00001 0.00027 1.90876 A36 2.07467 -0.00001 -0.00008 0.00000 -0.00008 2.07459 D1 0.00031 0.00000 -0.00035 -0.00002 -0.00037 -0.00006 D2 -3.14110 0.00000 -0.00048 0.00000 -0.00047 -3.14157 D3 -3.14101 0.00000 -0.00051 -0.00010 -0.00060 3.14157 D4 0.00076 0.00000 -0.00063 -0.00008 -0.00071 0.00005 D5 -0.00014 0.00000 0.00021 -0.00002 0.00019 0.00005 D6 3.14156 0.00000 0.00019 -0.00010 0.00009 -3.14154 D7 3.14116 0.00000 0.00038 0.00007 0.00044 -3.14158 D8 -0.00033 0.00000 0.00036 -0.00001 0.00035 0.00002 D9 2.12877 0.00001 0.00029 0.00026 0.00055 2.12932 D10 -0.00018 0.00000 0.00021 0.00003 0.00024 0.00006 D11 -2.13017 0.00000 0.00035 0.00012 0.00047 -2.12970 D12 -1.01254 0.00001 0.00013 0.00018 0.00031 -1.01223 D13 -3.14149 0.00000 0.00005 -0.00005 0.00000 -3.14149 D14 1.01170 0.00000 0.00019 0.00004 0.00023 1.01193 D15 -0.00027 0.00000 0.00023 0.00003 0.00026 -0.00001 D16 3.14130 0.00000 0.00015 0.00015 0.00030 -3.14158 D17 3.14113 0.00000 0.00037 0.00001 0.00038 3.14150 D18 -0.00049 0.00000 0.00029 0.00013 0.00042 -0.00007 D19 -2.13134 0.00001 0.00131 0.00020 0.00151 -2.12983 D20 -0.00093 0.00000 0.00071 0.00008 0.00079 -0.00014 D21 2.12814 0.00001 0.00088 0.00030 0.00118 2.12932 D22 1.01044 0.00001 0.00118 0.00022 0.00140 1.01185 D23 3.14085 0.00000 0.00058 0.00010 0.00068 3.14153 D24 -1.01326 0.00001 0.00075 0.00032 0.00107 -1.01219 D25 0.00006 0.00000 0.00002 0.00000 0.00002 0.00008 D26 -3.14149 0.00000 0.00008 -0.00004 0.00003 -3.14146 D27 -3.14152 0.00000 0.00010 -0.00012 -0.00002 -3.14154 D28 0.00012 0.00000 0.00016 -0.00017 -0.00001 0.00011 D29 0.00012 0.00000 -0.00017 -0.00004 -0.00020 -0.00008 D30 -3.14159 0.00000 -0.00022 0.00014 -0.00008 3.14151 D31 -3.14152 0.00000 -0.00022 0.00001 -0.00021 3.14145 D32 -0.00004 0.00000 -0.00027 0.00018 -0.00009 -0.00013 D33 -0.00008 0.00000 0.00005 0.00005 0.00009 0.00002 D34 3.14142 0.00000 0.00007 0.00012 0.00019 -3.14158 D35 -3.14155 0.00000 0.00010 -0.00013 -0.00003 -3.14158 D36 -0.00006 0.00000 0.00012 -0.00006 0.00007 0.00001 D37 -0.00034 0.00000 0.00019 0.00002 0.00021 -0.00013 D38 -1.99182 -0.00003 -0.00002 -0.00004 -0.00007 -1.99188 D39 1.99140 0.00003 0.00055 -0.00006 0.00049 1.99189 D40 -2.12128 -0.00002 -0.00005 -0.00021 -0.00025 -2.12153 D41 2.17042 -0.00004 -0.00026 -0.00027 -0.00053 2.16990 D42 -0.12954 0.00001 0.00032 -0.00029 0.00003 -0.12951 D43 2.12189 -0.00001 0.00005 -0.00013 -0.00008 2.12181 D44 0.13041 -0.00003 -0.00016 -0.00019 -0.00035 0.13005 D45 -2.16956 0.00002 0.00041 -0.00021 0.00020 -2.16936 D46 0.00071 0.00000 -0.00050 -0.00006 -0.00055 0.00016 D47 1.99304 -0.00003 -0.00113 0.00008 -0.00105 1.99199 D48 -1.99126 0.00002 -0.00072 0.00010 -0.00062 -1.99188 D49 2.12360 -0.00002 -0.00123 -0.00027 -0.00149 2.12211 D50 -2.16725 -0.00006 -0.00186 -0.00013 -0.00199 -2.16924 D51 0.13164 0.00000 -0.00145 -0.00011 -0.00156 0.13008 D52 -2.12086 0.00001 -0.00066 -0.00009 -0.00076 -2.12162 D53 -0.12853 -0.00002 -0.00130 0.00005 -0.00125 -0.12978 D54 2.17036 0.00004 -0.00088 0.00006 -0.00082 2.16954 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002561 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.540376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225712 -0.360820 0.095501 2 6 0 -2.808328 -0.417583 0.048882 3 6 0 -2.065585 0.753488 -0.084323 4 6 0 -2.731210 1.984822 -0.171564 5 6 0 -4.125044 2.040632 -0.125632 6 6 0 -4.879703 0.866156 0.008310 7 6 0 -4.914340 -1.674894 0.239653 8 6 0 -2.218937 -1.782805 0.150922 9 1 0 -0.978416 0.715401 -0.120589 10 1 0 -2.152460 2.901882 -0.275896 11 1 0 -4.634310 3.001259 -0.193986 12 1 0 -5.966468 0.915125 0.043615 13 1 0 -5.555741 -1.702140 1.145135 14 1 0 -1.523326 -1.863862 1.011987 15 16 0 -3.609370 -2.883153 0.301530 16 8 0 -3.681675 -3.727385 -0.870710 17 8 0 -3.591153 -3.502920 1.608336 18 1 0 -5.619671 -1.860062 -0.597002 19 1 0 -1.587328 -2.021618 -0.730004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419286 0.000000 3 C 2.437246 1.393133 0.000000 4 C 2.794083 2.413730 1.402445 0.000000 5 C 2.413712 2.794104 2.428954 1.395707 0.000000 6 C 1.393117 2.437257 2.817895 2.428948 1.402443 7 C 1.490563 2.460185 3.757314 4.281201 3.815961 8 C 2.460134 1.490511 2.551791 3.815944 4.281168 9 H 3.427809 2.158924 1.088440 2.164789 3.414312 10 H 3.883495 3.399190 2.158667 1.089420 2.157642 11 H 3.399166 3.883513 3.415092 2.157647 1.089416 12 H 2.158925 3.427825 3.906326 3.414300 2.164775 13 H 2.160983 3.224924 4.441044 4.827563 4.203581 14 H 3.225209 2.161140 2.889024 4.203825 4.827856 15 S 2.604706 2.604714 3.969549 4.969121 4.969110 16 O 3.544475 3.544456 4.827875 5.832795 5.832816 17 O 3.544591 3.544575 4.827987 5.832911 5.832894 18 H 2.161112 3.225144 4.441284 4.827767 4.203750 19 H 3.225025 2.161119 2.889091 4.203794 4.827748 6 7 8 9 10 6 C 0.000000 7 C 2.551794 0.000000 8 C 3.757260 2.699021 0.000000 9 H 3.906325 4.618959 2.802435 0.000000 10 H 3.415085 5.370350 4.704560 2.486603 0.000000 11 H 2.158658 4.704558 5.370312 4.312319 2.485190 12 H 1.088440 2.802428 4.618909 4.994748 4.312302 13 H 2.888866 1.109971 3.482704 5.329021 5.899040 14 H 4.441354 3.482985 1.109900 2.869190 4.976622 15 S 3.969514 1.779513 1.779538 4.477689 5.993550 16 O 4.827894 2.639145 2.639077 5.254392 6.829311 17 O 4.827967 2.639279 2.639285 5.254504 6.829470 18 H 2.888982 1.109851 3.482864 5.329279 5.899217 19 H 4.441180 3.482738 1.109952 2.869396 4.976589 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.976368 2.869167 0.000000 14 H 5.899322 5.329354 4.037853 0.000000 15 S 5.993525 4.477649 2.427926 2.428021 0.000000 16 O 6.829357 5.254442 3.417217 3.416977 1.446410 17 O 6.829413 5.254483 2.704989 2.705190 1.446438 18 H 4.976524 2.869202 1.750448 4.401011 2.428041 19 H 5.899213 5.329147 4.400741 1.750290 2.427955 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.705114 3.417218 0.000000 19 H 2.704761 3.417222 4.037769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698679 0.709630 -0.000054 2 6 0 0.698664 -0.709656 0.000027 3 6 0 1.903570 -1.408956 0.000071 4 6 0 3.112365 -0.697856 0.000025 5 6 0 3.112363 0.697851 0.000030 6 6 0 1.903562 1.408939 -0.000021 7 6 0 -0.647541 1.349530 -0.000126 8 6 0 -0.647528 -1.349491 -0.000043 9 1 0 1.909030 -2.497382 0.000120 10 1 0 4.055817 -1.242590 -0.000067 11 1 0 4.055802 1.242599 0.000068 12 1 0 1.909034 2.497366 -0.000030 13 1 0 -0.781121 2.018776 0.875261 14 1 0 -0.781349 -2.019077 0.874956 15 16 0 -1.807505 0.000030 0.000031 16 8 0 -2.543034 -0.000095 -1.245400 17 8 0 -2.543139 0.000055 1.245433 18 1 0 -0.781238 2.018979 -0.875187 19 1 0 -0.781317 -2.018791 -0.875334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275676 0.6758275 0.5999790 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9533864746 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000032 -0.000020 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) = -0.101645160033 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044897 -0.000034534 -0.000006868 2 6 -0.000048795 -0.000002172 -0.000001687 3 6 0.000007162 0.000059828 -0.000006951 4 6 0.000038689 -0.000038962 0.000000892 5 6 -0.000038408 -0.000035038 0.000003670 6 6 -0.000008540 0.000070625 -0.000004786 7 6 0.000028532 0.000009037 0.000072847 8 6 -0.000000873 -0.000039678 -0.000002238 9 1 -0.000006045 -0.000005163 0.000000324 10 1 -0.000006769 0.000001711 0.000004074 11 1 0.000007230 0.000002819 -0.000001738 12 1 0.000005083 -0.000007438 -0.000000451 13 1 -0.000009817 -0.000003796 -0.000017380 14 1 0.000005772 0.000009216 0.000013813 15 16 0.000010799 0.000016777 -0.000011551 16 8 -0.000005598 -0.000022121 -0.000023503 17 8 -0.000003002 0.000013172 0.000003757 18 1 -0.000018269 -0.000004568 -0.000022269 19 1 -0.000002048 0.000010284 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072847 RMS 0.000023575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039318 RMS 0.000009556 Search for a local minimum. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.06D-07 DEPred=-1.54D-07 R= 1.98D+00 Trust test= 1.98D+00 RLast= 5.22D-03 DXMaxT set to 2.48D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00104 0.00757 0.01637 0.01778 0.02083 Eigenvalues --- 0.02115 0.02127 0.02181 0.02191 0.02230 Eigenvalues --- 0.02944 0.04445 0.06206 0.06697 0.07469 Eigenvalues --- 0.08308 0.08706 0.09216 0.10390 0.13095 Eigenvalues --- 0.13466 0.15326 0.15999 0.16003 0.16017 Eigenvalues --- 0.16453 0.21999 0.22411 0.23909 0.24462 Eigenvalues --- 0.25271 0.32055 0.33656 0.33665 0.33756 Eigenvalues --- 0.33804 0.34689 0.35159 0.35708 0.36450 Eigenvalues --- 0.36985 0.38219 0.40759 0.41997 0.46276 Eigenvalues --- 0.47666 0.48853 0.63334 0.65202 0.95305 Eigenvalues --- 2.06531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.89281646D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30965 -0.30711 -0.06060 0.11894 -0.06088 Iteration 1 RMS(Cart)= 0.00007967 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00003 -0.00012 -0.00002 -0.00014 2.68192 R2 2.63261 0.00003 0.00006 0.00007 0.00013 2.63274 R3 2.81676 0.00000 -0.00003 0.00002 -0.00001 2.81675 R4 2.63264 0.00002 0.00005 0.00005 0.00010 2.63274 R5 2.81666 0.00001 0.00006 0.00002 0.00008 2.81674 R6 2.65024 -0.00004 -0.00005 -0.00009 -0.00014 2.65010 R7 2.05685 -0.00001 -0.00001 -0.00001 -0.00002 2.05683 R8 2.63750 0.00002 0.00007 0.00002 0.00009 2.63759 R9 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.65023 -0.00003 -0.00006 -0.00007 -0.00013 2.65010 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05685 -0.00001 -0.00002 0.00000 -0.00002 2.05683 R13 2.09754 -0.00001 -0.00006 0.00000 -0.00005 2.09749 R14 3.36279 0.00000 -0.00003 0.00002 -0.00002 3.36277 R15 2.09731 0.00003 0.00006 0.00004 0.00011 2.09742 R16 2.09741 0.00001 0.00001 0.00003 0.00004 2.09745 R17 3.36284 -0.00001 -0.00008 0.00003 -0.00005 3.36279 R18 2.09751 0.00000 -0.00003 -0.00002 -0.00005 2.09746 R19 2.73332 0.00003 0.00004 -0.00001 0.00003 2.73335 R20 2.73337 0.00000 -0.00009 0.00005 -0.00004 2.73333 A1 2.09669 0.00000 0.00002 -0.00001 0.00001 2.09669 A2 2.01450 0.00000 0.00002 -0.00001 0.00001 2.01452 A3 2.17200 0.00000 -0.00004 0.00002 -0.00002 2.17197 A4 2.09665 0.00000 0.00003 0.00000 0.00003 2.09668 A5 2.01449 0.00000 0.00000 0.00001 0.00001 2.01451 A6 2.17204 0.00000 -0.00003 -0.00002 -0.00004 2.17200 A7 2.08397 0.00000 -0.00003 -0.00001 -0.00004 2.08393 A8 2.10168 0.00000 -0.00002 -0.00003 -0.00005 2.10163 A9 2.09753 0.00001 0.00005 0.00004 0.00009 2.09762 A10 2.10255 0.00001 0.00000 0.00002 0.00002 2.10257 A11 2.08622 0.00000 0.00003 0.00004 0.00006 2.08628 A12 2.09442 -0.00001 -0.00003 -0.00005 -0.00009 2.09434 A13 2.10254 0.00000 0.00001 0.00002 0.00003 2.10257 A14 2.09444 -0.00001 -0.00004 -0.00006 -0.00010 2.09434 A15 2.08621 0.00001 0.00003 0.00004 0.00007 2.08628 A16 2.08397 -0.00001 -0.00003 -0.00002 -0.00005 2.08393 A17 2.10170 0.00000 -0.00003 -0.00003 -0.00006 2.10164 A18 2.09751 0.00001 0.00006 0.00005 0.00011 2.09762 A19 1.94711 0.00000 0.00010 0.00004 0.00014 1.94725 A20 1.83709 0.00000 -0.00001 0.00001 0.00000 1.83709 A21 1.94742 0.00000 -0.00009 0.00000 -0.00008 1.94734 A22 1.95921 0.00001 0.00005 0.00005 0.00010 1.95932 A23 1.81691 -0.00001 0.00000 -0.00008 -0.00009 1.81682 A24 1.95949 0.00000 -0.00005 -0.00002 -0.00007 1.95942 A25 1.94747 0.00000 -0.00012 -0.00002 -0.00014 1.94733 A26 1.83712 0.00000 -0.00002 -0.00001 -0.00003 1.83709 A27 1.94739 0.00000 -0.00008 0.00000 -0.00008 1.94731 A28 1.95938 0.00001 -0.00002 0.00001 -0.00001 1.95937 A29 1.81664 0.00000 0.00011 0.00000 0.00011 1.81675 A30 1.95924 0.00000 0.00012 0.00002 0.00014 1.95938 A31 1.72157 0.00000 0.00002 -0.00001 0.00000 1.72157 A32 1.90865 0.00000 -0.00010 0.00006 -0.00004 1.90862 A33 1.90877 -0.00001 -0.00002 -0.00005 -0.00006 1.90871 A34 1.90856 0.00001 0.00011 0.00001 0.00012 1.90868 A35 1.90876 0.00000 0.00004 -0.00004 0.00000 1.90876 A36 2.07459 0.00000 -0.00004 0.00002 -0.00002 2.07457 D1 -0.00006 0.00000 0.00002 0.00001 0.00003 -0.00003 D2 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D3 3.14157 0.00000 0.00003 -0.00003 0.00000 3.14157 D4 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D5 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D6 -3.14154 0.00000 -0.00006 0.00002 -0.00004 -3.14158 D7 -3.14158 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D8 0.00002 0.00000 -0.00007 0.00006 -0.00001 0.00001 D9 2.12932 0.00000 0.00002 0.00015 0.00017 2.12949 D10 0.00006 -0.00001 -0.00010 0.00006 -0.00004 0.00003 D11 -2.12970 0.00000 0.00002 0.00007 0.00010 -2.12960 D12 -1.01223 0.00001 0.00003 0.00011 0.00014 -1.01209 D13 -3.14149 -0.00001 -0.00009 0.00002 -0.00007 -3.14156 D14 1.01193 0.00000 0.00003 0.00003 0.00007 1.01200 D15 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 D16 -3.14158 0.00000 0.00002 -0.00002 0.00000 -3.14158 D17 3.14150 0.00000 0.00004 0.00005 0.00008 3.14158 D18 -0.00007 0.00000 0.00005 -0.00001 0.00004 -0.00003 D19 -2.12983 0.00000 0.00020 0.00001 0.00021 -2.12962 D20 -0.00014 0.00000 0.00010 0.00000 0.00010 -0.00004 D21 2.12932 0.00000 0.00019 0.00002 0.00020 2.12953 D22 1.01185 0.00000 0.00017 0.00000 0.00017 1.01201 D23 3.14153 0.00000 0.00007 -0.00001 0.00006 3.14159 D24 -1.01219 0.00000 0.00016 0.00000 0.00016 -1.01203 D25 0.00008 0.00000 -0.00002 -0.00006 -0.00009 -0.00001 D26 -3.14146 0.00000 -0.00005 -0.00008 -0.00012 -3.14158 D27 -3.14154 0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D28 0.00011 0.00000 -0.00006 -0.00003 -0.00008 0.00003 D29 -0.00008 0.00000 0.00002 0.00005 0.00007 -0.00001 D30 3.14151 0.00000 0.00005 -0.00001 0.00005 3.14156 D31 3.14145 0.00000 0.00004 0.00007 0.00011 3.14156 D32 -0.00013 0.00000 0.00008 0.00001 0.00009 -0.00005 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 -3.14158 0.00000 0.00004 -0.00005 -0.00001 -3.14158 D35 -3.14158 0.00000 -0.00003 0.00005 0.00002 -3.14156 D36 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 D37 -0.00013 0.00001 0.00013 -0.00005 0.00008 -0.00005 D38 -1.99188 0.00000 0.00003 -0.00008 -0.00005 -1.99193 D39 1.99189 0.00000 0.00018 -0.00012 0.00006 1.99195 D40 -2.12153 0.00000 -0.00001 -0.00014 -0.00015 -2.12168 D41 2.16990 -0.00001 -0.00012 -0.00016 -0.00028 2.16962 D42 -0.12951 -0.00001 0.00003 -0.00020 -0.00017 -0.12968 D43 2.12181 0.00000 -0.00001 -0.00005 -0.00006 2.12174 D44 0.13005 0.00000 -0.00011 -0.00008 -0.00019 0.12986 D45 -2.16936 0.00000 0.00004 -0.00012 -0.00008 -2.16944 D46 0.00016 -0.00001 -0.00013 0.00003 -0.00010 0.00005 D47 1.99199 0.00000 -0.00020 0.00010 -0.00010 1.99189 D48 -1.99188 0.00001 -0.00014 0.00010 -0.00004 -1.99191 D49 2.12211 -0.00001 -0.00030 0.00000 -0.00030 2.12181 D50 -2.16924 -0.00001 -0.00036 0.00007 -0.00030 -2.16954 D51 0.13008 0.00000 -0.00030 0.00007 -0.00023 0.12985 D52 -2.12162 0.00000 -0.00009 0.00002 -0.00007 -2.12169 D53 -0.12978 0.00000 -0.00016 0.00009 -0.00007 -0.12985 D54 2.16954 0.00001 -0.00010 0.00009 0.00000 2.16953 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.379998D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1313 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4225 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1293 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.422 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.403 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4174 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.467 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5314 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4666 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0023 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.531 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4028 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4187 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1785 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5613 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2576 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5791 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2547 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.101 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2702 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.582 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2592 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5771 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2643 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0858 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2563 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6387 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3578 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3647 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3522 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3638 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8651 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0033 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9987 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.003 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9968 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9992 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0013 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0037 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0229 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9966 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9942 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9792 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9992 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9948 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0039 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0301 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0081 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0013 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9745 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9964 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9941 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0045 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9924 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9968 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0063 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0048 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9921 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0076 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9992 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9993 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0005 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0074 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1266 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1268 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5548 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3261 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4205 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5706 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4514 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.2952 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0089 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1325 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1261 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.588 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2884 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.453 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5596 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4361 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.3054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225712 -0.360820 0.095501 2 6 0 -2.808328 -0.417583 0.048882 3 6 0 -2.065585 0.753488 -0.084323 4 6 0 -2.731210 1.984822 -0.171564 5 6 0 -4.125044 2.040632 -0.125632 6 6 0 -4.879703 0.866156 0.008310 7 6 0 -4.914340 -1.674894 0.239653 8 6 0 -2.218937 -1.782805 0.150922 9 1 0 -0.978416 0.715401 -0.120589 10 1 0 -2.152460 2.901882 -0.275896 11 1 0 -4.634310 3.001259 -0.193986 12 1 0 -5.966468 0.915125 0.043615 13 1 0 -5.555741 -1.702140 1.145135 14 1 0 -1.523326 -1.863862 1.011987 15 16 0 -3.609370 -2.883153 0.301530 16 8 0 -3.681675 -3.727385 -0.870710 17 8 0 -3.591153 -3.502920 1.608336 18 1 0 -5.619671 -1.860062 -0.597002 19 1 0 -1.587328 -2.021618 -0.730004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419286 0.000000 3 C 2.437246 1.393133 0.000000 4 C 2.794083 2.413730 1.402445 0.000000 5 C 2.413712 2.794104 2.428954 1.395707 0.000000 6 C 1.393117 2.437257 2.817895 2.428948 1.402443 7 C 1.490563 2.460185 3.757314 4.281201 3.815961 8 C 2.460134 1.490511 2.551791 3.815944 4.281168 9 H 3.427809 2.158924 1.088440 2.164789 3.414312 10 H 3.883495 3.399190 2.158667 1.089420 2.157642 11 H 3.399166 3.883513 3.415092 2.157647 1.089416 12 H 2.158925 3.427825 3.906326 3.414300 2.164775 13 H 2.160983 3.224924 4.441044 4.827563 4.203581 14 H 3.225209 2.161140 2.889024 4.203825 4.827856 15 S 2.604706 2.604714 3.969549 4.969121 4.969110 16 O 3.544475 3.544456 4.827875 5.832795 5.832816 17 O 3.544591 3.544575 4.827987 5.832911 5.832894 18 H 2.161112 3.225144 4.441284 4.827767 4.203750 19 H 3.225025 2.161119 2.889091 4.203794 4.827748 6 7 8 9 10 6 C 0.000000 7 C 2.551794 0.000000 8 C 3.757260 2.699021 0.000000 9 H 3.906325 4.618959 2.802435 0.000000 10 H 3.415085 5.370350 4.704560 2.486603 0.000000 11 H 2.158658 4.704558 5.370312 4.312319 2.485190 12 H 1.088440 2.802428 4.618909 4.994748 4.312302 13 H 2.888866 1.109971 3.482704 5.329021 5.899040 14 H 4.441354 3.482985 1.109900 2.869190 4.976622 15 S 3.969514 1.779513 1.779538 4.477689 5.993550 16 O 4.827894 2.639145 2.639077 5.254392 6.829311 17 O 4.827967 2.639279 2.639285 5.254504 6.829470 18 H 2.888982 1.109851 3.482864 5.329279 5.899217 19 H 4.441180 3.482738 1.109952 2.869396 4.976589 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.976368 2.869167 0.000000 14 H 5.899322 5.329354 4.037853 0.000000 15 S 5.993525 4.477649 2.427926 2.428021 0.000000 16 O 6.829357 5.254442 3.417217 3.416977 1.446410 17 O 6.829413 5.254483 2.704989 2.705190 1.446438 18 H 4.976524 2.869202 1.750448 4.401011 2.428041 19 H 5.899213 5.329147 4.400741 1.750290 2.427955 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.705114 3.417218 0.000000 19 H 2.704761 3.417222 4.037769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698679 0.709630 -0.000054 2 6 0 0.698664 -0.709656 0.000027 3 6 0 1.903570 -1.408956 0.000071 4 6 0 3.112365 -0.697856 0.000025 5 6 0 3.112363 0.697851 0.000030 6 6 0 1.903562 1.408939 -0.000021 7 6 0 -0.647541 1.349530 -0.000126 8 6 0 -0.647528 -1.349491 -0.000043 9 1 0 1.909030 -2.497382 0.000120 10 1 0 4.055817 -1.242590 -0.000067 11 1 0 4.055802 1.242599 0.000068 12 1 0 1.909034 2.497366 -0.000030 13 1 0 -0.781121 2.018776 0.875261 14 1 0 -0.781349 -2.019077 0.874956 15 16 0 -1.807505 0.000030 0.000031 16 8 0 -2.543034 -0.000095 -1.245400 17 8 0 -2.543139 0.000055 1.245433 18 1 0 -0.781238 2.018979 -0.875187 19 1 0 -0.781317 -2.018791 -0.875334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275676 0.6758275 0.5999790 ********************************************************************** 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 -- -1.17794 -1.11935 -1.04471 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91463 -0.89283 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59575 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43303 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13357 0.13875 0.14557 Alpha virt. eigenvalues -- 0.15940 0.16283 0.16478 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956921 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169673 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 4.797098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842473 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555588 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924188 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924173 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772880 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772863 Mulliken charges: 1 1 C 0.043029 2 C 0.043079 3 C -0.169684 4 C -0.137200 5 C -0.137215 6 C -0.169673 7 C -0.797098 8 C -0.797125 9 H 0.157527 10 H 0.151145 11 H 0.151145 12 H 0.157527 13 H 0.227122 14 H 0.227112 15 S 2.444412 16 O -0.924188 17 O -0.924173 18 H 0.227120 19 H 0.227137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043029 2 C 0.043079 3 C -0.012157 4 C 0.013945 5 C 0.013931 6 C -0.012146 7 C -0.342856 8 C -0.342876 15 S 2.444412 16 O -0.924188 17 O -0.924173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5819 Y= 0.0002 Z= 0.0006 Tot= 5.5819 N-N= 3.409533864746D+02 E-N=-6.097486488537D+02 KE=-3.445636864020D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|HJK114|22-Nov-20 16|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-4.2257123076,-0.3608199908,0.0955014364| C,-2.8083283532,-0.4175832321,0.0488817255|C,-2.0655847765,0.753487972 ,-0.0843229365|C,-2.7312098895,1.9848218805,-0.171563944|C,-4.12504406 72,2.0406323086,-0.1256324117|C,-4.8797026003,0.8661558361,0.008310075 1|C,-4.9143401909,-1.6748942433,0.2396532755|C,-2.2189374296,-1.782804 7544,0.1509222584|H,-0.9784164418,0.7154012849,-0.1205889671|H,-2.1524 596106,2.9018818944,-0.2758964808|H,-4.6343104933,3.0012588484,-0.1939 860236|H,-5.9664675663,0.9151247842,0.0436148961|H,-5.555741247,-1.702 1401252,1.1451354983|H,-1.523326103,-1.8638619615,1.0119868211|S,-3.60 93704342,-2.8831534278,0.3015298511|O,-3.6816748894,-3.7273850649,-0.8 707098589|O,-3.591153286,-3.5029197906,1.6083359226|H,-5.6196705137,-1 .8600616626,-0.597001615|H,-1.5873275099,-2.0216178956,-0.7300040027|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.579e-009|RMSF= 2.357e-005|Dipole=0.0808263,2.1854086,-0.2006986|PG=C01 [X(C8H8O2S1)]| |@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:52:15 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2257123076,-0.3608199908,0.0955014364 C,0,-2.8083283532,-0.4175832321,0.0488817255 C,0,-2.0655847765,0.753487972,-0.0843229365 C,0,-2.7312098895,1.9848218805,-0.171563944 C,0,-4.1250440672,2.0406323086,-0.1256324117 C,0,-4.8797026003,0.8661558361,0.0083100751 C,0,-4.9143401909,-1.6748942433,0.2396532755 C,0,-2.2189374296,-1.7828047544,0.1509222584 H,0,-0.9784164418,0.7154012849,-0.1205889671 H,0,-2.1524596106,2.9018818944,-0.2758964808 H,0,-4.6343104933,3.0012588484,-0.1939860236 H,0,-5.9664675663,0.9151247842,0.0436148961 H,0,-5.555741247,-1.7021401252,1.1451354983 H,0,-1.523326103,-1.8638619615,1.0119868211 S,0,-3.6093704342,-2.8831534278,0.3015298511 O,0,-3.6816748894,-3.7273850649,-0.8707098589 O,0,-3.591153286,-3.5029197906,1.6083359226 H,0,-5.6196705137,-1.8600616626,-0.597001615 H,0,-1.5873275099,-2.0216178956,-0.7300040027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1313 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4225 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1293 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.422 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.403 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4174 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1797 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.467 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5314 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0016 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4666 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0023 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.531 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4028 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4187 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1785 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5613 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2576 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5791 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2547 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.101 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2702 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.582 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2592 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5771 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2643 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0858 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2563 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6387 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3578 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3647 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3522 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3638 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8651 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0033 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9987 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.003 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9968 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9992 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.001 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0013 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0037 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0229 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9966 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9942 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9792 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0005 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9992 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9948 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0039 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0301 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0081 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0013 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9745 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9964 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9941 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0045 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9924 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9968 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0063 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0048 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9921 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0076 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9992 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9993 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.0074 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1266 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1268 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5548 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.3261 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4205 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5706 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.4514 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.2952 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.0089 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1325 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1261 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.588 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2884 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.453 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5596 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.4361 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.3054 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 -4.225712 -0.360820 0.095501 2 6 0 -2.808328 -0.417583 0.048882 3 6 0 -2.065585 0.753488 -0.084323 4 6 0 -2.731210 1.984822 -0.171564 5 6 0 -4.125044 2.040632 -0.125632 6 6 0 -4.879703 0.866156 0.008310 7 6 0 -4.914340 -1.674894 0.239653 8 6 0 -2.218937 -1.782805 0.150922 9 1 0 -0.978416 0.715401 -0.120589 10 1 0 -2.152460 2.901882 -0.275896 11 1 0 -4.634310 3.001259 -0.193986 12 1 0 -5.966468 0.915125 0.043615 13 1 0 -5.555741 -1.702140 1.145135 14 1 0 -1.523326 -1.863862 1.011987 15 16 0 -3.609370 -2.883153 0.301530 16 8 0 -3.681675 -3.727385 -0.870710 17 8 0 -3.591153 -3.502920 1.608336 18 1 0 -5.619671 -1.860062 -0.597002 19 1 0 -1.587328 -2.021618 -0.730004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419286 0.000000 3 C 2.437246 1.393133 0.000000 4 C 2.794083 2.413730 1.402445 0.000000 5 C 2.413712 2.794104 2.428954 1.395707 0.000000 6 C 1.393117 2.437257 2.817895 2.428948 1.402443 7 C 1.490563 2.460185 3.757314 4.281201 3.815961 8 C 2.460134 1.490511 2.551791 3.815944 4.281168 9 H 3.427809 2.158924 1.088440 2.164789 3.414312 10 H 3.883495 3.399190 2.158667 1.089420 2.157642 11 H 3.399166 3.883513 3.415092 2.157647 1.089416 12 H 2.158925 3.427825 3.906326 3.414300 2.164775 13 H 2.160983 3.224924 4.441044 4.827563 4.203581 14 H 3.225209 2.161140 2.889024 4.203825 4.827856 15 S 2.604706 2.604714 3.969549 4.969121 4.969110 16 O 3.544475 3.544456 4.827875 5.832795 5.832816 17 O 3.544591 3.544575 4.827987 5.832911 5.832894 18 H 2.161112 3.225144 4.441284 4.827767 4.203750 19 H 3.225025 2.161119 2.889091 4.203794 4.827748 6 7 8 9 10 6 C 0.000000 7 C 2.551794 0.000000 8 C 3.757260 2.699021 0.000000 9 H 3.906325 4.618959 2.802435 0.000000 10 H 3.415085 5.370350 4.704560 2.486603 0.000000 11 H 2.158658 4.704558 5.370312 4.312319 2.485190 12 H 1.088440 2.802428 4.618909 4.994748 4.312302 13 H 2.888866 1.109971 3.482704 5.329021 5.899040 14 H 4.441354 3.482985 1.109900 2.869190 4.976622 15 S 3.969514 1.779513 1.779538 4.477689 5.993550 16 O 4.827894 2.639145 2.639077 5.254392 6.829311 17 O 4.827967 2.639279 2.639285 5.254504 6.829470 18 H 2.888982 1.109851 3.482864 5.329279 5.899217 19 H 4.441180 3.482738 1.109952 2.869396 4.976589 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.976368 2.869167 0.000000 14 H 5.899322 5.329354 4.037853 0.000000 15 S 5.993525 4.477649 2.427926 2.428021 0.000000 16 O 6.829357 5.254442 3.417217 3.416977 1.446410 17 O 6.829413 5.254483 2.704989 2.705190 1.446438 18 H 4.976524 2.869202 1.750448 4.401011 2.428041 19 H 5.899213 5.329147 4.400741 1.750290 2.427955 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.705114 3.417218 0.000000 19 H 2.704761 3.417222 4.037769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698679 0.709630 -0.000054 2 6 0 0.698664 -0.709656 0.000027 3 6 0 1.903570 -1.408956 0.000071 4 6 0 3.112365 -0.697856 0.000025 5 6 0 3.112363 0.697851 0.000030 6 6 0 1.903562 1.408939 -0.000021 7 6 0 -0.647541 1.349530 -0.000126 8 6 0 -0.647528 -1.349491 -0.000043 9 1 0 1.909030 -2.497382 0.000120 10 1 0 4.055817 -1.242590 -0.000067 11 1 0 4.055802 1.242599 0.000068 12 1 0 1.909034 2.497366 -0.000030 13 1 0 -0.781121 2.018776 0.875261 14 1 0 -0.781349 -2.019077 0.874956 15 16 0 -1.807505 0.000030 0.000031 16 8 0 -2.543034 -0.000095 -1.245400 17 8 0 -2.543139 0.000055 1.245433 18 1 0 -0.781238 2.018979 -0.875187 19 1 0 -0.781317 -2.018791 -0.875334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275676 0.6758275 0.5999790 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9533864746 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\EX3-Chelotropicproduct-optimisemin.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) = -0.101645160034 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17794 -1.11935 -1.04471 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91463 -0.89283 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59575 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43303 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09668 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13357 0.13875 0.14557 Alpha virt. eigenvalues -- 0.15940 0.16283 0.16478 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956921 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169673 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 4.797098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842473 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555588 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924188 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924173 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772880 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772863 Mulliken charges: 1 1 C 0.043029 2 C 0.043079 3 C -0.169684 4 C -0.137200 5 C -0.137215 6 C -0.169673 7 C -0.797098 8 C -0.797125 9 H 0.157527 10 H 0.151145 11 H 0.151145 12 H 0.157527 13 H 0.227122 14 H 0.227112 15 S 2.444412 16 O -0.924188 17 O -0.924173 18 H 0.227120 19 H 0.227137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043029 2 C 0.043079 3 C -0.012157 4 C 0.013945 5 C 0.013931 6 C -0.012146 7 C -0.342856 8 C -0.342876 15 S 2.444412 16 O -0.924188 17 O -0.924173 APT charges: 1 1 C 0.135125 2 C 0.135188 3 C -0.190138 4 C -0.187324 5 C -0.187379 6 C -0.190105 7 C -1.152549 8 C -1.152601 9 H 0.187811 10 H 0.190317 11 H 0.190320 12 H 0.187812 13 H 0.271810 14 H 0.271830 15 S 3.461577 16 O -1.257638 17 O -1.257646 18 H 0.271838 19 H 0.271837 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135125 2 C 0.135188 3 C -0.002327 4 C 0.002993 5 C 0.002940 6 C -0.002293 7 C -0.608902 8 C -0.608934 15 S 3.461577 16 O -1.257638 17 O -1.257646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5819 Y= 0.0002 Z= 0.0006 Tot= 5.5819 N-N= 3.409533864746D+02 E-N=-6.097486488645D+02 KE=-3.445636863738D+01 Exact polarizability: 112.854 0.002 89.450 -0.001 0.001 42.431 Approx polarizability: 83.517 0.001 79.037 -0.001 0.000 32.955 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 --- -3.0863 -1.3580 -0.1300 -0.0094 0.3293 1.2837 Low frequencies --- 51.5137 127.7906 230.4598 Diagonal vibrational polarizability: 47.8238961 41.0270545 109.0337562 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5137 127.7906 230.4598 Red. masses -- 5.0455 3.8451 3.5019 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7811 0.0000 12.2129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 14 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 18 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 19 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.3625 298.7397 299.2881 Red. masses -- 3.2579 10.8266 5.8770 Frc consts -- 0.1331 0.5693 0.3102 IR Inten -- 0.0000 13.1183 20.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 10 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 13 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 14 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.8838 403.9406 450.0050 Red. masses -- 2.6821 2.5579 6.7347 Frc consts -- 0.1668 0.2459 0.8035 IR Inten -- 7.9672 14.2523 151.1920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 14 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9928 495.8768 535.1827 Red. masses -- 2.3523 12.6020 6.0896 Frc consts -- 0.2869 1.8257 1.0276 IR Inten -- 0.0000 151.6570 0.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 14 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 19 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9393 637.9459 796.5550 Red. masses -- 6.5185 2.5558 1.1837 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9954 0.0000 43.6994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 14 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 15 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 18 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 19 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.8944 824.5979 850.0545 Red. masses -- 4.5351 5.8586 6.3760 Frc consts -- 1.7011 2.3471 2.7145 IR Inten -- 38.4390 12.0382 198.6617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 14 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 16 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 17 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 19 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6185 885.0186 900.1720 Red. masses -- 1.4870 2.9399 1.8410 Frc consts -- 0.6702 1.3567 0.8789 IR Inten -- 0.0000 11.7778 61.7650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 14 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 19 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2332 956.4890 983.6307 Red. masses -- 1.4434 1.4839 1.6450 Frc consts -- 0.7092 0.7998 0.9378 IR Inten -- 0.0000 1.9729 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 14 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4959 1036.0527 1052.3901 Red. masses -- 15.6113 1.2136 1.1908 Frc consts -- 9.7296 0.7675 0.7771 IR Inten -- 438.6303 93.1622 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 0.11 -0.07 0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 14 1 0.12 0.07 0.05 0.48 0.00 0.05 0.49 -0.02 0.04 15 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 -0.07 -0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 19 1 0.11 0.07 -0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.3892 1136.8717 1146.4394 Red. masses -- 3.4497 1.4856 1.5242 Frc consts -- 2.3549 1.1313 1.1803 IR Inten -- 76.7183 16.3032 7.7196 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 14 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7446 1204.2179 1209.0965 Red. masses -- 6.3973 1.1304 1.1624 Frc consts -- 5.2994 0.9658 1.0012 IR Inten -- 627.7154 130.6839 29.9104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 12 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 13 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 14 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.34 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 19 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.34 0.27 34 35 36 A A A Frequencies -- 1219.2236 1232.4658 1246.3819 Red. masses -- 1.1973 1.2294 1.3696 Frc consts -- 1.0486 1.1003 1.2536 IR Inten -- 55.8419 119.0003 292.6365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 10 1 -0.14 -0.22 0.00 0.25 0.44 0.00 -0.20 -0.26 0.00 11 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.20 0.26 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 13 1 0.39 -0.15 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 14 1 -0.40 -0.14 -0.18 -0.14 -0.16 -0.16 -0.39 -0.09 -0.15 15 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 16 8 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 0.39 -0.15 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.15 19 1 -0.40 -0.14 0.18 -0.14 -0.16 0.16 -0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.1213 1288.6321 1374.4317 Red. masses -- 1.9387 1.5780 3.9671 Frc consts -- 1.8023 1.5439 4.4154 IR Inten -- 51.9009 0.2404 58.0118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 14 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 19 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1498.2304 1519.1334 1642.1329 Red. masses -- 5.1496 5.5972 10.3432 Frc consts -- 6.8105 7.6105 16.4331 IR Inten -- 6.1963 78.3804 0.7660 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.08 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.08 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 14 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 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 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 19 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.1272 2657.9151 2659.2217 Red. masses -- 11.3495 1.0841 1.0854 Frc consts -- 18.4293 4.5122 4.5220 IR Inten -- 2.6668 0.3591 325.9097 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 -0.03 -0.06 0.31 0.36 0.07 -0.33 -0.39 14 1 -0.03 0.02 0.03 0.07 0.33 -0.39 0.07 0.31 -0.36 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.03 0.02 0.03 0.06 -0.31 0.36 -0.07 0.33 -0.39 19 1 -0.03 0.02 -0.03 -0.07 -0.33 -0.39 -0.07 -0.31 -0.36 46 47 48 A A A Frequencies -- 2740.1147 2745.4700 2747.1959 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6443 4.6771 4.7537 IR Inten -- 265.9242 24.1330 4.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 8 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 1 0.06 -0.03 0.00 -0.01 0.01 0.00 0.55 -0.32 0.00 11 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 -0.01 0.05 0.06 14 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 0.01 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.29 0.39 -0.06 0.29 -0.38 -0.01 0.05 -0.06 19 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 0.01 0.05 0.06 49 50 51 A A A Frequencies -- 2753.8162 2758.2717 2767.5365 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8063 4.8660 IR Inten -- 88.5998 331.4391 81.7445 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 14 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 714.022932670.417073008.00717 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52757 0.67583 0.59998 Zero-point vibrational energy 357595.5 (Joules/Mol) 85.46738 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.12 183.86 331.58 378.92 429.82 (Kelvin) 430.61 467.43 581.18 647.46 654.63 713.46 770.01 844.47 917.86 1146.06 1147.99 1186.41 1223.04 1258.38 1273.34 1295.15 1313.94 1376.17 1415.22 1479.77 1490.65 1514.15 1548.68 1635.70 1649.47 1706.02 1732.60 1739.62 1754.19 1773.24 1793.26 1807.28 1854.05 1977.50 2155.62 2185.69 2362.66 2388.55 3824.14 3826.02 3942.41 3950.11 3952.60 3962.12 3968.53 3981.86 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101642 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.734 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.340 Vibration 1 0.596 1.977 4.758 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177087D-46 -46.751813 -107.650027 Total V=0 0.787299D+16 15.896140 36.602215 Vib (Bot) 0.241291D-60 -60.617458 -139.576856 Vib (Bot) 1 0.401237D+01 0.603401 1.389382 Vib (Bot) 2 0.159618D+01 0.203083 0.467616 Vib (Bot) 3 0.854460D+00 -0.068308 -0.157285 Vib (Bot) 4 0.736281D+00 -0.132956 -0.306143 Vib (Bot) 5 0.637048D+00 -0.195828 -0.450911 Vib (Bot) 6 0.635685D+00 -0.196758 -0.453052 Vib (Bot) 7 0.576916D+00 -0.238887 -0.550058 Vib (Bot) 8 0.439968D+00 -0.356579 -0.821054 Vib (Bot) 9 0.381077D+00 -0.418987 -0.964753 Vib (Bot) 10 0.375370D+00 -0.425541 -0.979843 Vib (Bot) 11 0.332650D+00 -0.478012 -1.100663 Vib (Bot) 12 0.297386D+00 -0.526680 -1.212725 Vib (Bot) 13 0.257815D+00 -0.588692 -1.355512 Vib (V=0) 0.107274D+03 2.030494 4.675386 Vib (V=0) 1 0.454340D+01 0.657381 1.513677 Vib (V=0) 2 0.217266D+01 0.336993 0.775954 Vib (V=0) 3 0.149000D+01 0.173187 0.398777 Vib (V=0) 4 0.139001D+01 0.143017 0.329308 Vib (V=0) 5 0.130983D+01 0.117216 0.269900 Vib (V=0) 6 0.130876D+01 0.116861 0.269081 Vib (V=0) 7 0.126343D+01 0.101553 0.233834 Vib (V=0) 8 0.116601D+01 0.066703 0.153589 Vib (V=0) 9 0.112867D+01 0.052565 0.121036 Vib (V=0) 10 0.112522D+01 0.051238 0.117980 Vib (V=0) 11 0.110055D+01 0.041608 0.095807 Vib (V=0) 12 0.108175D+01 0.034129 0.078584 Vib (V=0) 13 0.106256D+01 0.026352 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044896 -0.000034534 -0.000006868 2 6 -0.000048795 -0.000002172 -0.000001686 3 6 0.000007162 0.000059828 -0.000006950 4 6 0.000038689 -0.000038962 0.000000892 5 6 -0.000038408 -0.000035038 0.000003670 6 6 -0.000008540 0.000070625 -0.000004786 7 6 0.000028533 0.000009037 0.000072847 8 6 -0.000000874 -0.000039678 -0.000002238 9 1 -0.000006045 -0.000005163 0.000000324 10 1 -0.000006769 0.000001711 0.000004074 11 1 0.000007230 0.000002819 -0.000001738 12 1 0.000005083 -0.000007438 -0.000000451 13 1 -0.000009817 -0.000003796 -0.000017380 14 1 0.000005772 0.000009216 0.000013813 15 16 0.000010799 0.000016777 -0.000011551 16 8 -0.000005598 -0.000022121 -0.000023503 17 8 -0.000003002 0.000013172 0.000003756 18 1 -0.000018269 -0.000004568 -0.000022269 19 1 -0.000002048 0.000010284 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072847 RMS 0.000023574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039318 RMS 0.000009556 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06201 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15466 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24285 0.25034 Eigenvalues --- 0.25135 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28532 0.36963 0.39096 0.46348 Eigenvalues --- 0.46725 0.51611 0.52347 0.53765 0.54488 Eigenvalues --- 0.68760 Angle between quadratic step and forces= 52.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009921 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00003 0.00000 -0.00019 -0.00019 2.68187 R2 2.63261 0.00003 0.00000 0.00019 0.00019 2.63280 R3 2.81676 0.00000 0.00000 -0.00002 -0.00002 2.81674 R4 2.63264 0.00002 0.00000 0.00016 0.00016 2.63280 R5 2.81666 0.00001 0.00000 0.00008 0.00008 2.81674 R6 2.65024 -0.00004 0.00000 -0.00020 -0.00020 2.65004 R7 2.05685 -0.00001 0.00000 -0.00002 -0.00002 2.05683 R8 2.63750 0.00002 0.00000 0.00016 0.00016 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65023 -0.00003 0.00000 -0.00020 -0.00020 2.65004 R11 2.05870 0.00000 0.00000 0.00001 0.00001 2.05870 R12 2.05685 -0.00001 0.00000 -0.00003 -0.00003 2.05683 R13 2.09754 -0.00001 0.00000 -0.00007 -0.00007 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09731 0.00003 0.00000 0.00016 0.00016 2.09747 R16 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R17 3.36284 -0.00001 0.00000 -0.00006 -0.00006 3.36278 R18 2.09751 0.00000 0.00000 -0.00004 -0.00004 2.09747 R19 2.73332 0.00003 0.00000 0.00006 0.00006 2.73338 R20 2.73337 0.00000 0.00000 0.00000 0.00000 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01450 0.00000 0.00000 0.00002 0.00002 2.01453 A3 2.17200 0.00000 0.00000 -0.00003 -0.00003 2.17197 A4 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 A5 2.01449 0.00000 0.00000 0.00003 0.00003 2.01453 A6 2.17204 0.00000 0.00000 -0.00007 -0.00007 2.17197 A7 2.08397 0.00000 0.00000 -0.00005 -0.00005 2.08393 A8 2.10168 0.00000 0.00000 -0.00009 -0.00009 2.10158 A9 2.09753 0.00001 0.00000 0.00014 0.00014 2.09768 A10 2.10255 0.00001 0.00000 0.00002 0.00002 2.10257 A11 2.08622 0.00000 0.00000 0.00012 0.00012 2.08634 A12 2.09442 -0.00001 0.00000 -0.00015 -0.00015 2.09428 A13 2.10254 0.00000 0.00000 0.00003 0.00003 2.10257 A14 2.09444 -0.00001 0.00000 -0.00016 -0.00016 2.09428 A15 2.08621 0.00001 0.00000 0.00013 0.00013 2.08634 A16 2.08397 -0.00001 0.00000 -0.00005 -0.00005 2.08393 A17 2.10170 0.00000 0.00000 -0.00012 -0.00012 2.10158 A18 2.09751 0.00001 0.00000 0.00016 0.00016 2.09768 A19 1.94711 0.00000 0.00000 0.00021 0.00021 1.94732 A20 1.83709 0.00000 0.00000 -0.00002 -0.00002 1.83707 A21 1.94742 0.00000 0.00000 -0.00010 -0.00010 1.94732 A22 1.95921 0.00001 0.00000 0.00018 0.00018 1.95940 A23 1.81691 -0.00001 0.00000 -0.00017 -0.00017 1.81673 A24 1.95949 0.00000 0.00000 -0.00009 -0.00009 1.95940 A25 1.94747 0.00000 0.00000 -0.00015 -0.00015 1.94732 A26 1.83712 0.00000 0.00000 -0.00004 -0.00004 1.83707 A27 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95938 0.00001 0.00000 0.00001 0.00001 1.95940 A29 1.81664 0.00000 0.00000 0.00010 0.00010 1.81673 A30 1.95924 0.00000 0.00000 0.00015 0.00015 1.95940 A31 1.72157 0.00000 0.00000 0.00001 0.00001 1.72158 A32 1.90865 0.00000 0.00000 0.00002 0.00002 1.90867 A33 1.90877 -0.00001 0.00000 -0.00010 -0.00010 1.90867 A34 1.90856 0.00001 0.00000 0.00012 0.00012 1.90867 A35 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A36 2.07459 0.00000 0.00000 0.00004 0.00004 2.07463 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D6 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 2.12932 0.00000 0.00000 0.00026 0.00026 2.12959 D10 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 D11 -2.12970 0.00000 0.00000 0.00011 0.00011 -2.12959 D12 -1.01223 0.00001 0.00000 0.00023 0.00023 -1.01201 D13 -3.14149 -0.00001 0.00000 -0.00010 -0.00010 3.14159 D14 1.01193 0.00000 0.00000 0.00008 0.00008 1.01201 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D17 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D18 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D19 -2.12983 0.00000 0.00000 0.00024 0.00024 -2.12959 D20 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D21 2.12932 0.00000 0.00000 0.00026 0.00026 2.12959 D22 1.01185 0.00000 0.00000 0.00016 0.00016 1.01201 D23 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D24 -1.01219 0.00000 0.00000 0.00018 0.00018 -1.01201 D25 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D26 -3.14146 0.00000 0.00000 -0.00013 -0.00013 -3.14159 D27 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D28 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D32 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D35 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -0.00013 0.00001 0.00000 0.00013 0.00013 0.00000 D38 -1.99188 0.00000 0.00000 -0.00001 -0.00001 -1.99189 D39 1.99189 0.00000 0.00000 0.00000 0.00000 1.99189 D40 -2.12153 0.00000 0.00000 -0.00022 -0.00022 -2.12175 D41 2.16990 -0.00001 0.00000 -0.00035 -0.00035 2.16954 D42 -0.12951 -0.00001 0.00000 -0.00034 -0.00034 -0.12985 D43 2.12181 0.00000 0.00000 -0.00006 -0.00006 2.12175 D44 0.13005 0.00000 0.00000 -0.00020 -0.00020 0.12985 D45 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D46 0.00016 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D47 1.99199 0.00000 0.00000 -0.00009 -0.00009 1.99189 D48 -1.99188 0.00001 0.00000 -0.00002 -0.00002 -1.99189 D49 2.12211 -0.00001 0.00000 -0.00036 -0.00036 2.12175 D50 -2.16924 -0.00001 0.00000 -0.00030 -0.00030 -2.16954 D51 0.13008 0.00000 0.00000 -0.00023 -0.00023 0.12985 D52 -2.12162 0.00000 0.00000 -0.00013 -0.00013 -2.12175 D53 -0.12978 0.00000 0.00000 -0.00007 -0.00007 -0.12985 D54 2.16954 0.00001 0.00000 0.00001 0.00001 2.16954 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-4.156103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1313 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4225 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1293 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.422 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.403 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4174 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.467 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5314 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4666 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0023 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.531 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4028 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4187 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1785 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5613 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2576 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5791 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2547 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.101 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2702 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.582 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2592 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5771 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2643 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0858 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2563 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6387 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3578 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3647 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3522 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3638 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8651 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0033 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9987 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.003 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9968 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0008 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0013 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0037 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0229 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9966 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 180.0058 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9792 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9992 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0052 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0039 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0301 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0081 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0013 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9745 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0036 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9941 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0045 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9924 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9968 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0063 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0048 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9921 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0076 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9992 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9993 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0005 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0074 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1266 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1268 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5548 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3261 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4205 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5706 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4514 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.2952 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0089 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1325 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1261 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.588 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2884 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.453 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5596 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4361 -DE/DX = 0.0 ! ! 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:52:18 2016.