Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_p m6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- ex3 DA pdt pm6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.97653 -1.13176 -0.00227 C -1.65038 -1.55049 -0.00221 C -0.58773 -0.61727 0.00109 C -0.89299 0.75011 0.00732 C -2.23963 1.16609 0.00327 C -3.27564 0.23768 -0.00102 H 0.92513 -1.85527 -0.86495 H -3.78186 -1.86446 -0.00349 H -1.42402 -2.6161 -0.00438 C 0.78404 -1.17798 0.00032 C 0.13898 1.83653 0.02665 H -2.47229 2.23066 0.00446 H -4.31152 0.57013 -0.00305 H 0.05853 2.45306 0.94441 O 1.4955 1.38703 -0.00553 O 3.29709 -0.97176 0.05444 S 2.24247 0.00074 -0.0401 H 0.04778 2.49631 -0.86217 H 0.93736 -1.82581 0.88665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4143 estimate D2E/DX2 ! ! R5 R(2,9) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.401 estimate D2E/DX2 ! ! R7 R(3,10) 1.4819 estimate D2E/DX2 ! ! R8 R(4,5) 1.4094 estimate D2E/DX2 ! ! R9 R(4,11) 1.4986 estimate D2E/DX2 ! ! R10 R(5,6) 1.3911 estimate D2E/DX2 ! ! R11 R(5,12) 1.0897 estimate D2E/DX2 ! ! R12 R(6,13) 1.0879 estimate D2E/DX2 ! ! R13 R(7,10) 1.1078 estimate D2E/DX2 ! ! R14 R(10,17) 1.8756 estimate D2E/DX2 ! ! R15 R(10,19) 1.1085 estimate D2E/DX2 ! ! R16 R(11,14) 1.1085 estimate D2E/DX2 ! ! R17 R(11,15) 1.4294 estimate D2E/DX2 ! ! R18 R(11,18) 1.1107 estimate D2E/DX2 ! ! R19 R(15,17) 1.5751 estimate D2E/DX2 ! ! R20 R(16,17) 1.4377 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8446 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1797 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9757 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1863 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.516 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.2977 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7054 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.4776 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.8169 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7499 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.8881 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.361 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9691 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4944 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5439 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1138 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3423 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.4634 estimate D2E/DX2 ! ! A20 A(3,10,17) 118.8154 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.4098 estimate D2E/DX2 ! ! A22 A(7,10,17) 105.5655 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.4543 estimate D2E/DX2 ! ! A24 A(17,10,19) 106.0784 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3406 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.1666 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.3329 estimate D2E/DX2 ! ! A28 A(14,11,15) 105.2129 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0375 estimate D2E/DX2 ! ! A30 A(15,11,18) 104.2832 estimate D2E/DX2 ! ! A31 A(11,15,17) 136.6618 estimate D2E/DX2 ! ! A32 A(10,17,15) 100.5959 estimate D2E/DX2 ! ! A33 A(10,17,16) 98.2717 estimate D2E/DX2 ! ! A34 A(15,17,16) 160.3537 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0945 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9279 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9184 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0592 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.142 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8791 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.871 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1391 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.978 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8385 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0443 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.3223 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2934 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.8054 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.5788 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 56.291 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 178.4429 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -58.7404 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -123.8342 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -1.6823 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 121.1344 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.2804 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7777 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.3636 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.5783 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -117.6966 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 1.9627 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 120.3962 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 61.9311 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -178.4096 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -59.9761 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0447 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9343 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.9866 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0077 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 2.1564 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 176.654 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 126.7285 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -58.7739 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -122.7875 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 51.7101 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -0.9575 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 122.0295 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -123.2592 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -0.9454 estimate D2E/DX2 ! ! D47 D(11,15,17,16) -164.5519 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976530 -1.131755 -0.002269 2 6 0 -1.650376 -1.550494 -0.002209 3 6 0 -0.587730 -0.617270 0.001090 4 6 0 -0.892992 0.750105 0.007317 5 6 0 -2.239625 1.166093 0.003265 6 6 0 -3.275638 0.237682 -0.001022 7 1 0 0.925127 -1.855265 -0.864951 8 1 0 -3.781860 -1.864461 -0.003494 9 1 0 -1.424024 -2.616102 -0.004375 10 6 0 0.784038 -1.177983 0.000317 11 6 0 0.138982 1.836534 0.026652 12 1 0 -2.472290 2.230663 0.004456 13 1 0 -4.311521 0.570130 -0.003050 14 1 0 0.058529 2.453061 0.944412 15 8 0 1.495495 1.387031 -0.005527 16 8 0 3.297085 -0.971763 0.054444 17 16 0 2.242468 0.000741 -0.040104 18 1 0 0.047777 2.496313 -0.862171 19 1 0 0.937356 -1.825806 0.886654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390693 0.000000 3 C 2.443578 1.414261 0.000000 4 C 2.807600 2.422081 1.401049 0.000000 5 C 2.413124 2.779764 2.430873 1.409426 0.000000 6 C 1.401722 2.416413 2.820602 2.437139 1.391146 7 H 4.060864 2.733208 2.138082 3.294596 4.460724 8 H 1.088768 2.154484 3.428990 3.896361 3.400411 9 H 2.147921 1.089385 2.166736 3.407856 3.869142 10 C 3.760853 2.462751 1.481940 2.555387 3.825864 11 C 4.303254 3.830743 2.559281 1.498557 2.471398 12 H 3.400023 3.869462 3.415011 2.164773 1.089699 13 H 2.163010 3.402755 3.908523 3.423279 2.155914 14 H 4.791523 4.454762 3.276345 2.164162 2.797062 15 O 5.132573 4.304134 2.890864 2.471985 3.741659 16 O 6.275911 4.981517 3.901320 4.530320 5.935335 17 S 5.340592 4.190704 2.897181 3.224113 4.631316 18 H 4.800911 4.472125 3.292945 2.165710 2.784003 19 H 4.073131 2.749951 2.137913 3.280050 4.452532 6 7 8 9 10 6 C 0.000000 7 H 4.772130 0.000000 8 H 2.162238 4.785177 0.000000 9 H 3.401848 2.614952 2.474744 0.000000 10 C 4.299428 1.107838 4.617217 2.635099 0.000000 11 C 3.770507 3.878448 5.391778 4.719101 3.082873 12 H 2.148807 5.384526 4.299428 4.958838 4.714081 13 H 1.087924 5.835058 2.491541 4.299967 5.387080 14 H 4.113201 4.752521 5.855605 5.366058 3.821277 15 O 4.907620 3.402413 6.198603 4.954661 2.661861 16 O 6.683302 2.692963 7.135246 4.999618 2.522075 17 S 5.523329 2.420851 6.306572 4.504698 1.875644 18 H 4.109511 4.439142 5.866839 5.388766 3.845311 19 H 4.774439 1.751895 4.802589 2.644734 1.108501 11 12 13 14 15 11 C 0.000000 12 H 2.640941 0.000000 13 H 4.627271 2.477942 0.000000 14 H 1.108540 2.708879 4.851850 0.000000 15 O 1.429411 4.056493 5.864194 2.025753 0.000000 16 O 4.226218 6.598766 7.763480 4.796843 2.968709 17 S 2.792713 5.215696 6.578780 3.428226 1.575108 18 H 1.110690 2.678124 4.842701 1.807133 2.015002 19 H 3.845743 5.372048 5.838047 4.368567 3.380803 16 17 18 19 16 O 0.000000 17 S 1.437679 0.000000 18 H 4.840014 3.423499 0.000000 19 H 2.643915 2.428677 4.746625 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976530 -1.131757 -0.002010 2 6 0 -1.650376 -1.550496 -0.001763 3 6 0 -0.587730 -0.617270 0.000950 4 6 0 -0.892992 0.750109 0.006397 5 6 0 -2.239625 1.166094 0.002161 6 6 0 -3.275638 0.237680 -0.001544 7 1 0 0.925091 -1.855766 -0.864437 8 1 0 -3.781860 -1.864464 -0.002776 9 1 0 -1.424024 -2.616105 -0.003321 10 6 0 0.784038 -1.177983 0.000444 11 6 0 0.138983 1.836549 0.025059 12 1 0 -2.472290 2.230664 0.002745 13 1 0 -4.311521 0.570127 -0.003721 14 1 0 0.058568 2.453608 0.942465 15 8 0 1.495495 1.387027 -0.006917 16 8 0 3.297088 -0.971731 0.054345 17 16 0 2.242466 0.000718 -0.040722 18 1 0 0.047740 2.495812 -0.864143 19 1 0 0.937394 -1.825292 0.887150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3642432 0.6601675 0.5195714 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 337.6880518241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.451837733227E-01 A.U. after 22 cycles NFock= 21 Conv=0.77D-08 -V/T= 0.9987 ********************************************************************** 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 -- -1.12875 -1.10992 -1.08303 -0.99786 -0.98605 Alpha occ. eigenvalues -- -0.92085 -0.86045 -0.81024 -0.78343 -0.69088 Alpha occ. eigenvalues -- -0.64830 -0.61585 -0.60239 -0.57968 -0.56376 Alpha occ. eigenvalues -- -0.54254 -0.53309 -0.52141 -0.50944 -0.50348 Alpha occ. eigenvalues -- -0.47151 -0.46170 -0.44877 -0.43548 -0.40396 Alpha occ. eigenvalues -- -0.39093 -0.35774 -0.34568 -0.30507 Alpha virt. eigenvalues -- -0.02555 0.00406 0.00785 0.03515 0.07347 Alpha virt. eigenvalues -- 0.08996 0.12937 0.13646 0.16369 0.16622 Alpha virt. eigenvalues -- 0.17346 0.17786 0.17999 0.18634 0.19112 Alpha virt. eigenvalues -- 0.19443 0.20211 0.20683 0.20989 0.21951 Alpha virt. eigenvalues -- 0.22300 0.22342 0.22915 0.28870 0.29525 Alpha virt. eigenvalues -- 0.30057 0.31033 0.32277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210528 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892775 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144913 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164348 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808937 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855185 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846462 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.620005 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.042771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854250 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860744 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.539670 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631819 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.792999 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858547 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807202 Mulliken charges: 1 1 C -0.117899 2 C -0.210528 3 C 0.107225 4 C -0.099537 5 C -0.144913 6 C -0.164348 7 H 0.191063 8 H 0.144815 9 H 0.153538 10 C -0.620005 11 C -0.042771 12 H 0.145750 13 H 0.148592 14 H 0.139256 15 O -0.539670 16 O -0.631819 17 S 1.207001 18 H 0.141453 19 H 0.192798 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026916 2 C -0.056990 3 C 0.107225 4 C -0.099537 5 C 0.000837 6 C -0.015756 10 C -0.236145 11 C 0.237938 15 O -0.539670 16 O -0.631819 17 S 1.207001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2503 Y= 0.6347 Z= -0.1423 Tot= 3.3147 N-N= 3.376880518241D+02 E-N=-6.038553017784D+02 KE=-3.438676088932D+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 0.000020185 0.000004740 -0.000037546 2 6 -0.000038337 0.000019409 -0.000159424 3 6 0.000046362 -0.000027629 0.000019070 4 6 0.000008021 0.000090897 0.000339594 5 6 0.000007762 -0.000009651 0.000001444 6 6 0.000019887 0.000006254 -0.000056768 7 1 0.000004261 -0.000094683 -0.000058610 8 1 -0.000011879 0.000003938 -0.000007716 9 1 0.000013160 -0.000009340 0.000001981 10 6 0.000066695 0.000107876 0.000218719 11 6 0.000236397 -0.000296715 0.000504663 12 1 0.000001516 0.000007917 0.000034191 13 1 -0.000005508 -0.000007376 0.000006261 14 1 0.000112749 -0.000058220 0.000202045 15 8 -0.000079880 0.000734611 -0.000151497 16 8 -0.001788074 0.002028956 0.002427689 17 16 0.001298239 -0.002486756 -0.003595801 18 1 0.000026191 -0.000188850 0.000416712 19 1 0.000062253 0.000174623 -0.000105007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595801 RMS 0.000789455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002524464 RMS 0.000377929 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00669 0.01188 0.01465 0.01630 0.01746 Eigenvalues --- 0.02028 0.02049 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.02461 0.03768 0.05273 0.06451 Eigenvalues --- 0.07242 0.10984 0.11544 0.12269 0.12884 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21063 Eigenvalues --- 0.22000 0.22473 0.23043 0.23352 0.24093 Eigenvalues --- 0.24563 0.24997 0.32015 0.32527 0.32755 Eigenvalues --- 0.32759 0.32830 0.33739 0.34847 0.34884 Eigenvalues --- 0.34955 0.35054 0.39816 0.40751 0.40817 Eigenvalues --- 0.43904 0.45006 0.45977 0.46902 0.55049 Eigenvalues --- 1.01658 RFO step: Lambda=-2.09226047D-04 EMin= 6.68554059D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00636301 RMS(Int)= 0.00018469 Iteration 2 RMS(Cart)= 0.00013501 RMS(Int)= 0.00008190 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62803 -0.00001 0.00000 -0.00002 -0.00001 2.62801 R2 2.64887 -0.00001 0.00000 -0.00001 -0.00001 2.64886 R3 2.05747 0.00001 0.00000 0.00002 0.00002 2.05749 R4 2.67257 0.00000 0.00000 0.00000 0.00000 2.67257 R5 2.05864 0.00001 0.00000 0.00003 0.00003 2.05867 R6 2.64760 0.00002 0.00000 -0.00007 -0.00013 2.64747 R7 2.80046 -0.00008 0.00000 -0.00022 -0.00023 2.80024 R8 2.66343 -0.00002 0.00000 -0.00005 -0.00005 2.66338 R9 2.83186 -0.00002 0.00000 -0.00026 -0.00031 2.83155 R10 2.62889 -0.00001 0.00000 -0.00002 -0.00002 2.62886 R11 2.05923 0.00001 0.00000 0.00002 0.00002 2.05925 R12 2.05588 0.00000 0.00000 0.00001 0.00001 2.05589 R13 2.09351 0.00010 0.00000 0.00032 0.00032 2.09383 R14 3.54445 -0.00031 0.00000 -0.00118 -0.00113 3.54332 R15 2.09476 -0.00018 0.00000 -0.00054 -0.00054 2.09422 R16 2.09484 0.00013 0.00000 0.00039 0.00039 2.09522 R17 2.70120 -0.00045 0.00000 -0.00111 -0.00111 2.70009 R18 2.09890 -0.00045 0.00000 -0.00138 -0.00138 2.09752 R19 2.97652 0.00012 0.00000 0.00028 0.00032 2.97685 R20 2.71682 -0.00252 0.00000 -0.00248 -0.00248 2.71434 A1 2.09168 0.00000 0.00000 0.00001 0.00001 2.09169 A2 2.09753 0.00001 0.00000 0.00006 0.00007 2.09760 A3 2.09397 -0.00001 0.00000 -0.00008 -0.00007 2.09390 A4 2.11510 -0.00001 0.00000 -0.00005 -0.00006 2.11504 A5 2.08595 0.00002 0.00000 0.00010 0.00010 2.08605 A6 2.08214 -0.00001 0.00000 -0.00004 -0.00004 2.08210 A7 2.07180 0.00002 0.00000 0.00003 0.00003 2.07183 A8 2.03292 0.00007 0.00000 0.00029 0.00030 2.03321 A9 2.17847 -0.00008 0.00000 -0.00032 -0.00033 2.17814 A10 2.09003 -0.00002 0.00000 0.00003 0.00005 2.09008 A11 2.16226 0.00006 0.00000 -0.00003 -0.00008 2.16217 A12 2.03088 -0.00004 0.00000 0.00002 0.00005 2.03093 A13 2.11131 0.00000 0.00000 -0.00004 -0.00005 2.11126 A14 2.08557 -0.00001 0.00000 0.00000 0.00000 2.08557 A15 2.08630 0.00000 0.00000 0.00004 0.00005 2.08635 A16 2.08643 0.00001 0.00000 0.00003 0.00002 2.08646 A17 2.09638 -0.00001 0.00000 -0.00007 -0.00007 2.09631 A18 2.10037 0.00000 0.00000 0.00004 0.00004 2.10041 A19 1.92795 0.00023 0.00000 0.00027 0.00030 1.92825 A20 2.07372 -0.00016 0.00000 -0.00024 -0.00013 2.07359 A21 1.92701 -0.00009 0.00000 0.00036 0.00026 1.92728 A22 1.84247 -0.00007 0.00000 -0.00019 -0.00026 1.84220 A23 1.82307 -0.00001 0.00000 0.00019 0.00020 1.82327 A24 1.85142 0.00010 0.00000 -0.00036 -0.00036 1.85106 A25 1.94326 0.00001 0.00000 -0.00031 -0.00029 1.94297 A26 2.01004 0.00026 0.00000 0.00094 0.00092 2.01096 A27 1.94313 -0.00007 0.00000 0.00038 0.00037 1.94349 A28 1.83631 -0.00015 0.00000 -0.00168 -0.00166 1.83465 A29 1.90306 0.00004 0.00000 0.00026 0.00026 1.90333 A30 1.82008 -0.00010 0.00000 0.00034 0.00033 1.82041 A31 2.38520 -0.00052 0.00000 -0.00159 -0.00145 2.38375 A32 1.75573 0.00044 0.00000 0.00109 0.00088 1.75661 A33 1.71516 0.00066 0.00000 0.00097 0.00048 1.71564 A34 2.79870 -0.00130 0.00000 -0.00887 -0.00909 2.78961 D1 0.00165 -0.00004 0.00000 -0.00089 -0.00089 0.00076 D2 -3.14033 -0.00003 0.00000 -0.00069 -0.00069 -3.14103 D3 -3.14017 -0.00002 0.00000 -0.00028 -0.00029 -3.14045 D4 0.00103 -0.00001 0.00000 -0.00008 -0.00009 0.00095 D5 -0.00248 0.00001 0.00000 0.00085 0.00085 -0.00163 D6 3.13948 0.00002 0.00000 0.00062 0.00062 3.14011 D7 3.13934 -0.00001 0.00000 0.00025 0.00024 3.13958 D8 -0.00189 0.00000 0.00000 0.00002 0.00002 -0.00187 D9 0.00243 0.00002 0.00000 -0.00056 -0.00055 0.00188 D10 -3.14121 -0.00005 0.00000 0.00024 0.00022 -3.14099 D11 -3.13877 0.00001 0.00000 -0.00076 -0.00075 -3.13952 D12 0.00077 -0.00005 0.00000 0.00004 0.00003 0.00080 D13 -0.00563 0.00002 0.00000 0.00202 0.00201 -0.00362 D14 3.12926 0.00005 0.00000 0.00649 0.00647 3.13573 D15 3.13820 0.00010 0.00000 0.00114 0.00117 3.13936 D16 -0.01010 0.00013 0.00000 0.00562 0.00562 -0.00448 D17 0.98246 -0.00013 0.00000 -0.00804 -0.00808 0.97439 D18 3.11442 -0.00014 0.00000 -0.00826 -0.00828 3.10613 D19 -1.02521 -0.00021 0.00000 -0.00863 -0.00865 -1.03387 D20 -2.16131 -0.00020 0.00000 -0.00718 -0.00725 -2.16857 D21 -0.02936 -0.00022 0.00000 -0.00740 -0.00746 -0.03682 D22 2.11419 -0.00028 0.00000 -0.00777 -0.00783 2.10637 D23 0.00489 -0.00005 0.00000 -0.00209 -0.00209 0.00281 D24 -3.13771 -0.00002 0.00000 -0.00046 -0.00046 -3.13817 D25 -3.13049 -0.00008 0.00000 -0.00623 -0.00621 -3.13670 D26 0.01009 -0.00005 0.00000 -0.00460 -0.00459 0.00550 D27 -2.05419 0.00008 0.00000 0.00342 0.00343 -2.05076 D28 0.03426 0.00007 0.00000 0.00164 0.00169 0.03594 D29 2.10131 0.00007 0.00000 0.00303 0.00303 2.10435 D30 1.08090 0.00011 0.00000 0.00775 0.00775 1.08865 D31 -3.11384 0.00010 0.00000 0.00597 0.00601 -3.10783 D32 -1.04678 0.00010 0.00000 0.00736 0.00735 -1.03943 D33 -0.00078 0.00003 0.00000 0.00063 0.00063 -0.00015 D34 3.14045 0.00002 0.00000 0.00086 0.00086 3.14131 D35 -3.14136 0.00000 0.00000 -0.00100 -0.00099 3.14084 D36 -0.00013 -0.00001 0.00000 -0.00077 -0.00076 -0.00090 D37 0.03764 0.00013 0.00000 0.00235 0.00240 0.04003 D38 3.08319 -0.00075 0.00000 -0.02253 -0.02280 3.06040 D39 2.21183 0.00027 0.00000 0.00237 0.00248 2.21431 D40 -1.02580 -0.00061 0.00000 -0.02251 -0.02271 -1.04851 D41 -2.14305 0.00027 0.00000 0.00236 0.00245 -2.14060 D42 0.90251 -0.00061 0.00000 -0.02252 -0.02274 0.87977 D43 -0.01671 -0.00017 0.00000 -0.00798 -0.00803 -0.02474 D44 2.12982 -0.00011 0.00000 -0.00903 -0.00904 2.12078 D45 -2.15128 -0.00017 0.00000 -0.00927 -0.00928 -2.16056 D46 -0.01650 0.00007 0.00000 0.00555 0.00555 -0.01095 D47 -2.87197 0.00165 0.00000 0.07418 0.07390 -2.79807 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.042322 0.001800 NO RMS Displacement 0.006413 0.001200 NO Predicted change in Energy=-1.056354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976703 -1.131662 -0.004483 2 6 0 -1.650661 -1.550730 -0.004948 3 6 0 -0.587835 -0.617720 0.000901 4 6 0 -0.892775 0.749645 0.009550 5 6 0 -2.239274 1.165994 0.007811 6 6 0 -3.275481 0.237834 0.000955 7 1 0 0.922911 -1.859962 -0.863336 8 1 0 -3.782270 -1.864113 -0.007968 9 1 0 -1.424466 -2.616381 -0.009720 10 6 0 0.783881 -1.178243 -0.001009 11 6 0 0.139482 1.835656 0.023662 12 1 0 -2.471656 2.230632 0.011321 13 1 0 -4.311311 0.570467 -0.000059 14 1 0 0.066356 2.449486 0.944086 15 8 0 1.495483 1.387301 -0.018488 16 8 0 3.295047 -0.967489 0.076840 17 16 0 2.241421 0.000227 -0.051780 18 1 0 0.041890 2.497565 -0.861984 19 1 0 0.940232 -1.821054 0.888084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390685 0.000000 3 C 2.443533 1.414263 0.000000 4 C 2.807538 2.422050 1.400982 0.000000 5 C 2.413126 2.779787 2.430830 1.409401 0.000000 6 C 1.401719 2.416409 2.820534 2.437071 1.391134 7 H 4.058946 2.730518 2.138323 3.296770 4.462592 8 H 1.088777 2.154524 3.428993 3.896309 3.400388 9 H 2.147990 1.089403 2.166727 3.407814 3.869184 10 C 3.760874 2.462876 1.481821 2.555002 3.825570 11 C 4.303067 3.830541 2.559017 1.498391 2.471271 12 H 3.400051 3.869496 3.414968 2.164762 1.089710 13 H 2.162970 3.402728 3.908460 3.423242 2.155934 14 H 4.794227 4.455395 3.274954 2.163966 2.799981 15 O 5.132818 4.304699 2.891488 2.472078 3.741401 16 O 6.274425 4.980651 3.899343 4.526690 5.931713 17 S 5.339685 4.189984 2.896434 3.223131 4.630248 18 H 4.797760 4.470787 3.293346 2.165270 2.780887 19 H 4.076066 2.753781 2.137778 3.277229 4.450460 6 7 8 9 10 6 C 0.000000 7 H 4.772237 0.000000 8 H 2.162197 4.782301 0.000000 9 H 3.401899 2.609791 2.474905 0.000000 10 C 4.299267 1.108006 4.617381 2.635358 0.000000 11 C 3.770349 3.880480 5.391609 4.718865 3.082117 12 H 2.148834 5.387121 4.299421 4.958890 4.713714 13 H 1.087929 5.835179 2.491411 4.299997 5.386925 14 H 4.116890 4.750979 5.858795 5.366126 3.816866 15 O 4.907520 3.403869 6.198910 4.955365 2.662461 16 O 6.680599 2.703232 7.134392 5.000013 2.521197 17 S 5.522269 2.420206 6.305755 4.504124 1.875045 18 H 4.105606 4.445699 5.863257 5.387856 3.847517 19 H 4.774752 1.751938 4.806953 2.651489 1.108215 11 12 13 14 15 11 C 0.000000 12 H 2.640872 0.000000 13 H 4.627184 2.478025 0.000000 14 H 1.108745 2.712832 4.856551 0.000000 15 O 1.428824 4.055896 5.863993 2.024152 0.000000 16 O 4.221142 6.594478 7.760664 4.780406 2.965223 17 S 2.791530 5.214575 6.577701 3.423672 1.575279 18 H 1.109962 2.674291 4.838076 1.806876 2.014226 19 H 3.841869 5.368972 5.838397 4.359393 3.379899 16 17 18 19 16 O 0.000000 17 S 1.436365 0.000000 18 H 4.844690 3.425064 0.000000 19 H 2.632839 2.427654 4.745548 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976928 -1.130394 -0.005159 2 6 0 -1.651086 -1.550091 -0.006122 3 6 0 -0.587816 -0.617595 0.000889 4 6 0 -0.892106 0.749904 0.011217 5 6 0 -2.238407 1.166895 0.009973 6 6 0 -3.275055 0.239236 0.001960 7 1 0 0.922352 -1.859490 -0.864855 8 1 0 -3.782843 -1.862457 -0.009557 9 1 0 -1.425396 -2.615843 -0.012203 10 6 0 0.783633 -1.178767 -0.001692 11 6 0 0.140668 1.835406 0.026680 12 1 0 -2.470283 2.231638 0.014790 13 1 0 -4.310726 0.572363 0.001342 14 1 0 0.067820 2.448137 0.947858 15 8 0 1.496456 1.386458 -0.016003 16 8 0 3.294898 -0.969303 0.076450 17 16 0 2.241735 -0.000928 -0.050993 18 1 0 0.043402 2.498450 -0.858152 19 1 0 0.939666 -1.822746 0.886612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3650833 0.6604139 0.5198538 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 337.7265691513 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000041 0.000181 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454170629084E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 0.000019486 -0.000013305 0.000039230 2 6 -0.000029882 0.000004334 -0.000124008 3 6 -0.000012322 -0.000089042 -0.000093773 4 6 -0.000044835 0.000035709 0.000051085 5 6 -0.000022122 0.000006806 -0.000089894 6 6 0.000005386 0.000016159 -0.000003971 7 1 0.000009619 -0.000014460 0.000010019 8 1 -0.000004652 0.000000617 -0.000024985 9 1 0.000006542 0.000001293 0.000006592 10 6 -0.000026397 0.000089203 0.000195445 11 6 0.000102658 -0.000178956 0.001676132 12 1 -0.000001631 0.000003155 0.000062875 13 1 -0.000003365 -0.000001943 0.000012259 14 1 -0.000120186 0.000053574 0.000174225 15 8 0.000146284 0.000763183 -0.000298216 16 8 -0.000752624 0.001255234 0.003216883 17 16 0.000656976 -0.001886870 -0.004947480 18 1 0.000089423 -0.000036335 0.000109100 19 1 -0.000018358 -0.000008358 0.000028481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004947480 RMS 0.000885328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071907 RMS 0.000385781 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.33D-04 DEPred=-1.06D-04 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 5.0454D-01 2.6997D-01 Trust test= 2.21D+00 RLast= 9.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- -0.00870 0.00668 0.01188 0.01362 0.01632 Eigenvalues --- 0.01721 0.02020 0.02045 0.02069 0.02129 Eigenvalues --- 0.02133 0.02165 0.03755 0.04992 0.06449 Eigenvalues --- 0.07229 0.10960 0.11452 0.12251 0.12789 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.20399 Eigenvalues --- 0.20928 0.22000 0.22489 0.23154 0.23933 Eigenvalues --- 0.24539 0.24946 0.31810 0.32200 0.32717 Eigenvalues --- 0.32746 0.32823 0.33736 0.34847 0.34883 Eigenvalues --- 0.34955 0.35054 0.39481 0.40543 0.40789 Eigenvalues --- 0.43901 0.44992 0.45977 0.46901 0.54872 Eigenvalues --- 0.94669 Use linear search instead of GDIIS. RFO step: Lambda=-9.66786859D-03 EMin=-8.69741557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03641184 RMS(Int)= 0.04504249 Iteration 2 RMS(Cart)= 0.02102190 RMS(Int)= 0.02075161 Iteration 3 RMS(Cart)= 0.01652537 RMS(Int)= 0.00801639 Iteration 4 RMS(Cart)= 0.00146812 RMS(Int)= 0.00791764 Iteration 5 RMS(Cart)= 0.00005186 RMS(Int)= 0.00791752 Iteration 6 RMS(Cart)= 0.00000264 RMS(Int)= 0.00791752 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.00791752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62801 -0.00002 0.00000 -0.00026 0.00001 2.62803 R2 2.64886 0.00001 0.00000 0.00042 0.00064 2.64950 R3 2.05749 0.00000 0.00000 0.00005 0.00005 2.05754 R4 2.67257 0.00000 0.00000 0.00008 0.00014 2.67271 R5 2.05867 0.00000 0.00000 -0.00011 -0.00011 2.05856 R6 2.64747 0.00015 0.00000 0.00213 -0.00379 2.64368 R7 2.80024 0.00000 0.00000 0.00052 -0.00046 2.79978 R8 2.66338 0.00003 0.00000 0.00079 0.00051 2.66389 R9 2.83155 0.00016 0.00000 0.00426 -0.00123 2.83032 R10 2.62886 0.00000 0.00000 0.00001 -0.00005 2.62881 R11 2.05925 0.00000 0.00000 0.00006 0.00006 2.05931 R12 2.05589 0.00000 0.00000 0.00006 0.00006 2.05595 R13 2.09383 0.00000 0.00000 -0.00097 -0.00097 2.09286 R14 3.54332 -0.00008 0.00000 0.00294 0.00847 3.55179 R15 2.09422 0.00003 0.00000 0.00274 0.00274 2.09696 R16 2.09522 0.00018 0.00000 0.00556 0.00556 2.10078 R17 2.70009 0.00000 0.00000 0.00408 0.00411 2.70420 R18 2.09752 -0.00012 0.00000 0.00016 0.00016 2.09769 R19 2.97685 0.00041 0.00000 0.00967 0.01423 2.99107 R20 2.71434 -0.00111 0.00000 -0.00532 -0.00532 2.70902 A1 2.09169 0.00001 0.00000 0.00014 -0.00003 2.09166 A2 2.09760 0.00000 0.00000 -0.00002 0.00006 2.09766 A3 2.09390 -0.00001 0.00000 -0.00011 -0.00003 2.09387 A4 2.11504 0.00000 0.00000 -0.00006 -0.00041 2.11464 A5 2.08605 0.00001 0.00000 0.00031 0.00048 2.08652 A6 2.08210 -0.00001 0.00000 -0.00025 -0.00009 2.08201 A7 2.07183 0.00001 0.00000 0.00038 0.00030 2.07214 A8 2.03321 0.00002 0.00000 0.00101 0.00232 2.03553 A9 2.17814 -0.00002 0.00000 -0.00142 -0.00301 2.17513 A10 2.09008 -0.00005 0.00000 -0.00094 0.00121 2.09129 A11 2.16217 0.00014 0.00000 0.00225 -0.00396 2.15821 A12 2.03093 -0.00008 0.00000 -0.00135 0.00258 2.03351 A13 2.11126 0.00002 0.00000 0.00019 -0.00085 2.11041 A14 2.08557 -0.00001 0.00000 0.00003 0.00051 2.08609 A15 2.08635 -0.00001 0.00000 -0.00021 0.00027 2.08662 A16 2.08646 0.00002 0.00000 0.00029 -0.00022 2.08623 A17 2.09631 -0.00001 0.00000 -0.00018 0.00007 2.09639 A18 2.10041 -0.00001 0.00000 -0.00011 0.00014 2.10056 A19 1.92825 0.00029 0.00000 0.00512 0.00603 1.93428 A20 2.07359 -0.00017 0.00000 -0.00316 0.00897 2.08256 A21 1.92728 -0.00020 0.00000 -0.00613 -0.01379 1.91348 A22 1.84220 -0.00015 0.00000 -0.00975 -0.01543 1.82677 A23 1.82327 -0.00002 0.00000 -0.00014 0.00110 1.82437 A24 1.85106 0.00027 0.00000 0.01454 0.01257 1.86363 A25 1.94297 -0.00004 0.00000 0.00069 0.00372 1.94669 A26 2.01096 0.00014 0.00000 0.00352 0.00165 2.01261 A27 1.94349 -0.00006 0.00000 -0.00653 -0.00907 1.93442 A28 1.83465 0.00014 0.00000 0.02401 0.02502 1.85967 A29 1.90333 0.00002 0.00000 -0.00119 -0.00122 1.90210 A30 1.82041 -0.00021 0.00000 -0.02033 -0.02038 1.80003 A31 2.38375 -0.00055 0.00000 -0.01281 0.00331 2.38706 A32 1.75661 0.00045 0.00000 0.00757 -0.01516 1.74145 A33 1.71564 0.00107 0.00000 0.02402 -0.03497 1.68067 A34 2.78961 -0.00187 0.00000 -0.11357 -0.12004 2.66956 D1 0.00076 -0.00003 0.00000 -0.00291 -0.00331 -0.00255 D2 -3.14103 -0.00003 0.00000 -0.00819 -0.00848 3.13368 D3 -3.14045 -0.00002 0.00000 -0.00171 -0.00195 3.14078 D4 0.00095 -0.00002 0.00000 -0.00699 -0.00712 -0.00617 D5 -0.00163 0.00000 0.00000 0.00219 0.00203 0.00040 D6 3.14011 0.00003 0.00000 0.00663 0.00675 -3.13633 D7 3.13958 -0.00001 0.00000 0.00099 0.00067 3.14025 D8 -0.00187 0.00002 0.00000 0.00543 0.00539 0.00352 D9 0.00188 0.00004 0.00000 0.00120 0.00207 0.00395 D10 -3.14099 -0.00009 0.00000 -0.02407 -0.02513 3.11707 D11 -3.13952 0.00004 0.00000 0.00647 0.00722 -3.13230 D12 0.00080 -0.00008 0.00000 -0.01880 -0.01997 -0.01917 D13 -0.00362 -0.00002 0.00000 0.00119 0.00042 -0.00319 D14 3.13573 -0.00008 0.00000 -0.01681 -0.01777 3.11796 D15 3.13936 0.00012 0.00000 0.02873 0.02996 -3.11386 D16 -0.00448 0.00006 0.00000 0.01074 0.01177 0.00729 D17 0.97439 -0.00013 0.00000 -0.03788 -0.04099 0.93340 D18 3.10613 -0.00022 0.00000 -0.04936 -0.05000 3.05613 D19 -1.03387 -0.00016 0.00000 -0.03712 -0.03773 -1.07160 D20 -2.16857 -0.00026 0.00000 -0.06488 -0.06997 -2.23853 D21 -0.03682 -0.00035 0.00000 -0.07635 -0.07897 -0.11579 D22 2.10637 -0.00029 0.00000 -0.06412 -0.06671 2.03966 D23 0.00281 -0.00001 0.00000 -0.00189 -0.00167 0.00114 D24 -3.13817 -0.00004 0.00000 -0.01512 -0.01502 3.13000 D25 -3.13670 0.00005 0.00000 0.01478 0.01526 -3.12144 D26 0.00550 0.00001 0.00000 0.00155 0.00191 0.00742 D27 -2.05076 0.00001 0.00000 0.02268 0.02232 -2.02844 D28 0.03594 0.00027 0.00000 0.05735 0.05967 0.09561 D29 2.10435 0.00005 0.00000 0.02832 0.02765 2.13200 D30 1.08865 -0.00005 0.00000 0.00524 0.00468 1.09333 D31 -3.10783 0.00021 0.00000 0.03991 0.04203 -3.06580 D32 -1.03943 -0.00001 0.00000 0.01089 0.01001 -1.02941 D33 -0.00015 0.00002 0.00000 0.00019 0.00045 0.00030 D34 3.14131 -0.00001 0.00000 -0.00426 -0.00428 3.13702 D35 3.14084 0.00005 0.00000 0.01342 0.01380 -3.12855 D36 -0.00090 0.00003 0.00000 0.00897 0.00907 0.00817 D37 0.04003 0.00030 0.00000 0.06572 0.06516 0.10520 D38 3.06040 -0.00102 0.00000 -0.18031 -0.19467 2.86573 D39 2.21431 0.00044 0.00000 0.06197 0.06638 2.28068 D40 -1.04851 -0.00088 0.00000 -0.18405 -0.19346 -1.24197 D41 -2.14060 0.00046 0.00000 0.06369 0.06620 -2.07440 D42 0.87977 -0.00086 0.00000 -0.18233 -0.19364 0.68613 D43 -0.02474 -0.00029 0.00000 -0.06009 -0.06703 -0.09177 D44 2.12078 -0.00014 0.00000 -0.03934 -0.04226 2.07852 D45 -2.16056 -0.00015 0.00000 -0.03937 -0.04229 -2.20285 D46 -0.01095 0.00001 0.00000 0.00067 0.00642 -0.00452 D47 -2.79807 0.00207 0.00000 0.63234 0.60123 -2.19685 Item Value Threshold Converged? Maximum Force 0.002072 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.363464 0.001800 NO RMS Displacement 0.051715 0.001200 NO Predicted change in Energy=-4.068816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974965 -1.132108 -0.006610 2 6 0 -1.649070 -1.550999 -0.030209 3 6 0 -0.586614 -0.617445 -0.033788 4 6 0 -0.891068 0.747759 -0.008199 5 6 0 -2.237200 1.165474 0.016507 6 6 0 -3.273618 0.237565 0.017217 7 1 0 0.921721 -1.898128 -0.854241 8 1 0 -3.780572 -1.864563 -0.004955 9 1 0 -1.422386 -2.616441 -0.041168 10 6 0 0.786422 -1.174047 -0.027232 11 6 0 0.145061 1.828893 0.020350 12 1 0 -2.468694 2.229895 0.047379 13 1 0 -4.309248 0.570102 0.040678 14 1 0 0.091464 2.420816 0.959819 15 8 0 1.498941 1.382287 -0.103405 16 8 0 3.243766 -0.945572 0.269177 17 16 0 2.253155 -0.007617 -0.171273 18 1 0 0.025197 2.513561 -0.845139 19 1 0 0.941977 -1.771980 0.894525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390692 0.000000 3 C 2.443325 1.414337 0.000000 4 C 2.806516 2.420608 1.398975 0.000000 5 C 2.413237 2.779804 2.430178 1.409669 0.000000 6 C 1.402057 2.416685 2.820219 2.436696 1.391107 7 H 4.060718 2.721855 2.142048 3.317034 4.485827 8 H 1.088804 2.154590 3.428921 3.895314 3.400526 9 H 2.148241 1.089345 2.166692 3.406058 3.869125 10 C 3.761677 2.464492 1.481579 2.551014 3.823292 11 C 4.301490 3.826897 2.553987 1.497741 2.472915 12 H 3.400337 3.869492 3.414112 2.165345 1.089741 13 H 2.163346 3.403035 3.908173 3.423143 2.156023 14 H 4.791685 4.448026 3.267732 2.168305 2.808629 15 O 5.132970 4.303429 2.890210 2.474637 3.744347 16 O 6.227638 4.939233 3.856328 4.476736 5.878890 17 S 5.350217 4.198724 2.907762 3.237796 4.644856 18 H 4.795310 4.470787 3.291778 2.158255 2.770958 19 H 4.069879 2.759980 2.128687 3.244080 4.416641 6 7 8 9 10 6 C 0.000000 7 H 4.787640 0.000000 8 H 2.162506 4.778491 0.000000 9 H 3.402325 2.583002 2.475414 0.000000 10 C 4.298668 1.107494 4.618954 2.638091 0.000000 11 C 3.770902 3.906251 5.390069 4.713987 3.071036 12 H 2.148998 5.417417 4.299808 4.958788 4.710432 13 H 1.087962 5.852869 2.491821 4.300550 5.386327 14 H 4.120541 4.757460 5.855589 5.354221 3.792134 15 O 4.909404 3.414390 6.198788 4.952560 2.654869 16 O 6.628695 2.749786 7.089500 4.965994 2.485679 17 S 5.535418 2.411057 6.315201 4.509156 1.879525 18 H 4.099511 4.501871 5.861548 5.390620 3.853166 19 H 4.751755 1.753427 4.808337 2.679337 1.109665 11 12 13 14 15 11 C 0.000000 12 H 2.644475 0.000000 13 H 4.628805 2.478427 0.000000 14 H 1.111687 2.724593 4.861711 0.000000 15 O 1.431000 4.059963 5.866469 2.046944 0.000000 16 O 4.166719 6.539495 7.706978 4.663322 2.932945 17 S 2.802418 5.229734 6.591192 3.442319 1.582807 18 H 1.110049 2.663934 4.832092 1.808554 2.000468 19 H 3.790191 5.325912 5.812897 4.278689 3.354918 16 17 18 19 16 O 0.000000 17 S 1.433551 0.000000 18 H 4.854534 3.431360 0.000000 19 H 2.524331 2.442968 4.715165 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977587 -1.122185 -0.010220 2 6 0 -1.653034 -1.545052 -0.037898 3 6 0 -0.587526 -0.615047 -0.026280 4 6 0 -0.887554 0.750636 0.018706 5 6 0 -2.232350 1.172377 0.047443 6 6 0 -3.271797 0.247973 0.033078 7 1 0 0.917896 -1.888621 -0.862988 8 1 0 -3.785586 -1.851930 -0.020446 9 1 0 -1.429818 -2.610962 -0.064013 10 6 0 0.783670 -1.176203 -0.025738 11 6 0 0.152058 1.827823 0.064555 12 1 0 -2.460410 2.236993 0.093445 13 1 0 -4.306370 0.583541 0.059801 14 1 0 0.098926 2.406193 1.012454 15 8 0 1.504662 1.378609 -0.063629 16 8 0 3.241281 -0.960155 0.277695 17 16 0 2.254433 -0.012636 -0.150566 18 1 0 0.035789 2.525397 -0.791062 19 1 0 0.935825 -1.787988 0.887457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3582661 0.6621263 0.5227212 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 337.9827064665 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000205 0.000138 0.001586 Ang= 0.18 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) = -0.494550330605E-01 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 0.9986 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 0.000272442 -0.000053484 -0.000279191 2 6 -0.000402285 -0.000180892 -0.000641357 3 6 0.000332427 -0.001086135 0.000651357 4 6 -0.000344735 0.000871798 0.001708170 5 6 -0.000125030 0.000034754 0.000310875 6 6 0.000188049 0.000153400 -0.000092266 7 1 -0.000425957 -0.000225301 0.000038171 8 1 -0.000005744 0.000008882 0.000076781 9 1 -0.000007971 -0.000037340 -0.000143425 10 6 -0.000576760 0.001073719 -0.001809716 11 6 0.001663256 -0.001761198 0.003337370 12 1 0.000014069 -0.000022401 -0.000432827 13 1 0.000022673 -0.000016752 -0.000100939 14 1 0.001331445 -0.001977450 -0.001059962 15 8 0.000866040 0.007459688 0.000624937 16 8 0.008699509 0.000997856 0.010015960 17 16 -0.013208207 -0.006568378 -0.011777099 18 1 0.000567758 0.000979130 -0.000277484 19 1 0.001139023 0.000350103 -0.000149354 ------------------------------------------------------------------- Cartesian Forces: Max 0.013208207 RMS 0.003320252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010459136 RMS 0.001997058 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.04D-03 DEPred=-4.07D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 5.0454D-01 2.2145D+00 Trust test= 9.92D-01 RLast= 7.38D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02811 0.00689 0.01213 0.01318 0.01658 Eigenvalues --- 0.02003 0.02017 0.02040 0.02127 0.02129 Eigenvalues --- 0.02164 0.02187 0.03598 0.03759 0.05274 Eigenvalues --- 0.06476 0.07282 0.11024 0.11810 0.12258 Eigenvalues --- 0.12904 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.20871 0.22000 0.22454 0.23065 0.23873 Eigenvalues --- 0.24523 0.24873 0.31800 0.32194 0.32536 Eigenvalues --- 0.32723 0.32823 0.33729 0.34847 0.34883 Eigenvalues --- 0.34955 0.35054 0.38975 0.40525 0.40790 Eigenvalues --- 0.43906 0.44989 0.45975 0.46901 0.54800 Eigenvalues --- 0.90627 RFO step: Lambda=-3.52386854D-02 EMin=-2.81104765D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.06864613 RMS(Int)= 0.03442713 Iteration 2 RMS(Cart)= 0.04672472 RMS(Int)= 0.00533002 Iteration 3 RMS(Cart)= 0.00397677 RMS(Int)= 0.00333052 Iteration 4 RMS(Cart)= 0.00001473 RMS(Int)= 0.00333049 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00333049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62803 -0.00023 0.00000 -0.00343 -0.00337 2.62466 R2 2.64950 0.00018 0.00000 0.00215 0.00232 2.65182 R3 2.05754 0.00000 0.00000 -0.00008 -0.00008 2.05747 R4 2.67271 0.00014 0.00000 0.00285 0.00274 2.67545 R5 2.05856 0.00004 0.00000 0.00041 0.00041 2.05897 R6 2.64368 0.00126 0.00000 0.01808 0.01714 2.66082 R7 2.79978 -0.00047 0.00000 -0.00517 -0.00548 2.79430 R8 2.66389 -0.00009 0.00000 -0.00042 -0.00047 2.66342 R9 2.83032 0.00080 0.00000 0.01690 0.01626 2.84658 R10 2.62881 -0.00011 0.00000 -0.00205 -0.00193 2.62688 R11 2.05931 -0.00004 0.00000 -0.00073 -0.00073 2.05858 R12 2.05595 -0.00003 0.00000 -0.00051 -0.00051 2.05544 R13 2.09286 0.00007 0.00000 -0.00099 -0.00099 2.09187 R14 3.55179 -0.00140 0.00000 -0.03270 -0.03187 3.51992 R15 2.09696 -0.00015 0.00000 0.00177 0.00177 2.09873 R16 2.10078 -0.00201 0.00000 -0.03626 -0.03626 2.06452 R17 2.70420 -0.00369 0.00000 -0.05015 -0.05028 2.65392 R18 2.09769 0.00076 0.00000 0.02142 0.02142 2.11911 R19 2.99107 0.00196 0.00000 0.03211 0.03281 3.02389 R20 2.70902 0.00844 0.00000 0.06504 0.06504 2.77406 A1 2.09166 0.00016 0.00000 0.00252 0.00252 2.09417 A2 2.09766 -0.00007 0.00000 -0.00110 -0.00110 2.09656 A3 2.09387 -0.00009 0.00000 -0.00142 -0.00142 2.09245 A4 2.11464 -0.00025 0.00000 -0.00523 -0.00553 2.10911 A5 2.08652 0.00011 0.00000 0.00202 0.00215 2.08867 A6 2.08201 0.00014 0.00000 0.00327 0.00339 2.08540 A7 2.07214 0.00017 0.00000 0.00440 0.00466 2.07680 A8 2.03553 0.00066 0.00000 0.01019 0.01114 2.04667 A9 2.17513 -0.00084 0.00000 -0.01494 -0.01631 2.15883 A10 2.09129 -0.00030 0.00000 -0.00584 -0.00553 2.08576 A11 2.15821 0.00047 0.00000 0.01325 0.01166 2.16988 A12 2.03351 -0.00017 0.00000 -0.00698 -0.00598 2.02754 A13 2.11041 -0.00004 0.00000 -0.00060 -0.00097 2.10944 A14 2.08609 0.00001 0.00000 0.00016 0.00006 2.08615 A15 2.08662 0.00003 0.00000 0.00083 0.00073 2.08735 A16 2.08623 0.00026 0.00000 0.00473 0.00477 2.09100 A17 2.09639 -0.00014 0.00000 -0.00248 -0.00252 2.09387 A18 2.10056 -0.00012 0.00000 -0.00221 -0.00225 2.09830 A19 1.93428 0.00166 0.00000 0.04091 0.04346 1.97774 A20 2.08256 -0.00082 0.00000 -0.02584 -0.02411 2.05845 A21 1.91348 -0.00061 0.00000 -0.00512 -0.00950 1.90399 A22 1.82677 -0.00023 0.00000 0.00859 0.00754 1.83431 A23 1.82437 -0.00010 0.00000 0.00228 0.00251 1.82689 A24 1.86363 0.00017 0.00000 -0.01847 -0.01914 1.84449 A25 1.94669 0.00055 0.00000 0.01561 0.01733 1.96402 A26 2.01261 0.00142 0.00000 0.03008 0.02832 2.04093 A27 1.93442 0.00000 0.00000 0.01867 0.01768 1.95210 A28 1.85967 -0.00110 0.00000 -0.03810 -0.03601 1.82366 A29 1.90210 0.00021 0.00000 0.01184 0.01073 1.91284 A30 1.80003 -0.00127 0.00000 -0.04381 -0.04519 1.75484 A31 2.38706 -0.00294 0.00000 -0.08045 -0.07756 2.30949 A32 1.74145 0.00254 0.00000 0.06860 0.06363 1.80508 A33 1.68067 0.00503 0.00000 0.15695 0.13911 1.81979 A34 2.66956 -0.01046 0.00000 -0.44062 -0.43207 2.23750 D1 -0.00255 -0.00020 0.00000 -0.00674 -0.00714 -0.00969 D2 3.13368 -0.00007 0.00000 0.00437 0.00360 3.13728 D3 3.14078 -0.00011 0.00000 -0.00579 -0.00577 3.13501 D4 -0.00617 0.00002 0.00000 0.00532 0.00496 -0.00121 D5 0.00040 -0.00003 0.00000 -0.00158 -0.00136 -0.00096 D6 -3.13633 -0.00004 0.00000 -0.01045 -0.01020 3.13665 D7 3.14025 -0.00011 0.00000 -0.00253 -0.00272 3.13753 D8 0.00352 -0.00012 0.00000 -0.01140 -0.01156 -0.00804 D9 0.00395 0.00027 0.00000 0.00862 0.00874 0.01268 D10 3.11707 -0.00032 0.00000 -0.00441 -0.00640 3.11068 D11 -3.13230 0.00014 0.00000 -0.00246 -0.00198 -3.13428 D12 -0.01917 -0.00045 0.00000 -0.01549 -0.01711 -0.03628 D13 -0.00319 -0.00012 0.00000 -0.00226 -0.00192 -0.00512 D14 3.11796 -0.00004 0.00000 0.02327 0.02382 -3.14141 D15 -3.11386 0.00050 0.00000 0.01142 0.01373 -3.10013 D16 0.00729 0.00057 0.00000 0.03695 0.03947 0.04676 D17 0.93340 -0.00106 0.00000 -0.07776 -0.07843 0.85497 D18 3.05613 -0.00055 0.00000 -0.04969 -0.04842 3.00772 D19 -1.07160 -0.00152 0.00000 -0.10084 -0.10099 -1.17259 D20 -2.23853 -0.00167 0.00000 -0.09126 -0.09392 -2.33246 D21 -0.11579 -0.00116 0.00000 -0.06319 -0.06391 -0.17971 D22 2.03966 -0.00213 0.00000 -0.11434 -0.11649 1.92317 D23 0.00114 -0.00011 0.00000 -0.00598 -0.00652 -0.00538 D24 3.13000 0.00025 0.00000 0.03006 0.02989 -3.12330 D25 -3.12144 -0.00018 0.00000 -0.02997 -0.03041 3.13133 D26 0.00742 0.00017 0.00000 0.00607 0.00600 0.01341 D27 -2.02844 0.00087 0.00000 0.05929 0.05998 -1.96846 D28 0.09561 0.00091 0.00000 0.04347 0.04727 0.14288 D29 2.13200 0.00021 0.00000 0.02036 0.02051 2.15251 D30 1.09333 0.00094 0.00000 0.08405 0.08494 1.17827 D31 -3.06580 0.00098 0.00000 0.06823 0.07222 -2.99358 D32 -1.02941 0.00028 0.00000 0.04512 0.04547 -0.98394 D33 0.00030 0.00018 0.00000 0.00793 0.00821 0.00851 D34 3.13702 0.00019 0.00000 0.01683 0.01707 -3.12909 D35 -3.12855 -0.00018 0.00000 -0.02811 -0.02822 3.12641 D36 0.00817 -0.00017 0.00000 -0.01922 -0.01935 -0.01119 D37 0.10520 0.00065 0.00000 0.02052 0.01833 0.12353 D38 2.86573 -0.00685 0.00000 -0.36365 -0.37237 2.49336 D39 2.28068 0.00211 0.00000 0.06479 0.06610 2.34678 D40 -1.24197 -0.00539 0.00000 -0.31937 -0.32461 -1.56658 D41 -2.07440 0.00196 0.00000 0.06370 0.06448 -2.00992 D42 0.68613 -0.00554 0.00000 -0.32047 -0.32623 0.35991 D43 -0.09177 -0.00157 0.00000 -0.10209 -0.10550 -0.19727 D44 2.07852 -0.00073 0.00000 -0.09081 -0.09212 1.98639 D45 -2.20285 -0.00148 0.00000 -0.11163 -0.11111 -2.31396 D46 -0.00452 0.00078 0.00000 0.06630 0.06958 0.06505 D47 -2.19685 -0.00246 0.00000 0.17587 0.15570 -2.04115 Item Value Threshold Converged? Maximum Force 0.010459 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.667346 0.001800 NO RMS Displacement 0.107836 0.001200 NO Predicted change in Energy=-2.613851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997003 -1.128030 -0.014027 2 6 0 -1.683459 -1.576491 -0.064521 3 6 0 -0.603446 -0.661057 -0.065207 4 6 0 -0.877965 0.718339 0.001857 5 6 0 -2.215802 1.157742 0.061704 6 6 0 -3.266507 0.247692 0.048943 7 1 0 0.907470 -2.003214 -0.854756 8 1 0 -3.818828 -1.842155 -0.020269 9 1 0 -1.479989 -2.645951 -0.109234 10 6 0 0.763119 -1.225657 -0.080192 11 6 0 0.175763 1.794765 0.008562 12 1 0 -2.429186 2.225431 0.096280 13 1 0 -4.295388 0.598773 0.083827 14 1 0 0.223107 2.328292 0.960750 15 8 0 1.498865 1.391373 -0.234319 16 8 0 3.243701 -0.592428 0.566182 17 16 0 2.190826 -0.049907 -0.301033 18 1 0 0.028262 2.528328 -0.826679 19 1 0 0.950730 -1.748393 0.881568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388908 0.000000 3 C 2.439221 1.415786 0.000000 4 C 2.810632 2.432997 1.408045 0.000000 5 C 2.416768 2.788433 2.433891 1.409420 0.000000 6 C 1.403285 2.417967 2.816159 2.434925 1.390085 7 H 4.088726 2.742166 2.169709 3.365771 4.537220 8 H 1.088765 2.152286 3.425740 3.899396 3.402322 9 H 2.148134 1.089561 2.170270 3.419535 3.877979 10 C 3.761971 2.471654 1.478681 2.545390 3.817682 11 C 4.313895 3.850639 2.577532 1.506347 2.475521 12 H 3.402982 3.877703 3.419242 2.164839 1.089352 13 H 2.162690 3.402345 3.903821 3.420496 2.153512 14 H 4.823429 4.464696 3.266800 2.173427 2.850745 15 O 5.158367 4.354795 2.942920 2.481547 3.733760 16 O 6.290461 5.063899 3.899218 4.361732 5.755325 17 S 5.306439 4.170909 2.870030 3.177959 4.583488 18 H 4.814726 4.512252 3.339322 2.187185 2.775527 19 H 4.095306 2.804208 2.119940 3.194179 4.375468 6 7 8 9 10 6 C 0.000000 7 H 4.827560 0.000000 8 H 2.162708 4.802103 0.000000 9 H 3.404385 2.582416 2.474706 0.000000 10 C 4.292472 1.106969 4.623623 2.655110 0.000000 11 C 3.774162 3.962999 5.402294 4.740818 3.078281 12 H 2.148209 5.469843 4.299993 4.967250 4.704462 13 H 1.087690 5.892453 2.489191 4.300230 5.379957 14 H 4.163856 4.746194 5.890014 5.365491 3.742422 15 O 4.908872 3.501130 6.227309 5.018884 2.722852 16 O 6.584539 3.076907 7.196183 5.194842 2.640467 17 S 5.476635 2.401878 6.277493 4.500123 1.862661 18 H 4.101648 4.616131 5.878054 5.437160 3.897391 19 H 4.739484 1.755456 4.854975 2.774111 1.110601 11 12 13 14 15 11 C 0.000000 12 H 2.641766 0.000000 13 H 4.628958 2.475658 0.000000 14 H 1.092499 2.791514 4.917014 0.000000 15 O 1.404392 4.029210 5.856859 1.983322 0.000000 16 O 3.927069 6.351597 7.647842 4.220222 2.760565 17 S 2.749390 5.165223 6.529921 3.334643 1.600172 18 H 1.121383 2.642470 4.821426 1.809111 1.950957 19 H 3.730507 5.275584 5.802355 4.141867 3.376949 16 17 18 19 16 O 0.000000 17 S 1.467970 0.000000 18 H 4.692359 3.405919 0.000000 19 H 2.587168 2.412724 4.696743 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 -3.024658 -1.026437 -0.002304 2 6 0 -1.728929 -1.523006 -0.062059 3 6 0 -0.615244 -0.648969 -0.047453 4 6 0 -0.837658 0.738357 0.044476 5 6 0 -2.158000 1.226622 0.113443 6 6 0 -3.242201 0.357103 0.085461 7 1 0 0.843881 -2.032678 -0.862280 8 1 0 -3.872767 -1.708924 -0.020494 9 1 0 -1.565848 -2.598391 -0.126041 10 6 0 0.729110 -1.264204 -0.073828 11 6 0 0.255820 1.774102 0.069369 12 1 0 -2.331059 2.300792 0.167269 13 1 0 -4.257135 0.745950 0.127596 14 1 0 0.323480 2.288374 1.030878 15 8 0 1.562739 1.325640 -0.181947 16 8 0 3.231946 -0.736361 0.581349 17 16 0 2.199972 -0.139221 -0.275033 18 1 0 0.135774 2.527498 -0.752509 19 1 0 0.897205 -1.810725 0.878271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3740189 0.6622346 0.5308854 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 338.0557844142 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.010579 -0.001150 0.011638 Ang= 1.81 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) = -0.615669596672E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 -0.001565157 0.001595787 0.000442578 2 6 0.003729331 0.002065879 -0.001654298 3 6 -0.002334786 0.005839252 0.000284606 4 6 0.002450635 -0.002555047 -0.000922448 5 6 0.002155570 -0.000109314 -0.002272345 6 6 -0.000667538 -0.001699721 0.000036817 7 1 -0.002493781 0.001361946 -0.000497449 8 1 -0.000291243 -0.000050407 0.000008282 9 1 0.000328007 0.000343104 0.000099280 10 6 0.009409297 0.002861978 0.006703309 11 6 -0.010505456 -0.000648422 -0.001668280 12 1 -0.000042194 0.000313334 0.000876336 13 1 -0.000389770 0.000019333 0.000308538 14 1 -0.004468108 0.004341478 0.008690770 15 8 0.011255528 0.004095555 -0.002752654 16 8 -0.018087668 0.008777007 0.000504398 17 16 0.016207838 -0.023085065 -0.011926765 18 1 -0.004167841 -0.000980266 0.002635342 19 1 -0.000522664 -0.002486411 0.001103983 ------------------------------------------------------------------- Cartesian Forces: Max 0.023085065 RMS 0.005920394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017532080 RMS 0.003770071 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.21D-02 DEPred=-2.61D-02 R= 4.63D-01 Trust test= 4.63D-01 RLast= 8.54D-01 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00705 0.01274 0.01402 0.01658 Eigenvalues --- 0.02015 0.02039 0.02084 0.02129 0.02131 Eigenvalues --- 0.02165 0.02295 0.03801 0.04947 0.06466 Eigenvalues --- 0.07179 0.10887 0.11603 0.12195 0.12948 Eigenvalues --- 0.15637 0.15996 0.16000 0.16000 0.16031 Eigenvalues --- 0.21223 0.22000 0.22610 0.23195 0.24040 Eigenvalues --- 0.24512 0.24871 0.31895 0.32220 0.32723 Eigenvalues --- 0.32822 0.33528 0.34031 0.34849 0.34885 Eigenvalues --- 0.34956 0.35055 0.40504 0.40824 0.43915 Eigenvalues --- 0.44416 0.45958 0.46877 0.49189 0.57321 Eigenvalues --- 1.03938 RFO step: Lambda=-9.43161195D-03 EMin= 4.13337544D-03 Quartic linear search produced a step of 0.57610. Iteration 1 RMS(Cart)= 0.06818697 RMS(Int)= 0.04054662 Iteration 2 RMS(Cart)= 0.05356916 RMS(Int)= 0.00736508 Iteration 3 RMS(Cart)= 0.00542358 RMS(Int)= 0.00510355 Iteration 4 RMS(Cart)= 0.00002283 RMS(Int)= 0.00510353 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00510353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62466 0.00147 -0.00194 0.00211 0.00027 2.62493 R2 2.65182 -0.00219 0.00134 -0.00253 -0.00080 2.65103 R3 2.05747 0.00025 -0.00004 0.00065 0.00061 2.05808 R4 2.67545 -0.00287 0.00158 -0.00598 -0.00468 2.67077 R5 2.05897 -0.00028 0.00024 -0.00069 -0.00045 2.05852 R6 2.66082 -0.00515 0.00987 -0.00719 0.00204 2.66286 R7 2.79430 0.00133 -0.00316 -0.00009 -0.00430 2.79000 R8 2.66342 -0.00073 -0.00027 -0.00198 -0.00235 2.66106 R9 2.84658 -0.00523 0.00937 -0.00968 0.00029 2.84688 R10 2.62688 0.00051 -0.00111 0.00097 0.00015 2.62703 R11 2.05858 0.00034 -0.00042 0.00065 0.00023 2.05881 R12 2.05544 0.00038 -0.00030 0.00086 0.00057 2.05600 R13 2.09187 -0.00093 -0.00057 -0.00374 -0.00431 2.08756 R14 3.51992 -0.00627 -0.01836 -0.03378 -0.05229 3.46763 R15 2.09873 0.00204 0.00102 0.00797 0.00899 2.10772 R16 2.06452 0.00950 -0.02089 0.01524 -0.00565 2.05887 R17 2.65392 0.01753 -0.02897 0.02567 -0.00295 2.65097 R18 2.11911 -0.00206 0.01234 0.00368 0.01602 2.13512 R19 3.02389 0.01125 0.01890 0.03581 0.05520 3.07908 R20 2.77406 -0.01592 0.03747 0.01292 0.05040 2.82446 A1 2.09417 -0.00084 0.00145 -0.00124 0.00022 2.09439 A2 2.09656 0.00058 -0.00063 0.00150 0.00085 2.09741 A3 2.09245 0.00026 -0.00082 -0.00027 -0.00111 2.09134 A4 2.10911 0.00141 -0.00319 0.00215 -0.00170 2.10741 A5 2.08867 -0.00031 0.00124 0.00105 0.00258 2.09125 A6 2.08540 -0.00110 0.00195 -0.00313 -0.00088 2.08452 A7 2.07680 -0.00059 0.00269 -0.00050 0.00303 2.07983 A8 2.04667 -0.00347 0.00642 -0.00238 0.00609 2.05276 A9 2.15883 0.00403 -0.00939 0.00165 -0.01161 2.14722 A10 2.08576 0.00084 -0.00318 0.00116 -0.00204 2.08372 A11 2.16988 0.00179 0.00672 0.00461 0.00942 2.17929 A12 2.02754 -0.00263 -0.00344 -0.00562 -0.00745 2.02009 A13 2.10944 0.00059 -0.00056 0.00101 0.00002 2.10946 A14 2.08615 -0.00029 0.00004 -0.00027 -0.00021 2.08594 A15 2.08735 -0.00028 0.00042 -0.00008 0.00036 2.08771 A16 2.09100 -0.00141 0.00275 -0.00252 0.00045 2.09145 A17 2.09387 0.00060 -0.00145 0.00072 -0.00085 2.09302 A18 2.09830 0.00080 -0.00130 0.00183 0.00041 2.09872 A19 1.97774 -0.00116 0.02504 -0.00427 0.02464 2.00238 A20 2.05845 0.00015 -0.01389 -0.00868 -0.02295 2.03550 A21 1.90399 -0.00137 -0.00547 -0.00680 -0.01643 1.88756 A22 1.83431 -0.00067 0.00434 -0.00946 -0.00469 1.82961 A23 1.82689 0.00022 0.00145 0.00087 0.00245 1.82933 A24 1.84449 0.00314 -0.01103 0.03180 0.01998 1.86448 A25 1.96402 -0.00344 0.00998 -0.01016 0.00271 1.96673 A26 2.04093 -0.00244 0.01632 0.00090 0.01313 2.05406 A27 1.95210 -0.00243 0.01018 -0.03064 -0.02232 1.92978 A28 1.82366 0.00569 -0.02075 0.04750 0.02965 1.85331 A29 1.91284 0.00036 0.00618 -0.00681 -0.00140 1.91144 A30 1.75484 0.00344 -0.02603 0.00409 -0.02301 1.73183 A31 2.30949 -0.00423 -0.04468 -0.03502 -0.07865 2.23084 A32 1.80508 0.00007 0.03666 0.01786 0.04983 1.85491 A33 1.81979 -0.00558 0.08014 -0.00249 0.04778 1.86757 A34 2.23750 -0.00543 -0.24891 -0.21405 -0.45578 1.78172 D1 -0.00969 0.00001 -0.00411 0.00124 -0.00329 -0.01298 D2 3.13728 -0.00020 0.00207 -0.01322 -0.01233 3.12495 D3 3.13501 0.00016 -0.00333 0.00721 0.00405 3.13905 D4 -0.00121 -0.00006 0.00286 -0.00725 -0.00499 -0.00620 D5 -0.00096 0.00004 -0.00078 0.00380 0.00347 0.00251 D6 3.13665 0.00034 -0.00588 0.01437 0.00876 -3.13778 D7 3.13753 -0.00010 -0.00157 -0.00215 -0.00384 3.13369 D8 -0.00804 0.00019 -0.00666 0.00842 0.00145 -0.00659 D9 0.01268 -0.00003 0.00503 -0.00445 0.00038 0.01306 D10 3.11068 -0.00048 -0.00368 -0.03474 -0.04147 3.06920 D11 -3.13428 0.00018 -0.00114 0.01000 0.00940 -3.12488 D12 -0.03628 -0.00027 -0.00986 -0.02029 -0.03246 -0.06874 D13 -0.00512 0.00000 -0.00111 0.00267 0.00233 -0.00279 D14 -3.14141 -0.00096 0.01372 -0.03255 -0.01708 3.12469 D15 -3.10013 0.00069 0.00791 0.03514 0.04608 -3.05405 D16 0.04676 -0.00028 0.02274 -0.00008 0.02666 0.07343 D17 0.85497 -0.00131 -0.04518 -0.02359 -0.06882 0.78615 D18 3.00772 -0.00319 -0.02789 -0.04849 -0.07309 2.93463 D19 -1.17259 0.00000 -0.05818 -0.01770 -0.07566 -1.24825 D20 -2.33246 -0.00192 -0.05411 -0.05550 -0.11199 -2.44445 D21 -0.17971 -0.00380 -0.03682 -0.08040 -0.11627 -0.29598 D22 1.92317 -0.00062 -0.06711 -0.04960 -0.11884 1.80433 D23 -0.00538 0.00006 -0.00375 0.00233 -0.00219 -0.00757 D24 -3.12330 -0.00070 0.01722 -0.03036 -0.01317 -3.13647 D25 3.13133 0.00096 -0.01752 0.03476 0.01555 -3.13631 D26 0.01341 0.00020 0.00345 0.00207 0.00457 0.01798 D27 -1.96846 -0.00074 0.03455 0.01127 0.04607 -1.92239 D28 0.14288 0.00224 0.02723 0.06856 0.10061 0.24349 D29 2.15251 0.00327 0.01182 0.05158 0.06275 2.21526 D30 1.17827 -0.00168 0.04893 -0.02290 0.02728 1.20555 D31 -2.99358 0.00130 0.04161 0.03440 0.08182 -2.91176 D32 -0.98394 0.00233 0.02620 0.01741 0.04396 -0.93999 D33 0.00851 -0.00009 0.00473 -0.00561 -0.00072 0.00779 D34 -3.12909 -0.00038 0.00983 -0.01621 -0.00602 -3.13511 D35 3.12641 0.00067 -0.01626 0.02710 0.01026 3.13668 D36 -0.01119 0.00038 -0.01115 0.01650 0.00496 -0.00623 D37 0.12353 0.00395 0.01056 0.08537 0.09079 0.21432 D38 2.49336 -0.00587 -0.21452 -0.16111 -0.38528 2.10807 D39 2.34678 0.00191 0.03808 0.06486 0.10299 2.44977 D40 -1.56658 -0.00791 -0.18701 -0.18162 -0.37309 -1.93966 D41 -2.00992 0.00312 0.03715 0.07451 0.11168 -1.89824 D42 0.35991 -0.00670 -0.18794 -0.17197 -0.36439 -0.00449 D43 -0.19727 0.00039 -0.06078 -0.04204 -0.10945 -0.30672 D44 1.98639 -0.00118 -0.05307 -0.01659 -0.07148 1.91491 D45 -2.31396 0.00225 -0.06401 -0.00744 -0.07244 -2.38639 D46 0.06505 -0.00315 0.04008 -0.02922 0.01847 0.08352 D47 -2.04115 0.00904 0.08970 0.11490 0.17048 -1.87067 Item Value Threshold Converged? Maximum Force 0.017532 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 0.799734 0.001800 NO RMS Displacement 0.114579 0.001200 NO Predicted change in Energy=-1.044688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001526 -1.118686 -0.029078 2 6 0 -1.698329 -1.592610 -0.109930 3 6 0 -0.603350 -0.699043 -0.111539 4 6 0 -0.846689 0.685463 -0.013788 5 6 0 -2.173064 1.149051 0.079844 6 6 0 -3.241751 0.260047 0.067940 7 1 0 0.901617 -2.116919 -0.811052 8 1 0 -3.838500 -1.815522 -0.030953 9 1 0 -1.514508 -2.664656 -0.169480 10 6 0 0.753976 -1.279904 -0.105397 11 6 0 0.221362 1.747465 0.017314 12 1 0 -2.363822 2.219355 0.150667 13 1 0 -4.262861 0.629623 0.134788 14 1 0 0.308322 2.227541 0.991478 15 8 0 1.522225 1.374713 -0.352484 16 8 0 3.044327 -0.169227 0.746608 17 16 0 2.142478 -0.129175 -0.444614 18 1 0 0.025637 2.530541 -0.773297 19 1 0 0.938728 -1.720606 0.902408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389051 0.000000 3 C 2.436011 1.413309 0.000000 4 C 2.810429 2.433958 1.409123 0.000000 5 C 2.416784 2.788923 2.432300 1.408174 0.000000 6 C 1.402863 2.417877 2.813046 2.433923 1.390166 7 H 4.103958 2.743390 2.182800 3.397874 4.573174 8 H 1.089086 2.153197 3.423334 3.899507 3.402153 9 H 2.149642 1.089321 2.167303 3.419580 3.878173 10 C 3.759735 2.472166 1.476404 2.536373 3.808110 11 C 4.313234 3.854544 2.584987 1.506502 2.468863 12 H 3.403160 3.878385 3.418342 2.163692 1.089475 13 H 2.162037 3.402210 3.901032 3.419858 2.154083 14 H 4.816000 4.453459 3.257711 2.173157 2.855082 15 O 5.175514 4.385864 2.979360 2.490287 3.727330 16 O 6.168914 5.025183 3.784530 4.055700 5.422509 17 S 5.254768 4.123767 2.824051 3.127997 4.531316 18 H 4.799420 4.518018 3.356153 2.177641 2.733249 19 H 4.093357 2.827592 2.109427 3.133096 4.312168 6 7 8 9 10 6 C 0.000000 7 H 4.856963 0.000000 8 H 2.161915 4.813325 0.000000 9 H 3.404942 2.559157 2.478136 0.000000 10 C 4.285712 1.104690 4.624204 2.658508 0.000000 11 C 3.769367 4.010288 5.401823 4.744993 3.076313 12 H 2.148602 5.512828 4.299756 4.967635 4.693724 13 H 1.087989 5.925364 2.487225 4.300966 5.373326 14 H 4.162568 4.740828 5.881144 5.348282 3.701879 15 O 4.910672 3.575882 6.246467 5.056851 2.774572 16 O 6.337164 3.288011 7.119564 5.277249 2.684255 17 S 5.422558 2.371739 6.227920 4.458465 1.834989 18 H 4.066773 4.729446 5.862669 5.452222 3.936504 19 H 4.700609 1.759086 4.868477 2.838756 1.115357 11 12 13 14 15 11 C 0.000000 12 H 2.631281 0.000000 13 H 4.622946 2.476661 0.000000 14 H 1.089509 2.801318 4.917618 0.000000 15 O 1.402833 4.008484 5.853188 2.001777 0.000000 16 O 3.489228 5.942099 7.376143 3.645570 2.430751 17 S 2.725040 5.116316 6.476099 3.313699 1.629380 18 H 1.129859 2.580709 4.778004 1.812774 1.937214 19 H 3.650414 5.195694 5.759283 3.999150 3.390607 16 17 18 19 16 O 0.000000 17 S 1.494639 0.000000 18 H 4.325662 3.415134 0.000000 19 H 2.620038 2.407517 4.659825 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 -3.050909 -0.909312 0.015217 2 6 0 -1.787073 -1.481666 -0.052547 3 6 0 -0.627297 -0.673978 -0.054605 4 6 0 -0.765195 0.725873 0.029220 5 6 0 -2.053007 1.289804 0.109697 6 6 0 -3.186136 0.484540 0.098381 7 1 0 0.769695 -2.208635 -0.731256 8 1 0 -3.938443 -1.540493 0.013808 9 1 0 -1.684981 -2.565095 -0.101345 10 6 0 0.681841 -1.356257 -0.034065 11 6 0 0.380344 1.703855 0.058196 12 1 0 -2.162215 2.372128 0.169736 13 1 0 -4.176561 0.931279 0.154990 14 1 0 0.497607 2.185017 1.028640 15 8 0 1.651319 1.229850 -0.299410 16 8 0 3.044791 -0.414986 0.823665 17 16 0 2.155916 -0.317632 -0.373986 18 1 0 0.249606 2.492118 -0.740636 19 1 0 0.826354 -1.800287 0.978839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3719656 0.6791196 0.5513821 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 339.7024523627 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 0.025248 0.001621 0.014694 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666981894274E-01 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002210763 0.001513240 0.000485484 2 6 0.003388785 0.001225604 -0.002205902 3 6 -0.004061045 0.007253117 0.002187548 4 6 0.002504141 -0.003847506 0.000212738 5 6 0.001197074 0.000061295 -0.002141181 6 6 -0.001122190 -0.001946077 -0.000094715 7 1 -0.004702840 -0.000540234 -0.001233094 8 1 -0.000139093 -0.000075412 -0.000112391 9 1 0.000044143 0.000159288 -0.000143888 10 6 0.011595937 0.003337019 0.004845752 11 6 -0.011726968 0.002233938 -0.011765975 12 1 -0.000235752 0.000429328 0.000583348 13 1 -0.000331645 0.000105859 0.000189734 14 1 -0.001030341 0.002680763 0.010264085 15 8 0.001232783 0.008496607 -0.011750536 16 8 -0.014386559 -0.008625928 -0.018417987 17 16 0.024238626 -0.009804731 0.022580241 18 1 -0.004304308 -0.001013014 0.005493066 19 1 0.000050017 -0.001643157 0.001023671 ------------------------------------------------------------------- Cartesian Forces: Max 0.024238626 RMS 0.007007651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023128611 RMS 0.004357045 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.13D-03 DEPred=-1.04D-02 R= 4.91D-01 Trust test= 4.91D-01 RLast= 9.08D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.01232 0.01388 0.01660 0.01757 Eigenvalues --- 0.02020 0.02047 0.02093 0.02129 0.02133 Eigenvalues --- 0.02166 0.03694 0.03890 0.04970 0.06502 Eigenvalues --- 0.07219 0.10648 0.11592 0.12371 0.12996 Eigenvalues --- 0.14862 0.15999 0.15999 0.16000 0.16003 Eigenvalues --- 0.20887 0.21999 0.22553 0.22979 0.23979 Eigenvalues --- 0.24564 0.25109 0.31887 0.32229 0.32723 Eigenvalues --- 0.32829 0.33318 0.33789 0.34848 0.34884 Eigenvalues --- 0.34956 0.35054 0.40435 0.40834 0.42787 Eigenvalues --- 0.43984 0.45348 0.46011 0.46921 0.54954 Eigenvalues --- 0.97063 RFO step: Lambda=-4.72868653D-03 EMin= 7.30569979D-03 Quartic linear search produced a step of -0.26008. Iteration 1 RMS(Cart)= 0.03727018 RMS(Int)= 0.00160344 Iteration 2 RMS(Cart)= 0.00144291 RMS(Int)= 0.00074295 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00074295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62493 0.00189 -0.00007 0.00340 0.00329 2.62821 R2 2.65103 -0.00215 0.00021 -0.00258 -0.00248 2.64855 R3 2.05808 0.00016 -0.00016 0.00043 0.00027 2.05835 R4 2.67077 -0.00132 0.00122 -0.00360 -0.00232 2.66844 R5 2.05852 -0.00014 0.00012 -0.00029 -0.00018 2.05834 R6 2.66286 -0.00618 -0.00053 -0.01305 -0.01328 2.64958 R7 2.79000 0.00462 0.00112 0.00695 0.00829 2.79829 R8 2.66106 0.00073 0.00061 0.00037 0.00102 2.66209 R9 2.84688 -0.00478 -0.00008 -0.01240 -0.01246 2.83441 R10 2.62703 0.00097 -0.00004 0.00219 0.00209 2.62912 R11 2.05881 0.00050 -0.00006 0.00113 0.00107 2.05988 R12 2.05600 0.00036 -0.00015 0.00084 0.00069 2.05670 R13 2.08756 0.00057 0.00112 0.00139 0.00251 2.09007 R14 3.46763 -0.00329 0.01360 -0.01799 -0.00442 3.46321 R15 2.10772 0.00158 -0.00234 0.00335 0.00101 2.10873 R16 2.05887 0.01028 0.00147 0.02371 0.02518 2.08405 R17 2.65097 0.01608 0.00077 0.02844 0.02906 2.68003 R18 2.13512 -0.00380 -0.00417 -0.00988 -0.01404 2.12108 R19 3.07908 0.01890 -0.01436 0.03150 0.01693 3.09601 R20 2.82446 -0.02313 -0.01311 -0.01704 -0.03015 2.79431 A1 2.09439 -0.00095 -0.00006 -0.00199 -0.00207 2.09232 A2 2.09741 0.00049 -0.00022 0.00134 0.00113 2.09854 A3 2.09134 0.00045 0.00029 0.00064 0.00095 2.09229 A4 2.10741 0.00163 0.00044 0.00307 0.00365 2.11106 A5 2.09125 -0.00074 -0.00067 -0.00082 -0.00156 2.08969 A6 2.08452 -0.00090 0.00023 -0.00227 -0.00211 2.08241 A7 2.07983 -0.00081 -0.00079 -0.00115 -0.00222 2.07761 A8 2.05276 -0.00411 -0.00158 -0.00369 -0.00593 2.04683 A9 2.14722 0.00498 0.00302 0.00643 0.01018 2.15739 A10 2.08372 0.00095 0.00053 0.00256 0.00300 2.08672 A11 2.17929 0.00019 -0.00245 -0.00434 -0.00628 2.17301 A12 2.02009 -0.00114 0.00194 0.00192 0.00336 2.02345 A13 2.10946 0.00062 -0.00001 0.00079 0.00090 2.11036 A14 2.08594 -0.00013 0.00005 0.00038 0.00038 2.08633 A15 2.08771 -0.00049 -0.00009 -0.00110 -0.00124 2.08647 A16 2.09145 -0.00144 -0.00012 -0.00313 -0.00329 2.08816 A17 2.09302 0.00072 0.00022 0.00136 0.00160 2.09462 A18 2.09872 0.00073 -0.00011 0.00178 0.00169 2.10041 A19 2.00238 -0.00587 -0.00641 -0.03227 -0.03919 1.96319 A20 2.03550 0.00293 0.00597 0.00375 0.00968 2.04519 A21 1.88756 0.00049 0.00427 0.00627 0.01081 1.89838 A22 1.82961 0.00184 0.00122 0.00715 0.00820 1.83781 A23 1.82933 0.00056 -0.00064 0.00168 0.00099 1.83032 A24 1.86448 0.00016 -0.00520 0.01614 0.01083 1.87530 A25 1.96673 -0.00256 -0.00070 -0.01728 -0.01850 1.94823 A26 2.05406 -0.00194 -0.00341 -0.00656 -0.00933 2.04473 A27 1.92978 -0.00192 0.00581 -0.01336 -0.00748 1.92230 A28 1.85331 0.00205 -0.00771 0.01020 0.00177 1.85508 A29 1.91144 0.00005 0.00036 -0.00515 -0.00507 1.90637 A30 1.73183 0.00534 0.00598 0.03857 0.04473 1.77656 A31 2.23084 0.00004 0.02046 -0.00662 0.01329 2.24413 A32 1.85491 -0.00599 -0.01296 -0.01083 -0.02260 1.83231 A33 1.86757 -0.00812 -0.01243 -0.04270 -0.05061 1.81696 A34 1.78172 0.01106 0.11854 0.00808 0.12642 1.90814 D1 -0.01298 0.00027 0.00086 0.00596 0.00686 -0.00613 D2 3.12495 0.00018 0.00321 -0.00067 0.00268 3.12763 D3 3.13905 0.00017 -0.00105 0.00609 0.00499 -3.13914 D4 -0.00620 0.00008 0.00130 -0.00055 0.00081 -0.00538 D5 0.00251 0.00017 -0.00090 0.00798 0.00700 0.00951 D6 -3.13778 0.00008 -0.00228 0.00513 0.00280 -3.13497 D7 3.13369 0.00027 0.00100 0.00786 0.00885 -3.14064 D8 -0.00659 0.00018 -0.00038 0.00501 0.00466 -0.00193 D9 0.01306 -0.00063 -0.00010 -0.02045 -0.02049 -0.00742 D10 3.06920 0.00043 0.01079 0.00002 0.01115 3.08035 D11 -3.12488 -0.00054 -0.00244 -0.01385 -0.01632 -3.14121 D12 -0.06874 0.00052 0.00844 0.00662 0.01531 -0.05343 D13 -0.00279 0.00056 -0.00061 0.02096 0.02018 0.01740 D14 3.12469 0.00055 0.00444 0.03394 0.03807 -3.12042 D15 -3.05405 -0.00007 -0.01198 -0.00013 -0.01270 -3.06675 D16 0.07343 -0.00009 -0.00693 0.01285 0.00519 0.07861 D17 0.78615 -0.00172 0.01790 -0.04100 -0.02320 0.76296 D18 2.93463 -0.00181 0.01901 -0.05655 -0.03812 2.89651 D19 -1.24825 0.00075 0.01968 -0.02811 -0.00847 -1.25673 D20 -2.44445 -0.00094 0.02913 -0.02011 0.00931 -2.43514 D21 -0.29598 -0.00103 0.03024 -0.03565 -0.00561 -0.30159 D22 1.80433 0.00152 0.03091 -0.00722 0.02404 1.82837 D23 -0.00757 -0.00012 0.00057 -0.00737 -0.00668 -0.01424 D24 -3.13647 -0.00041 0.00342 -0.01429 -0.01085 3.13586 D25 -3.13631 -0.00012 -0.00404 -0.01914 -0.02299 3.12389 D26 0.01798 -0.00041 -0.00119 -0.02607 -0.02717 -0.00919 D27 -1.92239 0.00027 -0.01198 0.04115 0.02906 -1.89333 D28 0.24349 -0.00082 -0.02617 0.03415 0.00730 0.25078 D29 2.21526 0.00346 -0.01632 0.07016 0.05378 2.26904 D30 1.20555 0.00028 -0.00709 0.05371 0.04636 1.25191 D31 -2.91176 -0.00082 -0.02128 0.04671 0.02460 -2.88716 D32 -0.93999 0.00346 -0.01143 0.08272 0.07109 -0.86890 D33 0.00779 -0.00026 0.00019 -0.00728 -0.00713 0.00066 D34 -3.13511 -0.00017 0.00157 -0.00443 -0.00292 -3.13804 D35 3.13668 0.00003 -0.00267 -0.00034 -0.00294 3.13374 D36 -0.00623 0.00012 -0.00129 0.00252 0.00127 -0.00496 D37 0.21432 -0.00082 -0.02361 0.00886 -0.01375 0.20057 D38 2.10807 0.00575 0.10020 -0.00413 0.09732 2.20539 D39 2.44977 -0.00497 -0.02678 -0.02545 -0.05212 2.39764 D40 -1.93966 0.00160 0.09703 -0.03845 0.05894 -1.88072 D41 -1.89824 -0.00350 -0.02905 -0.01410 -0.04304 -1.94128 D42 -0.00449 0.00307 0.09477 -0.02709 0.06803 0.06354 D43 -0.30672 0.00081 0.02846 -0.06115 -0.03186 -0.33857 D44 1.91491 -0.00235 0.01859 -0.08074 -0.06227 1.85265 D45 -2.38639 0.00040 0.01884 -0.06829 -0.04929 -2.43568 D46 0.08352 -0.00034 -0.00480 0.03758 0.03151 0.11503 D47 -1.87067 0.00623 -0.04434 0.08503 0.04536 -1.82531 Item Value Threshold Converged? Maximum Force 0.023129 0.000450 NO RMS Force 0.004357 0.000300 NO Maximum Displacement 0.261353 0.001800 NO RMS Displacement 0.037094 0.001200 NO Predicted change in Energy=-3.848798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993632 -1.117772 -0.038478 2 6 0 -1.682842 -1.578098 -0.103505 3 6 0 -0.595006 -0.678054 -0.081085 4 6 0 -0.851745 0.697998 -0.000852 5 6 0 -2.182590 1.153290 0.076873 6 6 0 -3.246802 0.257331 0.058176 7 1 0 0.873136 -2.096210 -0.789598 8 1 0 -3.823939 -1.822587 -0.054337 9 1 0 -1.488526 -2.648064 -0.165397 10 6 0 0.766812 -1.259556 -0.074070 11 6 0 0.206565 1.760858 0.004825 12 1 0 -2.381551 2.222873 0.144656 13 1 0 -4.271534 0.619504 0.115418 14 1 0 0.306982 2.229124 0.998244 15 8 0 1.513778 1.374735 -0.386881 16 8 0 3.080989 -0.307529 0.703143 17 16 0 2.161718 -0.129050 -0.441232 18 1 0 -0.035945 2.551751 -0.753804 19 1 0 0.958402 -1.713089 0.927339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390791 0.000000 3 C 2.438970 1.412080 0.000000 4 C 2.808223 2.425258 1.402095 0.000000 5 C 2.414294 2.782582 2.428825 1.408716 0.000000 6 C 1.401551 2.416798 2.815379 2.435974 1.391272 7 H 4.058746 2.696699 2.160694 3.377119 4.543950 8 H 1.089232 2.155572 3.425884 3.897454 3.401042 9 H 2.150174 1.089228 2.164816 3.410088 3.871784 10 C 3.763285 2.470454 1.480792 2.541084 3.813605 11 C 4.304608 3.837997 2.568693 1.499908 2.466251 12 H 3.401189 3.872616 3.414392 2.164883 1.090040 13 H 2.162139 3.402750 3.903732 3.422665 2.156408 14 H 4.813581 4.434884 3.229585 2.164529 2.864318 15 O 5.162433 4.360952 2.958787 2.490520 3.731922 16 O 6.173129 4.995910 3.776936 4.119841 5.498315 17 S 5.264734 4.122432 2.833839 3.155773 4.559149 18 H 4.767075 4.493419 3.346153 2.160756 2.693289 19 H 4.111664 2.838492 2.121626 3.154602 4.336503 6 7 8 9 10 6 C 0.000000 7 H 4.819934 0.000000 8 H 2.161436 4.762142 0.000000 9 H 3.403358 2.504319 2.479497 0.000000 10 C 4.292731 1.106017 4.625191 2.650065 0.000000 11 C 3.766853 3.994045 5.393472 4.726616 3.072947 12 H 2.149300 5.488195 4.299515 4.961820 4.699717 13 H 1.088357 5.887426 2.488567 4.301278 5.380679 14 H 4.171460 4.714385 5.881225 5.325869 3.678613 15 O 4.910171 3.552472 6.230945 5.024519 2.755957 16 O 6.385608 3.209715 7.109656 5.207008 2.620273 17 S 5.445254 2.377293 6.232644 4.443625 1.832653 18 H 4.029054 4.736164 5.828636 5.430865 3.953799 19 H 4.724589 1.761228 4.883285 2.838258 1.115894 11 12 13 14 15 11 C 0.000000 12 H 2.632747 0.000000 13 H 4.622585 2.478645 0.000000 14 H 1.102832 2.820790 4.932856 0.000000 15 O 1.418213 4.021872 5.855980 2.026057 0.000000 16 O 3.609457 6.046005 7.434003 3.770518 2.544468 17 S 2.755601 5.149378 6.500533 3.327630 1.638337 18 H 1.122427 2.533231 4.735962 1.814210 1.980313 19 H 3.672138 5.221080 5.783808 3.996301 3.401511 16 17 18 19 16 O 0.000000 17 S 1.478684 0.000000 18 H 4.473640 3.480534 0.000000 19 H 2.555629 2.414568 4.690825 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 -3.032297 -0.955535 -0.012698 2 6 0 -1.750266 -1.491538 -0.070987 3 6 0 -0.611745 -0.657081 -0.033309 4 6 0 -0.788000 0.731067 0.055300 5 6 0 -2.090451 1.263130 0.126092 6 6 0 -3.205181 0.431339 0.092351 7 1 0 0.776482 -2.153922 -0.741046 8 1 0 -3.902347 -1.610268 -0.040338 9 1 0 -1.618525 -2.570601 -0.139434 10 6 0 0.713528 -1.317552 -0.020076 11 6 0 0.330732 1.729905 0.077235 12 1 0 -2.226899 2.342042 0.200390 13 1 0 -4.207347 0.852624 0.144342 14 1 0 0.450270 2.184432 1.074910 15 8 0 1.616227 1.270497 -0.307182 16 8 0 3.073085 -0.508527 0.782293 17 16 0 2.175296 -0.268305 -0.367827 18 1 0 0.141259 2.539017 -0.677272 19 1 0 0.869959 -1.788621 0.979345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3649524 0.6760907 0.5478013 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 339.3644729560 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008902 -0.000266 -0.006267 Ang= -1.25 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) = -0.710080803437E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382242 -0.000160007 0.000291114 2 6 0.000345415 -0.000320706 -0.000753217 3 6 -0.001012098 0.001701900 0.000724306 4 6 0.000216723 -0.001400236 -0.000782447 5 6 -0.000613221 0.000025485 -0.001301899 6 6 -0.000201678 -0.000038150 -0.000081714 7 1 -0.002192147 -0.001039914 -0.000621025 8 1 0.000113787 -0.000087152 -0.000134868 9 1 -0.000230591 -0.000088238 -0.000062416 10 6 0.004542846 0.001303490 0.001479819 11 6 -0.001776530 0.000865894 -0.001369735 12 1 -0.000157096 0.000093187 0.000294326 13 1 -0.000001495 0.000117032 0.000172451 14 1 0.000321934 0.000621586 0.004004024 15 8 -0.003416792 0.008130939 -0.007865054 16 8 -0.009246595 0.000190927 -0.009697887 17 16 0.012527696 -0.008421890 0.012645380 18 1 0.001138787 -0.001148641 0.002772123 19 1 0.000023298 -0.000345505 0.000286721 ------------------------------------------------------------------- Cartesian Forces: Max 0.012645380 RMS 0.003701855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013276814 RMS 0.001815771 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.31D-03 DEPred=-3.85D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 8.4853D-01 8.4396D-01 Trust test= 1.12D+00 RLast= 2.81D-01 DXMaxT set to 8.44D-01 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.01140 0.01387 0.01659 0.01711 Eigenvalues --- 0.02020 0.02048 0.02097 0.02129 0.02134 Eigenvalues --- 0.02166 0.03803 0.04385 0.05176 0.06496 Eigenvalues --- 0.07408 0.10544 0.11489 0.12339 0.13091 Eigenvalues --- 0.14043 0.15999 0.15999 0.16000 0.16013 Eigenvalues --- 0.20816 0.22000 0.22564 0.23060 0.23875 Eigenvalues --- 0.24595 0.25182 0.31617 0.32247 0.32702 Eigenvalues --- 0.32724 0.32958 0.33775 0.34847 0.34885 Eigenvalues --- 0.34956 0.35054 0.40353 0.40815 0.41418 Eigenvalues --- 0.44004 0.45153 0.45983 0.46917 0.51929 Eigenvalues --- 0.90222 RFO step: Lambda=-2.08000603D-03 EMin= 7.05113971D-03 Quartic linear search produced a step of 0.39486. Iteration 1 RMS(Cart)= 0.04238292 RMS(Int)= 0.00183562 Iteration 2 RMS(Cart)= 0.00203400 RMS(Int)= 0.00043210 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00043208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62821 0.00014 0.00130 0.00024 0.00163 2.62984 R2 2.64855 0.00001 -0.00098 0.00109 0.00027 2.64881 R3 2.05835 -0.00003 0.00011 -0.00010 0.00001 2.05836 R4 2.66844 0.00050 -0.00092 0.00154 0.00057 2.66901 R5 2.05834 0.00005 -0.00007 0.00030 0.00023 2.05857 R6 2.64958 -0.00067 -0.00524 -0.00148 -0.00677 2.64281 R7 2.79829 0.00131 0.00327 0.00341 0.00706 2.80535 R8 2.66209 0.00097 0.00040 0.00256 0.00286 2.66495 R9 2.83441 0.00090 -0.00492 0.00493 -0.00026 2.83416 R10 2.62912 0.00016 0.00083 0.00055 0.00143 2.63056 R11 2.05988 0.00014 0.00042 0.00047 0.00089 2.06077 R12 2.05670 0.00005 0.00027 0.00013 0.00041 2.05710 R13 2.09007 0.00098 0.00099 0.00444 0.00543 2.09550 R14 3.46321 -0.00102 -0.00174 -0.01050 -0.01192 3.45129 R15 2.10873 0.00040 0.00040 0.00098 0.00138 2.11011 R16 2.08405 0.00390 0.00994 0.01224 0.02218 2.10623 R17 2.68003 0.00214 0.01148 -0.00114 0.00993 2.68996 R18 2.12108 -0.00293 -0.00555 -0.01180 -0.01735 2.10373 R19 3.09601 0.00889 0.00668 0.02643 0.03293 3.12894 R20 2.79431 -0.01328 -0.01190 -0.01318 -0.02508 2.76923 A1 2.09232 -0.00017 -0.00082 -0.00031 -0.00107 2.09125 A2 2.09854 -0.00007 0.00045 -0.00103 -0.00061 2.09793 A3 2.09229 0.00024 0.00037 0.00135 0.00170 2.09398 A4 2.11106 0.00025 0.00144 -0.00098 0.00030 2.11135 A5 2.08969 -0.00037 -0.00062 -0.00161 -0.00215 2.08754 A6 2.08241 0.00012 -0.00083 0.00258 0.00182 2.08423 A7 2.07761 0.00008 -0.00088 0.00211 0.00111 2.07872 A8 2.04683 -0.00117 -0.00234 0.00162 -0.00024 2.04659 A9 2.15739 0.00109 0.00402 -0.00344 -0.00011 2.15728 A10 2.08672 -0.00030 0.00118 -0.00148 -0.00004 2.08668 A11 2.17301 0.00030 -0.00248 -0.00365 -0.00736 2.16566 A12 2.02345 0.00001 0.00133 0.00515 0.00739 2.03084 A13 2.11036 0.00025 0.00035 -0.00008 0.00002 2.11038 A14 2.08633 0.00003 0.00015 0.00126 0.00151 2.08784 A15 2.08647 -0.00027 -0.00049 -0.00111 -0.00150 2.08496 A16 2.08816 -0.00010 -0.00130 0.00060 -0.00068 2.08748 A17 2.09462 0.00017 0.00063 0.00064 0.00127 2.09588 A18 2.10041 -0.00007 0.00067 -0.00124 -0.00058 2.09983 A19 1.96319 -0.00198 -0.01547 -0.01594 -0.03107 1.93212 A20 2.04519 0.00032 0.00382 -0.00681 -0.00333 2.04186 A21 1.89838 0.00001 0.00427 -0.00011 0.00387 1.90224 A22 1.83781 0.00132 0.00324 0.01297 0.01603 1.85384 A23 1.83032 0.00011 0.00039 0.00199 0.00215 1.83247 A24 1.87530 0.00030 0.00427 0.00989 0.01415 1.88945 A25 1.94823 -0.00040 -0.00730 0.00268 -0.00437 1.94386 A26 2.04473 0.00012 -0.00369 -0.00393 -0.00979 2.03493 A27 1.92230 0.00057 -0.00295 0.00738 0.00504 1.92733 A28 1.85508 0.00052 0.00070 0.00229 0.00370 1.85878 A29 1.90637 -0.00008 -0.00200 0.00102 -0.00123 1.90514 A30 1.77656 -0.00076 0.01766 -0.01035 0.00781 1.78437 A31 2.24413 -0.00201 0.00525 -0.02734 -0.02427 2.21986 A32 1.83231 -0.00021 -0.00893 0.00710 -0.00291 1.82940 A33 1.81696 -0.00200 -0.01999 -0.00461 -0.02435 1.79261 A34 1.90814 0.00155 0.04992 -0.02356 0.02701 1.93515 D1 -0.00613 0.00005 0.00271 0.00165 0.00430 -0.00183 D2 3.12763 0.00001 0.00106 -0.00008 0.00089 3.12851 D3 -3.13914 0.00002 0.00197 0.00049 0.00245 -3.13669 D4 -0.00538 -0.00002 0.00032 -0.00124 -0.00096 -0.00634 D5 0.00951 0.00005 0.00276 0.00387 0.00664 0.01615 D6 -3.13497 0.00011 0.00111 0.00762 0.00874 -3.12623 D7 -3.14064 0.00008 0.00350 0.00501 0.00847 -3.13217 D8 -0.00193 0.00014 0.00184 0.00876 0.01058 0.00864 D9 -0.00742 -0.00013 -0.00809 -0.00834 -0.01641 -0.02383 D10 3.08035 -0.00008 0.00440 -0.00255 0.00163 3.08198 D11 -3.14121 -0.00009 -0.00645 -0.00660 -0.01299 3.12899 D12 -0.05343 -0.00004 0.00605 -0.00081 0.00505 -0.04839 D13 0.01740 0.00011 0.00797 0.00944 0.01742 0.03482 D14 -3.12042 -0.00008 0.01503 0.00330 0.01829 -3.10213 D15 -3.06675 0.00013 -0.00502 0.00308 -0.00183 -3.06858 D16 0.07861 -0.00005 0.00205 -0.00306 -0.00096 0.07766 D17 0.76296 -0.00099 -0.00916 -0.05294 -0.06220 0.70076 D18 2.89651 -0.00062 -0.01505 -0.05432 -0.06927 2.82723 D19 -1.25673 0.00002 -0.00334 -0.04612 -0.04954 -1.30627 D20 -2.43514 -0.00097 0.00368 -0.04667 -0.04323 -2.47837 D21 -0.30159 -0.00061 -0.00221 -0.04805 -0.05031 -0.35190 D22 1.82837 0.00003 0.00949 -0.03985 -0.03058 1.79779 D23 -0.01424 -0.00002 -0.00264 -0.00406 -0.00674 -0.02099 D24 3.13586 -0.00023 -0.00429 -0.01480 -0.01912 3.11675 D25 3.12389 0.00016 -0.00908 0.00154 -0.00758 3.11631 D26 -0.00919 -0.00005 -0.01073 -0.00920 -0.01995 -0.02914 D27 -1.89333 0.00072 0.01147 0.08998 0.10186 -1.79147 D28 0.25078 0.00119 0.00288 0.09231 0.09544 0.34622 D29 2.26904 0.00070 0.02124 0.08178 0.10290 2.37194 D30 1.25191 0.00054 0.01831 0.08406 0.10272 1.35463 D31 -2.88716 0.00101 0.00971 0.08639 0.09630 -2.79086 D32 -0.86890 0.00052 0.02807 0.07586 0.10376 -0.76514 D33 0.00066 -0.00006 -0.00282 -0.00267 -0.00546 -0.00480 D34 -3.13804 -0.00013 -0.00115 -0.00643 -0.00757 3.13758 D35 3.13374 0.00015 -0.00116 0.00809 0.00690 3.14064 D36 -0.00496 0.00008 0.00050 0.00432 0.00479 -0.00017 D37 0.20057 -0.00010 -0.00543 0.01705 0.01117 0.21174 D38 2.20539 0.00071 0.03843 -0.00815 0.02997 2.23536 D39 2.39764 -0.00141 -0.02058 0.00183 -0.01916 2.37848 D40 -1.88072 -0.00060 0.02327 -0.02337 -0.00036 -1.88108 D41 -1.94128 -0.00058 -0.01699 0.01396 -0.00321 -1.94449 D42 0.06354 0.00023 0.02686 -0.01124 0.01559 0.07913 D43 -0.33857 -0.00123 -0.01258 -0.12619 -0.13826 -0.47683 D44 1.85265 -0.00124 -0.02459 -0.12353 -0.14805 1.70460 D45 -2.43568 -0.00146 -0.01946 -0.12587 -0.14478 -2.58046 D46 0.11503 0.00075 0.01244 0.07068 0.08249 0.19753 D47 -1.82531 0.00248 0.01791 0.08249 0.10041 -1.72491 Item Value Threshold Converged? Maximum Force 0.013277 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.181404 0.001800 NO RMS Displacement 0.042614 0.001200 NO Predicted change in Energy=-1.328543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991689 -1.118837 -0.058977 2 6 0 -1.677749 -1.574990 -0.105708 3 6 0 -0.592771 -0.671960 -0.059079 4 6 0 -0.852574 0.700651 0.006374 5 6 0 -2.186543 1.154063 0.067202 6 6 0 -3.249357 0.255553 0.037985 7 1 0 0.842720 -2.120470 -0.721295 8 1 0 -3.818934 -1.826695 -0.091191 9 1 0 -1.481299 -2.644626 -0.168706 10 6 0 0.773760 -1.251509 -0.035881 11 6 0 0.211006 1.758048 0.011317 12 1 0 -2.389723 2.222883 0.141778 13 1 0 -4.275189 0.616142 0.089279 14 1 0 0.375508 2.163968 1.036224 15 8 0 1.490460 1.377225 -0.482876 16 8 0 3.076262 -0.305343 0.645140 17 16 0 2.153060 -0.140176 -0.480848 18 1 0 -0.067065 2.592057 -0.671637 19 1 0 0.974388 -1.668527 0.980333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391653 0.000000 3 C 2.440186 1.412379 0.000000 4 C 2.809025 2.423225 1.398515 0.000000 5 C 2.414592 2.781456 2.427017 1.410232 0.000000 6 C 1.401693 2.416917 2.815519 2.437966 1.392030 7 H 4.018038 2.651275 2.144142 3.370793 4.529980 8 H 1.089236 2.155978 3.426744 3.898242 3.402162 9 H 2.149733 1.089349 2.166312 3.408347 3.870796 10 C 3.767857 2.473744 1.484528 2.541196 3.815861 11 C 4.305655 3.832784 2.560460 1.499772 2.473088 12 H 3.401434 3.871950 3.413135 2.167568 1.090514 13 H 2.163217 3.403789 3.904026 3.424662 2.156917 14 H 4.828487 4.415844 3.190570 2.170270 2.919420 15 O 5.147784 4.346881 2.952730 2.487353 3.724612 16 O 6.162596 4.977590 3.753950 4.105582 5.491903 17 S 5.253970 4.107861 2.828476 3.158831 4.561531 18 H 4.764401 4.503206 3.362351 2.157346 2.665689 19 H 4.136676 2.867414 2.128264 3.146329 4.335009 6 7 8 9 10 6 C 0.000000 7 H 4.792398 0.000000 8 H 2.162605 4.713211 0.000000 9 H 3.402909 2.445641 2.477813 0.000000 10 C 4.296762 1.108891 4.628903 2.653998 0.000000 11 C 3.772574 3.997334 5.394563 4.720153 3.062083 12 H 2.149449 5.482544 4.300698 4.961278 4.702189 13 H 1.088572 5.859955 2.491625 4.301743 5.384763 14 H 4.216417 4.654413 5.898288 5.293596 3.601874 15 O 4.898500 3.565147 6.213549 5.010522 2.761106 16 O 6.379396 3.185991 7.099326 5.187095 2.580802 17 S 5.441682 2.386707 6.217789 4.424734 1.826342 18 H 4.011209 4.799801 5.825703 5.447555 3.985496 19 H 4.736045 1.765538 4.914175 2.881572 1.116622 11 12 13 14 15 11 C 0.000000 12 H 2.645163 0.000000 13 H 4.629901 2.477772 0.000000 14 H 1.114570 2.906890 4.992139 0.000000 15 O 1.423465 4.020093 5.843742 2.041996 0.000000 16 O 3.587340 6.043368 7.429802 3.680288 2.572591 17 S 2.759901 5.158351 6.497650 3.281810 1.655762 18 H 1.113249 2.488508 4.710790 1.815468 1.984271 19 H 3.641861 5.211860 5.794113 3.879406 3.418174 16 17 18 19 16 O 0.000000 17 S 1.465412 0.000000 18 H 4.473180 3.525685 0.000000 19 H 2.527548 2.420779 4.686812 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 -3.025636 -0.960998 -0.042349 2 6 0 -1.739238 -1.490749 -0.077596 3 6 0 -0.605436 -0.651933 -0.002141 4 6 0 -0.787641 0.732201 0.080431 5 6 0 -2.094397 1.260159 0.129450 6 6 0 -3.206075 0.424339 0.071782 7 1 0 0.754950 -2.170456 -0.666055 8 1 0 -3.891258 -1.619910 -0.096835 9 1 0 -1.603070 -2.568850 -0.154016 10 6 0 0.725402 -1.308871 0.031396 11 6 0 0.334205 1.726935 0.116246 12 1 0 -2.237502 2.337663 0.217339 13 1 0 -4.210370 0.842169 0.114174 14 1 0 0.506329 2.108090 1.149377 15 8 0 1.597097 1.280755 -0.365711 16 8 0 3.067672 -0.505620 0.758788 17 16 0 2.172161 -0.271892 -0.377373 18 1 0 0.114206 2.585153 -0.557835 19 1 0 0.886884 -1.751164 1.043890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3627672 0.6779592 0.5494482 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 339.4806509253 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000484 -0.000341 -0.000856 Ang= -0.12 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) = -0.730151699457E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719915 -0.000397011 0.000033625 2 6 -0.000808958 -0.000368956 0.000093978 3 6 0.000435901 -0.001477650 -0.000230781 4 6 -0.001220899 0.001686467 -0.000857392 5 6 -0.000428193 -0.000453510 -0.000336642 6 6 0.000626521 0.000620031 0.000110308 7 1 0.000325817 -0.000585293 0.000354439 8 1 0.000133262 0.000049411 -0.000057594 9 1 -0.000137346 0.000051361 0.000021664 10 6 -0.002563337 -0.000569648 -0.000803212 11 6 0.002599670 -0.000066483 0.006711247 12 1 0.000150405 -0.000189899 -0.000312855 13 1 0.000142893 0.000000791 -0.000048245 14 1 -0.000406421 -0.001462049 -0.001139587 15 8 -0.004793292 0.002594799 -0.006798724 16 8 -0.000524926 0.001191015 -0.001056102 17 16 0.003952713 -0.002217928 0.004612277 18 1 0.001497848 0.001050693 0.000170199 19 1 0.000298427 0.000543861 -0.000466602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006798724 RMS 0.001866345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002451239 RMS 0.000742483 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.01D-03 DEPred=-1.33D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 1.4194D+00 1.2249D+00 Trust test= 1.51D+00 RLast= 4.08D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00946 0.01412 0.01534 0.01670 Eigenvalues --- 0.02020 0.02047 0.02106 0.02129 0.02134 Eigenvalues --- 0.02166 0.03725 0.04454 0.05242 0.06513 Eigenvalues --- 0.07412 0.10818 0.11417 0.12726 0.12999 Eigenvalues --- 0.15758 0.15999 0.16000 0.16008 0.16044 Eigenvalues --- 0.21088 0.22000 0.22558 0.22915 0.23929 Eigenvalues --- 0.24580 0.25018 0.31895 0.32558 0.32723 Eigenvalues --- 0.32845 0.33721 0.34327 0.34870 0.34891 Eigenvalues --- 0.34959 0.35061 0.40579 0.40810 0.43195 Eigenvalues --- 0.44297 0.45747 0.46160 0.47313 0.51858 Eigenvalues --- 0.94824 RFO step: Lambda=-2.15555424D-03 EMin= 3.25023142D-03 Quartic linear search produced a step of 1.03776. Iteration 1 RMS(Cart)= 0.07814105 RMS(Int)= 0.01823576 Iteration 2 RMS(Cart)= 0.01888222 RMS(Int)= 0.00262874 Iteration 3 RMS(Cart)= 0.00041526 RMS(Int)= 0.00260460 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00260460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62984 -0.00083 0.00169 -0.00166 0.00068 2.63052 R2 2.64881 0.00035 0.00028 0.00066 0.00197 2.65079 R3 2.05836 -0.00013 0.00001 -0.00046 -0.00045 2.05791 R4 2.66901 0.00024 0.00059 -0.00067 -0.00046 2.66855 R5 2.05857 -0.00008 0.00024 -0.00055 -0.00031 2.05826 R6 2.64281 0.00170 -0.00702 0.00307 -0.00453 2.63828 R7 2.80535 -0.00037 0.00733 0.00143 0.01092 2.81627 R8 2.66495 -0.00059 0.00297 -0.00314 -0.00081 2.66414 R9 2.83416 0.00084 -0.00027 -0.00087 -0.00288 2.83128 R10 2.63056 -0.00073 0.00149 -0.00208 -0.00021 2.63035 R11 2.06077 -0.00024 0.00093 -0.00088 0.00005 2.06082 R12 2.05710 -0.00014 0.00042 -0.00040 0.00002 2.05712 R13 2.09550 0.00026 0.00564 0.00078 0.00642 2.10192 R14 3.45129 0.00140 -0.01238 0.00553 -0.00472 3.44656 R15 2.11011 -0.00057 0.00143 -0.00161 -0.00018 2.10993 R16 2.10623 -0.00164 0.02302 -0.00446 0.01856 2.12479 R17 2.68996 -0.00147 0.01030 0.00004 0.00785 2.69781 R18 2.10373 0.00031 -0.01800 0.00211 -0.01589 2.08785 R19 3.12894 0.00230 0.03417 0.01712 0.05036 3.17930 R20 2.76923 -0.00128 -0.02603 -0.00073 -0.02676 2.74246 A1 2.09125 0.00022 -0.00111 0.00125 0.00060 2.09185 A2 2.09793 -0.00016 -0.00064 -0.00075 -0.00162 2.09631 A3 2.09398 -0.00006 0.00176 -0.00049 0.00104 2.09502 A4 2.11135 -0.00037 0.00031 -0.00259 -0.00327 2.10809 A5 2.08754 0.00005 -0.00223 0.00068 -0.00106 2.08648 A6 2.08423 0.00031 0.00189 0.00193 0.00431 2.08855 A7 2.07872 0.00009 0.00115 0.00103 0.00215 2.08087 A8 2.04659 0.00030 -0.00025 0.00544 0.00922 2.05581 A9 2.15728 -0.00041 -0.00012 -0.00710 -0.01139 2.14589 A10 2.08668 -0.00033 -0.00004 0.00072 0.00241 2.08909 A11 2.16566 0.00018 -0.00764 -0.00659 -0.02227 2.14339 A12 2.03084 0.00015 0.00767 0.00594 0.01981 2.05065 A13 2.11038 0.00001 0.00002 -0.00162 -0.00314 2.10723 A14 2.08784 -0.00012 0.00157 -0.00048 0.00181 2.08965 A15 2.08496 0.00012 -0.00156 0.00210 0.00126 2.08623 A16 2.08748 0.00039 -0.00071 0.00146 0.00095 2.08843 A17 2.09588 -0.00015 0.00131 -0.00055 0.00066 2.09655 A18 2.09983 -0.00024 -0.00060 -0.00091 -0.00161 2.09821 A19 1.93212 0.00058 -0.03225 0.00857 -0.02189 1.91023 A20 2.04186 -0.00006 -0.00345 -0.00677 -0.01190 2.02996 A21 1.90224 -0.00001 0.00401 -0.00095 0.00227 1.90451 A22 1.85384 -0.00013 0.01663 0.00034 0.01697 1.87081 A23 1.83247 -0.00015 0.00223 -0.00165 0.00004 1.83251 A24 1.88945 -0.00026 0.01468 0.00086 0.01604 1.90549 A25 1.94386 0.00013 -0.00454 0.00038 -0.00213 1.94173 A26 2.03493 -0.00002 -0.01016 -0.01567 -0.03901 1.99592 A27 1.92733 0.00084 0.00523 0.00681 0.01614 1.94347 A28 1.85878 0.00076 0.00384 0.02027 0.02863 1.88741 A29 1.90514 -0.00015 -0.00128 -0.00080 -0.00292 1.90222 A30 1.78437 -0.00170 0.00811 -0.01104 0.00086 1.78524 A31 2.21986 -0.00056 -0.02518 -0.02394 -0.06140 2.15847 A32 1.82940 0.00002 -0.00302 -0.00421 -0.01451 1.81488 A33 1.79261 0.00206 -0.02527 0.02239 -0.00285 1.78976 A34 1.93515 -0.00097 0.02803 -0.01301 0.01806 1.95321 D1 -0.00183 -0.00006 0.00446 -0.00414 0.00019 -0.00164 D2 3.12851 -0.00001 0.00092 -0.00207 -0.00132 3.12719 D3 -3.13669 -0.00009 0.00254 -0.00560 -0.00310 -3.13979 D4 -0.00634 -0.00005 -0.00100 -0.00354 -0.00461 -0.01096 D5 0.01615 -0.00005 0.00689 -0.00272 0.00417 0.02032 D6 -3.12623 -0.00005 0.00907 -0.00187 0.00726 -3.11897 D7 -3.13217 -0.00002 0.00879 -0.00126 0.00745 -3.12472 D8 0.00864 -0.00002 0.01097 -0.00041 0.01053 0.01918 D9 -0.02383 0.00018 -0.01703 0.01008 -0.00682 -0.03065 D10 3.08198 -0.00012 0.00169 -0.00872 -0.00750 3.07448 D11 3.12899 0.00014 -0.01348 0.00803 -0.00527 3.12371 D12 -0.04839 -0.00017 0.00524 -0.01077 -0.00595 -0.05433 D13 0.03482 -0.00018 0.01808 -0.00902 0.00908 0.04390 D14 -3.10213 -0.00029 0.01898 -0.02641 -0.00717 -3.10930 D15 -3.06858 0.00012 -0.00190 0.01075 0.00932 -3.05926 D16 0.07766 0.00002 -0.00099 -0.00663 -0.00693 0.07073 D17 0.70076 -0.00026 -0.06455 -0.03880 -0.10358 0.59718 D18 2.82723 0.00001 -0.07189 -0.03635 -0.10748 2.71976 D19 -1.30627 -0.00039 -0.05141 -0.04103 -0.09290 -1.39917 D20 -2.47837 -0.00056 -0.04487 -0.05832 -0.10395 -2.58233 D21 -0.35190 -0.00030 -0.05221 -0.05587 -0.10785 -0.45975 D22 1.79779 -0.00070 -0.03174 -0.06055 -0.09328 1.70451 D23 -0.02099 0.00008 -0.00700 0.00235 -0.00474 -0.02573 D24 3.11675 0.00017 -0.01984 0.00570 -0.01420 3.10255 D25 3.11631 0.00018 -0.00787 0.01838 0.01055 3.12686 D26 -0.02914 0.00027 -0.02071 0.02173 0.00109 -0.02805 D27 -1.79147 0.00043 0.10570 0.09917 0.20692 -1.58455 D28 0.34622 0.00155 0.09904 0.11490 0.21379 0.56001 D29 2.37194 -0.00005 0.10679 0.09526 0.20092 2.57286 D30 1.35463 0.00032 0.10660 0.08231 0.19105 1.54568 D31 -2.79086 0.00145 0.09994 0.09803 0.19791 -2.59295 D32 -0.76514 -0.00016 0.10768 0.07839 0.18505 -0.58009 D33 -0.00480 0.00006 -0.00567 0.00366 -0.00194 -0.00674 D34 3.13758 0.00005 -0.00786 0.00280 -0.00503 3.13255 D35 3.14064 -0.00004 0.00716 0.00032 0.00751 -3.13504 D36 -0.00017 -0.00004 0.00497 -0.00054 0.00442 0.00425 D37 0.21174 -0.00035 0.01159 0.01669 0.02559 0.23733 D38 2.23536 -0.00057 0.03110 0.00980 0.03884 2.27420 D39 2.37848 0.00027 -0.01989 0.02357 0.00215 2.38063 D40 -1.88108 0.00005 -0.00037 0.01667 0.01539 -1.86569 D41 -1.94449 -0.00008 -0.00334 0.02222 0.01807 -1.92643 D42 0.07913 -0.00030 0.01618 0.01533 0.03131 0.11045 D43 -0.47683 -0.00245 -0.14348 -0.15867 -0.29844 -0.77527 D44 1.70460 -0.00168 -0.15364 -0.15274 -0.30615 1.39844 D45 -2.58046 -0.00228 -0.15024 -0.15074 -0.29807 -2.87852 D46 0.19753 0.00193 0.08561 0.09120 0.17302 0.37055 D47 -1.72491 -0.00004 0.10420 0.07305 0.17620 -1.54871 Item Value Threshold Converged? Maximum Force 0.002451 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.369253 0.001800 NO RMS Displacement 0.089255 0.001200 NO Predicted change in Energy=-1.857542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994303 -1.118547 -0.092826 2 6 0 -1.679662 -1.575838 -0.110225 3 6 0 -0.598431 -0.670194 -0.040392 4 6 0 -0.859418 0.700399 0.009652 5 6 0 -2.192917 1.156660 0.043566 6 6 0 -3.254003 0.257012 -0.003022 7 1 0 0.823825 -2.170559 -0.577166 8 1 0 -3.819827 -1.826817 -0.145543 9 1 0 -1.483867 -2.645804 -0.166467 10 6 0 0.778772 -1.236000 0.024291 11 6 0 0.225908 1.732687 0.044220 12 1 0 -2.397098 2.225213 0.119585 13 1 0 -4.280366 0.618051 0.032175 14 1 0 0.513766 1.986191 1.101165 15 8 0 1.410369 1.365631 -0.663187 16 8 0 3.083893 -0.228228 0.527516 17 16 0 2.125570 -0.153680 -0.559768 18 1 0 -0.081734 2.657433 -0.476237 19 1 0 0.993791 -1.556154 1.072097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392012 0.000000 3 C 2.438026 1.412136 0.000000 4 C 2.806564 2.422484 1.396118 0.000000 5 C 2.416069 2.784534 2.426279 1.409803 0.000000 6 C 1.402737 2.418549 2.813036 2.435321 1.391920 7 H 3.989914 2.615181 2.135891 3.379358 4.533919 8 H 1.088998 2.155120 3.424358 3.895501 3.403489 9 H 2.149268 1.089185 2.168622 3.408522 3.873706 10 C 3.776719 2.485455 1.490305 2.536438 3.815249 11 C 4.303263 3.821177 2.541758 1.498248 2.486468 12 H 3.403308 3.874986 3.412357 2.168319 1.090539 13 H 2.164569 3.405450 3.901473 3.422013 2.155846 14 H 4.834414 4.355071 3.097824 2.174924 3.022047 15 O 5.088966 4.301895 2.927069 2.459101 3.677885 16 O 6.174298 4.991415 3.751981 4.084144 5.476938 17 S 5.230879 4.087104 2.820766 3.156556 4.553058 18 H 4.784149 4.539595 3.395591 2.161218 2.641895 19 H 4.177731 2.923290 2.134884 3.107282 4.309564 6 7 8 9 10 6 C 0.000000 7 H 4.780315 0.000000 8 H 2.163981 4.676319 0.000000 9 H 3.403885 2.391646 2.475457 0.000000 10 C 4.300361 1.112287 4.639507 2.672727 0.000000 11 C 3.780162 3.997368 5.392036 4.705199 3.019794 12 H 2.150148 5.493871 4.302720 4.964134 4.698428 13 H 1.088582 5.848111 2.494206 4.302629 5.388176 14 H 4.290148 4.493495 5.905365 5.201230 3.407697 15 O 4.839547 3.585536 6.149360 4.971412 2.764059 16 O 6.378546 3.178188 7.118275 5.214471 2.565623 17 S 5.423876 2.400550 6.190211 4.403793 1.823843 18 H 4.006151 4.913219 5.847324 5.494201 4.018683 19 H 4.742067 1.768178 4.972607 2.976603 1.116526 11 12 13 14 15 11 C 0.000000 12 H 2.669911 0.000000 13 H 4.642097 2.477359 0.000000 14 H 1.124393 3.081195 5.098847 0.000000 15 O 1.427621 3.981007 5.781597 2.074110 0.000000 16 O 3.499548 6.018891 7.429257 3.440680 2.599778 17 S 2.744430 5.155112 6.479350 3.152088 1.682413 18 H 1.104841 2.429554 4.695324 1.814768 1.982441 19 H 3.530248 5.167605 5.798736 3.574839 3.423679 16 17 18 19 16 O 0.000000 17 S 1.451250 0.000000 18 H 4.399517 3.575126 0.000000 19 H 2.535445 2.431222 4.616103 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 -3.020054 -0.953139 -0.082652 2 6 0 -1.735270 -1.488859 -0.077073 3 6 0 -0.603844 -0.652181 0.041143 4 6 0 -0.783263 0.730330 0.116090 5 6 0 -2.087370 1.265811 0.126513 6 6 0 -3.198957 0.433396 0.032178 7 1 0 0.739590 -2.224193 -0.493641 8 1 0 -3.884927 -1.608732 -0.172698 9 1 0 -1.602673 -2.567277 -0.152948 10 6 0 0.734646 -1.301746 0.127849 11 6 0 0.360803 1.693898 0.202085 12 1 0 -2.228950 2.342905 0.221906 13 1 0 -4.202349 0.855194 0.049517 14 1 0 0.634909 1.906730 1.271584 15 8 0 1.539624 1.270933 -0.483177 16 8 0 3.081816 -0.446698 0.712746 17 16 0 2.159221 -0.290835 -0.396601 18 1 0 0.123350 2.646560 -0.304596 19 1 0 0.901850 -1.656769 1.173139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3778200 0.6804186 0.5540120 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 339.8747621469 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002702 -0.001453 -0.000119 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756880849260E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 0.000891672 0.000316377 -0.000293891 2 6 -0.000751962 -0.000160596 0.000145313 3 6 0.003191430 -0.005051280 -0.000084679 4 6 -0.003081442 0.003818718 0.000281290 5 6 -0.000038337 -0.000437657 0.000064312 6 6 0.000431322 -0.000123927 0.000197830 7 1 0.002533708 0.000808436 0.001233303 8 1 -0.000038092 0.000145754 0.000146485 9 1 0.000092898 0.000187304 0.000042447 10 6 -0.009069199 -0.002253779 -0.001513898 11 6 0.007254992 -0.000848005 0.010377867 12 1 0.000321227 -0.000263597 -0.000796611 13 1 0.000094850 -0.000189796 -0.000241010 14 1 -0.001204915 -0.002217489 -0.006289140 15 8 -0.003304340 -0.004779941 -0.001686836 16 8 0.008149635 0.001987908 0.008489351 17 16 -0.006662437 0.004369203 -0.007490103 18 1 0.000687233 0.003548763 -0.001272284 19 1 0.000501759 0.001143605 -0.001309744 ------------------------------------------------------------------- Cartesian Forces: Max 0.010377867 RMS 0.003465817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011639705 RMS 0.001869647 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.67D-03 DEPred=-1.86D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-01 DXNew= 2.0601D+00 2.4219D+00 Trust test= 1.44D+00 RLast= 8.07D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00958 0.01443 0.01536 0.01673 Eigenvalues --- 0.02020 0.02047 0.02106 0.02129 0.02134 Eigenvalues --- 0.02166 0.03800 0.04571 0.05378 0.06529 Eigenvalues --- 0.07424 0.10865 0.11442 0.12369 0.12716 Eigenvalues --- 0.15357 0.16000 0.16000 0.16007 0.16027 Eigenvalues --- 0.20579 0.21996 0.22094 0.22644 0.23789 Eigenvalues --- 0.24425 0.24734 0.32023 0.32482 0.32725 Eigenvalues --- 0.32876 0.33658 0.34833 0.34882 0.34956 Eigenvalues --- 0.35051 0.35291 0.40561 0.40884 0.43047 Eigenvalues --- 0.44425 0.45773 0.46206 0.47077 0.56077 Eigenvalues --- 1.09028 RFO step: Lambda=-1.68704122D-03 EMin= 1.58374936D-03 Quartic linear search produced a step of 0.68469. Iteration 1 RMS(Cart)= 0.08614593 RMS(Int)= 0.01978288 Iteration 2 RMS(Cart)= 0.02285068 RMS(Int)= 0.00414257 Iteration 3 RMS(Cart)= 0.00052733 RMS(Int)= 0.00411609 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00411609 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00411609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63052 -0.00073 0.00046 0.00007 0.00156 2.63209 R2 2.65079 -0.00011 0.00135 -0.00110 0.00190 2.65269 R3 2.05791 -0.00007 -0.00031 0.00000 -0.00031 2.05760 R4 2.66855 -0.00043 -0.00031 -0.00238 -0.00330 2.66525 R5 2.05826 -0.00017 -0.00021 -0.00062 -0.00083 2.05743 R6 2.63828 0.00392 -0.00310 0.00711 0.00279 2.64107 R7 2.81627 -0.00323 0.00747 -0.00628 0.00431 2.82057 R8 2.66414 -0.00104 -0.00055 -0.00179 -0.00337 2.66077 R9 2.83128 0.00218 -0.00197 0.00606 0.00125 2.83253 R10 2.63035 -0.00024 -0.00014 0.00091 0.00138 2.63173 R11 2.06082 -0.00037 0.00003 -0.00064 -0.00060 2.06022 R12 2.05712 -0.00016 0.00001 -0.00011 -0.00010 2.05702 R13 2.10192 -0.00124 0.00439 -0.00403 0.00037 2.10228 R14 3.44656 0.00258 -0.00323 0.00382 0.00425 3.45081 R15 2.10993 -0.00146 -0.00012 -0.00296 -0.00309 2.10684 R16 2.12479 -0.00672 0.01271 -0.01395 -0.00124 2.12356 R17 2.69781 -0.00339 0.00538 -0.00199 -0.00059 2.69722 R18 2.08785 0.00338 -0.01088 0.00820 -0.00268 2.08517 R19 3.17930 -0.00535 0.03448 0.00550 0.03881 3.21811 R20 2.74246 0.01164 -0.01832 0.00968 -0.00864 2.73383 A1 2.09185 0.00058 0.00041 0.00176 0.00289 2.09474 A2 2.09631 -0.00014 -0.00111 0.00020 -0.00127 2.09504 A3 2.09502 -0.00044 0.00071 -0.00196 -0.00161 2.09341 A4 2.10809 -0.00052 -0.00224 -0.00191 -0.00572 2.10237 A5 2.08648 0.00039 -0.00073 0.00197 0.00203 2.08851 A6 2.08855 0.00013 0.00295 -0.00003 0.00370 2.09225 A7 2.08087 0.00008 0.00147 0.00112 0.00272 2.08359 A8 2.05581 0.00113 0.00632 0.00562 0.01852 2.07433 A9 2.14589 -0.00122 -0.00780 -0.00680 -0.02131 2.12457 A10 2.08909 -0.00055 0.00165 -0.00044 0.00404 2.09313 A11 2.14339 -0.00057 -0.01525 -0.00948 -0.03756 2.10582 A12 2.05065 0.00112 0.01356 0.01004 0.03354 2.08419 A13 2.10723 -0.00018 -0.00215 -0.00134 -0.00593 2.10131 A14 2.08965 -0.00018 0.00124 -0.00055 0.00188 2.09153 A15 2.08623 0.00036 0.00087 0.00201 0.00408 2.09031 A16 2.08843 0.00059 0.00065 0.00122 0.00217 2.09060 A17 2.09655 -0.00046 0.00045 -0.00187 -0.00157 2.09498 A18 2.09821 -0.00013 -0.00111 0.00066 -0.00060 2.09761 A19 1.91023 0.00255 -0.01498 0.01759 0.00496 1.91520 A20 2.02996 -0.00021 -0.00815 -0.00583 -0.01666 2.01330 A21 1.90451 0.00013 0.00156 0.00016 0.00103 1.90554 A22 1.87081 -0.00162 0.01162 -0.00889 0.00375 1.87456 A23 1.83251 -0.00021 0.00003 -0.00151 -0.00191 1.83060 A24 1.90549 -0.00066 0.01098 -0.00118 0.01021 1.91569 A25 1.94173 0.00103 -0.00146 0.00436 0.00581 1.94754 A26 1.99592 -0.00070 -0.02671 -0.02023 -0.06722 1.92870 A27 1.94347 0.00085 0.01105 0.00881 0.02623 1.96971 A28 1.88741 0.00021 0.01960 0.00963 0.03492 1.92233 A29 1.90222 -0.00031 -0.00200 -0.00159 -0.00511 1.89712 A30 1.78524 -0.00126 0.00059 -0.00089 0.00711 1.79234 A31 2.15847 0.00086 -0.04204 -0.02120 -0.08241 2.07605 A32 1.81488 0.00045 -0.00994 -0.00459 -0.02616 1.78872 A33 1.78976 0.00358 -0.00195 0.01677 0.01379 1.80355 A34 1.95321 -0.00292 0.01236 -0.02941 -0.01268 1.94053 D1 -0.00164 -0.00004 0.00013 0.00058 0.00074 -0.00089 D2 3.12719 0.00005 -0.00090 0.00344 0.00259 3.12978 D3 -3.13979 -0.00007 -0.00212 -0.00060 -0.00274 3.14066 D4 -0.01096 0.00003 -0.00316 0.00227 -0.00089 -0.01185 D5 0.02032 -0.00010 0.00285 -0.00363 -0.00082 0.01949 D6 -3.11897 -0.00022 0.00497 -0.00829 -0.00341 -3.12238 D7 -3.12472 -0.00008 0.00510 -0.00245 0.00266 -3.12206 D8 0.01918 -0.00020 0.00721 -0.00711 0.00007 0.01925 D9 -0.03065 0.00028 -0.00467 0.00716 0.00264 -0.02801 D10 3.07448 0.00006 -0.00513 0.00513 -0.00007 3.07442 D11 3.12371 0.00018 -0.00361 0.00428 0.00080 3.12452 D12 -0.05433 -0.00003 -0.00407 0.00224 -0.00190 -0.05624 D13 0.04390 -0.00033 0.00622 -0.01166 -0.00567 0.03823 D14 -3.10930 -0.00003 -0.00491 0.00017 -0.00397 -3.11327 D15 -3.05926 -0.00016 0.00638 -0.00980 -0.00378 -3.06304 D16 0.07073 0.00015 -0.00474 0.00203 -0.00208 0.06865 D17 0.59718 0.00036 -0.07092 -0.03620 -0.10721 0.48997 D18 2.71976 0.00009 -0.07359 -0.03815 -0.11025 2.60950 D19 -1.39917 -0.00084 -0.06361 -0.04400 -0.10819 -1.50736 D20 -2.58233 0.00016 -0.07118 -0.03813 -0.10942 -2.69174 D21 -0.45975 -0.00010 -0.07385 -0.04008 -0.11246 -0.57221 D22 1.70451 -0.00103 -0.06387 -0.04592 -0.11040 1.59411 D23 -0.02573 0.00018 -0.00324 0.00878 0.00578 -0.01994 D24 3.10255 0.00057 -0.00972 0.01907 0.00957 3.11212 D25 3.12686 -0.00010 0.00722 -0.00231 0.00457 3.13142 D26 -0.02805 0.00029 0.00074 0.00799 0.00836 -0.01970 D27 -1.58455 0.00046 0.14168 0.06750 0.21133 -1.37323 D28 0.56001 0.00103 0.14638 0.06849 0.21197 0.77198 D29 2.57286 -0.00045 0.13757 0.06031 0.19482 2.76769 D30 1.54568 0.00075 0.13081 0.07902 0.21284 1.75852 D31 -2.59295 0.00131 0.13551 0.08001 0.21348 -2.37947 D32 -0.58009 -0.00017 0.12670 0.07183 0.19634 -0.38376 D33 -0.00674 0.00007 -0.00133 -0.00097 -0.00240 -0.00914 D34 3.13255 0.00019 -0.00344 0.00370 0.00019 3.13274 D35 -3.13504 -0.00032 0.00514 -0.01122 -0.00617 -3.14121 D36 0.00425 -0.00020 0.00303 -0.00656 -0.00358 0.00067 D37 0.23733 0.00007 0.01752 0.01186 0.02622 0.26354 D38 2.27420 -0.00157 0.02659 -0.01556 0.00781 2.28201 D39 2.38063 0.00199 0.00147 0.02390 0.02424 2.40487 D40 -1.86569 0.00035 0.01054 -0.00352 0.00584 -1.85984 D41 -1.92643 0.00060 0.01237 0.01702 0.02898 -1.89745 D42 0.11045 -0.00104 0.02144 -0.01040 0.01058 0.12102 D43 -0.77527 -0.00257 -0.20434 -0.09775 -0.29542 -1.07069 D44 1.39844 -0.00156 -0.20962 -0.09894 -0.30932 1.08912 D45 -2.87852 -0.00241 -0.20408 -0.09735 -0.29736 3.10730 D46 0.37055 0.00231 0.11847 0.05700 0.16792 0.53847 D47 -1.54871 -0.00085 0.12064 0.05213 0.17033 -1.37838 Item Value Threshold Converged? Maximum Force 0.011640 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.426357 0.001800 NO RMS Displacement 0.101324 0.001200 NO Predicted change in Energy=-1.891453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000591 -1.116739 -0.126855 2 6 0 -1.687251 -1.580347 -0.112418 3 6 0 -0.610334 -0.674499 -0.018135 4 6 0 -0.870662 0.697896 0.026895 5 6 0 -2.200302 1.161113 0.024630 6 6 0 -3.260137 0.260443 -0.046202 7 1 0 0.832858 -2.204836 -0.420554 8 1 0 -3.826780 -1.822083 -0.200735 9 1 0 -1.492967 -2.650368 -0.164130 10 6 0 0.777795 -1.213839 0.081946 11 6 0 0.253490 1.687316 0.090580 12 1 0 -2.402195 2.230621 0.087625 13 1 0 -4.286892 0.621864 -0.039405 14 1 0 0.674763 1.768120 1.129226 15 8 0 1.283863 1.333458 -0.831552 16 8 0 3.077388 -0.093246 0.401836 17 16 0 2.080372 -0.160044 -0.644288 18 1 0 -0.041938 2.694217 -0.250619 19 1 0 1.013790 -1.421593 1.151586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392840 0.000000 3 C 2.433254 1.410390 0.000000 4 C 2.802344 2.424173 1.397593 0.000000 5 C 2.419094 2.792419 2.428847 1.408019 0.000000 6 C 1.403745 2.422161 2.810046 2.430287 1.392649 7 H 3.995690 2.614552 2.141652 3.395297 4.552786 8 H 1.088833 2.154953 3.419915 3.891111 3.405242 9 H 2.150892 1.088744 2.168966 3.410956 3.881151 10 C 3.785397 2.499712 1.492584 2.524911 3.809560 11 C 4.301051 3.805957 2.517177 1.498908 2.510445 12 H 3.407183 3.882607 3.414919 2.167609 1.090219 13 H 2.164477 3.407814 3.898473 3.417719 2.156095 14 H 4.838220 4.281708 2.989030 2.179186 3.139202 15 O 4.985640 4.223143 2.877763 2.404756 3.591958 16 O 6.186184 5.017740 3.756797 4.043957 5.437804 17 S 5.196074 4.061420 2.810094 3.145656 4.529579 18 H 4.826213 4.582363 3.424233 2.179242 2.661712 19 H 4.224050 2.986391 2.136393 3.050955 4.274434 6 7 8 9 10 6 C 0.000000 7 H 4.792739 0.000000 8 H 2.163765 4.680497 0.000000 9 H 3.407288 2.381955 2.476708 0.000000 10 C 4.300561 1.112481 4.653170 2.698245 0.000000 11 C 3.794766 3.968094 5.389745 4.683000 2.948164 12 H 2.153039 5.513356 4.305462 4.971330 4.687929 13 H 1.088530 5.860661 2.492109 4.304541 5.388468 14 H 4.374718 4.267457 5.909505 5.088699 3.162197 15 O 4.734561 3.590522 6.039374 4.901745 2.753054 16 O 6.363179 3.189522 7.142794 5.267573 2.578019 17 S 5.390320 2.405727 6.152525 4.381896 1.826090 18 H 4.040031 4.979444 5.892748 5.538732 4.006927 19 H 4.746619 1.765738 5.041854 3.086232 1.114892 11 12 13 14 15 11 C 0.000000 12 H 2.710692 0.000000 13 H 4.665528 2.481193 0.000000 14 H 1.123737 3.281236 5.224713 0.000000 15 O 1.427309 3.903436 5.671612 2.098711 0.000000 16 O 3.352862 5.960278 7.412064 3.125122 2.602588 17 S 2.700050 5.132678 6.443549 2.973030 1.702952 18 H 1.103424 2.429021 4.728520 1.809775 1.986679 19 H 3.371810 5.112693 5.804430 3.207757 3.405302 16 17 18 19 16 O 0.000000 17 S 1.446678 0.000000 18 H 4.233892 3.578545 0.000000 19 H 2.566138 2.440136 4.474442 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 -3.014216 -0.930978 -0.117610 2 6 0 -1.737330 -1.485027 -0.066656 3 6 0 -0.605210 -0.658690 0.090422 4 6 0 -0.772264 0.727089 0.160958 5 6 0 -2.065895 1.281601 0.121553 6 6 0 -3.181534 0.458701 -0.011335 7 1 0 0.743968 -2.276045 -0.297593 8 1 0 -3.883410 -1.575259 -0.239930 9 1 0 -1.615103 -2.564496 -0.138558 10 6 0 0.737733 -1.295439 0.227751 11 6 0 0.413860 1.634191 0.291350 12 1 0 -2.196177 2.360830 0.204434 13 1 0 -4.180557 0.890414 -0.033131 14 1 0 0.799344 1.661585 1.346545 15 8 0 1.452284 1.230822 -0.600940 16 8 0 3.094780 -0.345172 0.660771 17 16 0 2.136589 -0.318378 -0.422756 18 1 0 0.201613 2.666783 -0.034607 19 1 0 0.917513 -1.543652 1.299690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4070813 0.6852915 0.5626471 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 340.7060367576 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005311 -0.002371 0.001106 Ang= 0.68 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) = -0.776354248561E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508924 0.001447934 -0.000348244 2 6 -0.000219941 0.000262129 -0.000080068 3 6 0.004108139 -0.005910448 0.000052860 4 6 -0.005177348 0.004764181 0.002331602 5 6 0.001238693 -0.000586229 -0.000098069 6 6 0.000335526 -0.001340340 -0.000074537 7 1 0.002470098 0.001467009 0.001151943 8 1 -0.000111341 0.000102700 0.000274630 9 1 0.000127756 0.000211052 0.000058167 10 6 -0.009715579 -0.003522681 -0.000869723 11 6 0.004540145 -0.000018183 0.007091691 12 1 0.000374683 -0.000343897 -0.000634752 13 1 0.000101647 -0.000195951 -0.000196164 14 1 -0.001594637 -0.000787719 -0.007020518 15 8 0.003905995 -0.008484961 0.003079579 16 8 0.011060532 0.003037714 0.011622724 17 16 -0.012134632 0.005742552 -0.014484875 18 1 -0.000509009 0.003041525 -0.000616608 19 1 0.000690352 0.001113610 -0.001239640 ------------------------------------------------------------------- Cartesian Forces: Max 0.014484875 RMS 0.004434965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016167554 RMS 0.002247163 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.95D-03 DEPred=-1.89D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-01 DXNew= 3.4646D+00 2.4746D+00 Trust test= 1.03D+00 RLast= 8.25D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.01004 0.01503 0.01566 0.01679 Eigenvalues --- 0.02020 0.02045 0.02097 0.02129 0.02134 Eigenvalues --- 0.02167 0.03891 0.04576 0.05672 0.06547 Eigenvalues --- 0.07430 0.10607 0.11293 0.11847 0.12340 Eigenvalues --- 0.14490 0.15999 0.16000 0.16003 0.16017 Eigenvalues --- 0.19501 0.21408 0.22000 0.22613 0.23591 Eigenvalues --- 0.24171 0.24657 0.31859 0.32385 0.32739 Eigenvalues --- 0.32868 0.33555 0.33968 0.34852 0.34885 Eigenvalues --- 0.34956 0.35055 0.40534 0.40771 0.40987 Eigenvalues --- 0.44257 0.45077 0.45993 0.47088 0.53810 Eigenvalues --- 0.98909 RFO step: Lambda=-1.14290140D-03 EMin= 3.26164033D-03 Quartic linear search produced a step of 0.09653. Iteration 1 RMS(Cart)= 0.02735017 RMS(Int)= 0.00063857 Iteration 2 RMS(Cart)= 0.00061286 RMS(Int)= 0.00034451 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00034451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 -0.00042 0.00015 -0.00019 0.00003 2.63212 R2 2.65269 -0.00116 0.00018 -0.00293 -0.00261 2.65008 R3 2.05760 0.00000 -0.00003 0.00008 0.00005 2.05764 R4 2.66525 -0.00094 -0.00032 -0.00272 -0.00309 2.66216 R5 2.05743 -0.00019 -0.00008 -0.00059 -0.00068 2.05675 R6 2.64107 0.00462 0.00027 0.01017 0.01032 2.65139 R7 2.82057 -0.00357 0.00042 -0.00762 -0.00700 2.81357 R8 2.66077 -0.00219 -0.00033 -0.00504 -0.00544 2.65533 R9 2.83253 0.00234 0.00012 0.00730 0.00722 2.83974 R10 2.63173 0.00008 0.00013 0.00055 0.00074 2.63247 R11 2.06022 -0.00044 -0.00006 -0.00109 -0.00115 2.05907 R12 2.05702 -0.00016 -0.00001 -0.00031 -0.00032 2.05670 R13 2.10228 -0.00170 0.00004 -0.00504 -0.00501 2.09728 R14 3.45081 0.00324 0.00041 0.00897 0.00966 3.46047 R15 2.10684 -0.00125 -0.00030 -0.00232 -0.00262 2.10422 R16 2.12356 -0.00714 -0.00012 -0.01765 -0.01777 2.10578 R17 2.69722 -0.00029 -0.00006 0.00234 0.00199 2.69921 R18 2.08517 0.00310 -0.00026 0.00844 0.00818 2.09335 R19 3.21811 -0.00855 0.00375 -0.00735 -0.00366 3.21445 R20 2.73383 0.01617 -0.00083 0.01648 0.01564 2.74947 A1 2.09474 0.00063 0.00028 0.00162 0.00194 2.09668 A2 2.09504 -0.00015 -0.00012 0.00010 -0.00004 2.09500 A3 2.09341 -0.00048 -0.00016 -0.00172 -0.00190 2.09151 A4 2.10237 -0.00037 -0.00055 -0.00106 -0.00176 2.10061 A5 2.08851 0.00036 0.00020 0.00151 0.00178 2.09029 A6 2.09225 0.00001 0.00036 -0.00042 0.00001 2.09226 A7 2.08359 -0.00038 0.00026 -0.00049 -0.00020 2.08339 A8 2.07433 0.00100 0.00179 0.00320 0.00554 2.07987 A9 2.12457 -0.00062 -0.00206 -0.00264 -0.00529 2.11929 A10 2.09313 -0.00031 0.00039 -0.00038 0.00014 2.09327 A11 2.10582 -0.00111 -0.00363 -0.00502 -0.00977 2.09605 A12 2.08419 0.00142 0.00324 0.00562 0.00955 2.09375 A13 2.10131 -0.00015 -0.00057 -0.00043 -0.00119 2.10012 A14 2.09153 -0.00022 0.00018 -0.00135 -0.00109 2.09045 A15 2.09031 0.00037 0.00039 0.00184 0.00232 2.09262 A16 2.09060 0.00059 0.00021 0.00124 0.00147 2.09207 A17 2.09498 -0.00046 -0.00015 -0.00156 -0.00172 2.09325 A18 2.09761 -0.00013 -0.00006 0.00032 0.00025 2.09786 A19 1.91520 0.00239 0.00048 0.02046 0.02112 1.93632 A20 2.01330 -0.00016 -0.00161 -0.00290 -0.00481 2.00849 A21 1.90554 0.00034 0.00010 -0.00018 -0.00016 1.90538 A22 1.87456 -0.00153 0.00036 -0.00773 -0.00721 1.86735 A23 1.83060 -0.00010 -0.00018 -0.00104 -0.00133 1.82926 A24 1.91569 -0.00094 0.00099 -0.00836 -0.00740 1.90829 A25 1.94754 0.00113 0.00056 0.00453 0.00534 1.95288 A26 1.92870 -0.00060 -0.00649 -0.00788 -0.01602 1.91268 A27 1.96971 0.00017 0.00253 0.00238 0.00540 1.97511 A28 1.92233 -0.00103 0.00337 -0.00286 0.00091 1.92325 A29 1.89712 -0.00020 -0.00049 -0.00230 -0.00296 1.89416 A30 1.79234 0.00042 0.00069 0.00605 0.00743 1.79977 A31 2.07605 0.00179 -0.00796 -0.00270 -0.01226 2.06379 A32 1.78872 0.00055 -0.00253 -0.00222 -0.00576 1.78296 A33 1.80355 0.00208 0.00133 0.01090 0.01196 1.81551 A34 1.94053 -0.00276 -0.00122 -0.03333 -0.03417 1.90636 D1 -0.00089 0.00006 0.00007 0.00255 0.00265 0.00175 D2 3.12978 0.00018 0.00025 0.00540 0.00565 3.13543 D3 3.14066 0.00002 -0.00026 0.00190 0.00164 -3.14088 D4 -0.01185 0.00014 -0.00009 0.00475 0.00465 -0.00720 D5 0.01949 -0.00016 -0.00008 -0.00628 -0.00636 0.01313 D6 -3.12238 -0.00025 -0.00033 -0.00857 -0.00894 -3.13133 D7 -3.12206 -0.00012 0.00026 -0.00563 -0.00536 -3.12742 D8 0.01925 -0.00021 0.00001 -0.00792 -0.00794 0.01131 D9 -0.02801 0.00027 0.00025 0.00907 0.00928 -0.01873 D10 3.07442 0.00039 -0.00001 0.01082 0.01078 3.08520 D11 3.12452 0.00014 0.00008 0.00620 0.00626 3.13078 D12 -0.05624 0.00026 -0.00018 0.00796 0.00776 -0.04847 D13 0.03823 -0.00044 -0.00055 -0.01677 -0.01733 0.02089 D14 -3.11327 0.00023 -0.00038 0.00971 0.00928 -3.10399 D15 -3.06304 -0.00060 -0.00036 -0.01872 -0.01912 -3.08216 D16 0.06865 0.00007 -0.00020 0.00776 0.00749 0.07614 D17 0.48997 0.00036 -0.01035 -0.02314 -0.03344 0.45653 D18 2.60950 0.00008 -0.01064 -0.01952 -0.02998 2.57952 D19 -1.50736 -0.00101 -0.01044 -0.03295 -0.04344 -1.55080 D20 -2.69174 0.00048 -0.01056 -0.02128 -0.03178 -2.72353 D21 -0.57221 0.00021 -0.01086 -0.01766 -0.02832 -0.60053 D22 1.59411 -0.00088 -0.01066 -0.03109 -0.04178 1.55233 D23 -0.01994 0.00032 0.00056 0.01315 0.01374 -0.00620 D24 3.11212 0.00062 0.00092 0.02152 0.02250 3.13462 D25 3.13142 -0.00033 0.00044 -0.01294 -0.01272 3.11870 D26 -0.01970 -0.00002 0.00081 -0.00457 -0.00396 -0.02366 D27 -1.37323 0.00021 0.02040 0.01600 0.03653 -1.33669 D28 0.77198 -0.00075 0.02046 0.00988 0.03004 0.80202 D29 2.76769 -0.00051 0.01881 0.01384 0.03232 2.80000 D30 1.75852 0.00086 0.02055 0.04231 0.06310 1.82161 D31 -2.37947 -0.00010 0.02061 0.03619 0.05660 -2.32286 D32 -0.38376 0.00015 0.01895 0.04015 0.05888 -0.32488 D33 -0.00914 0.00000 -0.00023 -0.00148 -0.00177 -0.01091 D34 3.13274 0.00009 0.00002 0.00082 0.00082 3.13356 D35 -3.14121 -0.00030 -0.00060 -0.00983 -0.01052 3.13146 D36 0.00067 -0.00021 -0.00035 -0.00753 -0.00793 -0.00726 D37 0.26354 0.00043 0.00253 0.00965 0.01201 0.27556 D38 2.28201 -0.00163 0.00075 -0.02354 -0.02307 2.25895 D39 2.40487 0.00225 0.00234 0.02831 0.03062 2.43549 D40 -1.85984 0.00019 0.00056 -0.00488 -0.00446 -1.86431 D41 -1.89745 0.00085 0.00280 0.01884 0.02169 -1.87576 D42 0.12102 -0.00121 0.00102 -0.01435 -0.01339 0.10764 D43 -1.07069 -0.00076 -0.02852 -0.01956 -0.04767 -1.11837 D44 1.08912 -0.00045 -0.02986 -0.02124 -0.05125 1.03787 D45 3.10730 -0.00091 -0.02871 -0.02198 -0.05041 3.05689 D46 0.53847 0.00096 0.01621 0.00978 0.02534 0.56381 D47 -1.37838 -0.00063 0.01644 0.01098 0.02703 -1.35135 Item Value Threshold Converged? Maximum Force 0.016168 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.109696 0.001800 NO RMS Displacement 0.027491 0.001200 NO Predicted change in Energy=-6.400430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003811 -1.115011 -0.134572 2 6 0 -1.692571 -1.584143 -0.109720 3 6 0 -0.615499 -0.681993 -0.006620 4 6 0 -0.874758 0.695818 0.048023 5 6 0 -2.200348 1.161343 0.025147 6 6 0 -3.260497 0.261589 -0.059058 7 1 0 0.845191 -2.216478 -0.382756 8 1 0 -3.832389 -1.817011 -0.213727 9 1 0 -1.500423 -2.654114 -0.162880 10 6 0 0.771110 -1.215467 0.090755 11 6 0 0.263583 1.674908 0.109256 12 1 0 -2.398893 2.231584 0.074293 13 1 0 -4.286673 0.624061 -0.069088 14 1 0 0.717826 1.720900 1.125761 15 8 0 1.253283 1.319685 -0.857456 16 8 0 3.071559 -0.035197 0.366668 17 16 0 2.062197 -0.165283 -0.673122 18 1 0 -0.026766 2.700235 -0.193257 19 1 0 1.022149 -1.387972 1.161790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392857 0.000000 3 C 2.430619 1.408754 0.000000 4 C 2.800948 2.427328 1.403055 0.000000 5 C 2.419267 2.795302 2.431180 1.405142 0.000000 6 C 1.402361 2.422329 2.808755 2.427297 1.393041 7 H 4.011190 2.629570 2.151683 3.409584 4.566329 8 H 1.088858 2.154963 3.417534 3.889782 3.404587 9 H 2.151700 1.088387 2.167203 3.414379 3.883679 10 C 3.782974 2.499167 1.488879 2.522641 3.805665 11 C 4.303367 3.807348 2.518173 1.502727 2.518289 12 H 3.407235 3.884910 3.417012 2.163852 1.089611 13 H 2.162035 3.406931 3.897075 3.414678 2.156457 14 H 4.845762 4.273141 2.972194 2.179136 3.168626 15 O 4.957132 4.203497 2.867575 2.395342 3.568141 16 O 6.190910 5.032208 3.761927 4.026082 5.416765 17 S 5.182321 4.053254 2.807360 3.144400 4.518495 18 H 4.839664 4.597584 3.438155 2.189748 2.672143 19 H 4.238327 3.004152 2.132014 3.030003 4.263267 6 7 8 9 10 6 C 0.000000 7 H 4.806482 0.000000 8 H 2.161379 4.697648 0.000000 9 H 3.407339 2.396201 2.478183 0.000000 10 C 4.296276 1.109831 4.652608 2.700722 0.000000 11 C 3.800650 3.965252 5.392106 4.682543 2.934653 12 H 2.154304 5.524331 4.304532 4.973284 4.683092 13 H 1.088359 5.873932 2.487193 4.303303 5.384290 14 H 4.400049 4.218387 5.917389 5.071683 3.113892 15 O 4.704383 3.591146 6.009768 4.884303 2.749289 16 O 6.353287 3.205672 7.153756 5.295486 2.600237 17 S 5.374975 2.402668 6.138843 4.375716 1.831202 18 H 4.052410 4.997028 5.906666 5.553526 4.006244 19 H 4.748955 1.761635 5.063858 3.117890 1.113506 11 12 13 14 15 11 C 0.000000 12 H 2.720274 0.000000 13 H 4.673427 2.483627 0.000000 14 H 1.114332 3.328711 5.260773 0.000000 15 O 1.428363 3.877900 5.638842 2.093045 0.000000 16 O 3.297795 5.928712 7.400547 3.033177 2.576880 17 S 2.689503 5.119074 6.426202 2.932746 1.701014 18 H 1.107751 2.432735 4.740541 1.803697 1.996398 19 H 3.326332 5.097780 5.809211 3.123939 3.385584 16 17 18 19 16 O 0.000000 17 S 1.454956 0.000000 18 H 4.170818 3.578440 0.000000 19 H 2.581143 2.437943 4.432811 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 -3.014391 -0.917473 -0.123924 2 6 0 -1.743198 -1.482661 -0.055497 3 6 0 -0.608328 -0.664623 0.110250 4 6 0 -0.768180 0.727391 0.183102 5 6 0 -2.054018 1.290009 0.115989 6 6 0 -3.172647 0.472770 -0.030143 7 1 0 0.750761 -2.295964 -0.238092 8 1 0 -3.888023 -1.554747 -0.251440 9 1 0 -1.627762 -2.562792 -0.123160 10 6 0 0.730200 -1.300837 0.252849 11 6 0 0.435134 1.618363 0.311132 12 1 0 -2.175639 2.370954 0.179387 13 1 0 -4.168222 0.910262 -0.074384 14 1 0 0.848255 1.612464 1.346038 15 8 0 1.436080 1.208251 -0.621679 16 8 0 3.097136 -0.299048 0.646885 17 16 0 2.125708 -0.335530 -0.435655 18 1 0 0.233580 2.667597 0.018562 19 1 0 0.922561 -1.510546 1.329378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4133414 0.6871620 0.5654253 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 340.9427752810 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003267 -0.000722 0.001237 Ang= 0.41 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) = -0.784694859738E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534590 0.001195242 -0.000245036 2 6 0.000726452 0.000303717 -0.000171495 3 6 0.002222303 -0.002176981 -0.000046418 4 6 -0.002058915 0.002441692 0.000777939 5 6 0.001637866 0.000014326 -0.000081299 6 6 -0.000441856 -0.001365449 -0.000014564 7 1 0.000939109 0.000794105 0.000564413 8 1 -0.000105319 -0.000085875 0.000174480 9 1 0.000037491 0.000016979 0.000046757 10 6 -0.004412840 -0.002107649 -0.000024433 11 6 0.000609671 -0.000296314 0.003336558 12 1 0.000038347 -0.000050537 -0.000164915 13 1 -0.000013203 0.000028253 -0.000100635 14 1 -0.000466070 -0.000303316 -0.003005016 15 8 0.003301196 -0.006538465 0.001693935 16 8 0.005896019 0.000960735 0.006467214 17 16 -0.008033183 0.006068748 -0.008404289 18 1 -0.000003632 0.000445514 -0.000525162 19 1 0.000661156 0.000655273 -0.000278033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008404289 RMS 0.002588350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008798025 RMS 0.001244736 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.34D-04 DEPred=-6.40D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.1617D+00 5.8999D-01 Trust test= 1.30D+00 RLast= 1.97D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.01006 0.01508 0.01568 0.01663 Eigenvalues --- 0.02021 0.02042 0.02098 0.02128 0.02133 Eigenvalues --- 0.02166 0.03936 0.04589 0.05747 0.06561 Eigenvalues --- 0.07373 0.09765 0.11207 0.11780 0.12205 Eigenvalues --- 0.14781 0.16000 0.16000 0.16007 0.16023 Eigenvalues --- 0.19396 0.20193 0.21999 0.22615 0.23494 Eigenvalues --- 0.24188 0.24664 0.29237 0.32218 0.32481 Eigenvalues --- 0.32841 0.32965 0.33581 0.34851 0.34886 Eigenvalues --- 0.34962 0.35058 0.38375 0.40675 0.40997 Eigenvalues --- 0.43315 0.44999 0.45946 0.47304 0.49743 Eigenvalues --- 0.85436 RFO step: Lambda=-3.03109722D-04 EMin= 3.88484597D-03 Quartic linear search produced a step of 0.60796. Iteration 1 RMS(Cart)= 0.01052289 RMS(Int)= 0.00012656 Iteration 2 RMS(Cart)= 0.00011430 RMS(Int)= 0.00006932 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00062 0.00002 0.00223 0.00226 2.63438 R2 2.65008 -0.00082 -0.00159 -0.00178 -0.00335 2.64673 R3 2.05764 0.00012 0.00003 0.00058 0.00061 2.05825 R4 2.66216 -0.00054 -0.00188 -0.00060 -0.00249 2.65967 R5 2.05675 -0.00001 -0.00041 0.00027 -0.00014 2.05661 R6 2.65139 0.00139 0.00628 0.00126 0.00752 2.65891 R7 2.81357 -0.00175 -0.00426 -0.00451 -0.00876 2.80481 R8 2.65533 -0.00124 -0.00331 -0.00196 -0.00527 2.65007 R9 2.83974 -0.00023 0.00439 -0.00302 0.00137 2.84111 R10 2.63247 0.00075 0.00045 0.00232 0.00278 2.63525 R11 2.05907 -0.00006 -0.00070 0.00028 -0.00042 2.05865 R12 2.05670 0.00002 -0.00020 0.00028 0.00009 2.05679 R13 2.09728 -0.00089 -0.00304 -0.00237 -0.00542 2.09186 R14 3.46047 0.00157 0.00587 0.00563 0.01151 3.47198 R15 2.10422 -0.00022 -0.00159 0.00075 -0.00085 2.10337 R16 2.10578 -0.00294 -0.01081 -0.00538 -0.01619 2.08959 R17 2.69921 -0.00007 0.00121 -0.00072 0.00048 2.69969 R18 2.09335 0.00056 0.00497 -0.00077 0.00420 2.09755 R19 3.21445 -0.00697 -0.00223 -0.02098 -0.02321 3.19124 R20 2.74947 0.00880 0.00951 0.00746 0.01698 2.76644 A1 2.09668 0.00012 0.00118 -0.00043 0.00074 2.09742 A2 2.09500 -0.00005 -0.00003 -0.00020 -0.00022 2.09477 A3 2.09151 -0.00007 -0.00115 0.00063 -0.00052 2.09099 A4 2.10061 0.00001 -0.00107 0.00152 0.00040 2.10101 A5 2.09029 0.00004 0.00108 -0.00071 0.00040 2.09069 A6 2.09226 -0.00005 0.00001 -0.00083 -0.00080 2.09146 A7 2.08339 -0.00032 -0.00012 -0.00175 -0.00186 2.08153 A8 2.07987 0.00053 0.00337 -0.00073 0.00274 2.08261 A9 2.11929 -0.00020 -0.00321 0.00243 -0.00089 2.11840 A10 2.09327 0.00019 0.00009 0.00065 0.00067 2.09394 A11 2.09605 -0.00084 -0.00594 0.00220 -0.00396 2.09208 A12 2.09375 0.00064 0.00581 -0.00285 0.00296 2.09671 A13 2.10012 -0.00002 -0.00072 0.00098 0.00022 2.10034 A14 2.09045 -0.00001 -0.00066 0.00018 -0.00048 2.08997 A15 2.09262 0.00003 0.00141 -0.00116 0.00025 2.09288 A16 2.09207 0.00003 0.00090 -0.00093 -0.00004 2.09203 A17 2.09325 0.00000 -0.00105 0.00113 0.00008 2.09334 A18 2.09786 -0.00003 0.00015 -0.00020 -0.00005 2.09781 A19 1.93632 0.00091 0.01284 0.00671 0.01958 1.95589 A20 2.00849 -0.00046 -0.00292 -0.00105 -0.00408 2.00441 A21 1.90538 0.00062 -0.00009 0.00326 0.00305 1.90843 A22 1.86735 -0.00041 -0.00439 -0.00241 -0.00675 1.86060 A23 1.82926 -0.00003 -0.00081 0.00167 0.00068 1.82994 A24 1.90829 -0.00062 -0.00450 -0.00819 -0.01275 1.89555 A25 1.95288 0.00068 0.00325 0.00684 0.01011 1.96299 A26 1.91268 0.00011 -0.00974 0.00750 -0.00247 1.91021 A27 1.97511 -0.00013 0.00328 -0.00470 -0.00139 1.97372 A28 1.92325 -0.00081 0.00056 -0.00583 -0.00520 1.91805 A29 1.89416 0.00015 -0.00180 0.00490 0.00304 1.89720 A30 1.79977 -0.00010 0.00451 -0.01027 -0.00567 1.79409 A31 2.06379 0.00104 -0.00745 0.01693 0.00929 2.07308 A32 1.78296 0.00042 -0.00350 0.00200 -0.00175 1.78121 A33 1.81551 -0.00022 0.00727 -0.00942 -0.00227 1.81324 A34 1.90636 -0.00056 -0.02078 0.01161 -0.00908 1.89728 D1 0.00175 0.00004 0.00161 -0.00013 0.00148 0.00323 D2 3.13543 0.00008 0.00343 -0.00232 0.00109 3.13652 D3 -3.14088 0.00005 0.00100 0.00397 0.00497 -3.13591 D4 -0.00720 0.00009 0.00282 0.00178 0.00458 -0.00263 D5 0.01313 -0.00006 -0.00387 -0.00041 -0.00427 0.00886 D6 -3.13133 -0.00010 -0.00544 -0.00031 -0.00577 -3.13709 D7 -3.12742 -0.00007 -0.00326 -0.00449 -0.00775 -3.13517 D8 0.01131 -0.00012 -0.00483 -0.00439 -0.00924 0.00206 D9 -0.01873 0.00008 0.00564 0.00157 0.00716 -0.01157 D10 3.08520 0.00023 0.00655 0.00019 0.00668 3.09188 D11 3.13078 0.00005 0.00381 0.00376 0.00755 3.13833 D12 -0.04847 0.00019 0.00472 0.00238 0.00707 -0.04140 D13 0.02089 -0.00017 -0.01054 -0.00247 -0.01299 0.00790 D14 -3.10399 0.00008 0.00564 -0.00293 0.00264 -3.10135 D15 -3.08216 -0.00034 -0.01163 -0.00098 -0.01258 -3.09474 D16 0.07614 -0.00009 0.00455 -0.00144 0.00305 0.07919 D17 0.45653 0.00017 -0.02033 0.00394 -0.01631 0.44021 D18 2.57952 0.00001 -0.01823 0.00524 -0.01290 2.56663 D19 -1.55080 -0.00066 -0.02641 -0.00376 -0.03021 -1.58102 D20 -2.72353 0.00032 -0.01932 0.00244 -0.01682 -2.74035 D21 -0.60053 0.00015 -0.01722 0.00374 -0.01341 -0.61394 D22 1.55233 -0.00051 -0.02540 -0.00526 -0.03072 1.52160 D23 -0.00620 0.00015 0.00836 0.00194 0.01030 0.00410 D24 3.13462 0.00021 0.01368 -0.00089 0.01282 -3.13575 D25 3.11870 -0.00012 -0.00773 0.00245 -0.00544 3.11327 D26 -0.02366 -0.00006 -0.00241 -0.00038 -0.00292 -0.02658 D27 -1.33669 0.00014 0.02221 -0.02092 0.00133 -1.33536 D28 0.80202 -0.00035 0.01826 -0.01842 -0.00018 0.80184 D29 2.80000 -0.00049 0.01965 -0.02912 -0.00953 2.79047 D30 1.82161 0.00040 0.03836 -0.02141 0.01700 1.83862 D31 -2.32286 -0.00010 0.03441 -0.01892 0.01549 -2.30737 D32 -0.32488 -0.00023 0.03580 -0.02961 0.00615 -0.31873 D33 -0.01091 -0.00003 -0.00108 -0.00051 -0.00162 -0.01252 D34 3.13356 0.00001 0.00050 -0.00061 -0.00012 3.13344 D35 3.13146 -0.00009 -0.00639 0.00232 -0.00414 3.12732 D36 -0.00726 -0.00005 -0.00482 0.00222 -0.00264 -0.00990 D37 0.27556 0.00028 0.00730 0.01011 0.01743 0.29298 D38 2.25895 -0.00025 -0.01402 0.02022 0.00616 2.26511 D39 2.43549 0.00083 0.01861 0.01626 0.03485 2.47034 D40 -1.86431 0.00030 -0.00271 0.02637 0.02358 -1.84072 D41 -1.87576 0.00029 0.01319 0.01304 0.02626 -1.84950 D42 0.10764 -0.00024 -0.00814 0.02315 0.01499 0.12263 D43 -1.11837 -0.00046 -0.02898 0.03011 0.00115 -1.11722 D44 1.03787 -0.00007 -0.03116 0.03990 0.00871 1.04659 D45 3.05689 -0.00031 -0.03065 0.03765 0.00704 3.06393 D46 0.56381 0.00005 0.01541 -0.02545 -0.01013 0.55368 D47 -1.35135 0.00030 0.01643 -0.01994 -0.00365 -1.35500 Item Value Threshold Converged? Maximum Force 0.008798 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.040805 0.001800 NO RMS Displacement 0.010527 0.001200 NO Predicted change in Energy=-2.927956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006536 -1.113685 -0.138772 2 6 0 -1.695043 -1.585385 -0.109324 3 6 0 -0.617518 -0.686330 -0.001997 4 6 0 -0.877942 0.694952 0.061109 5 6 0 -2.200159 1.160935 0.026449 6 6 0 -3.261855 0.261483 -0.065511 7 1 0 0.857557 -2.220614 -0.366494 8 1 0 -3.836267 -1.814966 -0.216626 9 1 0 -1.504064 -2.655519 -0.161874 10 6 0 0.765460 -1.217015 0.091408 11 6 0 0.264594 1.670184 0.123528 12 1 0 -2.397297 2.231452 0.070027 13 1 0 -4.287466 0.625328 -0.084591 14 1 0 0.727306 1.715442 1.126807 15 8 0 1.247833 1.313821 -0.849708 16 8 0 3.075930 -0.030858 0.346350 17 16 0 2.051180 -0.163057 -0.690728 18 1 0 -0.022998 2.697666 -0.182436 19 1 0 1.031556 -1.366379 1.161819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394053 0.000000 3 C 2.430792 1.407437 0.000000 4 C 2.800363 2.428300 1.407034 0.000000 5 C 2.418975 2.795685 2.432684 1.402355 0.000000 6 C 1.400587 2.422342 2.809787 2.426307 1.394514 7 H 4.025961 2.642994 2.159335 3.419843 4.575905 8 H 1.089179 2.156169 3.417636 3.889539 3.404692 9 H 2.152953 1.088311 2.165462 3.415758 3.883984 10 C 3.780425 2.496010 1.484243 2.521370 3.801810 11 C 4.303374 3.806984 2.519333 1.503451 2.518684 12 H 3.406568 3.885045 3.418517 2.160868 1.089389 13 H 2.160528 3.407128 3.898178 3.413345 2.157789 14 H 4.852548 4.276827 2.975106 2.180351 3.176210 15 O 4.949532 4.196913 2.863346 2.394056 3.560852 16 O 6.197117 5.038489 3.767299 4.030046 5.418470 17 S 5.175794 4.049103 2.805372 3.143437 4.510120 18 H 4.840434 4.598435 3.440559 2.191143 2.673052 19 H 4.249892 3.016308 2.129878 3.017753 4.256802 6 7 8 9 10 6 C 0.000000 7 H 4.818812 0.000000 8 H 2.159729 4.713703 0.000000 9 H 3.407054 2.410034 2.479657 0.000000 10 C 4.292999 1.106963 4.650626 2.698923 0.000000 11 C 3.802107 3.966111 5.392499 4.682020 2.930498 12 H 2.155598 5.532225 4.304219 4.973341 4.679253 13 H 1.088405 5.886435 2.485166 4.303168 5.381195 14 H 4.410104 4.211822 5.924086 5.073953 3.110113 15 O 4.696771 3.588598 6.003180 4.878699 2.742902 16 O 6.357877 3.197555 7.160898 5.303158 2.609643 17 S 5.366514 2.400709 6.133157 4.373993 1.837291 18 H 4.054485 4.999873 5.908134 5.554329 4.002671 19 H 4.752857 1.759470 5.079080 3.137422 1.113057 11 12 13 14 15 11 C 0.000000 12 H 2.720946 0.000000 13 H 4.675071 2.485212 0.000000 14 H 1.105766 3.338592 5.272928 0.000000 15 O 1.428615 3.869746 5.630182 2.082992 0.000000 16 O 3.293448 5.928795 7.405126 3.028979 2.565278 17 S 2.686201 5.108950 6.416182 2.929989 1.688730 18 H 1.109973 2.432774 4.742346 1.800509 1.993813 19 H 3.299545 5.088559 5.814846 3.097001 3.358048 16 17 18 19 16 O 0.000000 17 S 1.463939 0.000000 18 H 4.162668 3.569918 0.000000 19 H 2.574504 2.433012 4.408579 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 -3.014477 -0.914093 -0.126763 2 6 0 -1.743953 -1.482533 -0.049116 3 6 0 -0.608747 -0.667778 0.119286 4 6 0 -0.768996 0.728085 0.194327 5 6 0 -2.050396 1.291694 0.110919 6 6 0 -3.170536 0.475156 -0.041461 7 1 0 0.763604 -2.302604 -0.207401 8 1 0 -3.889498 -1.550500 -0.251801 9 1 0 -1.630384 -2.563110 -0.111369 10 6 0 0.725832 -1.301223 0.262894 11 6 0 0.438579 1.614564 0.321928 12 1 0 -2.169680 2.373233 0.163954 13 1 0 -4.164653 0.914614 -0.098322 14 1 0 0.858849 1.611642 1.344710 15 8 0 1.434623 1.199154 -0.614166 16 8 0 3.104138 -0.294033 0.636339 17 16 0 2.118974 -0.335479 -0.445719 18 1 0 0.241353 2.664661 0.021198 19 1 0 0.932896 -1.484471 1.341060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4178083 0.6875629 0.5661272 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 341.0337437825 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000761 -0.000303 0.000272 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) = -0.788053984907E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475335 0.000449973 0.000069730 2 6 0.000535107 0.000294395 -0.000225004 3 6 -0.000363426 0.000063137 -0.000050356 4 6 0.000237700 0.000126751 -0.000239631 5 6 0.000551609 0.000195745 0.000040918 6 6 -0.000358372 -0.000619910 -0.000036720 7 1 -0.000353541 -0.000117332 0.000130309 8 1 0.000077280 -0.000118008 -0.000032650 9 1 -0.000084703 -0.000062490 -0.000052013 10 6 0.000738618 -0.000328559 0.000421099 11 6 -0.001570166 0.000393124 0.000184461 12 1 -0.000213704 0.000085034 0.000046204 13 1 0.000043402 0.000145390 -0.000022187 14 1 0.000431290 -0.000277259 0.000818590 15 8 0.002088050 -0.003471057 -0.000803925 16 8 0.000655802 -0.000571000 0.000979588 17 16 -0.002240339 0.003880142 -0.001544916 18 1 -0.000021241 -0.000201019 -0.000028353 19 1 0.000321969 0.000132944 0.000344854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880142 RMS 0.000919422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234399 RMS 0.000432231 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -3.36D-04 DEPred=-2.93D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.1617D+00 3.0422D-01 Trust test= 1.15D+00 RLast= 1.01D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00952 0.01523 0.01564 0.01690 Eigenvalues --- 0.02021 0.02045 0.02099 0.02128 0.02133 Eigenvalues --- 0.02168 0.03925 0.04845 0.05771 0.06551 Eigenvalues --- 0.07266 0.09765 0.11278 0.11788 0.12224 Eigenvalues --- 0.15121 0.15997 0.16000 0.16008 0.16058 Eigenvalues --- 0.19308 0.20029 0.21999 0.22636 0.23418 Eigenvalues --- 0.24030 0.24666 0.29329 0.32222 0.32582 Eigenvalues --- 0.32846 0.33156 0.33614 0.34858 0.34889 Eigenvalues --- 0.34963 0.35058 0.37373 0.40719 0.41085 Eigenvalues --- 0.42961 0.44979 0.45923 0.47371 0.48455 Eigenvalues --- 0.86099 RFO step: Lambda=-9.46374012D-05 EMin= 3.61415664D-03 Quartic linear search produced a step of 0.18122. Iteration 1 RMS(Cart)= 0.01543755 RMS(Int)= 0.00014016 Iteration 2 RMS(Cart)= 0.00016992 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 0.00037 0.00041 0.00086 0.00127 2.63565 R2 2.64673 -0.00030 -0.00061 -0.00055 -0.00115 2.64558 R3 2.05825 0.00002 0.00011 0.00000 0.00011 2.05836 R4 2.65967 -0.00019 -0.00045 -0.00091 -0.00137 2.65830 R5 2.05661 0.00005 -0.00003 0.00006 0.00003 2.05664 R6 2.65891 -0.00031 0.00136 0.00039 0.00172 2.66063 R7 2.80481 0.00042 -0.00159 0.00115 -0.00045 2.80436 R8 2.65007 0.00002 -0.00095 -0.00068 -0.00164 2.64842 R9 2.84111 -0.00066 0.00025 -0.00122 -0.00098 2.84013 R10 2.63525 0.00036 0.00050 0.00093 0.00145 2.63669 R11 2.05865 0.00012 -0.00008 0.00021 0.00013 2.05878 R12 2.05679 0.00001 0.00002 -0.00006 -0.00004 2.05675 R13 2.09186 0.00002 -0.00098 -0.00015 -0.00113 2.09073 R14 3.47198 0.00021 0.00209 0.00345 0.00555 3.47753 R15 2.10337 0.00039 -0.00015 0.00070 0.00054 2.10392 R16 2.08959 0.00091 -0.00293 0.00158 -0.00136 2.08824 R17 2.69969 0.00125 0.00009 0.00337 0.00345 2.70315 R18 2.09755 -0.00017 0.00076 -0.00041 0.00035 2.09789 R19 3.19124 -0.00323 -0.00421 -0.00564 -0.00982 3.18141 R20 2.76644 0.00110 0.00308 0.00085 0.00393 2.77037 A1 2.09742 -0.00005 0.00013 0.00037 0.00051 2.09793 A2 2.09477 -0.00012 -0.00004 -0.00117 -0.00121 2.09357 A3 2.09099 0.00017 -0.00009 0.00080 0.00070 2.09169 A4 2.10101 0.00016 0.00007 -0.00021 -0.00016 2.10085 A5 2.09069 -0.00018 0.00007 -0.00066 -0.00058 2.09011 A6 2.09146 0.00002 -0.00015 0.00088 0.00074 2.09220 A7 2.08153 -0.00013 -0.00034 -0.00041 -0.00073 2.08080 A8 2.08261 0.00017 0.00050 0.00368 0.00425 2.08687 A9 2.11840 -0.00004 -0.00016 -0.00319 -0.00345 2.11495 A10 2.09394 0.00016 0.00012 0.00111 0.00124 2.09519 A11 2.09208 -0.00025 -0.00072 -0.00593 -0.00675 2.08533 A12 2.09671 0.00009 0.00054 0.00482 0.00542 2.10213 A13 2.10034 -0.00001 0.00004 -0.00090 -0.00088 2.09946 A14 2.08997 0.00021 -0.00009 0.00160 0.00152 2.09149 A15 2.09288 -0.00019 0.00005 -0.00070 -0.00065 2.09223 A16 2.09203 -0.00013 -0.00001 0.00002 0.00002 2.09205 A17 2.09334 0.00022 0.00002 0.00099 0.00101 2.09435 A18 2.09781 -0.00009 -0.00001 -0.00102 -0.00103 2.09678 A19 1.95589 -0.00031 0.00355 -0.00018 0.00339 1.95928 A20 2.00441 -0.00041 -0.00074 -0.00460 -0.00544 1.99897 A21 1.90843 0.00043 0.00055 0.00265 0.00319 1.91162 A22 1.86060 0.00038 -0.00122 0.00287 0.00169 1.86230 A23 1.82994 -0.00001 0.00012 0.00072 0.00081 1.83075 A24 1.89555 -0.00004 -0.00231 -0.00105 -0.00335 1.89219 A25 1.96299 -0.00006 0.00183 0.00058 0.00242 1.96542 A26 1.91021 0.00006 -0.00045 -0.00863 -0.00919 1.90103 A27 1.97372 -0.00013 -0.00025 0.00302 0.00278 1.97650 A28 1.91805 -0.00009 -0.00094 0.00197 0.00104 1.91909 A29 1.89720 0.00019 0.00055 0.00231 0.00284 1.90004 A30 1.79409 0.00004 -0.00103 0.00080 -0.00017 1.79392 A31 2.07308 0.00018 0.00168 -0.00538 -0.00381 2.06927 A32 1.78121 0.00038 -0.00032 -0.00352 -0.00393 1.77728 A33 1.81324 -0.00096 -0.00041 -0.00511 -0.00553 1.80771 A34 1.89728 0.00049 -0.00165 0.00650 0.00486 1.90214 D1 0.00323 0.00001 0.00027 0.00051 0.00079 0.00402 D2 3.13652 0.00004 0.00020 0.00113 0.00133 3.13785 D3 -3.13591 -0.00002 0.00090 -0.00066 0.00024 -3.13567 D4 -0.00263 0.00001 0.00083 -0.00004 0.00079 -0.00184 D5 0.00886 0.00000 -0.00077 0.00022 -0.00056 0.00831 D6 -3.13709 -0.00001 -0.00104 -0.00111 -0.00216 -3.13926 D7 -3.13517 0.00003 -0.00140 0.00138 -0.00002 -3.13519 D8 0.00206 0.00001 -0.00168 0.00005 -0.00163 0.00044 D9 -0.01157 -0.00004 0.00130 -0.00192 -0.00062 -0.01219 D10 3.09188 0.00005 0.00121 0.00029 0.00150 3.09339 D11 3.13833 -0.00006 0.00137 -0.00253 -0.00117 3.13717 D12 -0.04140 0.00003 0.00128 -0.00033 0.00096 -0.04044 D13 0.00790 0.00005 -0.00235 0.00261 0.00025 0.00816 D14 -3.10135 -0.00002 0.00048 0.00256 0.00303 -3.09832 D15 -3.09474 -0.00005 -0.00228 0.00020 -0.00209 -3.09682 D16 0.07919 -0.00011 0.00055 0.00015 0.00069 0.07988 D17 0.44021 -0.00017 -0.00296 -0.02135 -0.02428 0.41593 D18 2.56663 -0.00022 -0.00234 -0.02117 -0.02348 2.54315 D19 -1.58102 -0.00024 -0.00548 -0.02377 -0.02927 -1.61028 D20 -2.74035 -0.00008 -0.00305 -0.01903 -0.02204 -2.76240 D21 -0.61394 -0.00013 -0.00243 -0.01885 -0.02124 -0.63518 D22 1.52160 -0.00015 -0.00557 -0.02145 -0.02703 1.49457 D23 0.00410 -0.00004 0.00187 -0.00191 -0.00004 0.00406 D24 -3.13575 -0.00005 0.00232 -0.00047 0.00186 -3.13388 D25 3.11327 0.00002 -0.00099 -0.00206 -0.00307 3.11019 D26 -0.02658 0.00001 -0.00053 -0.00062 -0.00117 -0.02775 D27 -1.33536 0.00011 0.00024 0.02385 0.02409 -1.31127 D28 0.80184 -0.00001 -0.00003 0.02059 0.02052 0.82235 D29 2.79047 0.00000 -0.00173 0.01794 0.01617 2.80665 D30 1.83862 0.00004 0.00308 0.02387 0.02696 1.86558 D31 -2.30737 -0.00008 0.00281 0.02061 0.02339 -2.28398 D32 -0.31873 -0.00006 0.00111 0.01796 0.01904 -0.29969 D33 -0.01252 0.00001 -0.00029 0.00049 0.00019 -0.01233 D34 3.13344 0.00002 -0.00002 0.00182 0.00179 3.13524 D35 3.12732 0.00002 -0.00075 -0.00095 -0.00171 3.12561 D36 -0.00990 0.00004 -0.00048 0.00038 -0.00010 -0.01001 D37 0.29298 0.00015 0.00316 0.01415 0.01730 0.31029 D38 2.26511 0.00049 0.00112 0.01821 0.01932 2.28443 D39 2.47034 -0.00024 0.00632 0.01297 0.01928 2.48961 D40 -1.84072 0.00010 0.00427 0.01703 0.02130 -1.81943 D41 -1.84950 -0.00009 0.00476 0.01472 0.01948 -1.83002 D42 0.12263 0.00025 0.00272 0.01878 0.02150 0.14413 D43 -1.11722 -0.00018 0.00021 -0.02420 -0.02397 -1.14119 D44 1.04659 -0.00028 0.00158 -0.02797 -0.02641 1.02018 D45 3.06393 -0.00008 0.00128 -0.02407 -0.02280 3.04113 D46 0.55368 -0.00028 -0.00184 0.00524 0.00333 0.55701 D47 -1.35500 0.00046 -0.00066 0.01019 0.00952 -1.34549 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.059445 0.001800 NO RMS Displacement 0.015477 0.001200 NO Predicted change in Energy=-5.558296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007647 -1.112910 -0.145859 2 6 0 -1.695775 -1.585143 -0.110492 3 6 0 -0.619360 -0.686787 0.004079 4 6 0 -0.881216 0.695131 0.067658 5 6 0 -2.202143 1.161636 0.026640 6 6 0 -3.263635 0.261501 -0.072327 7 1 0 0.861830 -2.223411 -0.335037 8 1 0 -3.836296 -1.814939 -0.229144 9 1 0 -1.505311 -2.655306 -0.164641 10 6 0 0.765264 -1.211650 0.102064 11 6 0 0.266560 1.663152 0.133615 12 1 0 -2.400458 2.232064 0.068811 13 1 0 -4.288772 0.626209 -0.098024 14 1 0 0.744117 1.688646 1.129819 15 8 0 1.231000 1.307543 -0.861153 16 8 0 3.080025 -0.029078 0.315215 17 16 0 2.039818 -0.161146 -0.709349 18 1 0 -0.015183 2.697186 -0.155943 19 1 0 1.041452 -1.335246 1.173502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394727 0.000000 3 C 2.430634 1.406713 0.000000 4 C 2.799341 2.427940 1.407944 0.000000 5 C 2.419122 2.796428 2.433594 1.401484 0.000000 6 C 1.399979 2.422754 2.810210 2.425603 1.395279 7 H 4.030118 2.645591 2.161050 3.423194 4.580096 8 H 1.089238 2.156087 3.416987 3.888578 3.405272 9 H 2.153219 1.088327 2.165281 3.415975 3.884740 10 C 3.782337 2.498278 1.484003 2.519503 3.800484 11 C 4.301750 3.802863 2.514726 1.502932 2.521399 12 H 3.406408 3.885846 3.419970 2.161079 1.089460 13 H 2.160579 3.407912 3.898585 3.412278 2.157833 14 H 4.853020 4.267217 2.961256 2.181046 3.189858 15 O 4.933191 4.182958 2.854787 2.387299 3.549075 16 O 6.200567 5.040916 3.770256 4.034500 5.422395 17 S 5.167231 4.042407 2.802945 3.141558 4.503960 18 H 4.844768 4.600522 3.441207 2.192769 2.678441 19 H 4.264429 3.033728 2.132216 3.006988 4.250956 6 7 8 9 10 6 C 0.000000 7 H 4.823201 0.000000 8 H 2.159661 4.717038 0.000000 9 H 3.407049 2.412245 2.478683 0.000000 10 C 4.293322 1.106364 4.652742 2.703846 0.000000 11 C 3.803855 3.959716 5.390931 4.677345 2.917908 12 H 2.155948 5.536865 4.304491 4.974150 4.677827 13 H 1.088383 5.891112 2.486187 4.303537 5.381546 14 H 4.420856 4.178976 5.924700 5.060184 3.077083 15 O 4.681687 3.588972 5.985551 4.865871 2.736975 16 O 6.362126 3.187211 7.163876 5.305906 2.608070 17 S 5.358268 2.404309 6.123262 4.368693 1.840227 18 H 4.061034 5.001350 5.913166 5.556053 3.994329 19 H 4.757675 1.759770 5.098034 3.165310 1.113345 11 12 13 14 15 11 C 0.000000 12 H 2.727791 0.000000 13 H 4.677601 2.484419 0.000000 14 H 1.105049 3.362944 5.288321 0.000000 15 O 1.430443 3.860966 5.613774 2.084770 0.000000 16 O 3.288192 5.933731 7.409408 3.011747 2.566961 17 S 2.680130 5.103825 6.406613 2.912577 1.683531 18 H 1.110157 2.440572 4.749302 1.801908 1.995345 19 H 3.266836 5.078660 5.820255 3.038789 3.340672 16 17 18 19 16 O 0.000000 17 S 1.466016 0.000000 18 H 4.151483 3.563614 0.000000 19 H 2.568757 2.433182 4.375433 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 -3.011491 -0.914227 -0.134545 2 6 0 -1.740979 -1.482934 -0.047168 3 6 0 -0.607855 -0.668439 0.130227 4 6 0 -0.769984 0.728212 0.203619 5 6 0 -2.049676 1.291950 0.110096 6 6 0 -3.168787 0.474381 -0.051064 7 1 0 0.770383 -2.306463 -0.165530 8 1 0 -3.884792 -1.551728 -0.266364 9 1 0 -1.627469 -2.563532 -0.109468 10 6 0 0.728356 -1.295801 0.282620 11 6 0 0.441611 1.607478 0.336789 12 1 0 -2.170431 2.373543 0.160081 13 1 0 -4.162011 0.914465 -0.117474 14 1 0 0.873025 1.585148 1.353900 15 8 0 1.422372 1.193575 -0.618700 16 8 0 3.111472 -0.291032 0.619110 17 16 0 2.113014 -0.332861 -0.453521 18 1 0 0.250453 2.663069 0.051070 19 1 0 0.944703 -1.452780 1.363401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4232988 0.6881801 0.5673569 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 341.1584495822 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000458 -0.000276 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) = -0.788759630917E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300258 0.000185570 0.000053422 2 6 0.000401571 0.000185751 -0.000210116 3 6 -0.000510073 -0.000013360 -0.000041278 4 6 0.000330517 -0.000166292 0.000164700 5 6 0.000264824 0.000138354 -0.000084285 6 6 -0.000164566 -0.000285578 -0.000071781 7 1 -0.000426208 -0.000141211 0.000118747 8 1 0.000054782 -0.000068478 -0.000030121 9 1 -0.000053216 -0.000043812 -0.000020165 10 6 0.001131534 0.000026481 0.000313930 11 6 -0.001784727 0.000944029 -0.000775201 12 1 -0.000113069 0.000028120 0.000107150 13 1 0.000017826 0.000085906 0.000041634 14 1 0.000462343 -0.000079699 0.000984745 15 8 0.001829222 -0.001741241 -0.000390982 16 8 -0.000388041 -0.000473017 -0.000236633 17 16 -0.000765964 0.001796032 -0.000242203 18 1 -0.000058275 -0.000419100 0.000185127 19 1 0.000071778 0.000041544 0.000133310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829222 RMS 0.000586165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450884 RMS 0.000273292 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -7.06D-05 DEPred=-5.56D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.1617D+00 3.2022D-01 Trust test= 1.27D+00 RLast= 1.07D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00437 0.00758 0.01539 0.01567 0.01688 Eigenvalues --- 0.02021 0.02046 0.02112 0.02129 0.02133 Eigenvalues --- 0.02169 0.04033 0.04690 0.05945 0.06580 Eigenvalues --- 0.07218 0.09993 0.11253 0.11728 0.12172 Eigenvalues --- 0.13847 0.15919 0.16000 0.16002 0.16008 Eigenvalues --- 0.19099 0.20045 0.22001 0.22630 0.23401 Eigenvalues --- 0.23748 0.24665 0.29926 0.32209 0.32480 Eigenvalues --- 0.32862 0.33216 0.33646 0.34852 0.34889 Eigenvalues --- 0.34962 0.35040 0.35174 0.40785 0.41265 Eigenvalues --- 0.41418 0.45000 0.45592 0.46049 0.47423 Eigenvalues --- 0.89158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.69574348D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36111 -0.36111 Iteration 1 RMS(Cart)= 0.00905186 RMS(Int)= 0.00007013 Iteration 2 RMS(Cart)= 0.00007294 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 0.00021 0.00046 0.00038 0.00084 2.63650 R2 2.64558 -0.00012 -0.00041 -0.00067 -0.00108 2.64450 R3 2.05836 0.00000 0.00004 0.00003 0.00007 2.05843 R4 2.65830 -0.00016 -0.00049 -0.00049 -0.00099 2.65731 R5 2.05664 0.00003 0.00001 0.00015 0.00016 2.05681 R6 2.66063 -0.00016 0.00062 0.00069 0.00131 2.66194 R7 2.80436 0.00038 -0.00016 -0.00054 -0.00070 2.80366 R8 2.64842 0.00004 -0.00059 -0.00018 -0.00078 2.64764 R9 2.84013 -0.00031 -0.00035 -0.00021 -0.00057 2.83956 R10 2.63669 0.00018 0.00052 0.00051 0.00104 2.63774 R11 2.05878 0.00005 0.00005 0.00011 0.00016 2.05894 R12 2.05675 0.00001 -0.00002 -0.00002 -0.00004 2.05671 R13 2.09073 0.00005 -0.00041 -0.00043 -0.00084 2.08989 R14 3.47753 -0.00005 0.00200 0.00135 0.00335 3.48087 R15 2.10392 0.00014 0.00020 0.00026 0.00045 2.10437 R16 2.08824 0.00109 -0.00049 0.00153 0.00104 2.08928 R17 2.70315 0.00121 0.00125 0.00354 0.00479 2.70794 R18 2.09789 -0.00042 0.00013 -0.00040 -0.00028 2.09762 R19 3.18141 -0.00145 -0.00355 -0.00966 -0.01321 3.16820 R20 2.77037 -0.00048 0.00142 0.00177 0.00318 2.77355 A1 2.09793 -0.00005 0.00018 -0.00020 -0.00002 2.09791 A2 2.09357 -0.00006 -0.00044 -0.00066 -0.00110 2.09247 A3 2.09169 0.00012 0.00025 0.00086 0.00111 2.09280 A4 2.10085 0.00010 -0.00006 0.00051 0.00044 2.10129 A5 2.09011 -0.00011 -0.00021 -0.00070 -0.00090 2.08920 A6 2.09220 0.00001 0.00027 0.00019 0.00046 2.09266 A7 2.08080 -0.00003 -0.00026 -0.00026 -0.00052 2.08028 A8 2.08687 -0.00001 0.00154 -0.00004 0.00155 2.08841 A9 2.11495 0.00004 -0.00125 0.00038 -0.00093 2.11402 A10 2.09519 0.00005 0.00045 -0.00031 0.00015 2.09533 A11 2.08533 0.00001 -0.00244 0.00203 -0.00047 2.08486 A12 2.10213 -0.00005 0.00196 -0.00181 0.00020 2.10233 A13 2.09946 0.00001 -0.00032 0.00035 0.00002 2.09948 A14 2.09149 0.00010 0.00055 0.00066 0.00121 2.09270 A15 2.09223 -0.00011 -0.00023 -0.00100 -0.00123 2.09100 A16 2.09205 -0.00006 0.00001 -0.00011 -0.00010 2.09195 A17 2.09435 0.00012 0.00036 0.00085 0.00121 2.09556 A18 2.09678 -0.00006 -0.00037 -0.00074 -0.00111 2.09566 A19 1.95928 -0.00039 0.00122 -0.00099 0.00026 1.95954 A20 1.99897 -0.00022 -0.00196 -0.00171 -0.00374 1.99523 A21 1.91162 0.00020 0.00115 0.00180 0.00295 1.91457 A22 1.86230 0.00037 0.00061 0.00248 0.00313 1.86543 A23 1.83075 -0.00001 0.00029 0.00048 0.00076 1.83151 A24 1.89219 0.00007 -0.00121 -0.00194 -0.00314 1.88905 A25 1.96542 -0.00014 0.00088 -0.00100 -0.00012 1.96530 A26 1.90103 -0.00006 -0.00332 0.00424 0.00083 1.90186 A27 1.97650 -0.00002 0.00100 -0.00091 0.00012 1.97662 A28 1.91909 -0.00008 0.00038 -0.00432 -0.00392 1.91517 A29 1.90004 0.00006 0.00103 0.00169 0.00271 1.90274 A30 1.79392 0.00027 -0.00006 0.00023 0.00019 1.79411 A31 2.06927 0.00017 -0.00137 0.00992 0.00847 2.07774 A32 1.77728 0.00027 -0.00142 0.00212 0.00058 1.77785 A33 1.80771 -0.00066 -0.00200 -0.00473 -0.00672 1.80099 A34 1.90214 0.00032 0.00176 0.00409 0.00588 1.90802 D1 0.00402 0.00002 0.00028 0.00050 0.00079 0.00481 D2 3.13785 0.00002 0.00048 0.00017 0.00065 3.13850 D3 -3.13567 0.00000 0.00009 0.00052 0.00061 -3.13506 D4 -0.00184 0.00001 0.00029 0.00019 0.00047 -0.00136 D5 0.00831 0.00001 -0.00020 0.00057 0.00037 0.00868 D6 -3.13926 0.00003 -0.00078 0.00059 -0.00019 -3.13945 D7 -3.13519 0.00002 -0.00001 0.00056 0.00055 -3.13464 D8 0.00044 0.00004 -0.00059 0.00057 -0.00001 0.00042 D9 -0.01219 -0.00004 -0.00023 -0.00200 -0.00223 -0.01442 D10 3.09339 0.00004 0.00054 0.00050 0.00104 3.09442 D11 3.13717 -0.00004 -0.00042 -0.00166 -0.00209 3.13508 D12 -0.04044 0.00004 0.00035 0.00083 0.00118 -0.03926 D13 0.00816 0.00003 0.00009 0.00244 0.00253 0.01069 D14 -3.09832 0.00002 0.00109 0.00518 0.00628 -3.09204 D15 -3.09682 -0.00005 -0.00075 -0.00009 -0.00084 -3.09766 D16 0.07988 -0.00006 0.00025 0.00265 0.00291 0.08280 D17 0.41593 -0.00021 -0.00877 -0.00895 -0.01770 0.39823 D18 2.54315 -0.00019 -0.00848 -0.00772 -0.01617 2.52698 D19 -1.61028 -0.00009 -0.01057 -0.01008 -0.02066 -1.63094 D20 -2.76240 -0.00013 -0.00796 -0.00642 -0.01436 -2.77676 D21 -0.63518 -0.00011 -0.00767 -0.00518 -0.01283 -0.64801 D22 1.49457 -0.00001 -0.00976 -0.00755 -0.01732 1.47726 D23 0.00406 -0.00001 -0.00001 -0.00140 -0.00141 0.00265 D24 -3.13388 -0.00007 0.00067 -0.00178 -0.00110 -3.13499 D25 3.11019 0.00001 -0.00111 -0.00409 -0.00521 3.10498 D26 -0.02775 -0.00005 -0.00042 -0.00447 -0.00491 -0.03266 D27 -1.31127 0.00002 0.00870 -0.00867 0.00004 -1.31123 D28 0.82235 -0.00022 0.00741 -0.01183 -0.00443 0.81792 D29 2.80665 0.00006 0.00584 -0.00944 -0.00361 2.80304 D30 1.86558 0.00000 0.00974 -0.00595 0.00381 1.86939 D31 -2.28398 -0.00024 0.00845 -0.00911 -0.00066 -2.28464 D32 -0.29969 0.00004 0.00688 -0.00671 0.00016 -0.29953 D33 -0.01233 -0.00001 0.00007 -0.00012 -0.00006 -0.01239 D34 3.13524 -0.00003 0.00065 -0.00015 0.00050 3.13574 D35 3.12561 0.00005 -0.00062 0.00027 -0.00036 3.12525 D36 -0.01001 0.00003 -0.00004 0.00024 0.00020 -0.00981 D37 0.31029 0.00013 0.00625 0.01329 0.01953 0.32981 D38 2.28443 0.00036 0.00698 0.01689 0.02385 2.30829 D39 2.48961 -0.00023 0.00696 0.01273 0.01969 2.50931 D40 -1.81943 -0.00001 0.00769 0.01634 0.02402 -1.79541 D41 -1.83002 -0.00003 0.00703 0.01359 0.02062 -1.80940 D42 0.14413 0.00019 0.00776 0.01719 0.02495 0.16908 D43 -1.14119 0.00025 -0.00866 0.02137 0.01275 -1.12844 D44 1.02018 -0.00002 -0.00954 0.02012 0.01059 1.03077 D45 3.04113 0.00016 -0.00823 0.02033 0.01212 3.05326 D46 0.55701 -0.00035 0.00120 -0.02084 -0.01969 0.53732 D47 -1.34549 0.00016 0.00344 -0.01790 -0.01447 -1.35996 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.043260 0.001800 NO RMS Displacement 0.009065 0.001200 NO Predicted change in Energy=-3.500383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007619 -1.112832 -0.150995 2 6 0 -1.695125 -1.584417 -0.112583 3 6 0 -0.619751 -0.686500 0.008594 4 6 0 -0.882863 0.695844 0.073038 5 6 0 -2.203558 1.161524 0.029349 6 6 0 -3.264654 0.260662 -0.074871 7 1 0 0.861286 -2.225718 -0.316010 8 1 0 -3.834761 -1.816134 -0.238892 9 1 0 -1.504676 -2.654528 -0.169480 10 6 0 0.765234 -1.209009 0.108418 11 6 0 0.264378 1.664110 0.137864 12 1 0 -2.403933 2.231587 0.073154 13 1 0 -4.289480 0.626000 -0.103024 14 1 0 0.743389 1.689320 1.133990 15 8 0 1.232851 1.305994 -0.855737 16 8 0 3.088521 -0.047407 0.292323 17 16 0 2.032907 -0.161165 -0.721031 18 1 0 -0.017153 2.697284 -0.154394 19 1 0 1.049277 -1.317160 1.179723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395173 0.000000 3 C 2.430873 1.406189 0.000000 4 C 2.799301 2.427718 1.408636 0.000000 5 C 2.419036 2.796219 2.433942 1.401072 0.000000 6 C 1.399409 2.422635 2.810622 2.425735 1.395830 7 H 4.029165 2.643461 2.160562 3.424754 4.581042 8 H 1.089277 2.155850 3.416667 3.888578 3.405763 9 H 2.153138 1.088414 2.165164 3.416205 3.884614 10 C 3.782984 2.498628 1.483632 2.519115 3.799922 11 C 4.301257 3.802013 2.514710 1.502632 2.520928 12 H 3.405850 3.885716 3.420922 2.161518 1.089543 13 H 2.160788 3.408330 3.898978 3.411879 2.157633 14 H 4.855234 4.268214 2.961282 2.181125 3.191128 15 O 4.932440 4.180884 2.854686 2.389801 3.551500 16 O 6.204400 5.040795 3.773622 4.046282 5.434774 17 S 5.161154 4.036592 2.800879 3.141134 4.501135 18 H 4.843540 4.598945 3.440885 2.192474 2.678187 19 H 4.274455 3.045196 2.134227 3.001682 4.248314 6 7 8 9 10 6 C 0.000000 7 H 4.823237 0.000000 8 H 2.159862 4.714506 0.000000 9 H 3.406582 2.408968 2.477300 0.000000 10 C 4.293429 1.105921 4.652868 2.705411 0.000000 11 C 3.803813 3.961447 5.390453 4.677035 2.916598 12 H 2.155759 5.539013 4.304496 4.974098 4.677881 13 H 1.088362 5.891353 2.487820 4.303651 5.381645 14 H 4.423440 4.176592 5.927265 5.061803 3.074506 15 O 4.682950 3.591985 5.984051 4.863202 2.733771 16 O 6.371230 3.174222 7.165362 5.301679 2.603997 17 S 5.353468 2.408136 6.115628 4.362977 1.841999 18 H 4.060753 5.003372 5.912039 5.554714 3.992534 19 H 4.761673 1.760123 5.110310 3.183014 1.113584 11 12 13 14 15 11 C 0.000000 12 H 2.728754 0.000000 13 H 4.676892 2.482788 0.000000 14 H 1.105601 3.365273 5.290616 0.000000 15 O 1.432979 3.865974 5.614722 2.084592 0.000000 16 O 3.305894 5.950537 7.419209 3.037148 2.567732 17 S 2.682727 5.103091 6.401104 2.920318 1.676541 18 H 1.110010 2.442410 4.748224 1.803981 1.997519 19 H 3.254153 5.073732 5.824400 3.022347 3.325317 16 17 18 19 16 O 0.000000 17 S 1.467702 0.000000 18 H 4.168705 3.562942 0.000000 19 H 2.560911 2.432431 4.362671 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 -3.008664 -0.918497 -0.140578 2 6 0 -1.736764 -1.484196 -0.046957 3 6 0 -0.606798 -0.667790 0.137507 4 6 0 -0.772825 0.729199 0.209007 5 6 0 -2.053065 1.289659 0.109644 6 6 0 -3.169832 0.469101 -0.057252 7 1 0 0.773850 -2.306572 -0.138591 8 1 0 -3.878959 -1.559126 -0.277338 9 1 0 -1.621086 -2.564612 -0.109931 10 6 0 0.730714 -1.290179 0.295167 11 6 0 0.436497 1.611170 0.341573 12 1 0 -2.178006 2.370885 0.159073 13 1 0 -4.163256 0.907914 -0.128557 14 1 0 0.867635 1.590992 1.359447 15 8 0 1.423420 1.194571 -0.610192 16 8 0 3.119835 -0.301759 0.604889 17 16 0 2.108723 -0.327988 -0.458649 18 1 0 0.244212 2.665074 0.050997 19 1 0 0.954428 -1.430057 1.377043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4239324 0.6880476 0.5672482 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 341.1356518885 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 -0.000140 -0.000509 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) = -0.789149548954E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120368 -0.000090410 0.000033977 2 6 0.000156667 0.000019151 -0.000099892 3 6 -0.000539116 0.000295533 -0.000103797 4 6 0.000632638 -0.000318660 -0.000170177 5 6 -0.000037329 0.000045838 -0.000101272 6 6 -0.000010193 0.000088314 -0.000005636 7 1 -0.000234757 -0.000175991 0.000098773 8 1 0.000009368 -0.000002024 -0.000037465 9 1 -0.000013463 -0.000020035 0.000006576 10 6 0.001098762 0.000398695 0.000171179 11 6 -0.000728381 0.000337848 -0.000816798 12 1 -0.000011489 -0.000000875 0.000094510 13 1 -0.000020284 0.000011254 0.000053639 14 1 0.000269111 0.000037495 0.000714699 15 8 -0.000144159 0.000489205 -0.000099282 16 8 -0.001182591 -0.000327152 -0.001302246 17 16 0.000878977 -0.000233352 0.001397962 18 1 0.000122918 -0.000510268 0.000173519 19 1 -0.000126312 -0.000044565 -0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397962 RMS 0.000438871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001775029 RMS 0.000229242 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.90D-05 DEPred=-3.50D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 4.1617D+00 2.3783D-01 Trust test= 1.11D+00 RLast= 7.93D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00327 0.00701 0.01541 0.01588 0.01711 Eigenvalues --- 0.02021 0.02043 0.02102 0.02129 0.02134 Eigenvalues --- 0.02170 0.04070 0.04546 0.05995 0.06615 Eigenvalues --- 0.07292 0.10097 0.11054 0.11716 0.12190 Eigenvalues --- 0.14105 0.15974 0.16000 0.16002 0.16008 Eigenvalues --- 0.19323 0.20659 0.21999 0.22615 0.23593 Eigenvalues --- 0.24205 0.24687 0.31223 0.31813 0.32663 Eigenvalues --- 0.32888 0.32930 0.33612 0.34855 0.34883 Eigenvalues --- 0.34954 0.35058 0.36086 0.40577 0.40815 Eigenvalues --- 0.41324 0.44994 0.45725 0.46010 0.47472 Eigenvalues --- 0.89629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-8.65940715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09519 -0.03146 -0.06373 Iteration 1 RMS(Cart)= 0.00623798 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 0.00009 0.00016 0.00019 0.00035 2.63684 R2 2.64450 0.00007 -0.00018 0.00028 0.00011 2.64461 R3 2.05843 0.00000 0.00001 -0.00003 -0.00002 2.05842 R4 2.65731 -0.00001 -0.00018 -0.00007 -0.00025 2.65706 R5 2.05681 0.00002 0.00002 0.00006 0.00008 2.05689 R6 2.66194 -0.00033 0.00023 -0.00104 -0.00081 2.66112 R7 2.80366 0.00031 -0.00010 0.00071 0.00061 2.80427 R8 2.64764 0.00010 -0.00018 0.00021 0.00003 2.64767 R9 2.83956 -0.00031 -0.00012 -0.00105 -0.00116 2.83841 R10 2.63774 0.00001 0.00019 0.00003 0.00022 2.63796 R11 2.05894 0.00001 0.00002 0.00001 0.00003 2.05897 R12 2.05671 0.00002 -0.00001 0.00004 0.00003 2.05674 R13 2.08989 0.00010 -0.00015 0.00042 0.00027 2.09016 R14 3.48087 -0.00039 0.00067 -0.00126 -0.00059 3.48028 R15 2.10437 -0.00004 0.00008 -0.00023 -0.00016 2.10421 R16 2.08928 0.00076 0.00001 0.00257 0.00258 2.09186 R17 2.70794 -0.00002 0.00068 0.00037 0.00105 2.70899 R18 2.09762 -0.00055 0.00000 -0.00187 -0.00188 2.09574 R19 3.16820 0.00042 -0.00188 0.00020 -0.00168 3.16652 R20 2.77355 -0.00178 0.00055 -0.00225 -0.00170 2.77186 A1 2.09791 -0.00008 0.00003 -0.00015 -0.00012 2.09779 A2 2.09247 0.00003 -0.00018 -0.00007 -0.00025 2.09222 A3 2.09280 0.00005 0.00015 0.00022 0.00037 2.09317 A4 2.10129 0.00002 0.00003 -0.00022 -0.00020 2.10110 A5 2.08920 -0.00003 -0.00012 -0.00008 -0.00020 2.08900 A6 2.09266 0.00001 0.00009 0.00030 0.00039 2.09306 A7 2.08028 0.00008 -0.00010 0.00044 0.00035 2.08063 A8 2.08841 -0.00004 0.00042 0.00095 0.00139 2.08981 A9 2.11402 -0.00003 -0.00031 -0.00139 -0.00172 2.11229 A10 2.09533 -0.00002 0.00009 0.00001 0.00011 2.09544 A11 2.08486 0.00022 -0.00048 -0.00030 -0.00080 2.08406 A12 2.10233 -0.00020 0.00036 0.00034 0.00072 2.10305 A13 2.09948 0.00004 -0.00005 -0.00013 -0.00019 2.09929 A14 2.09270 -0.00002 0.00021 0.00018 0.00039 2.09310 A15 2.09100 -0.00003 -0.00016 -0.00004 -0.00020 2.09080 A16 2.09195 -0.00004 -0.00001 0.00002 0.00001 2.09196 A17 2.09556 0.00003 0.00018 0.00013 0.00031 2.09587 A18 2.09566 0.00001 -0.00017 -0.00015 -0.00032 2.09534 A19 1.95954 -0.00023 0.00024 -0.00218 -0.00193 1.95761 A20 1.99523 -0.00014 -0.00070 -0.00182 -0.00257 1.99266 A21 1.91457 0.00003 0.00048 0.00046 0.00095 1.91552 A22 1.86543 0.00023 0.00041 0.00241 0.00283 1.86826 A23 1.83151 -0.00005 0.00012 -0.00022 -0.00010 1.83141 A24 1.88905 0.00018 -0.00051 0.00162 0.00111 1.89016 A25 1.96530 -0.00004 0.00014 -0.00042 -0.00028 1.96501 A26 1.90186 -0.00012 -0.00051 -0.00125 -0.00176 1.90010 A27 1.97662 0.00004 0.00019 0.00080 0.00099 1.97761 A28 1.91517 0.00013 -0.00031 0.00015 -0.00015 1.91502 A29 1.90274 -0.00002 0.00044 0.00029 0.00073 1.90347 A30 1.79411 0.00002 0.00001 0.00049 0.00050 1.79461 A31 2.07774 -0.00012 0.00056 -0.00009 0.00045 2.07819 A32 1.77785 0.00008 -0.00020 -0.00019 -0.00043 1.77743 A33 1.80099 -0.00007 -0.00099 -0.00112 -0.00210 1.79889 A34 1.90802 0.00014 0.00087 0.00299 0.00387 1.91189 D1 0.00481 -0.00001 0.00013 -0.00017 -0.00004 0.00476 D2 3.13850 -0.00003 0.00015 -0.00099 -0.00084 3.13766 D3 -3.13506 0.00001 0.00007 0.00008 0.00015 -3.13491 D4 -0.00136 -0.00002 0.00010 -0.00074 -0.00065 -0.00201 D5 0.00868 0.00003 0.00000 0.00136 0.00136 0.01004 D6 -3.13945 0.00005 -0.00016 0.00198 0.00182 -3.13763 D7 -3.13464 0.00002 0.00005 0.00111 0.00116 -3.13347 D8 0.00042 0.00004 -0.00010 0.00173 0.00162 0.00205 D9 -0.01442 -0.00003 -0.00025 -0.00175 -0.00200 -0.01643 D10 3.09442 -0.00005 0.00019 -0.00165 -0.00145 3.09297 D11 3.13508 -0.00001 -0.00027 -0.00093 -0.00120 3.13388 D12 -0.03926 -0.00003 0.00017 -0.00083 -0.00065 -0.03991 D13 0.01069 0.00005 0.00026 0.00249 0.00275 0.01344 D14 -3.09204 -0.00001 0.00079 0.00096 0.00176 -3.09028 D15 -3.09766 0.00007 -0.00021 0.00235 0.00213 -3.09553 D16 0.08280 0.00001 0.00032 0.00081 0.00114 0.08394 D17 0.39823 -0.00012 -0.00323 -0.00790 -0.01113 0.38711 D18 2.52698 -0.00011 -0.00304 -0.00778 -0.01081 2.51617 D19 -1.63094 0.00006 -0.00383 -0.00661 -0.01044 -1.64139 D20 -2.77676 -0.00014 -0.00277 -0.00776 -0.01052 -2.78728 D21 -0.64801 -0.00012 -0.00257 -0.00764 -0.01021 -0.65822 D22 1.47726 0.00004 -0.00337 -0.00647 -0.00984 1.46741 D23 0.00265 -0.00003 -0.00014 -0.00133 -0.00146 0.00119 D24 -3.13499 -0.00009 0.00001 -0.00321 -0.00320 -3.13819 D25 3.10498 0.00004 -0.00069 0.00020 -0.00049 3.10449 D26 -0.03266 -0.00001 -0.00054 -0.00168 -0.00222 -0.03488 D27 -1.31123 0.00004 0.00154 0.00444 0.00598 -1.30525 D28 0.81792 0.00010 0.00089 0.00347 0.00436 0.82228 D29 2.80304 0.00007 0.00069 0.00375 0.00444 2.80747 D30 1.86939 -0.00003 0.00208 0.00291 0.00500 1.87438 D31 -2.28464 0.00003 0.00143 0.00195 0.00337 -2.28127 D32 -0.29953 0.00000 0.00123 0.00222 0.00345 -0.29608 D33 -0.01239 -0.00001 0.00001 -0.00061 -0.00060 -0.01299 D34 3.13574 -0.00003 0.00016 -0.00123 -0.00107 3.13467 D35 3.12525 0.00005 -0.00014 0.00127 0.00113 3.12638 D36 -0.00981 0.00002 0.00001 0.00065 0.00067 -0.00914 D37 0.32981 0.00009 0.00296 0.00891 0.01187 0.34168 D38 2.30829 0.00025 0.00350 0.01170 0.01520 2.32349 D39 2.50931 -0.00013 0.00310 0.00668 0.00978 2.51908 D40 -1.79541 0.00003 0.00364 0.00947 0.01311 -1.78230 D41 -1.80940 0.00001 0.00320 0.00835 0.01155 -1.79784 D42 0.16908 0.00017 0.00375 0.01114 0.01489 0.18396 D43 -1.12844 0.00006 -0.00031 -0.00002 -0.00033 -1.12877 D44 1.03077 0.00002 -0.00067 -0.00127 -0.00195 1.02883 D45 3.05326 0.00007 -0.00030 -0.00063 -0.00092 3.05233 D46 0.53732 -0.00009 -0.00166 -0.00561 -0.00728 0.53004 D47 -1.35996 -0.00009 -0.00077 -0.00530 -0.00607 -1.36602 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.031443 0.001800 NO RMS Displacement 0.006245 0.001200 NO Predicted change in Energy=-1.156716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007348 -1.112957 -0.154913 2 6 0 -1.694562 -1.584119 -0.114610 3 6 0 -0.620090 -0.685829 0.010218 4 6 0 -0.883463 0.696059 0.073947 5 6 0 -2.204198 1.161582 0.029293 6 6 0 -3.264961 0.260386 -0.076982 7 1 0 0.860612 -2.226812 -0.300849 8 1 0 -3.833837 -1.816669 -0.245506 9 1 0 -1.503798 -2.654183 -0.172148 10 6 0 0.765866 -1.205895 0.114034 11 6 0 0.263813 1.663228 0.140327 12 1 0 -2.405295 2.231425 0.075554 13 1 0 -4.289829 0.625675 -0.104868 14 1 0 0.745526 1.683713 1.136774 15 8 0 1.229789 1.305737 -0.856727 16 8 0 3.092644 -0.054828 0.275684 17 16 0 2.028109 -0.161865 -0.727721 18 1 0 -0.016369 2.696857 -0.147820 19 1 0 1.051661 -1.304052 1.185748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395358 0.000000 3 C 2.430782 1.406057 0.000000 4 C 2.799250 2.427478 1.408206 0.000000 5 C 2.419196 2.796304 2.433658 1.401088 0.000000 6 C 1.399467 2.422760 2.810385 2.425721 1.395947 7 H 4.027789 2.641336 2.159599 3.424244 4.580750 8 H 1.089267 2.155855 3.416484 3.888517 3.406057 9 H 2.153216 1.088457 2.165321 3.416066 3.884740 10 C 3.783928 2.499807 1.483954 2.517801 3.799132 11 C 4.300565 3.800722 2.513222 1.502020 2.520923 12 H 3.405946 3.885831 3.420760 2.161787 1.089561 13 H 2.161042 3.408620 3.898752 3.411782 2.157557 14 H 4.855294 4.265997 2.957832 2.181437 3.193745 15 O 4.929093 4.177779 2.853066 2.388241 3.549377 16 O 6.206041 5.040675 3.775318 4.051413 5.440302 17 S 5.156405 4.031996 2.798581 3.139419 4.498556 18 H 4.843624 4.598282 3.439771 2.191854 2.678625 19 H 4.278953 3.051412 2.135140 2.996873 4.244686 6 7 8 9 10 6 C 0.000000 7 H 4.822512 0.000000 8 H 2.160134 4.712656 0.000000 9 H 3.406679 2.406169 2.477073 0.000000 10 C 4.293487 1.106063 4.653985 2.707547 0.000000 11 C 3.803608 3.960204 5.389739 4.675696 2.912836 12 H 2.155757 5.539287 4.304751 4.974255 4.676848 13 H 1.088379 5.890851 2.488524 4.303947 5.381692 14 H 4.425277 4.167999 5.927390 5.058664 3.065330 15 O 4.680122 3.595024 5.980244 4.860259 2.732380 16 O 6.375176 3.167312 7.166021 5.299479 2.600958 17 S 5.349611 2.410244 6.110100 4.358289 1.841687 18 H 4.061374 5.003502 5.912236 5.553978 3.988977 19 H 4.761846 1.760102 5.116577 3.193292 1.113501 11 12 13 14 15 11 C 0.000000 12 H 2.729685 0.000000 13 H 4.676782 2.482428 0.000000 14 H 1.106967 3.369548 5.293007 0.000000 15 O 1.433536 3.865215 5.611948 2.086007 0.000000 16 O 3.312449 5.957712 7.423530 3.045154 2.569770 17 S 2.682762 5.101780 6.397226 2.920191 1.675653 18 H 1.109018 2.444073 4.749116 1.804751 1.997667 19 H 3.243202 5.067807 5.824178 3.003807 3.318800 16 17 18 19 16 O 0.000000 17 S 1.466803 0.000000 18 H 4.173378 3.562087 0.000000 19 H 2.560153 2.432983 4.350444 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 -3.006572 -0.920767 -0.144648 2 6 0 -1.734064 -1.484949 -0.047446 3 6 0 -0.606038 -0.667073 0.141326 4 6 0 -0.773582 0.729388 0.211084 5 6 0 -2.054196 1.288557 0.109076 6 6 0 -3.169681 0.466614 -0.060545 7 1 0 0.775168 -2.306719 -0.118866 8 1 0 -3.875425 -1.562647 -0.284608 9 1 0 -1.617053 -2.565272 -0.110278 10 6 0 0.732781 -1.285905 0.304828 11 6 0 0.434731 1.611351 0.345934 12 1 0 -2.180963 2.369512 0.160144 13 1 0 -4.163461 0.904492 -0.132890 14 1 0 0.867158 1.587238 1.364659 15 8 0 1.420734 1.195863 -0.608106 16 8 0 3.124559 -0.305802 0.594268 17 16 0 2.105688 -0.326283 -0.460717 18 1 0 0.243032 2.665235 0.058705 19 1 0 0.957911 -1.415109 1.387652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252182 0.6882990 0.5674978 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 341.1651939692 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000145 -0.000289 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789309090097E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032984 -0.000076563 0.000023566 2 6 -0.000028408 -0.000023206 -0.000037649 3 6 -0.000250946 -0.000108996 -0.000099031 4 6 0.000156744 -0.000047985 0.000030101 5 6 -0.000171020 -0.000017675 -0.000023302 6 6 0.000067681 0.000105213 -0.000005261 7 1 0.000016710 -0.000072544 0.000113371 8 1 -0.000003310 0.000027182 -0.000026526 9 1 0.000005247 0.000014583 0.000002855 10 6 0.000367683 0.000167024 0.000036972 11 6 -0.000016929 0.000123782 -0.000358442 12 1 0.000027495 -0.000012774 0.000015353 13 1 -0.000015671 -0.000023828 0.000019039 14 1 0.000014144 0.000087327 0.000111569 15 8 -0.000225920 0.000838532 0.000188781 16 8 -0.000589767 -0.000028411 -0.000807149 17 16 0.000690901 -0.000788862 0.000773197 18 1 0.000040756 -0.000130773 0.000098711 19 1 -0.000118376 -0.000032027 -0.000056154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838532 RMS 0.000266684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982248 RMS 0.000138140 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.60D-05 DEPred=-1.16D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 4.1617D+00 1.3421D-01 Trust test= 1.38D+00 RLast= 4.47D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00257 0.00627 0.01530 0.01591 0.01738 Eigenvalues --- 0.02021 0.02039 0.02107 0.02130 0.02134 Eigenvalues --- 0.02174 0.03961 0.04761 0.06029 0.06586 Eigenvalues --- 0.07278 0.09596 0.11103 0.11754 0.12182 Eigenvalues --- 0.15293 0.16000 0.16001 0.16008 0.16076 Eigenvalues --- 0.19331 0.20175 0.21999 0.22583 0.23375 Eigenvalues --- 0.24153 0.24668 0.28892 0.32379 0.32702 Eigenvalues --- 0.32784 0.33105 0.33742 0.34861 0.34891 Eigenvalues --- 0.34969 0.35059 0.36879 0.40783 0.41344 Eigenvalues --- 0.42770 0.44985 0.45959 0.47284 0.51059 Eigenvalues --- 0.83829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.79690101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74014 -0.67420 -0.20133 0.13539 Iteration 1 RMS(Cart)= 0.00771886 RMS(Int)= 0.00003996 Iteration 2 RMS(Cart)= 0.00004925 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63684 -0.00003 0.00014 0.00003 0.00017 2.63701 R2 2.64461 0.00004 0.00016 -0.00004 0.00013 2.64474 R3 2.05842 -0.00001 -0.00002 -0.00003 -0.00006 2.05836 R4 2.65706 0.00001 -0.00006 -0.00012 -0.00018 2.65688 R5 2.05689 -0.00001 0.00007 -0.00006 0.00001 2.05689 R6 2.66112 0.00012 -0.00075 0.00040 -0.00035 2.66078 R7 2.80427 0.00017 0.00047 0.00030 0.00077 2.80503 R8 2.64767 0.00009 0.00019 0.00016 0.00035 2.64803 R9 2.83841 0.00012 -0.00076 0.00052 -0.00023 2.83817 R10 2.63796 -0.00006 0.00004 0.00002 0.00005 2.63801 R11 2.05897 -0.00002 0.00002 -0.00001 0.00001 2.05898 R12 2.05674 0.00001 0.00003 0.00001 0.00004 2.05677 R13 2.09016 0.00003 0.00030 -0.00006 0.00023 2.09039 R14 3.48028 -0.00011 -0.00097 0.00035 -0.00062 3.47966 R15 2.10421 -0.00008 -0.00016 -0.00009 -0.00025 2.10397 R16 2.09186 0.00011 0.00216 -0.00021 0.00195 2.09382 R17 2.70899 -0.00014 0.00063 0.00023 0.00086 2.70985 R18 2.09574 -0.00016 -0.00145 -0.00006 -0.00151 2.09423 R19 3.16652 0.00074 -0.00078 0.00031 -0.00048 3.16604 R20 2.77186 -0.00098 -0.00158 -0.00038 -0.00195 2.76990 A1 2.09779 0.00001 -0.00016 0.00014 -0.00002 2.09777 A2 2.09222 0.00002 -0.00010 0.00001 -0.00009 2.09213 A3 2.09317 -0.00003 0.00025 -0.00014 0.00011 2.09329 A4 2.10110 -0.00001 -0.00009 -0.00019 -0.00029 2.10081 A5 2.08900 0.00001 -0.00013 0.00010 -0.00003 2.08897 A6 2.09306 0.00000 0.00022 0.00009 0.00031 2.09337 A7 2.08063 0.00003 0.00032 0.00017 0.00050 2.08112 A8 2.08981 -0.00001 0.00056 0.00104 0.00161 2.09141 A9 2.11229 -0.00002 -0.00087 -0.00121 -0.00209 2.11021 A10 2.09544 -0.00007 -0.00008 -0.00011 -0.00019 2.09525 A11 2.08406 0.00014 0.00029 -0.00061 -0.00033 2.08373 A12 2.10305 -0.00007 -0.00019 0.00070 0.00052 2.10358 A13 2.09929 0.00002 -0.00002 -0.00013 -0.00015 2.09914 A14 2.09310 -0.00004 0.00016 0.00004 0.00020 2.09330 A15 2.09080 0.00002 -0.00014 0.00009 -0.00005 2.09074 A16 2.09196 0.00002 0.00000 0.00012 0.00013 2.09208 A17 2.09587 -0.00004 0.00017 -0.00016 0.00001 2.09588 A18 2.09534 0.00002 -0.00017 0.00003 -0.00014 2.09521 A19 1.95761 -0.00001 -0.00187 0.00092 -0.00094 1.95667 A20 1.99266 -0.00004 -0.00141 -0.00151 -0.00295 1.98972 A21 1.91552 -0.00003 0.00047 0.00027 0.00075 1.91628 A22 1.86826 0.00003 0.00207 0.00040 0.00247 1.87074 A23 1.83141 -0.00006 -0.00013 -0.00068 -0.00082 1.83059 A24 1.89016 0.00012 0.00107 0.00068 0.00175 1.89192 A25 1.96501 0.00000 -0.00055 0.00023 -0.00032 1.96470 A26 1.90010 -0.00010 -0.00001 -0.00049 -0.00051 1.89959 A27 1.97761 0.00006 0.00037 0.00029 0.00066 1.97828 A28 1.91502 0.00008 -0.00051 0.00030 -0.00021 1.91481 A29 1.90347 -0.00006 0.00033 -0.00042 -0.00009 1.90338 A30 1.79461 0.00003 0.00041 0.00009 0.00050 1.79511 A31 2.07819 -0.00004 0.00141 0.00063 0.00201 2.08020 A32 1.77743 0.00002 0.00025 -0.00021 0.00000 1.77742 A33 1.79889 0.00021 -0.00125 0.00078 -0.00047 1.79842 A34 1.91189 -0.00008 0.00259 -0.00058 0.00203 1.91392 D1 0.00476 -0.00001 -0.00009 -0.00034 -0.00043 0.00434 D2 3.13766 -0.00001 -0.00076 0.00042 -0.00034 3.13732 D3 -3.13491 -0.00001 0.00012 -0.00103 -0.00091 -3.13582 D4 -0.00201 -0.00001 -0.00055 -0.00027 -0.00082 -0.00283 D5 0.01004 0.00001 0.00111 0.00005 0.00115 0.01119 D6 -3.13763 0.00002 0.00163 -0.00035 0.00128 -3.13635 D7 -3.13347 0.00001 0.00090 0.00074 0.00164 -3.13184 D8 0.00205 0.00002 0.00142 0.00034 0.00176 0.00381 D9 -0.01643 -0.00001 -0.00155 0.00019 -0.00136 -0.01778 D10 3.09297 -0.00002 -0.00121 0.00027 -0.00094 3.09203 D11 3.13388 0.00000 -0.00087 -0.00057 -0.00144 3.13244 D12 -0.03991 -0.00002 -0.00054 -0.00049 -0.00103 -0.04094 D13 0.01344 0.00002 0.00217 0.00024 0.00241 0.01586 D14 -3.09028 0.00001 0.00130 0.00083 0.00214 -3.08814 D15 -3.09553 0.00003 0.00181 0.00012 0.00193 -3.09360 D16 0.08394 0.00003 0.00094 0.00071 0.00165 0.08559 D17 0.38711 -0.00005 -0.00611 -0.00722 -0.01334 0.37377 D18 2.51617 -0.00006 -0.00589 -0.00712 -0.01301 2.50316 D19 -1.64139 0.00004 -0.00513 -0.00710 -0.01223 -1.65362 D20 -2.78728 -0.00006 -0.00575 -0.00712 -0.01287 -2.80015 D21 -0.65822 -0.00007 -0.00553 -0.00702 -0.01254 -0.67076 D22 1.46741 0.00003 -0.00477 -0.00699 -0.01176 1.45565 D23 0.00119 -0.00001 -0.00117 -0.00053 -0.00170 -0.00052 D24 -3.13819 -0.00002 -0.00269 0.00072 -0.00197 -3.14015 D25 3.10449 0.00000 -0.00029 -0.00116 -0.00145 3.10305 D26 -0.03488 -0.00001 -0.00181 0.00010 -0.00171 -0.03659 D27 -1.30525 0.00000 0.00117 0.00236 0.00353 -1.30172 D28 0.82228 0.00003 0.00015 0.00254 0.00270 0.82498 D29 2.80747 0.00003 0.00086 0.00252 0.00337 2.81085 D30 1.87438 -0.00001 0.00030 0.00297 0.00327 1.87765 D31 -2.28127 0.00003 -0.00072 0.00315 0.00244 -2.27884 D32 -0.29608 0.00003 -0.00001 0.00312 0.00311 -0.29297 D33 -0.01299 0.00000 -0.00047 0.00039 -0.00009 -0.01308 D34 3.13467 0.00000 -0.00100 0.00078 -0.00022 3.13445 D35 3.12638 0.00000 0.00104 -0.00087 0.00018 3.12656 D36 -0.00914 0.00000 0.00052 -0.00047 0.00005 -0.00909 D37 0.34168 0.00008 0.00773 0.00915 0.01688 0.35856 D38 2.32349 0.00007 0.01021 0.00871 0.01891 2.34240 D39 2.51908 0.00006 0.00593 0.00960 0.01552 2.53460 D40 -1.78230 0.00005 0.00840 0.00916 0.01755 -1.76475 D41 -1.79784 0.00006 0.00727 0.00932 0.01661 -1.78123 D42 0.18396 0.00005 0.00975 0.00888 0.01864 0.20260 D43 -1.12877 0.00008 0.00384 0.00150 0.00535 -1.12342 D44 1.02883 0.00008 0.00283 0.00165 0.00449 1.03332 D45 3.05233 0.00005 0.00320 0.00134 0.00455 3.05689 D46 0.53004 -0.00002 -0.00714 -0.00668 -0.01383 0.51622 D47 -1.36602 -0.00024 -0.00673 -0.00726 -0.01400 -1.38002 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.043874 0.001800 NO RMS Displacement 0.007727 0.001200 NO Predicted change in Energy=-7.987754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007179 -1.113209 -0.159317 2 6 0 -1.694291 -1.584116 -0.116363 3 6 0 -0.620714 -0.685481 0.012520 4 6 0 -0.884178 0.696216 0.075971 5 6 0 -2.205151 1.161493 0.029927 6 6 0 -3.265366 0.259986 -0.079502 7 1 0 0.860645 -2.228668 -0.282628 8 1 0 -3.833111 -1.817003 -0.253903 9 1 0 -1.503119 -2.654047 -0.175072 10 6 0 0.766350 -1.202890 0.120530 11 6 0 0.263202 1.662964 0.143882 12 1 0 -2.406866 2.231152 0.077810 13 1 0 -4.290325 0.625007 -0.108254 14 1 0 0.746118 1.680413 1.140954 15 8 0 1.228555 1.306755 -0.854885 16 8 0 3.099621 -0.064629 0.252467 17 16 0 2.022168 -0.163986 -0.736322 18 1 0 -0.016190 2.696862 -0.140967 19 1 0 1.054101 -1.289366 1.192591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395447 0.000000 3 C 2.430575 1.405960 0.000000 4 C 2.799377 2.427589 1.408022 0.000000 5 C 2.419366 2.796560 2.433528 1.401275 0.000000 6 C 1.399534 2.422880 2.810082 2.425804 1.395975 7 H 4.027346 2.640225 2.159389 3.424609 4.581483 8 H 1.089237 2.155854 3.416258 3.888611 3.406208 9 H 2.153282 1.088461 2.165429 3.416193 3.885000 10 C 3.784954 2.501241 1.484360 2.516512 3.798465 11 C 4.300518 3.800399 2.512719 1.501897 2.521353 12 H 3.406077 3.886095 3.420724 2.162085 1.089565 13 H 2.161127 3.408766 3.898463 3.411868 2.157513 14 H 4.856158 4.265395 2.956188 2.181903 3.195879 15 O 4.927624 4.176790 2.853277 2.388072 3.548848 16 O 6.209838 5.042466 3.779407 4.059641 5.449174 17 S 5.150562 4.026559 2.795987 3.137932 4.496027 18 H 4.843862 4.598196 3.439369 2.191587 2.679200 19 H 4.284003 3.058414 2.135942 2.991037 4.240427 6 7 8 9 10 6 C 0.000000 7 H 4.822719 0.000000 8 H 2.160239 4.711862 0.000000 9 H 3.406792 2.404142 2.477039 0.000000 10 C 4.293571 1.106187 4.655361 2.709932 0.000000 11 C 3.803819 3.960259 5.389637 4.675277 2.909780 12 H 2.155752 5.540446 4.304854 4.974523 4.675871 13 H 1.088397 5.891210 2.488709 4.304089 5.381776 14 H 4.427090 4.161805 5.928481 5.057523 3.058613 15 O 4.678917 3.600284 5.978252 4.859232 2.731919 16 O 6.381899 3.159494 7.168682 5.298405 2.599460 17 S 5.345014 2.412029 6.103236 4.352362 1.841356 18 H 4.061932 5.004973 5.912413 5.553770 3.986078 19 H 4.761985 1.759541 5.124021 3.205033 1.113370 11 12 13 14 15 11 C 0.000000 12 H 2.730653 0.000000 13 H 4.677128 2.482285 0.000000 14 H 1.108001 3.372669 5.295296 0.000000 15 O 1.433990 3.865322 5.610728 2.087041 0.000000 16 O 3.322897 5.968460 7.430815 3.061627 2.570566 17 S 2.684487 5.100572 6.392538 2.924770 1.675398 18 H 1.108216 2.445420 4.749935 1.804883 1.997865 19 H 3.231341 5.061134 5.824080 2.986153 3.310957 16 17 18 19 16 O 0.000000 17 S 1.465770 0.000000 18 H 4.181973 3.562837 0.000000 19 H 2.562804 2.433996 4.337501 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 -3.004350 -0.923654 -0.149525 2 6 0 -1.731382 -1.486080 -0.047043 3 6 0 -0.605615 -0.666350 0.146388 4 6 0 -0.774895 0.729831 0.213835 5 6 0 -2.056154 1.287238 0.107794 6 6 0 -3.169793 0.463529 -0.065578 7 1 0 0.777481 -2.307185 -0.093747 8 1 0 -3.871533 -1.566754 -0.293930 9 1 0 -1.612611 -2.566239 -0.109474 10 6 0 0.734715 -1.280958 0.316958 11 6 0 0.432238 1.612859 0.350901 12 1 0 -2.184900 2.367963 0.158884 13 1 0 -4.164010 0.899963 -0.140842 14 1 0 0.864119 1.587398 1.370949 15 8 0 1.419683 1.198586 -0.602858 16 8 0 3.132053 -0.310812 0.579224 17 16 0 2.101714 -0.325321 -0.463212 18 1 0 0.240447 2.666347 0.065382 19 1 0 0.961110 -1.397029 1.400870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257566 0.6883565 0.5674766 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 341.1557828070 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000155 -0.000321 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789429462763E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124609 -0.000049765 -0.000011753 2 6 -0.000092062 -0.000013522 -0.000020579 3 6 0.000106927 -0.000274811 -0.000050896 4 6 -0.000178653 0.000179445 0.000115666 5 6 -0.000070061 -0.000082678 -0.000029425 6 6 0.000104189 0.000097818 0.000011326 7 1 0.000186116 0.000038693 0.000093410 8 1 -0.000020073 0.000027723 0.000007839 9 1 0.000021824 0.000028759 0.000018539 10 6 -0.000324308 0.000015699 -0.000038108 11 6 0.000502307 -0.000290211 0.000029249 12 1 0.000054017 -0.000023258 -0.000014870 13 1 -0.000011163 -0.000035662 0.000001753 14 1 -0.000169361 0.000067396 -0.000365373 15 8 -0.000471702 0.001040847 0.000413420 16 8 -0.000000253 0.000127434 -0.000253908 17 16 0.000349778 -0.001020246 0.000195563 18 1 -0.000024905 0.000156237 -0.000013404 19 1 -0.000087228 0.000010104 -0.000088450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040847 RMS 0.000254468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852135 RMS 0.000126011 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.20D-05 DEPred=-7.99D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 4.1617D+00 1.7444D-01 Trust test= 1.51D+00 RLast= 5.81D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00155 0.00599 0.01519 0.01602 0.01751 Eigenvalues --- 0.02021 0.02047 0.02114 0.02128 0.02134 Eigenvalues --- 0.02176 0.03842 0.04885 0.06050 0.06464 Eigenvalues --- 0.07181 0.09610 0.11179 0.11772 0.12184 Eigenvalues --- 0.15295 0.15968 0.16000 0.16008 0.16029 Eigenvalues --- 0.18972 0.20589 0.22001 0.22614 0.23054 Eigenvalues --- 0.23822 0.24666 0.28924 0.32477 0.32681 Eigenvalues --- 0.32874 0.33319 0.33944 0.34864 0.34893 Eigenvalues --- 0.34971 0.35059 0.37424 0.40789 0.41755 Eigenvalues --- 0.43775 0.45048 0.45932 0.47321 0.54524 Eigenvalues --- 0.90713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.95037304D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.49231 -2.10105 0.51629 0.16400 -0.07156 Iteration 1 RMS(Cart)= 0.01190768 RMS(Int)= 0.00009625 Iteration 2 RMS(Cart)= 0.00011598 RMS(Int)= 0.00002469 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 -0.00010 0.00005 -0.00001 0.00005 2.63706 R2 2.64474 0.00002 0.00014 -0.00001 0.00014 2.64488 R3 2.05836 0.00000 -0.00007 0.00005 -0.00003 2.05833 R4 2.65688 -0.00004 -0.00013 -0.00044 -0.00057 2.65630 R5 2.05689 -0.00003 -0.00005 -0.00003 -0.00008 2.05681 R6 2.66078 0.00025 -0.00002 -0.00011 -0.00014 2.66064 R7 2.80503 -0.00013 0.00081 -0.00113 -0.00034 2.80469 R8 2.64803 -0.00009 0.00046 -0.00073 -0.00027 2.64776 R9 2.83817 0.00016 0.00034 -0.00063 -0.00027 2.83790 R10 2.63801 -0.00010 -0.00005 -0.00001 -0.00006 2.63795 R11 2.05898 -0.00003 -0.00001 -0.00007 -0.00009 2.05889 R12 2.05677 0.00000 0.00003 0.00001 0.00005 2.05682 R13 2.09039 -0.00005 0.00018 -0.00031 -0.00013 2.09026 R14 3.47966 0.00001 -0.00049 -0.00005 -0.00055 3.47911 R15 2.10397 -0.00011 -0.00028 -0.00025 -0.00052 2.10344 R16 2.09382 -0.00040 0.00115 -0.00078 0.00037 2.09419 R17 2.70985 -0.00041 0.00044 -0.00059 -0.00014 2.70971 R18 2.09423 0.00016 -0.00107 0.00033 -0.00073 2.09349 R19 3.16604 0.00085 0.00082 0.00032 0.00115 3.16719 R20 2.76990 -0.00016 -0.00190 0.00009 -0.00181 2.76810 A1 2.09777 0.00003 0.00008 -0.00001 0.00007 2.09784 A2 2.09213 0.00002 0.00003 0.00001 0.00005 2.09218 A3 2.09329 -0.00005 -0.00011 -0.00001 -0.00012 2.09317 A4 2.10081 -0.00003 -0.00036 -0.00026 -0.00063 2.10018 A5 2.08897 0.00004 0.00012 0.00023 0.00036 2.08934 A6 2.09337 -0.00001 0.00024 0.00001 0.00026 2.09363 A7 2.08112 0.00001 0.00052 0.00022 0.00076 2.08188 A8 2.09141 -0.00001 0.00171 0.00071 0.00248 2.09389 A9 2.11021 0.00001 -0.00223 -0.00093 -0.00323 2.10697 A10 2.09525 -0.00005 -0.00027 0.00013 -0.00014 2.09511 A11 2.08373 0.00006 -0.00044 -0.00061 -0.00109 2.08264 A12 2.10358 -0.00001 0.00071 0.00045 0.00121 2.10478 A13 2.09914 0.00000 -0.00018 -0.00016 -0.00034 2.09880 A14 2.09330 -0.00005 0.00006 -0.00008 -0.00001 2.09329 A15 2.09074 0.00005 0.00011 0.00024 0.00035 2.09109 A16 2.09208 0.00004 0.00019 0.00007 0.00026 2.09234 A17 2.09588 -0.00006 -0.00021 -0.00004 -0.00024 2.09564 A18 2.09521 0.00002 0.00002 -0.00003 -0.00001 2.09519 A19 1.95667 0.00013 -0.00001 0.00107 0.00110 1.95777 A20 1.98972 0.00003 -0.00288 -0.00143 -0.00442 1.98529 A21 1.91628 -0.00006 0.00050 0.00029 0.00082 1.91709 A22 1.87074 -0.00012 0.00180 0.00008 0.00193 1.87266 A23 1.83059 -0.00004 -0.00118 -0.00015 -0.00134 1.82925 A24 1.89192 0.00004 0.00199 0.00022 0.00223 1.89415 A25 1.96470 0.00003 -0.00012 0.00015 0.00003 1.96472 A26 1.89959 -0.00003 -0.00042 0.00003 -0.00041 1.89918 A27 1.97828 0.00004 0.00057 -0.00008 0.00050 1.97878 A28 1.91481 0.00004 0.00022 -0.00027 -0.00005 1.91476 A29 1.90338 -0.00005 -0.00062 0.00023 -0.00040 1.90298 A30 1.79511 -0.00003 0.00041 -0.00009 0.00034 1.79545 A31 2.08020 -0.00002 0.00167 0.00069 0.00229 2.08249 A32 1.77742 -0.00007 -0.00008 -0.00028 -0.00050 1.77692 A33 1.79842 0.00033 0.00081 0.00021 0.00104 1.79946 A34 1.91392 -0.00016 0.00047 -0.00023 0.00027 1.91419 D1 0.00434 0.00000 -0.00063 0.00053 -0.00010 0.00424 D2 3.13732 -0.00001 0.00004 -0.00087 -0.00083 3.13649 D3 -3.13582 0.00001 -0.00149 0.00149 0.00000 -3.13582 D4 -0.00283 -0.00001 -0.00082 0.00009 -0.00073 -0.00356 D5 0.01119 0.00000 0.00082 0.00011 0.00093 0.01212 D6 -3.13635 0.00000 0.00067 0.00066 0.00132 -3.13502 D7 -3.13184 -0.00001 0.00168 -0.00085 0.00083 -3.13101 D8 0.00381 -0.00001 0.00153 -0.00031 0.00122 0.00503 D9 -0.01778 0.00000 -0.00064 -0.00037 -0.00101 -0.01879 D10 3.09203 -0.00002 -0.00051 -0.00044 -0.00095 3.09108 D11 3.13244 0.00001 -0.00131 0.00104 -0.00027 3.13217 D12 -0.04094 -0.00001 -0.00118 0.00096 -0.00021 -0.04115 D13 0.01586 0.00000 0.00171 -0.00042 0.00129 0.01714 D14 -3.08814 0.00002 0.00176 0.00019 0.00195 -3.08619 D15 -3.09360 0.00002 0.00151 -0.00038 0.00112 -3.09248 D16 0.08559 0.00004 0.00155 0.00023 0.00178 0.08737 D17 0.37377 0.00002 -0.01323 -0.00629 -0.01951 0.35426 D18 2.50316 -0.00001 -0.01302 -0.00644 -0.01944 2.48372 D19 -1.65362 0.00002 -0.01208 -0.00694 -0.01903 -1.67264 D20 -2.80015 0.00000 -0.01305 -0.00635 -0.01937 -2.81952 D21 -0.67076 -0.00003 -0.01283 -0.00649 -0.01930 -0.69006 D22 1.45565 0.00000 -0.01189 -0.00699 -0.01889 1.43676 D23 -0.00052 0.00000 -0.00153 0.00107 -0.00046 -0.00098 D24 -3.14015 0.00001 -0.00076 -0.00058 -0.00133 -3.14149 D25 3.10305 -0.00002 -0.00160 0.00042 -0.00118 3.10187 D26 -0.03659 -0.00001 -0.00083 -0.00122 -0.00205 -0.03864 D27 -1.30172 0.00000 0.00334 0.00273 0.00607 -1.29565 D28 0.82498 0.00004 0.00325 0.00250 0.00573 0.83071 D29 2.81085 0.00001 0.00382 0.00236 0.00618 2.81703 D30 1.87765 0.00002 0.00341 0.00335 0.00676 1.88441 D31 -2.27884 0.00006 0.00332 0.00312 0.00643 -2.27241 D32 -0.29297 0.00003 0.00389 0.00299 0.00688 -0.28609 D33 -0.01308 0.00000 0.00026 -0.00090 -0.00065 -0.01373 D34 3.13445 0.00000 0.00041 -0.00145 -0.00104 3.13341 D35 3.12656 -0.00001 -0.00051 0.00074 0.00022 3.12678 D36 -0.00909 -0.00001 -0.00036 0.00019 -0.00017 -0.00926 D37 0.35856 0.00006 0.01739 0.00928 0.02667 0.38523 D38 2.34240 -0.00003 0.01814 0.00900 0.02713 2.36953 D39 2.53460 0.00016 0.01677 0.00974 0.02651 2.56111 D40 -1.76475 0.00008 0.01751 0.00947 0.02697 -1.73778 D41 -1.78123 0.00008 0.01724 0.00972 0.02697 -1.75426 D42 0.20260 -0.00001 0.01798 0.00944 0.02743 0.23004 D43 -1.12342 0.00005 0.00529 0.00256 0.00787 -1.11555 D44 1.03332 0.00009 0.00501 0.00259 0.00761 1.04092 D45 3.05689 0.00003 0.00461 0.00269 0.00730 3.06419 D46 0.51622 0.00002 -0.01414 -0.00770 -0.02186 0.49435 D47 -1.38002 -0.00026 -0.01518 -0.00773 -0.02289 -1.40291 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.069703 0.001800 NO RMS Displacement 0.011927 0.001200 NO Predicted change in Energy=-5.797090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006874 -1.113524 -0.165693 2 6 0 -1.694086 -1.584388 -0.118606 3 6 0 -0.621898 -0.685392 0.015884 4 6 0 -0.885463 0.696203 0.079538 5 6 0 -2.206184 1.161368 0.029664 6 6 0 -3.265617 0.259554 -0.084342 7 1 0 0.862370 -2.230956 -0.255327 8 1 0 -3.832396 -1.817182 -0.264618 9 1 0 -1.502246 -2.654134 -0.177737 10 6 0 0.766097 -1.198514 0.129756 11 6 0 0.262719 1.661527 0.150884 12 1 0 -2.408187 2.230863 0.078956 13 1 0 -4.290703 0.624129 -0.115112 14 1 0 0.747198 1.673324 1.147501 15 8 0 1.226149 1.309095 -0.850973 16 8 0 3.109853 -0.077240 0.215582 17 16 0 2.012190 -0.167717 -0.750145 18 1 0 -0.015613 2.696975 -0.127794 19 1 0 1.056964 -1.266534 1.202018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395472 0.000000 3 C 2.429893 1.405656 0.000000 4 C 2.799221 2.427803 1.407950 0.000000 5 C 2.419588 2.797035 2.433244 1.401132 0.000000 6 C 1.399610 2.423015 2.809309 2.425417 1.395945 7 H 4.028367 2.640495 2.159948 3.425685 4.583133 8 H 1.089223 2.155895 3.415688 3.888439 3.406307 9 H 2.153493 1.088419 2.165282 3.416339 3.885435 10 C 3.785476 2.502615 1.484180 2.513986 3.796514 11 C 4.300160 3.799694 2.511733 1.501753 2.521971 12 H 3.406348 3.886529 3.420431 2.161913 1.089520 13 H 2.161068 3.408809 3.897709 3.411560 2.157500 14 H 4.856342 4.263283 2.952714 2.181947 3.199082 15 O 4.925158 4.175689 2.853892 2.387549 3.546583 16 O 6.215594 5.045890 3.786250 4.071765 5.461590 17 S 5.140734 4.017747 2.791633 3.135463 4.491019 18 H 4.844480 4.598634 3.439278 2.191510 2.679829 19 H 4.290551 3.068119 2.136169 2.980825 4.232878 6 7 8 9 10 6 C 0.000000 7 H 4.824122 0.000000 8 H 2.160224 4.712974 0.000000 9 H 3.407019 2.403437 2.477426 0.000000 10 C 4.292611 1.106117 4.656653 2.712703 0.000000 11 C 3.803947 3.959294 5.389251 4.674187 2.904078 12 H 2.155901 5.542213 4.305006 4.974919 4.673252 13 H 1.088423 5.892821 2.488452 4.304233 5.380819 14 H 4.429318 4.150252 5.928776 5.054022 3.046902 15 O 4.676026 3.608198 5.975474 4.858453 2.731589 16 O 6.391400 3.148241 7.173061 5.297786 2.599579 17 S 5.336769 2.413274 6.092263 4.342947 1.841065 18 H 4.062688 5.007158 5.913051 5.554002 3.981487 19 H 4.761131 1.758360 5.134206 3.221601 1.113093 11 12 13 14 15 11 C 0.000000 12 H 2.731860 0.000000 13 H 4.677671 2.482563 0.000000 14 H 1.108199 3.377735 5.298627 0.000000 15 O 1.433918 3.863007 5.607702 2.087093 0.000000 16 O 3.336714 5.982873 7.441069 3.084653 2.570565 17 S 2.686751 5.097090 6.384102 2.930989 1.676007 18 H 1.107828 2.446307 4.751131 1.804472 1.997792 19 H 3.210801 5.049784 5.822970 2.956635 3.298069 16 17 18 19 16 O 0.000000 17 S 1.464813 0.000000 18 H 4.193174 3.564515 0.000000 19 H 2.569402 2.435323 4.316042 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 -3.000886 -0.927381 -0.156330 2 6 0 -1.727674 -1.487720 -0.045462 3 6 0 -0.605198 -0.665518 0.154287 4 6 0 -0.776755 0.730471 0.218375 5 6 0 -2.058113 1.285690 0.104250 6 6 0 -3.169158 0.459660 -0.074406 7 1 0 0.782281 -2.307632 -0.054853 8 1 0 -3.866156 -1.571916 -0.305628 9 1 0 -1.606506 -2.567703 -0.105556 10 6 0 0.736518 -1.273637 0.335344 11 6 0 0.429305 1.614043 0.359738 12 1 0 -2.188902 2.366187 0.153984 13 1 0 -4.163871 0.894068 -0.155020 14 1 0 0.860014 1.585765 1.380421 15 8 0 1.418090 1.202960 -0.593906 16 8 0 3.143565 -0.316807 0.555375 17 16 0 2.094956 -0.325059 -0.467380 18 1 0 0.237510 2.668039 0.077620 19 1 0 0.964882 -1.368736 1.420600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4265867 0.6886188 0.5675791 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 341.1595589636 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000246 -0.000396 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) = -0.789560852535E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075552 0.000009983 -0.000021691 2 6 -0.000153039 -0.000073763 0.000035204 3 6 0.000284101 -0.000318922 -0.000002737 4 6 -0.000348307 0.000293796 0.000108769 5 6 -0.000074630 -0.000026732 0.000037038 6 6 0.000018042 0.000005159 0.000008678 7 1 0.000238862 0.000062110 0.000029184 8 1 -0.000024725 0.000018920 0.000014593 9 1 0.000019678 0.000015947 -0.000001915 10 6 -0.000537168 -0.000153777 -0.000051343 11 6 0.000731497 -0.000423205 0.000229648 12 1 0.000029294 -0.000001439 -0.000051613 13 1 -0.000004827 -0.000028856 -0.000028296 14 1 -0.000205403 0.000050199 -0.000468673 15 8 -0.000482537 0.001000219 0.000364007 16 8 0.000448398 0.000148441 0.000216411 17 16 0.000059495 -0.000919886 -0.000287659 18 1 -0.000065533 0.000309211 -0.000089549 19 1 -0.000008750 0.000032594 -0.000040056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000219 RMS 0.000282225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831922 RMS 0.000142197 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.31D-05 DEPred=-5.80D-06 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 4.1617D+00 2.6989D-01 Trust test= 2.27D+00 RLast= 9.00D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00104 0.00589 0.01512 0.01606 0.01746 Eigenvalues --- 0.02021 0.02048 0.02128 0.02131 0.02139 Eigenvalues --- 0.02181 0.03798 0.04742 0.06084 0.06414 Eigenvalues --- 0.07153 0.09742 0.11178 0.11759 0.12171 Eigenvalues --- 0.13735 0.15922 0.16000 0.16005 0.16010 Eigenvalues --- 0.19008 0.20390 0.22001 0.22643 0.23029 Eigenvalues --- 0.23746 0.24666 0.28925 0.32532 0.32629 Eigenvalues --- 0.32873 0.33247 0.33961 0.34863 0.34892 Eigenvalues --- 0.34966 0.35058 0.36970 0.40773 0.41933 Eigenvalues --- 0.42941 0.44952 0.45833 0.46767 0.47993 Eigenvalues --- 0.97452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.21118506D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14534 -1.11235 -0.85002 0.78873 0.02830 Iteration 1 RMS(Cart)= 0.01100666 RMS(Int)= 0.00008332 Iteration 2 RMS(Cart)= 0.00009990 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63706 -0.00003 -0.00025 0.00036 0.00011 2.63717 R2 2.64488 0.00000 0.00011 -0.00002 0.00009 2.64497 R3 2.05833 0.00001 -0.00002 0.00006 0.00004 2.05837 R4 2.65630 0.00009 -0.00043 0.00035 -0.00008 2.65622 R5 2.05681 -0.00001 -0.00016 0.00007 -0.00009 2.05673 R6 2.66064 0.00040 0.00046 0.00044 0.00090 2.66154 R7 2.80469 -0.00007 -0.00084 0.00025 -0.00059 2.80411 R8 2.64776 0.00001 -0.00030 0.00022 -0.00008 2.64767 R9 2.83790 0.00029 0.00064 0.00021 0.00086 2.83876 R10 2.63795 0.00000 -0.00027 0.00039 0.00012 2.63807 R11 2.05889 -0.00001 -0.00013 0.00009 -0.00004 2.05885 R12 2.05682 0.00000 0.00003 0.00002 0.00005 2.05687 R13 2.09026 -0.00005 -0.00034 0.00002 -0.00032 2.08993 R14 3.47911 0.00016 -0.00026 0.00068 0.00041 3.47952 R15 2.10344 -0.00004 -0.00049 0.00015 -0.00035 2.10309 R16 2.09419 -0.00051 -0.00164 -0.00001 -0.00166 2.09253 R17 2.70971 -0.00038 -0.00112 -0.00024 -0.00136 2.70835 R18 2.09349 0.00033 0.00065 0.00038 0.00103 2.09452 R19 3.16719 0.00083 0.00305 0.00063 0.00367 3.17086 R20 2.76810 0.00049 -0.00084 0.00032 -0.00051 2.76758 A1 2.09784 0.00006 0.00018 0.00008 0.00026 2.09810 A2 2.09218 0.00000 0.00029 -0.00007 0.00022 2.09239 A3 2.09317 -0.00006 -0.00047 -0.00001 -0.00048 2.09269 A4 2.10018 -0.00001 -0.00059 0.00004 -0.00055 2.09963 A5 2.08934 0.00003 0.00061 -0.00007 0.00053 2.08987 A6 2.09363 -0.00002 -0.00002 0.00004 0.00002 2.09365 A7 2.08188 -0.00005 0.00062 -0.00019 0.00043 2.08231 A8 2.09389 0.00002 0.00171 0.00062 0.00234 2.09623 A9 2.10697 0.00003 -0.00234 -0.00041 -0.00276 2.10421 A10 2.09511 -0.00004 -0.00026 0.00013 -0.00013 2.09498 A11 2.08264 -0.00005 -0.00059 -0.00085 -0.00146 2.08119 A12 2.10478 0.00009 0.00080 0.00074 0.00155 2.10634 A13 2.09880 0.00000 -0.00024 -0.00006 -0.00030 2.09850 A14 2.09329 -0.00002 -0.00036 0.00021 -0.00015 2.09315 A15 2.09109 0.00003 0.00060 -0.00015 0.00044 2.09153 A16 2.09234 0.00005 0.00029 0.00001 0.00031 2.09265 A17 2.09564 -0.00006 -0.00057 0.00005 -0.00052 2.09512 A18 2.09519 0.00001 0.00027 -0.00006 0.00021 2.09540 A19 1.95777 0.00018 0.00279 0.00059 0.00338 1.96115 A20 1.98529 0.00007 -0.00296 -0.00066 -0.00367 1.98162 A21 1.91709 -0.00003 0.00010 0.00051 0.00062 1.91772 A22 1.87266 -0.00017 -0.00011 -0.00014 -0.00022 1.87244 A23 1.82925 -0.00001 -0.00150 0.00015 -0.00135 1.82790 A24 1.89415 -0.00005 0.00179 -0.00042 0.00139 1.89554 A25 1.96472 0.00002 0.00026 0.00018 0.00043 1.96515 A26 1.89918 0.00005 0.00093 -0.00012 0.00081 1.89999 A27 1.97878 0.00001 -0.00022 -0.00016 -0.00036 1.97842 A28 1.91476 0.00000 0.00017 0.00035 0.00052 1.91528 A29 1.90298 -0.00002 -0.00113 0.00029 -0.00084 1.90215 A30 1.79545 -0.00006 -0.00001 -0.00060 -0.00060 1.79486 A31 2.08249 -0.00001 0.00208 -0.00019 0.00182 2.08430 A32 1.77692 -0.00008 -0.00024 -0.00022 -0.00055 1.77637 A33 1.79946 0.00026 0.00309 -0.00053 0.00258 1.80204 A34 1.91419 -0.00013 -0.00296 0.00115 -0.00180 1.91239 D1 0.00424 0.00000 -0.00011 -0.00012 -0.00023 0.00401 D2 3.13649 0.00001 -0.00030 0.00075 0.00045 3.13694 D3 -3.13582 0.00000 -0.00016 -0.00029 -0.00046 -3.13627 D4 -0.00356 0.00000 -0.00035 0.00057 0.00022 -0.00334 D5 0.01212 -0.00001 -0.00002 -0.00027 -0.00029 0.01184 D6 -3.13502 -0.00002 0.00008 -0.00061 -0.00053 -3.13555 D7 -3.13101 -0.00001 0.00004 -0.00010 -0.00006 -3.13107 D8 0.00503 -0.00002 0.00013 -0.00044 -0.00031 0.00473 D9 -0.01879 0.00001 0.00050 0.00043 0.00092 -0.01787 D10 3.09108 0.00001 0.00004 0.00111 0.00115 3.09223 D11 3.13217 0.00000 0.00068 -0.00044 0.00024 3.13241 D12 -0.04115 0.00000 0.00022 0.00024 0.00046 -0.04069 D13 0.01714 -0.00001 -0.00077 -0.00034 -0.00110 0.01604 D14 -3.08619 0.00002 0.00069 -0.00074 -0.00005 -3.08624 D15 -3.09248 -0.00001 -0.00037 -0.00104 -0.00142 -3.09390 D16 0.08737 0.00002 0.00108 -0.00145 -0.00037 0.08700 D17 0.35426 0.00006 -0.01319 -0.00268 -0.01585 0.33841 D18 2.48372 0.00004 -0.01340 -0.00291 -0.01631 2.46740 D19 -1.67264 0.00000 -0.01308 -0.00354 -0.01662 -1.68926 D20 -2.81952 0.00006 -0.01361 -0.00198 -0.01556 -2.83508 D21 -0.69006 0.00003 -0.01382 -0.00222 -0.01602 -0.70609 D22 1.43676 -0.00001 -0.01349 -0.00284 -0.01633 1.42043 D23 -0.00098 0.00000 0.00066 -0.00006 0.00060 -0.00038 D24 -3.14149 0.00004 0.00105 0.00046 0.00151 -3.13997 D25 3.10187 -0.00003 -0.00085 0.00032 -0.00054 3.10133 D26 -0.03864 0.00001 -0.00045 0.00084 0.00038 -0.03826 D27 -1.29565 -0.00001 0.00218 0.00264 0.00482 -1.29084 D28 0.83071 0.00003 0.00322 0.00312 0.00633 0.83704 D29 2.81703 -0.00001 0.00367 0.00222 0.00589 2.82292 D30 1.88441 0.00002 0.00367 0.00224 0.00591 1.89032 D31 -2.27241 0.00007 0.00471 0.00272 0.00742 -2.26498 D32 -0.28609 0.00003 0.00516 0.00183 0.00698 -0.27910 D33 -0.01373 0.00001 -0.00025 0.00036 0.00010 -0.01363 D34 3.13341 0.00002 -0.00035 0.00070 0.00035 3.13376 D35 3.12678 -0.00003 -0.00065 -0.00016 -0.00081 3.12597 D36 -0.00926 -0.00002 -0.00074 0.00018 -0.00056 -0.00982 D37 0.38523 0.00002 0.02085 0.00411 0.02497 0.41019 D38 2.36953 -0.00006 0.01860 0.00510 0.02369 2.39321 D39 2.56111 0.00017 0.02233 0.00431 0.02665 2.58776 D40 -1.73778 0.00009 0.02007 0.00529 0.02537 -1.71241 D41 -1.75426 0.00005 0.02142 0.00421 0.02564 -1.72862 D42 0.23004 -0.00003 0.01916 0.00519 0.02436 0.25439 D43 -1.11555 0.00002 0.00910 -0.00022 0.00890 -1.10664 D44 1.04092 0.00008 0.01015 0.00015 0.01031 1.05123 D45 3.06419 0.00002 0.00892 0.00033 0.00926 3.07345 D46 0.49435 0.00002 -0.01899 -0.00318 -0.02217 0.47219 D47 -1.40291 -0.00019 -0.02132 -0.00288 -0.02418 -1.42709 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.067214 0.001800 NO RMS Displacement 0.011023 0.001200 NO Predicted change in Energy=-3.612316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007148 -1.113863 -0.170363 2 6 0 -1.694611 -1.585119 -0.118713 3 6 0 -0.623174 -0.685868 0.019569 4 6 0 -0.886915 0.696167 0.083510 5 6 0 -2.207390 1.161357 0.028793 6 6 0 -3.266170 0.259245 -0.089596 7 1 0 0.866027 -2.232653 -0.232698 8 1 0 -3.832662 -1.817085 -0.272632 9 1 0 -1.502265 -2.654728 -0.177821 10 6 0 0.765578 -1.195209 0.137078 11 6 0 0.262879 1.659966 0.158962 12 1 0 -2.409351 2.230891 0.076876 13 1 0 -4.291317 0.623359 -0.124500 14 1 0 0.747495 1.667001 1.154582 15 8 0 1.224892 1.313060 -0.845151 16 8 0 3.120174 -0.088273 0.180014 17 16 0 2.003000 -0.171313 -0.763335 18 1 0 -0.014924 2.697611 -0.114179 19 1 0 1.060155 -1.247092 1.209039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395531 0.000000 3 C 2.429524 1.405613 0.000000 4 C 2.799294 2.428483 1.408428 0.000000 5 C 2.419897 2.797826 2.433530 1.401089 0.000000 6 C 1.399657 2.423288 2.809018 2.425226 1.396008 7 H 4.032005 2.643701 2.161921 3.427941 4.586238 8 H 1.089245 2.156099 3.415530 3.888534 3.406389 9 H 2.153833 1.088373 2.165219 3.416935 3.886181 10 C 3.786106 2.503994 1.483870 2.512152 3.795217 11 C 4.300658 3.799926 2.511465 1.502208 2.523447 12 H 3.406739 3.887292 3.420701 2.161766 1.089497 13 H 2.160817 3.408855 3.897448 3.411528 2.157705 14 H 4.856546 4.261625 2.950083 2.181975 3.202254 15 O 4.924983 4.177397 2.856362 2.388033 3.545046 16 O 6.222433 5.050934 3.794143 4.084290 5.474247 17 S 5.132407 4.010823 2.788278 3.133891 4.486743 18 H 4.846019 4.600342 3.440318 2.192083 2.680937 19 H 4.296912 3.076673 2.136213 2.972230 4.227347 6 7 8 9 10 6 C 0.000000 7 H 4.827534 0.000000 8 H 2.159991 4.717199 0.000000 9 H 3.407402 2.406234 2.478182 0.000000 10 C 4.292064 1.105945 4.658155 2.715229 0.000000 11 C 3.804995 3.958493 5.389769 4.673943 2.899174 12 H 2.156210 5.545013 4.305123 4.975636 4.671398 13 H 1.088450 5.896330 2.487584 4.304360 5.380316 14 H 4.431622 4.140761 5.929051 5.051145 3.037744 15 O 4.674509 3.616070 5.975319 4.860664 2.732610 16 O 6.401473 3.138452 7.178831 5.299215 2.602167 17 S 5.329489 2.413173 6.083116 4.335557 1.841282 18 H 4.064091 5.009753 5.914619 5.555517 3.978236 19 H 4.761574 1.757163 5.143919 3.235863 1.112909 11 12 13 14 15 11 C 0.000000 12 H 2.733771 0.000000 13 H 4.679274 2.483246 0.000000 14 H 1.107322 3.383061 5.302346 0.000000 15 O 1.433198 3.860087 5.605675 2.086173 0.000000 16 O 3.349763 5.997066 7.451802 3.108114 2.570368 17 S 2.689281 5.093660 6.376366 2.938383 1.677947 18 H 1.108372 2.446959 4.752912 1.803661 1.997110 19 H 3.192067 5.041392 5.823673 2.931324 3.286520 16 17 18 19 16 O 0.000000 17 S 1.464541 0.000000 18 H 4.204347 3.567092 0.000000 19 H 2.577874 2.436496 4.297369 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998445 -0.930468 -0.161831 2 6 0 -1.725363 -1.489456 -0.042244 3 6 0 -0.605254 -0.665202 0.161986 4 6 0 -0.778753 0.731174 0.222829 5 6 0 -2.059980 1.284660 0.099694 6 6 0 -3.168772 0.456605 -0.084003 7 1 0 0.788408 -2.307787 -0.021108 8 1 0 -3.862392 -1.575903 -0.315004 9 1 0 -1.602283 -2.569326 -0.099584 10 6 0 0.737560 -1.267632 0.351192 11 6 0 0.427220 1.614828 0.369155 12 1 0 -2.192035 2.365153 0.145499 13 1 0 -4.163668 0.889225 -0.172010 14 1 0 0.855487 1.584588 1.389857 15 8 0 1.417760 1.208391 -0.583576 16 8 0 3.155179 -0.322324 0.532254 17 16 0 2.088759 -0.325466 -0.471548 18 1 0 0.235211 2.670094 0.089809 19 1 0 0.968335 -1.344181 1.437216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4261242 0.6885905 0.5674046 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 341.1170029856 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000219 -0.000292 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789663630942E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048808 0.000064165 -0.000008428 2 6 0.000007963 0.000071998 0.000006363 3 6 0.000104242 -0.000087811 0.000025902 4 6 -0.000216113 0.000090112 0.000029595 5 6 0.000111835 -0.000054821 0.000009604 6 6 0.000018459 -0.000061549 0.000004829 7 1 0.000048308 0.000038962 -0.000030064 8 1 0.000002988 -0.000007011 0.000020328 9 1 0.000003919 0.000010629 0.000008425 10 6 -0.000255307 -0.000070539 0.000014729 11 6 0.000207106 -0.000245497 0.000030373 12 1 -0.000003437 -0.000006295 -0.000015346 13 1 0.000014111 0.000006055 -0.000016308 14 1 -0.000054843 -0.000021979 -0.000130372 15 8 -0.000217053 0.000446075 0.000108683 16 8 0.000338623 0.000007013 0.000284372 17 16 -0.000128568 -0.000343700 -0.000297072 18 1 -0.000057431 0.000125275 -0.000049065 19 1 0.000026391 0.000038918 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446075 RMS 0.000132965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441875 RMS 0.000069918 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.03D-05 DEPred=-3.61D-06 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 8.38D-02 DXNew= 4.1617D+00 2.5152D-01 Trust test= 2.85D+00 RLast= 8.38D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00107 0.00583 0.01471 0.01605 0.01711 Eigenvalues --- 0.02022 0.02046 0.02120 0.02131 0.02138 Eigenvalues --- 0.02182 0.03860 0.04561 0.06083 0.06498 Eigenvalues --- 0.07117 0.09947 0.10910 0.11585 0.11917 Eigenvalues --- 0.12590 0.15942 0.16000 0.16006 0.16010 Eigenvalues --- 0.19248 0.20527 0.22000 0.22627 0.23377 Eigenvalues --- 0.23713 0.24670 0.28399 0.31448 0.32658 Eigenvalues --- 0.32844 0.33267 0.33428 0.34297 0.34875 Eigenvalues --- 0.34891 0.34967 0.35063 0.39292 0.40816 Eigenvalues --- 0.42107 0.44818 0.45619 0.46011 0.47461 Eigenvalues --- 0.91113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.54415884D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23368 -0.08625 -0.49946 0.41838 -0.06635 Iteration 1 RMS(Cart)= 0.00231775 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000441 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 2.63717 -0.00006 0.00000 -0.00011 -0.00012 2.63705 R2 2.64497 -0.00007 0.00000 -0.00015 -0.00015 2.64482 R3 2.05837 0.00000 0.00003 -0.00001 0.00001 2.05839 R4 2.65622 -0.00010 -0.00006 -0.00021 -0.00027 2.65596 R5 2.05673 -0.00001 -0.00003 -0.00002 -0.00005 2.05668 R6 2.66154 0.00003 0.00026 -0.00018 0.00008 2.66162 R7 2.80411 -0.00012 -0.00042 -0.00009 -0.00050 2.80361 R8 2.64767 -0.00014 -0.00018 -0.00017 -0.00035 2.64733 R9 2.83876 0.00000 0.00017 -0.00010 0.00006 2.83882 R10 2.63807 -0.00003 0.00002 -0.00006 -0.00005 2.63802 R11 2.05885 -0.00001 -0.00002 0.00000 -0.00002 2.05883 R12 2.05687 -0.00001 0.00001 -0.00003 -0.00002 2.05685 R13 2.08993 -0.00002 -0.00016 0.00004 -0.00012 2.08982 R14 3.47952 0.00004 0.00020 0.00002 0.00021 3.47973 R15 2.10309 0.00001 -0.00008 0.00009 0.00001 2.10310 R16 2.09253 -0.00014 -0.00085 0.00021 -0.00064 2.09189 R17 2.70835 -0.00015 -0.00057 -0.00011 -0.00068 2.70767 R18 2.09452 0.00014 0.00054 0.00013 0.00067 2.09519 R19 3.17086 0.00036 0.00108 0.00059 0.00167 3.17253 R20 2.76758 0.00044 0.00019 0.00017 0.00036 2.76794 A1 2.09810 0.00001 0.00007 -0.00002 0.00006 2.09815 A2 2.09239 -0.00001 0.00007 -0.00009 -0.00001 2.09238 A3 2.09269 0.00000 -0.00014 0.00010 -0.00004 2.09265 A4 2.09963 0.00001 -0.00013 0.00007 -0.00006 2.09957 A5 2.08987 0.00000 0.00017 -0.00004 0.00013 2.09000 A6 2.09365 -0.00001 -0.00004 -0.00002 -0.00007 2.09359 A7 2.08231 -0.00002 0.00006 -0.00005 0.00001 2.08231 A8 2.09623 -0.00003 0.00044 -0.00011 0.00032 2.09655 A9 2.10421 0.00005 -0.00050 0.00017 -0.00032 2.10389 A10 2.09498 0.00002 0.00002 0.00005 0.00007 2.09506 A11 2.08119 -0.00004 -0.00044 0.00001 -0.00043 2.08076 A12 2.10634 0.00002 0.00040 -0.00004 0.00036 2.10669 A13 2.09850 -0.00001 -0.00008 0.00000 -0.00008 2.09843 A14 2.09315 0.00001 -0.00008 0.00011 0.00003 2.09318 A15 2.09153 0.00000 0.00016 -0.00012 0.00004 2.09158 A16 2.09265 0.00000 0.00007 -0.00005 0.00002 2.09267 A17 2.09512 0.00001 -0.00014 0.00013 -0.00001 2.09511 A18 2.09540 -0.00001 0.00007 -0.00008 -0.00001 2.09539 A19 1.96115 0.00003 0.00116 -0.00033 0.00082 1.96197 A20 1.98162 0.00005 -0.00064 0.00006 -0.00057 1.98105 A21 1.91772 0.00000 0.00006 0.00019 0.00025 1.91797 A22 1.87244 -0.00005 -0.00045 -0.00003 -0.00048 1.87196 A23 1.82790 0.00002 -0.00023 0.00029 0.00006 1.82795 A24 1.89554 -0.00005 0.00011 -0.00017 -0.00006 1.89547 A25 1.96515 -0.00004 0.00020 -0.00034 -0.00015 1.96501 A26 1.89999 0.00008 0.00019 0.00062 0.00082 1.90080 A27 1.97842 -0.00002 -0.00018 -0.00028 -0.00046 1.97796 A28 1.91528 -0.00001 0.00018 -0.00011 0.00006 1.91534 A29 1.90215 0.00003 -0.00018 0.00016 -0.00001 1.90214 A30 1.79486 -0.00004 -0.00023 -0.00001 -0.00025 1.79461 A31 2.08430 -0.00004 0.00008 0.00007 0.00017 2.08447 A32 1.77637 -0.00006 -0.00023 0.00018 -0.00003 1.77634 A33 1.80204 -0.00002 0.00078 -0.00043 0.00035 1.80239 A34 1.91239 0.00003 -0.00084 0.00027 -0.00057 1.91182 D1 0.00401 0.00000 0.00008 0.00013 0.00021 0.00421 D2 3.13694 0.00000 0.00005 0.00013 0.00018 3.13712 D3 -3.13627 0.00001 0.00022 0.00006 0.00029 -3.13598 D4 -0.00334 0.00000 0.00019 0.00007 0.00026 -0.00308 D5 0.01184 -0.00001 -0.00025 -0.00032 -0.00057 0.01127 D6 -3.13555 -0.00001 -0.00026 -0.00039 -0.00065 -3.13620 D7 -3.13107 -0.00001 -0.00039 -0.00026 -0.00065 -3.13172 D8 0.00473 -0.00001 -0.00040 -0.00033 -0.00073 0.00400 D9 -0.01787 0.00000 0.00041 0.00010 0.00051 -0.01736 D10 3.09223 0.00000 0.00036 0.00035 0.00071 3.09294 D11 3.13241 0.00001 0.00044 0.00009 0.00054 3.13294 D12 -0.04069 0.00000 0.00040 0.00035 0.00074 -0.03994 D13 0.01604 0.00000 -0.00073 -0.00013 -0.00086 0.01518 D14 -3.08624 0.00000 -0.00036 -0.00055 -0.00091 -3.08716 D15 -3.09390 0.00000 -0.00070 -0.00038 -0.00108 -3.09499 D16 0.08700 0.00000 -0.00033 -0.00080 -0.00113 0.08586 D17 0.33841 0.00003 -0.00262 0.00040 -0.00223 0.33618 D18 2.46740 0.00002 -0.00282 0.00015 -0.00266 2.46474 D19 -1.68926 -0.00001 -0.00308 0.00012 -0.00295 -1.69221 D20 -2.83508 0.00003 -0.00266 0.00065 -0.00201 -2.83709 D21 -0.70609 0.00002 -0.00285 0.00041 -0.00245 -0.70854 D22 1.42043 -0.00002 -0.00311 0.00038 -0.00274 1.41770 D23 -0.00038 0.00000 0.00058 -0.00007 0.00051 0.00013 D24 -3.13997 0.00001 0.00064 0.00016 0.00080 -3.13918 D25 3.10133 0.00000 0.00018 0.00036 0.00054 3.10187 D26 -0.03826 0.00001 0.00024 0.00059 0.00083 -0.03743 D27 -1.29084 0.00001 0.00118 0.00012 0.00129 -1.28955 D28 0.83704 0.00003 0.00166 0.00018 0.00185 0.83888 D29 2.82292 0.00002 0.00139 0.00039 0.00179 2.82471 D30 1.89032 0.00001 0.00156 -0.00031 0.00125 1.89157 D31 -2.26498 0.00003 0.00205 -0.00025 0.00180 -2.26318 D32 -0.27910 0.00002 0.00178 -0.00004 0.00174 -0.27736 D33 -0.01363 0.00001 -0.00008 0.00029 0.00021 -0.01341 D34 3.13376 0.00001 -0.00007 0.00036 0.00029 3.13406 D35 3.12597 -0.00001 -0.00014 0.00007 -0.00008 3.12590 D36 -0.00982 0.00000 -0.00013 0.00013 0.00000 -0.00982 D37 0.41019 -0.00001 0.00461 0.00072 0.00534 0.41553 D38 2.39321 -0.00001 0.00389 0.00094 0.00483 2.39804 D39 2.58776 0.00002 0.00532 0.00032 0.00564 2.59340 D40 -1.71241 0.00002 0.00460 0.00054 0.00513 -1.70727 D41 -1.72862 0.00000 0.00489 0.00056 0.00544 -1.72318 D42 0.25439 0.00000 0.00416 0.00077 0.00493 0.25933 D43 -1.10664 0.00003 0.00134 0.00148 0.00281 -1.10383 D44 1.05123 0.00003 0.00182 0.00139 0.00321 1.05443 D45 3.07345 0.00004 0.00158 0.00152 0.00309 3.07654 D46 0.47219 -0.00004 -0.00402 -0.00177 -0.00578 0.46641 D47 -1.42709 0.00000 -0.00450 -0.00147 -0.00597 -1.43306 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.013661 0.001800 NO RMS Displacement 0.002319 0.001200 NO Predicted change in Energy=-9.376600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007084 -1.113895 -0.170777 2 6 0 -1.694650 -1.585148 -0.118143 3 6 0 -0.623433 -0.685892 0.020351 4 6 0 -0.887304 0.696168 0.084131 5 6 0 -2.207528 1.161348 0.028001 6 6 0 -3.266156 0.259183 -0.091041 7 1 0 0.866619 -2.232658 -0.229499 8 1 0 -3.832573 -1.817172 -0.272946 9 1 0 -1.502171 -2.654744 -0.176616 10 6 0 0.765268 -1.194564 0.138016 11 6 0 0.262806 1.659528 0.161010 12 1 0 -2.409490 2.230909 0.075212 13 1 0 -4.291248 0.623284 -0.127330 14 1 0 0.746858 1.665195 1.156535 15 8 0 1.225110 1.314845 -0.843075 16 8 0 3.122367 -0.091288 0.172785 17 16 0 2.001099 -0.171900 -0.766205 18 1 0 -0.015254 2.697846 -0.110761 19 1 0 1.061035 -1.243591 1.209788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395469 0.000000 3 C 2.429303 1.405471 0.000000 4 C 2.799067 2.428400 1.408469 0.000000 5 C 2.419821 2.797792 2.433456 1.400905 0.000000 6 C 1.399578 2.423205 2.808836 2.424991 1.395982 7 H 4.032451 2.644195 2.162214 3.428211 4.586498 8 H 1.089251 2.156041 3.415318 3.888314 3.406306 9 H 2.153837 1.088348 2.165030 3.416820 3.886123 10 C 3.785830 2.503871 1.483605 2.511726 3.794726 11 C 4.300482 3.799669 2.511215 1.502240 2.523574 12 H 3.406662 3.887245 3.420634 2.161611 1.089486 13 H 2.160730 3.408750 3.897258 3.411285 2.157668 14 H 4.855634 4.260339 2.948935 2.181638 3.202475 15 O 4.925671 4.178575 2.857545 2.388465 3.544762 16 O 6.223659 5.051724 3.795762 4.087225 5.477028 17 S 5.130672 4.009466 2.787656 3.133606 4.485628 18 H 4.846032 4.600485 3.440458 2.192070 2.680699 19 H 4.297950 3.077964 2.136169 2.970823 4.226565 6 7 8 9 10 6 C 0.000000 7 H 4.827864 0.000000 8 H 2.159899 4.717724 0.000000 9 H 3.407335 2.406682 2.478221 0.000000 10 C 4.291647 1.105884 4.657968 2.715216 0.000000 11 C 3.805006 3.958056 5.389609 4.673551 2.898076 12 H 2.156206 5.545194 4.305036 4.975565 4.670857 13 H 1.088439 5.896647 2.487451 4.304282 5.379902 14 H 4.431433 4.138682 5.928024 5.049484 3.035777 15 O 4.674554 3.617979 5.976180 4.862084 2.733337 16 O 6.403567 3.136192 7.179731 5.299032 2.602757 17 S 5.327819 2.412846 6.081279 4.334170 1.841395 18 H 4.063968 5.010157 5.914695 5.555670 3.977683 19 H 4.761835 1.757157 5.145375 3.237822 1.112914 11 12 13 14 15 11 C 0.000000 12 H 2.734045 0.000000 13 H 4.679354 2.483243 0.000000 14 H 1.106982 3.384054 5.302490 0.000000 15 O 1.432837 3.859112 5.605423 2.085644 0.000000 16 O 3.352997 6.000297 7.454018 3.113847 2.570752 17 S 2.689892 5.092620 6.374490 2.940233 1.678833 18 H 1.108729 2.446423 4.752706 1.803669 1.996867 19 H 3.188292 5.040234 5.824091 2.926188 3.284321 16 17 18 19 16 O 0.000000 17 S 1.464733 0.000000 18 H 4.207651 3.568014 0.000000 19 H 2.579200 2.436554 4.293853 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997880 -0.931148 -0.162559 2 6 0 -1.724870 -1.489762 -0.041187 3 6 0 -0.605299 -0.665130 0.163482 4 6 0 -0.779302 0.731257 0.223573 5 6 0 -2.060283 1.284351 0.098232 6 6 0 -3.168591 0.455888 -0.086343 7 1 0 0.789584 -2.307473 -0.015899 8 1 0 -3.861573 -1.576915 -0.315812 9 1 0 -1.601389 -2.569619 -0.097441 10 6 0 0.737563 -1.266480 0.353702 11 6 0 0.426582 1.614807 0.371596 12 1 0 -2.192586 2.364858 0.142716 13 1 0 -4.163425 0.888212 -0.176359 14 1 0 0.853720 1.583714 1.392377 15 8 0 1.418117 1.210480 -0.580454 16 8 0 3.157558 -0.324275 0.527535 17 16 0 2.087460 -0.325370 -0.472631 18 1 0 0.234149 2.670606 0.093140 19 1 0 0.969226 -1.339810 1.439765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258230 0.6886046 0.5673540 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 341.1087514142 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000034 -0.000058 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) = -0.789675948191E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051018 0.000027555 -0.000009240 2 6 0.000030550 -0.000016211 0.000001646 3 6 0.000040804 -0.000023962 0.000013881 4 6 -0.000050679 0.000040367 0.000002487 5 6 0.000062436 0.000032790 -0.000002222 6 6 -0.000053180 -0.000050207 0.000000442 7 1 -0.000003334 0.000002012 -0.000022462 8 1 -0.000000445 -0.000012330 0.000008219 9 1 -0.000004821 -0.000013018 0.000001574 10 6 -0.000006835 -0.000026789 0.000026331 11 6 0.000028789 -0.000028255 -0.000030720 12 1 -0.000013178 0.000006544 -0.000000470 13 1 0.000002170 0.000011334 -0.000006510 14 1 0.000011375 -0.000016087 0.000019586 15 8 -0.000058507 0.000133680 -0.000011802 16 8 0.000143902 -0.000025309 0.000142815 17 16 -0.000085638 -0.000073781 -0.000133006 18 1 -0.000012548 0.000011848 -0.000005940 19 1 0.000020157 0.000019815 0.000005391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143902 RMS 0.000046367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200320 RMS 0.000028102 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -1.23D-06 DEPred=-9.38D-07 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 4.1617D+00 5.4739D-02 Trust test= 1.31D+00 RLast= 1.82D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00104 0.00590 0.01317 0.01598 0.01705 Eigenvalues --- 0.02020 0.02035 0.02105 0.02130 0.02135 Eigenvalues --- 0.02184 0.03892 0.04611 0.06079 0.06516 Eigenvalues --- 0.07116 0.09509 0.10986 0.11698 0.11863 Eigenvalues --- 0.13308 0.15973 0.16000 0.16009 0.16014 Eigenvalues --- 0.19123 0.19822 0.21998 0.22630 0.23097 Eigenvalues --- 0.23764 0.24664 0.26904 0.30355 0.32723 Eigenvalues --- 0.32843 0.33028 0.33257 0.34481 0.34877 Eigenvalues --- 0.34935 0.34984 0.35068 0.39136 0.40867 Eigenvalues --- 0.42327 0.44355 0.45939 0.46038 0.49613 Eigenvalues --- 0.79519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.21944949D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40556 -0.38143 -0.22637 0.36186 -0.15962 Iteration 1 RMS(Cart)= 0.00058597 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63705 0.00005 -0.00003 0.00016 0.00013 2.63719 R2 2.64482 0.00000 -0.00007 0.00006 -0.00001 2.64481 R3 2.05839 0.00001 0.00000 0.00003 0.00003 2.05842 R4 2.65596 0.00003 -0.00002 0.00007 0.00005 2.65601 R5 2.05668 0.00001 0.00000 0.00004 0.00004 2.05672 R6 2.66162 0.00004 0.00003 0.00010 0.00012 2.66174 R7 2.80361 0.00001 -0.00003 -0.00002 -0.00005 2.80356 R8 2.64733 0.00000 -0.00003 -0.00003 -0.00006 2.64727 R9 2.83882 0.00002 0.00006 0.00001 0.00007 2.83890 R10 2.63802 0.00006 0.00000 0.00016 0.00017 2.63819 R11 2.05883 0.00001 0.00001 0.00002 0.00003 2.05885 R12 2.05685 0.00000 -0.00001 0.00002 0.00000 2.05686 R13 2.08982 0.00001 0.00001 -0.00001 0.00000 2.08982 R14 3.47973 0.00001 0.00011 0.00001 0.00012 3.47985 R15 2.10310 0.00001 0.00006 -0.00003 0.00003 2.10313 R16 2.09189 0.00002 -0.00006 0.00006 0.00000 2.09189 R17 2.70767 -0.00001 -0.00015 0.00000 -0.00015 2.70752 R18 2.09519 0.00002 0.00020 -0.00005 0.00015 2.09535 R19 3.17253 0.00012 0.00046 0.00013 0.00059 3.17312 R20 2.76794 0.00020 0.00019 0.00012 0.00031 2.76825 A1 2.09815 0.00000 0.00001 -0.00001 0.00000 2.09815 A2 2.09238 -0.00001 -0.00002 -0.00005 -0.00007 2.09231 A3 2.09265 0.00001 0.00001 0.00006 0.00007 2.09272 A4 2.09957 0.00001 0.00004 -0.00003 0.00002 2.09958 A5 2.09000 -0.00001 -0.00001 -0.00004 -0.00005 2.08995 A6 2.09359 0.00000 -0.00003 0.00006 0.00003 2.09362 A7 2.08231 -0.00001 -0.00006 0.00001 -0.00005 2.08226 A8 2.09655 0.00000 -0.00006 0.00012 0.00005 2.09660 A9 2.10389 0.00001 0.00012 -0.00013 0.00000 2.10389 A10 2.09506 0.00001 0.00002 0.00003 0.00005 2.09511 A11 2.08076 -0.00002 -0.00004 -0.00016 -0.00020 2.08056 A12 2.10669 0.00001 0.00002 0.00014 0.00015 2.10685 A13 2.09843 0.00000 0.00001 -0.00001 0.00000 2.09842 A14 2.09318 0.00001 0.00004 0.00005 0.00009 2.09327 A15 2.09158 -0.00001 -0.00005 -0.00003 -0.00008 2.09149 A16 2.09267 0.00000 -0.00002 0.00001 -0.00001 2.09266 A17 2.09511 0.00001 0.00003 0.00006 0.00009 2.09520 A18 2.09539 -0.00001 -0.00002 -0.00007 -0.00008 2.09531 A19 1.96197 -0.00001 0.00004 -0.00002 0.00002 1.96199 A20 1.98105 0.00002 0.00011 -0.00010 0.00002 1.98107 A21 1.91797 0.00001 0.00007 0.00009 0.00016 1.91813 A22 1.87196 0.00000 -0.00020 0.00004 -0.00017 1.87180 A23 1.82795 0.00001 0.00013 0.00012 0.00025 1.82821 A24 1.89547 -0.00003 -0.00016 -0.00012 -0.00028 1.89519 A25 1.96501 -0.00002 -0.00011 -0.00007 -0.00017 1.96484 A26 1.90080 0.00004 0.00035 -0.00012 0.00023 1.90103 A27 1.97796 -0.00001 -0.00019 0.00008 -0.00011 1.97785 A28 1.91534 -0.00001 0.00001 -0.00003 -0.00001 1.91533 A29 1.90214 0.00001 0.00004 0.00005 0.00009 1.90223 A30 1.79461 -0.00001 -0.00010 0.00010 -0.00001 1.79460 A31 2.08447 -0.00002 -0.00003 -0.00021 -0.00023 2.08424 A32 1.77634 0.00000 0.00008 -0.00003 0.00006 1.77640 A33 1.80239 -0.00005 -0.00008 -0.00023 -0.00032 1.80207 A34 1.91182 0.00003 0.00000 0.00010 0.00009 1.91191 D1 0.00421 0.00000 0.00003 0.00013 0.00016 0.00437 D2 3.13712 0.00000 0.00020 -0.00015 0.00004 3.13716 D3 -3.13598 0.00000 -0.00004 0.00033 0.00029 -3.13570 D4 -0.00308 0.00000 0.00013 0.00005 0.00018 -0.00291 D5 0.01127 0.00000 -0.00024 -0.00005 -0.00029 0.01098 D6 -3.13620 0.00000 -0.00034 0.00004 -0.00030 -3.13650 D7 -3.13172 0.00000 -0.00017 -0.00025 -0.00042 -3.13214 D8 0.00400 -0.00001 -0.00027 -0.00016 -0.00043 0.00357 D9 -0.01736 0.00000 0.00022 0.00002 0.00023 -0.01713 D10 3.09294 0.00000 0.00036 0.00002 0.00038 3.09332 D11 3.13294 0.00000 0.00005 0.00030 0.00035 3.13329 D12 -0.03994 0.00000 0.00019 0.00030 0.00049 -0.03945 D13 0.01518 0.00000 -0.00025 -0.00024 -0.00049 0.01469 D14 -3.08716 0.00000 -0.00042 -0.00026 -0.00068 -3.08784 D15 -3.09499 0.00000 -0.00039 -0.00025 -0.00064 -3.09562 D16 0.08586 0.00000 -0.00057 -0.00027 -0.00083 0.08503 D17 0.33618 0.00001 0.00053 -0.00037 0.00016 0.33634 D18 2.46474 0.00001 0.00038 -0.00041 -0.00003 2.46471 D19 -1.69221 -0.00001 0.00030 -0.00056 -0.00027 -1.69248 D20 -2.83709 0.00001 0.00067 -0.00036 0.00031 -2.83678 D21 -0.70854 0.00001 0.00052 -0.00040 0.00012 -0.70842 D22 1.41770 -0.00001 0.00044 -0.00056 -0.00012 1.41758 D23 0.00013 0.00000 0.00004 0.00032 0.00036 0.00049 D24 -3.13918 0.00000 0.00032 -0.00011 0.00020 -3.13897 D25 3.10187 0.00000 0.00021 0.00033 0.00055 3.10242 D26 -0.03743 0.00000 0.00049 -0.00010 0.00039 -0.03704 D27 -1.28955 0.00001 -0.00002 0.00090 0.00087 -1.28867 D28 0.83888 0.00001 0.00017 0.00073 0.00091 0.83979 D29 2.82471 0.00001 0.00016 0.00082 0.00098 2.82568 D30 1.89157 0.00000 -0.00020 0.00088 0.00068 1.89225 D31 -2.26318 0.00001 0.00000 0.00071 0.00071 -2.26247 D32 -0.27736 0.00001 -0.00002 0.00080 0.00078 -0.27658 D33 -0.01341 0.00000 0.00021 -0.00017 0.00003 -0.01338 D34 3.13406 0.00000 0.00030 -0.00026 0.00004 3.13410 D35 3.12590 0.00000 -0.00007 0.00025 0.00019 3.12608 D36 -0.00982 0.00000 0.00003 0.00016 0.00019 -0.00963 D37 0.41553 0.00000 0.00007 0.00061 0.00067 0.41621 D38 2.39804 0.00001 0.00006 0.00062 0.00069 2.39873 D39 2.59340 -0.00001 0.00005 0.00054 0.00059 2.59399 D40 -1.70727 0.00001 0.00004 0.00056 0.00060 -1.70667 D41 -1.72318 -0.00001 0.00002 0.00065 0.00067 -1.72252 D42 0.25933 0.00001 0.00002 0.00066 0.00068 0.26001 D43 -1.10383 0.00001 0.00062 -0.00036 0.00025 -1.10358 D44 1.05443 0.00001 0.00073 -0.00054 0.00019 1.05462 D45 3.07654 0.00001 0.00073 -0.00045 0.00028 3.07682 D46 0.46641 -0.00002 -0.00067 -0.00027 -0.00093 0.46547 D47 -1.43306 0.00003 -0.00061 -0.00002 -0.00064 -1.43370 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.363709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007194 -1.113944 -0.170579 2 6 0 -1.694691 -1.585191 -0.117740 3 6 0 -0.623447 -0.685880 0.020473 4 6 0 -0.887409 0.696238 0.084046 5 6 0 -2.207579 1.161416 0.027408 6 6 0 -3.266265 0.259167 -0.091518 7 1 0 0.866708 -2.232477 -0.229743 8 1 0 -3.832653 -1.817351 -0.272256 9 1 0 -1.502260 -2.654842 -0.175734 10 6 0 0.765296 -1.194423 0.137871 11 6 0 0.262848 1.659436 0.161509 12 1 0 -2.409633 2.230990 0.074264 13 1 0 -4.291310 0.623363 -0.128234 14 1 0 0.746795 1.664288 1.157088 15 8 0 1.225208 1.315562 -0.842687 16 8 0 3.122647 -0.092023 0.172018 17 16 0 2.000910 -0.171732 -0.766743 18 1 0 -0.015251 2.698016 -0.109545 19 1 0 1.061554 -1.243159 1.209536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395540 0.000000 3 C 2.429401 1.405498 0.000000 4 C 2.799122 2.428444 1.408534 0.000000 5 C 2.419886 2.797852 2.433521 1.400874 0.000000 6 C 1.399572 2.423260 2.808939 2.425038 1.396070 7 H 4.032584 2.644293 2.162205 3.428230 4.586489 8 H 1.089266 2.156074 3.415394 3.888386 3.406423 9 H 2.153885 1.088369 2.165091 3.416909 3.886202 10 C 3.785935 2.503911 1.483579 2.511759 3.794756 11 C 4.300593 3.799677 2.511159 1.502279 2.523691 12 H 3.406701 3.887318 3.420743 2.161649 1.089499 13 H 2.160783 3.408849 3.897364 3.411293 2.157698 14 H 4.855277 4.259713 2.948347 2.181551 3.202716 15 O 4.926201 4.179202 2.858032 2.388628 3.544694 16 O 6.223877 5.051757 3.795900 4.087743 5.477530 17 S 5.130719 4.009555 2.787707 3.133624 4.485459 18 H 4.846286 4.600701 3.440576 2.192088 2.680708 19 H 4.298386 3.078235 2.136272 2.970933 4.226895 6 7 8 9 10 6 C 0.000000 7 H 4.827925 0.000000 8 H 2.159951 4.717853 0.000000 9 H 3.407382 2.406932 2.478193 0.000000 10 C 4.291739 1.105884 4.658044 2.715323 0.000000 11 C 3.805182 3.957867 5.389743 4.673578 2.897848 12 H 2.156244 5.545211 4.305127 4.975658 4.670939 13 H 1.088442 5.896718 2.487608 4.304380 5.380002 14 H 4.431482 4.137929 5.927578 5.048718 3.035025 15 O 4.674778 3.618398 5.976830 4.862923 2.733686 16 O 6.403981 3.135636 7.179856 5.298937 2.602605 17 S 5.327732 2.412768 6.081368 4.334435 1.841457 18 H 4.064160 5.010196 5.915029 5.555958 3.977632 19 H 4.762325 1.757339 5.145742 3.238050 1.112929 11 12 13 14 15 11 C 0.000000 12 H 2.734308 0.000000 13 H 4.679504 2.483179 0.000000 14 H 1.106980 3.384775 5.302649 0.000000 15 O 1.432758 3.858870 5.605493 2.085567 0.000000 16 O 3.353531 6.001005 7.454441 3.114428 2.571225 17 S 2.689923 5.092470 6.374316 2.940220 1.679144 18 H 1.108810 2.446419 4.752811 1.803792 1.996851 19 H 3.187687 5.040604 5.824662 2.924906 3.284122 16 17 18 19 16 O 0.000000 17 S 1.464895 0.000000 18 H 4.208325 3.568230 0.000000 19 H 2.578694 2.436396 4.293291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997968 -0.931256 -0.162460 2 6 0 -1.724899 -1.489860 -0.040854 3 6 0 -0.605305 -0.665172 0.163652 4 6 0 -0.779405 0.731274 0.223620 5 6 0 -2.060306 1.284355 0.097747 6 6 0 -3.168662 0.455808 -0.086830 7 1 0 0.789745 -2.307319 -0.016129 8 1 0 -3.861651 -1.577158 -0.315311 9 1 0 -1.601479 -2.569765 -0.096700 10 6 0 0.737621 -1.266389 0.353637 11 6 0 0.426561 1.614655 0.372358 12 1 0 -2.192698 2.364877 0.141940 13 1 0 -4.163420 0.888218 -0.177291 14 1 0 0.853486 1.582692 1.393200 15 8 0 1.418267 1.211213 -0.579771 16 8 0 3.157821 -0.325050 0.527046 17 16 0 2.087355 -0.325159 -0.472965 18 1 0 0.234066 2.670733 0.094680 19 1 0 0.969744 -1.339534 1.439629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255387 0.6885710 0.5673122 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 341.1007409285 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000004 -0.000002 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) = -0.789677826318E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007943 0.000032957 0.000001466 2 6 0.000025150 0.000021708 0.000009338 3 6 -0.000033725 -0.000016928 0.000000533 4 6 -0.000014164 -0.000000563 -0.000005621 5 6 0.000024465 -0.000006202 0.000007000 6 6 0.000001746 -0.000034934 -0.000001602 7 1 -0.000008696 -0.000003176 -0.000006249 8 1 0.000005996 -0.000000802 0.000000044 9 1 -0.000003881 0.000001976 -0.000002114 10 6 0.000017164 0.000002253 0.000006347 11 6 -0.000023829 0.000017700 -0.000026211 12 1 -0.000005312 -0.000002012 -0.000003058 13 1 0.000005365 0.000003655 -0.000002967 14 1 0.000010584 -0.000003755 0.000023845 15 8 0.000000323 0.000009611 -0.000015228 16 8 0.000036239 -0.000010870 0.000038445 17 16 -0.000035463 0.000004266 -0.000032562 18 1 0.000002188 -0.000018348 0.000007222 19 1 0.000003792 0.000003465 0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038445 RMS 0.000016104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051796 RMS 0.000009191 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.88D-07 DEPred=-1.36D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.64D-03 DXMaxT set to 2.47D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00103 0.00585 0.01159 0.01602 0.01709 Eigenvalues --- 0.02016 0.02040 0.02098 0.02130 0.02136 Eigenvalues --- 0.02198 0.03837 0.04715 0.06069 0.06287 Eigenvalues --- 0.07088 0.09479 0.11054 0.11721 0.11925 Eigenvalues --- 0.12963 0.15752 0.16000 0.16010 0.16015 Eigenvalues --- 0.17592 0.19144 0.21999 0.22628 0.22976 Eigenvalues --- 0.23503 0.24670 0.27168 0.32037 0.32710 Eigenvalues --- 0.32934 0.33153 0.33351 0.34566 0.34878 Eigenvalues --- 0.34950 0.34991 0.35084 0.39329 0.40925 Eigenvalues --- 0.42308 0.43108 0.45674 0.46158 0.52827 Eigenvalues --- 0.73131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.50188165D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17912 -0.09900 -0.13498 0.06896 -0.01409 Iteration 1 RMS(Cart)= 0.00019416 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00000 0.00001 0.00000 0.00001 2.63720 R2 2.64481 -0.00003 -0.00002 -0.00008 -0.00009 2.64472 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65601 -0.00003 -0.00002 -0.00006 -0.00007 2.65593 R5 2.05672 0.00000 0.00001 -0.00001 0.00000 2.05672 R6 2.66174 -0.00001 -0.00002 0.00003 0.00000 2.66175 R7 2.80356 0.00000 -0.00002 0.00004 0.00002 2.80358 R8 2.64727 -0.00002 -0.00004 -0.00002 -0.00006 2.64721 R9 2.83890 0.00000 -0.00003 0.00003 0.00000 2.83889 R10 2.63819 0.00000 0.00002 0.00000 0.00002 2.63821 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05684 R13 2.08982 0.00000 0.00001 0.00001 0.00002 2.08984 R14 3.47985 0.00000 0.00001 0.00002 0.00003 3.47988 R15 2.10313 0.00000 0.00002 -0.00001 0.00001 2.10314 R16 2.09189 0.00003 0.00004 0.00005 0.00009 2.09198 R17 2.70752 0.00001 -0.00001 0.00003 0.00002 2.70754 R18 2.09535 -0.00002 0.00001 -0.00007 -0.00006 2.09529 R19 3.17312 0.00001 0.00005 -0.00001 0.00004 3.17316 R20 2.76825 0.00005 0.00009 0.00003 0.00012 2.76837 A1 2.09815 0.00000 -0.00001 0.00001 0.00000 2.09815 A2 2.09231 0.00000 -0.00003 -0.00002 -0.00005 2.09226 A3 2.09272 0.00000 0.00003 0.00001 0.00005 2.09277 A4 2.09958 0.00000 0.00002 0.00000 0.00002 2.09961 A5 2.08995 -0.00001 -0.00002 -0.00002 -0.00005 2.08990 A6 2.09362 0.00000 0.00000 0.00002 0.00003 2.09365 A7 2.08226 0.00000 -0.00002 0.00000 -0.00002 2.08224 A8 2.09660 0.00000 -0.00006 0.00004 -0.00002 2.09659 A9 2.10389 0.00000 0.00008 -0.00004 0.00004 2.10393 A10 2.09511 0.00000 0.00002 -0.00002 0.00000 2.09511 A11 2.08056 0.00000 0.00000 0.00000 -0.00001 2.08056 A12 2.10685 0.00000 -0.00001 0.00002 0.00000 2.10685 A13 2.09842 0.00000 0.00000 0.00000 0.00001 2.09843 A14 2.09327 0.00001 0.00003 0.00003 0.00006 2.09332 A15 2.09149 -0.00001 -0.00003 -0.00003 -0.00006 2.09143 A16 2.09266 0.00000 -0.00001 0.00000 -0.00001 2.09265 A17 2.09520 0.00001 0.00004 0.00002 0.00006 2.09526 A18 2.09531 0.00000 -0.00003 -0.00002 -0.00005 2.09526 A19 1.96199 -0.00001 -0.00010 -0.00001 -0.00011 1.96188 A20 1.98107 0.00000 0.00010 -0.00002 0.00008 1.98115 A21 1.91813 0.00000 0.00003 0.00002 0.00005 1.91817 A22 1.87180 0.00000 -0.00003 0.00003 0.00000 1.87180 A23 1.82821 0.00000 0.00010 0.00000 0.00011 1.82831 A24 1.89519 -0.00001 -0.00010 -0.00001 -0.00011 1.89508 A25 1.96484 -0.00001 -0.00007 0.00000 -0.00007 1.96477 A26 1.90103 0.00001 0.00006 -0.00002 0.00004 1.90107 A27 1.97785 0.00000 -0.00003 0.00003 0.00000 1.97785 A28 1.91533 0.00000 -0.00003 0.00000 -0.00002 1.91531 A29 1.90223 0.00000 0.00006 -0.00002 0.00003 1.90226 A30 1.79460 0.00000 0.00002 0.00001 0.00003 1.79462 A31 2.08424 -0.00001 -0.00010 -0.00001 -0.00010 2.08414 A32 1.77640 0.00000 0.00003 0.00002 0.00005 1.77645 A33 1.80207 -0.00002 -0.00016 -0.00003 -0.00019 1.80189 A34 1.91191 0.00001 0.00007 0.00006 0.00013 1.91204 D1 0.00437 0.00000 0.00006 -0.00008 -0.00003 0.00434 D2 3.13716 0.00000 -0.00001 0.00014 0.00013 3.13729 D3 -3.13570 0.00000 0.00010 -0.00018 -0.00008 -3.13578 D4 -0.00291 0.00000 0.00003 0.00005 0.00008 -0.00283 D5 0.01098 0.00000 -0.00007 -0.00003 -0.00010 0.01088 D6 -3.13650 0.00000 -0.00006 -0.00011 -0.00016 -3.13667 D7 -3.13214 0.00000 -0.00011 0.00007 -0.00005 -3.13219 D8 0.00357 0.00000 -0.00010 -0.00001 -0.00011 0.00345 D9 -0.01713 0.00000 0.00002 0.00012 0.00013 -0.01699 D10 3.09332 0.00000 0.00005 0.00021 0.00026 3.09358 D11 3.13329 0.00000 0.00009 -0.00011 -0.00002 3.13326 D12 -0.03945 0.00000 0.00012 -0.00001 0.00011 -0.03935 D13 0.01469 0.00000 -0.00008 -0.00004 -0.00011 0.01458 D14 -3.08784 0.00000 -0.00017 0.00000 -0.00016 -3.08800 D15 -3.09562 0.00000 -0.00011 -0.00014 -0.00024 -3.09586 D16 0.08503 0.00000 -0.00019 -0.00010 -0.00029 0.08474 D17 0.33634 0.00000 0.00045 -0.00016 0.00028 0.33662 D18 2.46471 0.00000 0.00040 -0.00015 0.00025 2.46496 D19 -1.69248 0.00000 0.00036 -0.00017 0.00019 -1.69229 D20 -2.83678 0.00000 0.00047 -0.00006 0.00041 -2.83637 D21 -0.70842 0.00000 0.00043 -0.00005 0.00038 -0.70804 D22 1.41758 0.00000 0.00039 -0.00007 0.00032 1.41790 D23 0.00049 0.00000 0.00007 -0.00007 -0.00001 0.00048 D24 -3.13897 0.00000 0.00000 0.00014 0.00014 -3.13883 D25 3.10242 0.00000 0.00015 -0.00011 0.00004 3.10246 D26 -0.03704 0.00000 0.00009 0.00010 0.00019 -0.03685 D27 -1.28867 0.00000 0.00008 0.00014 0.00022 -1.28845 D28 0.83979 0.00000 0.00004 0.00013 0.00017 0.83996 D29 2.82568 0.00000 0.00008 0.00015 0.00023 2.82591 D30 1.89225 0.00000 -0.00001 0.00018 0.00017 1.89242 D31 -2.26247 0.00000 -0.00004 0.00017 0.00012 -2.26235 D32 -0.27658 0.00000 -0.00001 0.00019 0.00018 -0.27640 D33 -0.01338 0.00000 0.00001 0.00011 0.00012 -0.01326 D34 3.13410 0.00000 0.00000 0.00019 0.00018 3.13428 D35 3.12608 0.00000 0.00007 -0.00011 -0.00004 3.12605 D36 -0.00963 0.00000 0.00006 -0.00003 0.00003 -0.00959 D37 0.41621 0.00000 -0.00045 0.00016 -0.00029 0.41592 D38 2.39873 0.00001 -0.00041 0.00022 -0.00019 2.39854 D39 2.59399 -0.00001 -0.00053 0.00015 -0.00038 2.59361 D40 -1.70667 0.00000 -0.00049 0.00021 -0.00028 -1.70695 D41 -1.72252 0.00000 -0.00047 0.00016 -0.00031 -1.72283 D42 0.26001 0.00000 -0.00043 0.00022 -0.00021 0.25979 D43 -1.10358 0.00001 -0.00011 0.00002 -0.00009 -1.10367 D44 1.05462 0.00000 -0.00017 0.00001 -0.00016 1.05446 D45 3.07682 0.00000 -0.00011 -0.00001 -0.00012 3.07671 D46 0.46547 -0.00001 0.00028 -0.00014 0.00014 0.46562 D47 -1.43370 0.00001 0.00041 -0.00013 0.00028 -1.43341 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.992938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4649 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8806 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9041 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2973 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7451 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9556 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3049 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1265 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5442 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0407 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2074 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7134 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2308 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9354 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8337 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9007 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0523 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4138 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.507 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9005 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.246 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7485 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5866 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5768 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9212 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3225 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7402 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9896 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8228 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.4181 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.7803 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.2513 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2504 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7461 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6621 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1665 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6288 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7083 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4586 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2043 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9813 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2342 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5241 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2604 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8418 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9202 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3661 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8719 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.271 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2174 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9719 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5358 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.5894 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2213 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0278 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.85 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7556 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1222 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8356 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1165 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.8997 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4179 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.63 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8468 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7666 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5705 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1114 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5515 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8469 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.4371 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.6249 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.785 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -98.6929 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 14.8973 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2303 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.4253 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 176.2891 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6697 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) -82.1447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007194 -1.113944 -0.170579 2 6 0 -1.694691 -1.585191 -0.117740 3 6 0 -0.623447 -0.685880 0.020473 4 6 0 -0.887409 0.696238 0.084046 5 6 0 -2.207579 1.161416 0.027408 6 6 0 -3.266265 0.259167 -0.091518 7 1 0 0.866708 -2.232477 -0.229743 8 1 0 -3.832653 -1.817351 -0.272256 9 1 0 -1.502260 -2.654842 -0.175734 10 6 0 0.765296 -1.194423 0.137871 11 6 0 0.262848 1.659436 0.161509 12 1 0 -2.409633 2.230990 0.074264 13 1 0 -4.291310 0.623363 -0.128234 14 1 0 0.746795 1.664288 1.157088 15 8 0 1.225208 1.315562 -0.842687 16 8 0 3.122647 -0.092023 0.172018 17 16 0 2.000910 -0.171732 -0.766743 18 1 0 -0.015251 2.698016 -0.109545 19 1 0 1.061554 -1.243159 1.209536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395540 0.000000 3 C 2.429401 1.405498 0.000000 4 C 2.799122 2.428444 1.408534 0.000000 5 C 2.419886 2.797852 2.433521 1.400874 0.000000 6 C 1.399572 2.423260 2.808939 2.425038 1.396070 7 H 4.032584 2.644293 2.162205 3.428230 4.586489 8 H 1.089266 2.156074 3.415394 3.888386 3.406423 9 H 2.153885 1.088369 2.165091 3.416909 3.886202 10 C 3.785935 2.503911 1.483579 2.511759 3.794756 11 C 4.300593 3.799677 2.511159 1.502279 2.523691 12 H 3.406701 3.887318 3.420743 2.161649 1.089499 13 H 2.160783 3.408849 3.897364 3.411293 2.157698 14 H 4.855277 4.259713 2.948347 2.181551 3.202716 15 O 4.926201 4.179202 2.858032 2.388628 3.544694 16 O 6.223877 5.051757 3.795900 4.087743 5.477530 17 S 5.130719 4.009555 2.787707 3.133624 4.485459 18 H 4.846286 4.600701 3.440576 2.192088 2.680708 19 H 4.298386 3.078235 2.136272 2.970933 4.226895 6 7 8 9 10 6 C 0.000000 7 H 4.827925 0.000000 8 H 2.159951 4.717853 0.000000 9 H 3.407382 2.406932 2.478193 0.000000 10 C 4.291739 1.105884 4.658044 2.715323 0.000000 11 C 3.805182 3.957867 5.389743 4.673578 2.897848 12 H 2.156244 5.545211 4.305127 4.975658 4.670939 13 H 1.088442 5.896718 2.487608 4.304380 5.380002 14 H 4.431482 4.137929 5.927578 5.048718 3.035025 15 O 4.674778 3.618398 5.976830 4.862923 2.733686 16 O 6.403981 3.135636 7.179856 5.298937 2.602605 17 S 5.327732 2.412768 6.081368 4.334435 1.841457 18 H 4.064160 5.010196 5.915029 5.555958 3.977632 19 H 4.762325 1.757339 5.145742 3.238050 1.112929 11 12 13 14 15 11 C 0.000000 12 H 2.734308 0.000000 13 H 4.679504 2.483179 0.000000 14 H 1.106980 3.384775 5.302649 0.000000 15 O 1.432758 3.858870 5.605493 2.085567 0.000000 16 O 3.353531 6.001005 7.454441 3.114428 2.571225 17 S 2.689923 5.092470 6.374316 2.940220 1.679144 18 H 1.108810 2.446419 4.752811 1.803792 1.996851 19 H 3.187687 5.040604 5.824662 2.924906 3.284122 16 17 18 19 16 O 0.000000 17 S 1.464895 0.000000 18 H 4.208325 3.568230 0.000000 19 H 2.578694 2.436396 4.293291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997968 -0.931256 -0.162460 2 6 0 -1.724899 -1.489860 -0.040854 3 6 0 -0.605305 -0.665172 0.163652 4 6 0 -0.779405 0.731274 0.223620 5 6 0 -2.060306 1.284355 0.097747 6 6 0 -3.168662 0.455808 -0.086830 7 1 0 0.789745 -2.307319 -0.016129 8 1 0 -3.861651 -1.577158 -0.315311 9 1 0 -1.601479 -2.569765 -0.096700 10 6 0 0.737621 -1.266389 0.353637 11 6 0 0.426561 1.614655 0.372358 12 1 0 -2.192698 2.364877 0.141940 13 1 0 -4.163420 0.888218 -0.177291 14 1 0 0.853486 1.582692 1.393200 15 8 0 1.418267 1.211213 -0.579771 16 8 0 3.157821 -0.325050 0.527046 17 16 0 2.087355 -0.325159 -0.472965 18 1 0 0.234066 2.670733 0.094680 19 1 0 0.969744 -1.339534 1.439629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255387 0.6885710 0.5673122 ********************************************************************** 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 -- -1.16078 -1.11125 -1.07100 -1.00380 -0.98287 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80693 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100469 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166729 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811364 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611958 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020703 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861614 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558835 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703557 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845412 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790856 Mulliken charges: 1 1 C -0.111170 2 C -0.207547 3 C 0.095700 4 C -0.100469 5 C -0.125087 6 C -0.166729 7 H 0.188636 8 H 0.145875 9 H 0.153588 10 C -0.611958 11 C -0.020703 12 H 0.148904 13 H 0.150858 14 H 0.138386 15 O -0.558835 16 O -0.703557 17 S 1.220374 18 H 0.154588 19 H 0.209144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053959 3 C 0.095700 4 C -0.100469 5 C 0.023817 6 C -0.015870 10 C -0.214178 11 C 0.272271 15 O -0.558835 16 O -0.703557 17 S 1.220374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9228 Z= -0.8314 Tot= 4.1605 N-N= 3.411007409285D+02 E-N=-6.104190278564D+02 KE=-3.436855205321D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RPM6|ZDO|C8H8O2S1|SL8514|21-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex3 DA pdt pm6||0,1|C,-3.0071943481,-1.1139442952,-0.1705785263|C,-1.6946907 924,-1.5851910784,-0.1177399726|C,-0.6234474972,-0.6858802502,0.020473 1915|C,-0.8874088904,0.6962380814,0.0840459801|C,-2.2075794134,1.16141 62377,0.0274079412|C,-3.2662646439,0.2591666628,-0.0915182235|H,0.8667 080302,-2.2324766155,-0.2297430264|H,-3.8326532026,-1.8173508455,-0.27 22556822|H,-1.5022601622,-2.6548420363,-0.1757342695|C,0.7652958642,-1 .1944233792,0.1378709956|C,0.2628478646,1.6594358516,0.1615093411|H,-2 .40963332,2.2309895504,0.07426432|H,-4.2913102846,0.6233631962,-0.1282 337337|H,0.746795435,1.6642883451,1.157087789|O,1.2252076753,1.3155622 18,-0.8426874353|O,3.1226466512,-0.09202302,0.1720175899|S,2.000909694 6,-0.1717317843,-0.7667425829|H,-0.0152513778,2.6980162297,-0.10954496 76|H,1.0615537178,-1.2431590681,1.2095362716||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0789678|RMSD=5.654e-009|RMSF=1.610e-005|Dipole=-1.549 9922,-0.4693189,-0.2379394|PG=C01 [X(C8H8O2S1)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 17:57:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" -------------- ex3 DA pdt pm6 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0071943481,-1.1139442952,-0.1705785263 C,0,-1.6946907924,-1.5851910784,-0.1177399726 C,0,-0.6234474972,-0.6858802502,0.0204731915 C,0,-0.8874088904,0.6962380814,0.0840459801 C,0,-2.2075794134,1.1614162377,0.0274079412 C,0,-3.2662646439,0.2591666628,-0.0915182235 H,0,0.8667080302,-2.2324766155,-0.2297430264 H,0,-3.8326532026,-1.8173508455,-0.2722556822 H,0,-1.5022601622,-2.6548420363,-0.1757342695 C,0,0.7652958642,-1.1944233792,0.1378709956 C,0,0.2628478646,1.6594358516,0.1615093411 H,0,-2.40963332,2.2309895504,0.07426432 H,0,-4.2913102846,0.6233631962,-0.1282337337 H,0,0.746795435,1.6642883451,1.157087789 O,0,1.2252076753,1.315562218,-0.8426874353 O,0,3.1226466512,-0.09202302,0.1720175899 S,0,2.0009096946,-0.1717317843,-0.7667425829 H,0,-0.0152513778,2.6980162297,-0.1095449676 H,0,1.0615537178,-1.2431590681,1.2095362716 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8806 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9041 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2973 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7451 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9556 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3049 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1265 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5442 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0407 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2074 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7134 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2308 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9354 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8337 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9007 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0461 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0523 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4138 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.507 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9005 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.246 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7485 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 108.5866 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5768 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9212 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3225 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7402 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9896 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8228 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 119.4181 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 101.7803 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 103.2513 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2504 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7461 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6621 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1665 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6288 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7083 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4586 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2043 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9813 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2342 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5241 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2604 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8418 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9202 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3661 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8719 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.271 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 141.2174 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9719 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5358 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -40.5894 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2213 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0278 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.85 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7556 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1222 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8356 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1165 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.8997 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4179 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.63 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8468 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7666 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5705 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1114 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5515 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 23.8469 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 137.4371 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 148.6249 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -97.785 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -98.6929 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 14.8973 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -63.2303 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 60.4253 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) 176.2891 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 26.6697 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) -82.1447 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007194 -1.113944 -0.170579 2 6 0 -1.694691 -1.585191 -0.117740 3 6 0 -0.623447 -0.685880 0.020473 4 6 0 -0.887409 0.696238 0.084046 5 6 0 -2.207579 1.161416 0.027408 6 6 0 -3.266265 0.259167 -0.091518 7 1 0 0.866708 -2.232477 -0.229743 8 1 0 -3.832653 -1.817351 -0.272256 9 1 0 -1.502260 -2.654842 -0.175734 10 6 0 0.765296 -1.194423 0.137871 11 6 0 0.262848 1.659436 0.161509 12 1 0 -2.409633 2.230990 0.074264 13 1 0 -4.291310 0.623363 -0.128234 14 1 0 0.746795 1.664288 1.157088 15 8 0 1.225208 1.315562 -0.842687 16 8 0 3.122647 -0.092023 0.172018 17 16 0 2.000910 -0.171732 -0.766743 18 1 0 -0.015251 2.698016 -0.109545 19 1 0 1.061554 -1.243159 1.209536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395540 0.000000 3 C 2.429401 1.405498 0.000000 4 C 2.799122 2.428444 1.408534 0.000000 5 C 2.419886 2.797852 2.433521 1.400874 0.000000 6 C 1.399572 2.423260 2.808939 2.425038 1.396070 7 H 4.032584 2.644293 2.162205 3.428230 4.586489 8 H 1.089266 2.156074 3.415394 3.888386 3.406423 9 H 2.153885 1.088369 2.165091 3.416909 3.886202 10 C 3.785935 2.503911 1.483579 2.511759 3.794756 11 C 4.300593 3.799677 2.511159 1.502279 2.523691 12 H 3.406701 3.887318 3.420743 2.161649 1.089499 13 H 2.160783 3.408849 3.897364 3.411293 2.157698 14 H 4.855277 4.259713 2.948347 2.181551 3.202716 15 O 4.926201 4.179202 2.858032 2.388628 3.544694 16 O 6.223877 5.051757 3.795900 4.087743 5.477530 17 S 5.130719 4.009555 2.787707 3.133624 4.485459 18 H 4.846286 4.600701 3.440576 2.192088 2.680708 19 H 4.298386 3.078235 2.136272 2.970933 4.226895 6 7 8 9 10 6 C 0.000000 7 H 4.827925 0.000000 8 H 2.159951 4.717853 0.000000 9 H 3.407382 2.406932 2.478193 0.000000 10 C 4.291739 1.105884 4.658044 2.715323 0.000000 11 C 3.805182 3.957867 5.389743 4.673578 2.897848 12 H 2.156244 5.545211 4.305127 4.975658 4.670939 13 H 1.088442 5.896718 2.487608 4.304380 5.380002 14 H 4.431482 4.137929 5.927578 5.048718 3.035025 15 O 4.674778 3.618398 5.976830 4.862923 2.733686 16 O 6.403981 3.135636 7.179856 5.298937 2.602605 17 S 5.327732 2.412768 6.081368 4.334435 1.841457 18 H 4.064160 5.010196 5.915029 5.555958 3.977632 19 H 4.762325 1.757339 5.145742 3.238050 1.112929 11 12 13 14 15 11 C 0.000000 12 H 2.734308 0.000000 13 H 4.679504 2.483179 0.000000 14 H 1.106980 3.384775 5.302649 0.000000 15 O 1.432758 3.858870 5.605493 2.085567 0.000000 16 O 3.353531 6.001005 7.454441 3.114428 2.571225 17 S 2.689923 5.092470 6.374316 2.940220 1.679144 18 H 1.108810 2.446419 4.752811 1.803792 1.996851 19 H 3.187687 5.040604 5.824662 2.924906 3.284122 16 17 18 19 16 O 0.000000 17 S 1.464895 0.000000 18 H 4.208325 3.568230 0.000000 19 H 2.578694 2.436396 4.293291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997968 -0.931256 -0.162460 2 6 0 -1.724899 -1.489860 -0.040854 3 6 0 -0.605305 -0.665172 0.163652 4 6 0 -0.779405 0.731274 0.223620 5 6 0 -2.060306 1.284355 0.097747 6 6 0 -3.168662 0.455808 -0.086830 7 1 0 0.789745 -2.307319 -0.016129 8 1 0 -3.861651 -1.577158 -0.315311 9 1 0 -1.601479 -2.569765 -0.096700 10 6 0 0.737621 -1.266389 0.353637 11 6 0 0.426561 1.614655 0.372358 12 1 0 -2.192698 2.364877 0.141940 13 1 0 -4.163420 0.888218 -0.177291 14 1 0 0.853486 1.582692 1.393200 15 8 0 1.418267 1.211213 -0.579771 16 8 0 3.157821 -0.325050 0.527046 17 16 0 2.087355 -0.325159 -0.472965 18 1 0 0.234066 2.670733 0.094680 19 1 0 0.969744 -1.339534 1.439629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255387 0.6885710 0.5673122 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 341.1007409285 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677826329E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16078 -1.11125 -1.07100 -1.00380 -0.98287 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80693 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21552 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100469 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166729 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811364 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611958 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020703 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861614 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558835 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703557 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779626 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845412 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790856 Mulliken charges: 1 1 C -0.111170 2 C -0.207547 3 C 0.095700 4 C -0.100469 5 C -0.125087 6 C -0.166729 7 H 0.188636 8 H 0.145875 9 H 0.153588 10 C -0.611958 11 C -0.020703 12 H 0.148904 13 H 0.150858 14 H 0.138386 15 O -0.558835 16 O -0.703557 17 S 1.220374 18 H 0.154588 19 H 0.209144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053959 3 C 0.095700 4 C -0.100469 5 C 0.023817 6 C -0.015870 10 C -0.214178 11 C 0.272271 15 O -0.558835 16 O -0.703557 17 S 1.220374 APT charges: 1 1 C -0.104379 2 C -0.271573 3 C 0.210354 4 C -0.146055 5 C -0.105635 6 C -0.263755 7 H 0.214077 8 H 0.181976 9 H 0.180910 10 C -0.821075 11 C 0.101579 12 H 0.173433 13 H 0.194150 14 H 0.108374 15 O -0.760347 16 O -0.817155 17 S 1.587699 18 H 0.129592 19 H 0.207805 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077597 2 C -0.090662 3 C 0.210354 4 C -0.146055 5 C 0.067798 6 C -0.069604 10 C -0.399193 11 C 0.339545 15 O -0.760347 16 O -0.817155 17 S 1.587699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9228 Z= -0.8314 Tot= 4.1605 N-N= 3.411007409285D+02 E-N=-6.104190278480D+02 KE=-3.436855205420D+01 Exact polarizability: 142.015 -3.483 102.854 8.201 -0.301 38.571 Approx polarizability: 106.390 -5.824 95.494 10.282 -0.276 30.849 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1423 -0.5757 -0.0578 0.6327 0.9716 1.9073 Low frequencies --- 46.0129 115.6812 147.1238 Diagonal vibrational polarizability: 36.9202742 35.4890883 54.3955560 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 -- 46.0126 115.6811 147.1238 Red. masses -- 5.4290 4.9290 3.6081 Frc consts -- 0.0068 0.0389 0.0460 IR Inten -- 4.5154 3.4835 5.3249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 0.00 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 17 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6776 270.7812 296.4955 Red. masses -- 3.9041 4.8732 5.1650 Frc consts -- 0.1289 0.2105 0.2675 IR Inten -- 13.4861 3.1883 19.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.08 -0.02 0.12 -0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 0.03 0.10 -0.04 0.21 0.13 0.16 16 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 17 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 1 -0.11 0.06 -0.31 0.12 0.06 0.30 -0.19 0.02 -0.46 19 1 0.15 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1078 351.4003 431.0993 Red. masses -- 3.8773 4.5277 3.4631 Frc consts -- 0.2658 0.3294 0.3792 IR Inten -- 7.5837 13.1197 39.4116 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 16 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 17 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 18 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6872 468.6501 558.3088 Red. masses -- 3.0378 3.5947 4.0353 Frc consts -- 0.3555 0.4652 0.7411 IR Inten -- 9.9220 0.2479 5.8642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.06 13 14 15 A A A Frequencies -- 578.4950 643.4484 692.1974 Red. masses -- 5.4967 7.7064 4.5213 Frc consts -- 1.0838 1.8799 1.2764 IR Inten -- 5.6319 72.1930 23.6831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 17 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 18 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8575 798.4294 830.9994 Red. masses -- 4.7992 1.2224 5.2354 Frc consts -- 1.5604 0.4591 2.1301 IR Inten -- 26.7422 49.9939 8.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7509 881.2889 902.3440 Red. masses -- 1.7942 2.9496 1.4700 Frc consts -- 0.7868 1.3497 0.7052 IR Inten -- 82.8505 5.0235 11.6998 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1277 971.5980 984.8679 Red. masses -- 1.5611 1.7184 1.7033 Frc consts -- 0.8286 0.9557 0.9734 IR Inten -- 8.7857 6.7350 0.6963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.00 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1432 1068.0713 1084.6708 Red. masses -- 1.8402 6.5135 2.4137 Frc consts -- 1.1911 4.3779 1.6731 IR Inten -- 77.9466 151.8089 79.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 0.08 0.04 -0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.03 -0.02 0.00 -0.06 4 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 0.06 0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 0.60 0.03 -0.04 0.20 0.03 -0.10 -0.52 -0.04 0.06 8 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 9 1 -0.09 0.02 0.08 -0.21 0.00 -0.05 -0.12 -0.05 -0.07 10 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 11 6 0.06 -0.04 -0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.13 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 0.03 0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 14 1 -0.09 0.09 0.04 -0.30 0.03 0.12 -0.21 -0.01 0.04 15 8 -0.04 0.03 0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 16 8 -0.08 0.00 -0.07 0.33 0.00 0.30 -0.05 0.00 -0.05 17 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 18 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 19 1 -0.65 0.06 0.12 -0.09 -0.11 0.03 0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1103.9619 1131.3915 1150.4828 Red. masses -- 2.5066 1.3021 1.4233 Frc consts -- 1.7999 0.9820 1.1100 IR Inten -- 7.1112 20.6523 8.4103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.02 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8455 1199.9227 1236.7456 Red. masses -- 1.4210 1.1321 1.2289 Frc consts -- 1.1205 0.9603 1.1074 IR Inten -- 9.0881 54.9312 25.8462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9091 1265.1614 1268.5817 Red. masses -- 1.2914 1.2149 1.1297 Frc consts -- 1.1811 1.1457 1.0711 IR Inten -- 29.9277 18.1238 26.1752 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.18 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 15 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 -0.39 0.03 0.47 0.45 0.17 0.48 19 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8577 1294.1303 1354.0979 Red. masses -- 1.8495 1.5700 4.1430 Frc consts -- 1.7655 1.5492 4.4757 IR Inten -- 24.5663 39.5771 5.3463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.09 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 0.00 -0.14 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1685 1532.2566 1638.7097 Red. masses -- 4.9349 5.0434 10.4068 Frc consts -- 6.4565 6.9765 16.4654 IR Inten -- 14.7552 38.8813 4.0253 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.8694 2652.9952 2655.3898 Red. masses -- 10.9549 1.0842 1.0857 Frc consts -- 17.5694 4.4963 4.5102 IR Inten -- 16.7907 68.0635 87.4393 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 15 8 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2719.9568 2734.3320 2747.4054 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5586 4.6266 4.7568 IR Inten -- 60.4123 89.7923 13.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.55 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0801 2757.7653 2766.7318 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8669 IR Inten -- 64.8372 213.3322 135.8027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 744.057882620.995083181.21344 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00617 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42554 0.68857 0.56731 Zero-point vibrational energy 356044.9 (Joules/Mol) 85.09678 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.20 166.44 211.68 340.53 389.59 (Kelvin) 426.59 490.78 505.59 620.25 641.24 674.28 803.28 832.32 925.78 995.92 1068.80 1148.76 1195.62 1241.30 1267.98 1298.27 1365.58 1397.91 1417.00 1508.04 1536.71 1560.60 1588.35 1627.82 1655.29 1664.44 1726.42 1779.40 1792.58 1820.28 1825.20 1831.36 1861.96 1948.24 2144.02 2204.57 2357.73 2373.79 3817.06 3820.51 3913.41 3934.09 3952.90 3959.62 3967.80 3980.71 Zero-point correction= 0.135610 (Hartree/Particle) Thermal correction to Energy= 0.144999 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100419 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.343 Vibration 1 0.595 1.979 4.982 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646586D-46 -46.189374 -106.354964 Total V=0 0.153789D+17 16.186925 37.271771 Vib (Bot) 0.847096D-60 -60.072067 -138.321047 Vib (Bot) 1 0.449442D+01 0.652674 1.502837 Vib (Bot) 2 0.176830D+01 0.247555 0.570016 Vib (Bot) 3 0.137935D+01 0.139676 0.321615 Vib (Bot) 4 0.829719D+00 -0.081069 -0.186668 Vib (Bot) 5 0.713434D+00 -0.146646 -0.337666 Vib (Bot) 6 0.642675D+00 -0.192009 -0.442116 Vib (Bot) 7 0.543977D+00 -0.264419 -0.608848 Vib (Bot) 8 0.524563D+00 -0.280202 -0.645189 Vib (Bot) 9 0.403826D+00 -0.393805 -0.906770 Vib (Bot) 10 0.386114D+00 -0.413285 -0.951623 Vib (Bot) 11 0.360324D+00 -0.443307 -1.020751 Vib (Bot) 12 0.278839D+00 -0.554646 -1.277120 Vib (Bot) 13 0.263808D+00 -0.578712 -1.332533 Vib (V=0) 0.201480D+03 2.304231 5.305688 Vib (V=0) 1 0.502215D+01 0.700890 1.613858 Vib (V=0) 2 0.233763D+01 0.368775 0.849136 Vib (V=0) 3 0.196718D+01 0.293844 0.676601 Vib (V=0) 4 0.146873D+01 0.166941 0.384397 Vib (V=0) 5 0.137120D+01 0.137101 0.315686 Vib (V=0) 6 0.131427D+01 0.118684 0.273279 Vib (V=0) 7 0.123886D+01 0.093022 0.214190 Vib (V=0) 8 0.122468D+01 0.088024 0.202683 Vib (V=0) 9 0.114271D+01 0.057936 0.133402 Vib (V=0) 10 0.113173D+01 0.053743 0.123748 Vib (V=0) 11 0.111631D+01 0.047783 0.110025 Vib (V=0) 12 0.107250D+01 0.030396 0.069988 Vib (V=0) 13 0.106533D+01 0.027483 0.063282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891619D+06 5.950179 13.700794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007941 0.000032954 0.000001466 2 6 0.000025147 0.000021709 0.000009338 3 6 -0.000033723 -0.000016925 0.000000533 4 6 -0.000014162 -0.000000566 -0.000005621 5 6 0.000024462 -0.000006202 0.000007000 6 6 0.000001747 -0.000034932 -0.000001602 7 1 -0.000008696 -0.000003176 -0.000006249 8 1 0.000005996 -0.000000802 0.000000045 9 1 -0.000003881 0.000001976 -0.000002114 10 6 0.000017164 0.000002252 0.000006347 11 6 -0.000023829 0.000017700 -0.000026211 12 1 -0.000005312 -0.000002012 -0.000003058 13 1 0.000005365 0.000003655 -0.000002967 14 1 0.000010584 -0.000003755 0.000023845 15 8 0.000000322 0.000009612 -0.000015227 16 8 0.000036239 -0.000010870 0.000038445 17 16 -0.000035462 0.000004265 -0.000032562 18 1 0.000002188 -0.000018348 0.000007222 19 1 0.000003792 0.000003465 0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038445 RMS 0.000016104 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051796 RMS 0.000009191 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04168 0.04468 Eigenvalues --- 0.06089 0.07069 0.08310 0.08368 0.08939 Eigenvalues --- 0.09098 0.10927 0.11037 0.11093 0.11837 Eigenvalues --- 0.14165 0.14526 0.15187 0.15632 0.16197 Eigenvalues --- 0.16384 0.19370 0.21234 0.24578 0.25088 Eigenvalues --- 0.25231 0.25793 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28122 0.33877 0.38440 0.40295 Eigenvalues --- 0.48172 0.49199 0.52690 0.53104 0.53610 Eigenvalues --- 0.68707 Angle between quadratic step and forces= 72.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022480 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00000 0.00000 0.00006 0.00006 2.63724 R2 2.64481 -0.00003 0.00000 -0.00012 -0.00012 2.64469 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65601 -0.00003 0.00000 -0.00011 -0.00011 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66174 -0.00001 0.00000 0.00003 0.00003 2.66178 R7 2.80356 0.00000 0.00000 0.00003 0.00003 2.80359 R8 2.64727 -0.00002 0.00000 -0.00008 -0.00008 2.64719 R9 2.83890 0.00000 0.00000 -0.00001 -0.00001 2.83888 R10 2.63819 0.00000 0.00000 0.00006 0.00006 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.08982 0.00000 0.00000 0.00003 0.00003 2.08984 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 R16 2.09189 0.00003 0.00000 0.00012 0.00012 2.09201 R17 2.70752 0.00001 0.00000 0.00003 0.00003 2.70755 R18 2.09535 -0.00002 0.00000 -0.00009 -0.00009 2.09525 R19 3.17312 0.00001 0.00000 0.00001 0.00001 3.17314 R20 2.76825 0.00005 0.00000 0.00013 0.00013 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09231 0.00000 0.00000 -0.00007 -0.00007 2.09224 A3 2.09272 0.00000 0.00000 0.00008 0.00008 2.09280 A4 2.09958 0.00000 0.00000 0.00002 0.00002 2.09960 A5 2.08995 -0.00001 0.00000 -0.00008 -0.00008 2.08987 A6 2.09362 0.00000 0.00000 0.00006 0.00006 2.09368 A7 2.08226 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.10389 0.00000 0.00000 0.00001 0.00001 2.10391 A10 2.09511 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08056 0.00000 0.00000 0.00001 0.00001 2.08057 A12 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A13 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A14 2.09327 0.00001 0.00000 0.00008 0.00008 2.09334 A15 2.09149 -0.00001 0.00000 -0.00008 -0.00008 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09520 0.00001 0.00000 0.00008 0.00008 2.09528 A18 2.09531 0.00000 0.00000 -0.00008 -0.00008 2.09523 A19 1.96199 -0.00001 0.00000 -0.00015 -0.00015 1.96184 A20 1.98107 0.00000 0.00000 0.00010 0.00010 1.98117 A21 1.91813 0.00000 0.00000 0.00003 0.00003 1.91816 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A23 1.82821 0.00000 0.00000 0.00009 0.00009 1.82830 A24 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A25 1.96484 -0.00001 0.00000 -0.00008 -0.00008 1.96476 A26 1.90103 0.00001 0.00000 0.00002 0.00002 1.90105 A27 1.97785 0.00000 0.00000 0.00002 0.00002 1.97787 A28 1.91533 0.00000 0.00000 -0.00003 -0.00003 1.91530 A29 1.90223 0.00000 0.00000 0.00001 0.00001 1.90223 A30 1.79460 0.00000 0.00000 0.00006 0.00006 1.79466 A31 2.08424 -0.00001 0.00000 -0.00010 -0.00010 2.08414 A32 1.77640 0.00000 0.00000 0.00006 0.00006 1.77646 A33 1.80207 -0.00002 0.00000 -0.00019 -0.00019 1.80188 A34 1.91191 0.00001 0.00000 0.00014 0.00014 1.91205 D1 0.00437 0.00000 0.00000 -0.00001 -0.00001 0.00436 D2 3.13716 0.00000 0.00000 0.00008 0.00008 3.13724 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00291 0.00000 0.00000 0.00004 0.00004 -0.00286 D5 0.01098 0.00000 0.00000 -0.00010 -0.00010 0.01087 D6 -3.13650 0.00000 0.00000 -0.00015 -0.00015 -3.13665 D7 -3.13214 0.00000 0.00000 -0.00007 -0.00007 -3.13221 D8 0.00357 0.00000 0.00000 -0.00011 -0.00011 0.00345 D9 -0.01713 0.00000 0.00000 0.00013 0.00013 -0.01700 D10 3.09332 0.00000 0.00000 0.00024 0.00024 3.09356 D11 3.13329 0.00000 0.00000 0.00004 0.00004 3.13333 D12 -0.03945 0.00000 0.00000 0.00016 0.00016 -0.03930 D13 0.01469 0.00000 0.00000 -0.00013 -0.00013 0.01456 D14 -3.08784 0.00000 0.00000 -0.00021 -0.00021 -3.08805 D15 -3.09562 0.00000 0.00000 -0.00025 -0.00025 -3.09587 D16 0.08503 0.00000 0.00000 -0.00033 -0.00033 0.08471 D17 0.33634 0.00000 0.00000 0.00035 0.00035 0.33669 D18 2.46471 0.00000 0.00000 0.00031 0.00031 2.46502 D19 -1.69248 0.00000 0.00000 0.00030 0.00030 -1.69218 D20 -2.83678 0.00000 0.00000 0.00046 0.00046 -2.83632 D21 -0.70842 0.00000 0.00000 0.00043 0.00043 -0.70799 D22 1.41758 0.00000 0.00000 0.00042 0.00042 1.41800 D23 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D24 -3.13897 0.00000 0.00000 0.00011 0.00011 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03704 0.00000 0.00000 0.00019 0.00019 -0.03685 D27 -1.28867 0.00000 0.00000 0.00025 0.00025 -1.28842 D28 0.83979 0.00000 0.00000 0.00018 0.00018 0.83997 D29 2.82568 0.00000 0.00000 0.00028 0.00028 2.82597 D30 1.89225 0.00000 0.00000 0.00018 0.00018 1.89243 D31 -2.26247 0.00000 0.00000 0.00010 0.00010 -2.26237 D32 -0.27658 0.00000 0.00000 0.00021 0.00021 -0.27637 D33 -0.01338 0.00000 0.00000 0.00009 0.00009 -0.01328 D34 3.13410 0.00000 0.00000 0.00014 0.00014 3.13424 D35 3.12608 0.00000 0.00000 0.00001 0.00001 3.12609 D36 -0.00963 0.00000 0.00000 0.00005 0.00005 -0.00957 D37 0.41621 0.00000 0.00000 -0.00033 -0.00033 0.41587 D38 2.39873 0.00001 0.00000 -0.00023 -0.00023 2.39850 D39 2.59399 -0.00001 0.00000 -0.00045 -0.00045 2.59354 D40 -1.70667 0.00000 0.00000 -0.00034 -0.00034 -1.70701 D41 -1.72252 0.00000 0.00000 -0.00038 -0.00038 -1.72290 D42 0.26001 0.00000 0.00000 -0.00028 -0.00028 0.25973 D43 -1.10358 0.00001 0.00000 -0.00012 -0.00012 -1.10369 D44 1.05462 0.00000 0.00000 -0.00022 -0.00022 1.05441 D45 3.07682 0.00000 0.00000 -0.00019 -0.00019 3.07664 D46 0.46547 -0.00001 0.00000 0.00019 0.00019 0.46567 D47 -1.43370 0.00001 0.00000 0.00034 0.00034 -1.43336 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.369507D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4649 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8806 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9041 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2973 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7451 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9556 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3049 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1265 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5442 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0407 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2074 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7134 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2308 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9354 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8337 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9007 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0523 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4138 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.507 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9005 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.246 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7485 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5866 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5768 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9212 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3225 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7402 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9896 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8228 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.4181 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.7803 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.2513 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2504 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7461 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6621 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1665 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6288 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7083 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4586 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2043 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9813 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2342 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5241 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2604 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8418 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9202 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3661 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8719 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.271 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2174 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9719 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5358 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.5894 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2213 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0278 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.85 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7556 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1222 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8356 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1165 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.8997 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4179 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.63 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8468 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7666 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5705 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1114 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5515 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8469 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.4371 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.6249 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.785 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -98.6929 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 14.8973 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2303 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.4253 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 176.2891 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6697 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) -82.1447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RPM6|ZDO|C8H8O2S1|SL8514|21-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e x3 DA pdt pm6||0,1|C,-3.0071943481,-1.1139442952,-0.1705785263|C,-1.69 46907924,-1.5851910784,-0.1177399726|C,-0.6234474972,-0.6858802502,0.0 204731915|C,-0.8874088904,0.6962380814,0.0840459801|C,-2.2075794134,1. 1614162377,0.0274079412|C,-3.2662646439,0.2591666628,-0.0915182235|H,0 .8667080302,-2.2324766155,-0.2297430264|H,-3.8326532026,-1.8173508455, -0.2722556822|H,-1.5022601622,-2.6548420363,-0.1757342695|C,0.76529586 42,-1.1944233792,0.1378709956|C,0.2628478646,1.6594358516,0.1615093411 |H,-2.40963332,2.2309895504,0.07426432|H,-4.2913102846,0.6233631962,-0 .1282337337|H,0.746795435,1.6642883451,1.157087789|O,1.2252076753,1.31 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 17:57:47 2017.