Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15996. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\th ird run\product_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.52345 -1.08959 0.05418 C -2.07767 -1.08959 0.05418 C -1.37898 0.10085 0.05418 C -2.10547 1.30334 0.05431 C -3.49544 1.30334 0.05443 C -4.22199 0.10087 0.05443 C -3.95045 -2.48331 0.05395 C -1.65069 -2.48315 0.05404 H -0.28019 0.11738 0.05403 H -1.55951 2.25858 0.05433 H -4.04144 2.25855 0.05467 H -5.32075 0.11757 0.05463 H -4.98658 -2.81375 0.05395 H -0.61468 -2.81393 0.05419 S -2.80082 -3.29479 0.05386 H -4.90377 -1.53397 0.10921 H -0.55282 -1.70382 -0.00472 O -3.72583 -4.58068 0.07837 O -1.48668 -4.70807 0.01973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.0875 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,16) 1.3465 estimate D2E/DX2 ! ! R16 R(8,14) 1.0875 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,17) 1.3476 estimate D2E/DX2 ! ! R19 R(15,18) 1.5842 estimate D2E/DX2 ! ! R20 R(15,19) 1.9302 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.7225 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,16) 62.1789 estimate D2E/DX2 ! ! A22 A(13,7,15) 127.0945 estimate D2E/DX2 ! ! A23 A(13,7,16) 62.5937 estimate D2E/DX2 ! ! A24 A(2,8,14) 124.7422 estimate D2E/DX2 ! ! A25 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A26 A(2,8,17) 71.6837 estimate D2E/DX2 ! ! A27 A(14,8,15) 127.0822 estimate D2E/DX2 ! ! A28 A(14,8,17) 53.1182 estimate D2E/DX2 ! ! A29 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A30 A(7,15,18) 89.4875 estimate D2E/DX2 ! ! A31 A(8,15,18) 160.9195 estimate D2E/DX2 ! ! A32 A(8,15,19) 82.2933 estimate D2E/DX2 ! ! A33 A(18,15,19) 78.6669 estimate D2E/DX2 ! ! A34 L(15,7,16,1,-1) 170.3619 estimate D2E/DX2 ! ! A35 L(15,8,17,2,-1) 179.8593 estimate D2E/DX2 ! ! A36 L(7,15,19,8,-1) 191.8661 estimate D2E/DX2 ! ! A37 L(15,7,16,1,-2) 182.654 estimate D2E/DX2 ! ! A38 L(15,8,17,2,-2) 182.6401 estimate D2E/DX2 ! ! A39 L(7,15,19,8,-2) 181.0167 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.9965 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,16) 177.3478 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -0.0004 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,16) -2.6491 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -179.9881 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 177.364 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 0.0188 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -2.6291 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,18) 179.1053 estimate D2E/DX2 ! ! D39 D(13,7,15,8) -179.9938 estimate D2E/DX2 ! ! D40 D(13,7,15,18) -0.8893 estimate D2E/DX2 ! ! D41 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D42 D(2,8,15,18) -177.2628 estimate D2E/DX2 ! ! D43 D(2,8,15,19) 178.9803 estimate D2E/DX2 ! ! D44 D(14,8,15,7) 179.9889 estimate D2E/DX2 ! ! D45 D(14,8,15,18) 2.7292 estimate D2E/DX2 ! ! D46 D(14,8,15,19) -1.0278 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.523446 -1.089591 0.054180 2 6 0 -2.077667 -1.089591 0.054180 3 6 0 -1.378979 0.100849 0.054180 4 6 0 -2.105474 1.303337 0.054310 5 6 0 -3.495437 1.303336 0.054427 6 6 0 -4.221987 0.100871 0.054432 7 6 0 -3.950450 -2.483310 0.053950 8 6 0 -1.650690 -2.483150 0.054037 9 1 0 -0.280192 0.117382 0.054033 10 1 0 -1.559507 2.258579 0.054330 11 1 0 -4.041442 2.258545 0.054665 12 1 0 -5.320749 0.117573 0.054634 13 1 0 -4.986579 -2.813754 0.053950 14 1 0 -0.614678 -2.813933 0.054189 15 16 0 -2.800825 -3.294790 0.053858 16 1 0 -4.903772 -1.533970 0.109213 17 1 0 -0.552822 -1.703821 -0.004721 18 8 0 -3.725832 -4.580679 0.078367 19 8 0 -1.486684 -4.708068 0.019733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.261304 3.381495 4.637854 5.025058 4.378805 14 H 3.381462 2.261347 3.013322 4.378857 5.025005 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 H 1.451138 2.861359 3.885850 3.985449 3.168078 17 H 3.034032 1.644962 1.985658 3.384851 4.207787 18 O 3.497033 3.860665 5.236890 6.103097 5.888573 19 O 4.152464 3.666582 4.810246 6.043268 6.338238 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 3.013244 1.087546 3.352231 5.544514 6.121551 14 H 4.637754 3.352117 1.087538 2.950337 5.159756 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 H 1.772156 1.346523 3.389179 4.909940 5.056733 17 H 4.089399 3.486390 1.347634 1.842434 4.088706 18 O 4.707829 2.109504 2.950667 5.826217 7.174190 19 O 5.532538 3.319767 2.231218 4.974110 6.967113 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.159603 2.950313 0.000000 14 H 6.121499 5.544442 4.371901 0.000000 15 S 5.690225 4.241962 2.238061 2.238406 0.000000 16 H 3.889699 1.704243 1.283650 4.476345 2.743345 17 H 5.279616 5.104324 4.570951 1.113393 2.754656 18 O 6.846544 4.961642 2.170738 3.577885 1.584219 19 O 7.420357 6.163447 3.979806 2.085505 1.930151 16 17 18 19 16 H 0.000000 17 H 4.355754 0.000000 18 O 3.266639 4.283831 0.000000 19 O 4.664696 3.146139 2.243535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724864 -0.732674 0.004932 2 6 0 0.669659 0.712012 -0.005601 3 6 0 1.832552 1.455633 -0.009997 4 6 0 3.061903 0.775608 -0.004133 5 6 0 3.114976 -0.613305 0.005877 6 6 0 1.941130 -1.385227 0.010464 7 6 0 -0.651534 -1.212578 0.007460 8 6 0 -0.739187 1.085449 -0.009381 9 1 0 1.807118 2.554222 -0.017845 10 1 0 3.995601 1.357642 -0.007573 11 1 0 4.090336 -1.122421 0.010174 12 1 0 1.999775 -2.482522 0.018277 13 1 0 -0.942174 -2.260543 0.014816 14 1 0 -1.109287 2.108045 -0.017274 15 16 0 -1.506319 -0.094810 -0.001296 16 1 0 0.333562 -2.129327 -0.040302 17 1 0 -0.002398 2.212675 0.041831 18 8 0 -2.755929 -1.068403 -0.019816 19 8 0 -2.968773 1.164613 0.022429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8107436 0.7070806 0.5649890 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.369794048219 -1.384553249119 0.009320687074 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.265472241301 1.345508142242 -0.010584080759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.463021840332 2.750748549010 -0.018891251412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.786158139135 1.465686620700 -0.007809589119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.886450781927 -1.158979214186 0.011105638568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.668204228071 -2.617699241242 0.019773697926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.231220949480 -2.291440027962 0.014098032855 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.396860437086 2.051202211290 -0.017728147055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.414957438256 4.826780826876 -0.033722801747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.550592006538 2.565570705258 -0.014311184992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.729615154181 -2.121068891559 0.019225785658 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.779026139819 -4.691286627359 0.034537601186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.780450949047 -4.271807039077 0.027998750694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.096247999335 3.983628066531 -0.032643242568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.846529687090 -0.179165644835 -0.002449939537 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H16 Shell 16 S 6 bf 48 - 48 0.630340393945 -4.023844817623 -0.076158963125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -0.004531070553 4.181349970366 0.079049743902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.207950395809 -2.018988873121 -0.037446230269 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.610167788549 2.200799545564 0.042385407159 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7554937661 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) = 0.537637409479 A.U. after 24 cycles NFock= 23 Conv=0.75D-08 -V/T= 1.0158 ********************************************************************** 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 -- -1.28956 -1.15428 -1.12166 -1.01750 -0.97996 Alpha occ. eigenvalues -- -0.89737 -0.87704 -0.82585 -0.77644 -0.70557 Alpha occ. eigenvalues -- -0.67960 -0.64908 -0.62442 -0.61739 -0.60133 Alpha occ. eigenvalues -- -0.59986 -0.58228 -0.52438 -0.51490 -0.50807 Alpha occ. eigenvalues -- -0.47424 -0.45862 -0.40851 -0.40022 -0.32468 Alpha occ. eigenvalues -- -0.32324 -0.26719 -0.23591 -0.21859 Alpha virt. eigenvalues -- -0.06647 -0.05487 -0.01325 -0.00738 0.02409 Alpha virt. eigenvalues -- 0.03845 0.05192 0.08395 0.08725 0.08920 Alpha virt. eigenvalues -- 0.09181 0.10102 0.10998 0.12082 0.12748 Alpha virt. eigenvalues -- 0.13613 0.13924 0.14441 0.15151 0.16085 Alpha virt. eigenvalues -- 0.16637 0.22352 0.25451 0.38733 0.39340 Alpha virt. eigenvalues -- 0.39965 0.41244 0.43158 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.28956 -1.15428 -1.12166 -1.01750 -0.97996 1 1 C 1S 0.38826 0.23935 -0.25207 -0.26430 0.06952 2 1PX -0.10819 0.21243 0.01609 -0.04935 -0.14270 3 1PY 0.04910 -0.01709 0.23277 0.01967 0.01612 4 1PZ -0.00150 -0.00042 0.00088 0.00070 -0.00135 5 2 C 1S 0.34985 0.15719 0.33866 -0.22666 0.11975 6 1PX -0.10044 0.20458 -0.00334 0.04299 0.20939 7 1PY -0.08333 -0.02474 0.18528 0.00936 0.03081 8 1PZ 0.00092 0.00025 0.00056 -0.00070 -0.00068 9 3 C 1S 0.11386 0.30821 0.33911 0.06568 0.39770 10 1PX -0.06115 0.04326 -0.08722 0.20586 0.02097 11 1PY -0.05033 -0.12223 -0.02640 -0.03302 -0.01336 12 1PZ 0.00059 0.00100 0.00109 0.00003 0.00009 13 4 C 1S 0.05063 0.36028 0.14823 0.41206 0.11763 14 1PX -0.03740 -0.10168 -0.07107 0.02475 -0.12318 15 1PY -0.01406 -0.08160 0.04445 -0.07343 0.20833 16 1PZ 0.00010 0.00051 -0.00016 0.00052 -0.00159 17 5 C 1S 0.05620 0.38449 -0.01639 0.32243 -0.36521 18 1PX -0.04317 -0.12345 0.03569 0.05436 0.04526 19 1PY 0.00640 0.05437 0.08041 0.14127 0.13321 20 1PZ -0.00018 -0.00064 -0.00029 -0.00092 -0.00089 21 6 C 1S 0.14640 0.39942 -0.25580 -0.10618 -0.32220 22 1PX -0.08110 0.00515 0.10967 0.19249 -0.17086 23 1PY 0.04294 0.12319 0.03574 0.04370 -0.02695 24 1PZ -0.00097 -0.00144 0.00119 0.00048 -0.00026 25 7 C 1S 0.40326 -0.12090 -0.31628 0.13547 0.24507 26 1PX 0.04691 0.11562 -0.08258 -0.25582 0.01848 27 1PY 0.15354 -0.09982 0.07353 0.09515 -0.06066 28 1PZ -0.00241 0.00018 0.00226 -0.00028 -0.00118 29 8 C 1S 0.36657 -0.17932 0.33669 -0.06244 -0.32219 30 1PX 0.04938 0.06813 0.09641 -0.16247 0.09402 31 1PY -0.15437 0.08544 0.06541 -0.11162 0.01350 32 1PZ 0.00188 -0.00054 0.00214 -0.00077 -0.00108 33 9 H 1S 0.03586 0.08384 0.14730 0.01056 0.16979 34 10 H 1S 0.00793 0.10372 0.05017 0.17466 0.05454 35 11 H 1S 0.00967 0.11241 -0.01034 0.13544 -0.17285 36 12 H 1S 0.05214 0.12700 -0.13452 -0.06360 -0.13614 37 13 H 1S 0.11912 -0.02035 -0.17076 0.04778 0.13893 38 14 H 1S 0.10421 -0.05306 0.17838 -0.05758 -0.15889 39 15 S 1S 0.41826 -0.28180 -0.00796 0.35535 -0.08992 40 1PX 0.19796 -0.05160 0.01857 -0.06896 -0.02616 41 1PY -0.00976 -0.00030 0.18356 -0.13402 -0.22789 42 1PZ -0.00016 0.00025 0.00000 -0.00077 0.00044 43 1D 0 -0.03383 0.02033 0.00113 -0.02350 0.00386 44 1D+1 0.00008 -0.00011 -0.00017 0.00045 0.00033 45 1D-1 -0.00030 0.00023 -0.00008 -0.00003 0.00021 46 1D+2 -0.00029 0.00887 -0.00206 -0.01436 0.00967 47 1D-2 0.00171 -0.00701 0.03059 0.00256 -0.03484 48 16 H 1S 0.15521 0.06934 -0.23951 -0.09747 0.09406 49 17 H 1S 0.11247 -0.00763 0.22353 -0.10848 -0.06815 50 18 O 1S 0.03337 -0.06521 -0.07165 0.26836 0.09837 51 1PX 0.06486 -0.06344 -0.04790 0.15577 0.04491 52 1PY 0.02490 -0.03491 -0.00469 0.08652 -0.00913 53 1PZ 0.00063 -0.00081 -0.00060 0.00221 0.00063 54 19 O 1S 0.00773 -0.02234 0.02673 0.03664 -0.06780 55 1PX 0.02992 -0.03340 0.02844 0.03496 -0.05984 56 1PY -0.01148 0.01816 0.00020 -0.04181 0.01248 57 1PZ -0.00032 0.00048 -0.00036 -0.00070 0.00087 6 7 8 9 10 O O O O O Eigenvalues -- -0.89737 -0.87704 -0.82585 -0.77644 -0.70557 1 1 C 1S -0.13632 0.13061 -0.15324 0.20539 -0.01296 2 1PX 0.19137 0.12339 -0.20242 0.05172 0.02667 3 1PY -0.15104 0.34212 0.06686 -0.00110 -0.00776 4 1PZ 0.00072 0.00036 -0.00064 -0.00143 -0.00134 5 2 C 1S -0.00247 0.27455 0.19848 0.06031 -0.01865 6 1PX 0.11443 0.11498 -0.06948 -0.10893 0.28447 7 1PY 0.24685 -0.22642 0.15563 -0.09044 0.02709 8 1PZ -0.00042 0.00061 0.00029 0.00157 -0.00016 9 3 C 1S 0.20325 -0.08601 -0.09474 -0.25641 0.03699 10 1PX -0.15272 -0.16000 -0.26002 0.01746 -0.16633 11 1PY 0.09690 -0.16025 0.00619 -0.10765 -0.18767 12 1PZ 0.00010 0.00026 0.00057 0.00124 0.00103 13 4 C 1S -0.24575 -0.22882 -0.13851 0.16412 -0.13548 14 1PX -0.10871 -0.07395 0.10150 0.16361 -0.18143 15 1PY 0.07996 -0.09431 -0.22389 -0.11007 -0.23894 16 1PZ -0.00051 0.00050 0.00185 0.00103 0.00141 17 5 C 1S -0.07986 0.00174 0.31669 -0.03893 0.09721 18 1PX -0.11799 -0.09392 0.13948 0.08498 -0.05789 19 1PY -0.20440 -0.07123 -0.07733 0.25744 0.08471 20 1PZ 0.00127 0.00078 0.00060 -0.00189 -0.00094 21 6 C 1S 0.29406 0.00964 -0.12689 -0.15286 -0.16383 22 1PX 0.01414 0.04866 0.25966 -0.24236 0.01568 23 1PY -0.10132 0.17065 -0.00973 0.12193 0.24393 24 1PZ 0.00006 0.00055 0.00034 -0.00171 -0.00237 25 7 C 1S -0.02089 -0.17561 0.24905 -0.10883 0.13554 26 1PX -0.18710 -0.13505 -0.04732 0.13865 -0.01428 27 1PY -0.11642 0.23057 -0.12133 -0.15558 -0.22022 28 1PZ -0.00087 0.00161 -0.00036 -0.00135 0.00068 29 8 C 1S 0.04082 -0.22357 -0.09426 0.11223 -0.02369 30 1PX -0.02845 0.07103 0.32672 0.08529 -0.28069 31 1PY 0.17290 -0.20694 0.16137 0.25683 0.08246 32 1PZ 0.00067 -0.00156 0.00115 0.00043 0.00025 33 9 H 1S 0.15000 -0.13518 -0.03492 -0.17767 -0.10091 34 10 H 1S -0.13535 -0.16538 -0.07992 0.12150 -0.24219 35 11 H 1S -0.04058 -0.02877 0.23323 -0.04445 -0.01243 36 12 H 1S 0.19193 -0.09716 -0.03760 -0.15367 -0.23453 37 13 H 1S 0.08127 -0.18178 0.18662 0.01576 0.18993 38 14 H 1S 0.12273 -0.23144 -0.01904 0.18578 0.09971 39 15 S 1S 0.14476 0.08462 -0.19727 -0.11751 0.07092 40 1PX -0.22671 -0.07012 0.05161 -0.22155 -0.07149 41 1PY -0.10827 -0.11640 -0.23896 -0.01311 0.11630 42 1PZ -0.00182 -0.00085 0.00118 -0.00290 0.00253 43 1D 0 -0.01363 -0.00562 0.00647 -0.00511 0.00055 44 1D+1 0.00056 0.00045 0.00035 0.00044 -0.00045 45 1D-1 0.00062 0.00019 0.00014 0.00096 -0.00019 46 1D+2 -0.01510 0.02401 0.00771 0.01350 -0.03305 47 1D-2 0.02789 0.01232 -0.03344 0.04491 -0.02760 48 16 H 1S 0.04612 -0.23866 0.05448 0.06908 0.08236 49 17 H 1S 0.15088 -0.18905 0.12465 0.15199 -0.01468 50 18 O 1S 0.45008 0.25728 0.03512 0.51055 -0.24373 51 1PX 0.15062 0.07600 0.01753 0.03302 0.00218 52 1PY 0.09812 0.06379 -0.06831 0.05881 0.01171 53 1PZ 0.00222 0.00111 0.00026 0.00017 0.00096 54 19 O 1S 0.07600 -0.02600 -0.19863 0.09650 0.45900 55 1PX 0.04044 -0.02744 -0.10336 0.02016 0.10308 56 1PY -0.03860 -0.02793 0.05491 -0.01086 -0.03526 57 1PZ -0.00095 0.00018 0.00182 -0.00076 -0.00130 11 12 13 14 15 O O O O O Eigenvalues -- -0.67960 -0.64908 -0.62442 -0.61739 -0.60133 1 1 C 1S 0.09610 0.22314 -0.03628 0.06030 0.02444 2 1PX -0.22984 -0.06189 -0.23674 0.13852 -0.24269 3 1PY 0.01592 -0.05852 0.22156 0.06599 -0.04260 4 1PZ -0.00393 0.00766 0.00521 0.05004 0.13670 5 2 C 1S 0.08328 -0.25118 -0.01847 0.01558 -0.04330 6 1PX 0.00544 0.01408 -0.18690 -0.01626 0.26531 7 1PY -0.03188 -0.09141 -0.22002 -0.01368 0.02126 8 1PZ -0.00298 0.00742 0.00741 0.04598 0.12670 9 3 C 1S 0.11024 0.10465 -0.02651 -0.10541 0.02129 10 1PX -0.10154 0.07515 0.38342 -0.06390 -0.03838 11 1PY 0.19744 0.36602 -0.09627 0.11181 -0.33128 12 1PZ -0.00303 0.00181 0.00440 0.02756 0.08690 13 4 C 1S -0.06763 -0.15275 0.03631 0.05183 0.02488 14 1PX 0.15096 -0.06555 -0.27501 0.26418 -0.14500 15 1PY 0.06202 -0.01973 0.23109 0.07907 -0.07352 16 1PZ -0.00117 0.00248 0.00049 0.01800 0.05946 17 5 C 1S 0.10916 0.14911 -0.02706 -0.06995 -0.02136 18 1PX 0.31291 -0.01847 -0.29789 -0.00861 0.12841 19 1PY -0.15619 -0.10997 -0.22505 0.01412 0.04366 20 1PZ 0.00043 0.00326 0.00384 0.01912 0.06102 21 6 C 1S -0.08148 -0.08058 0.02928 0.10928 -0.02473 22 1PX 0.05141 0.01659 0.39506 -0.09639 0.01140 23 1PY -0.19425 0.37359 0.01627 0.02275 -0.33144 24 1PZ -0.00056 0.00246 0.00468 0.03149 0.09503 25 7 C 1S -0.08728 0.03825 0.09079 0.12175 0.03315 26 1PX 0.30666 0.15297 0.08885 -0.30406 0.16076 27 1PY 0.03118 0.26676 -0.05897 0.28957 0.35942 28 1PZ -0.00337 0.00570 0.00640 0.04597 0.11431 29 8 C 1S -0.09353 -0.03551 0.02723 -0.17365 -0.06534 30 1PX -0.01726 -0.13667 0.12293 0.17492 -0.18650 31 1PY -0.16602 0.23154 0.15281 0.30563 0.28492 32 1PZ -0.00214 0.00581 0.00590 0.04338 0.10712 33 9 H 1S 0.18224 0.31076 -0.08089 0.03204 -0.22184 34 10 H 1S 0.07267 -0.12000 -0.05754 0.21018 -0.10193 35 11 H 1S 0.27951 0.09739 -0.12292 -0.04511 0.05544 36 12 H 1S 0.09398 -0.30774 0.02562 0.02902 0.22639 37 13 H 1S -0.10715 -0.17023 0.06700 -0.06357 -0.22892 38 14 H 1S -0.13195 0.15768 0.08700 0.07638 0.18356 39 15 S 1S -0.01376 -0.01570 -0.14845 0.01193 0.01878 40 1PX -0.12196 0.02168 -0.01703 0.00802 0.00608 41 1PY 0.13308 -0.05740 -0.03331 -0.24383 -0.04853 42 1PZ -0.00172 0.00340 0.00477 0.03411 0.07272 43 1D 0 -0.00217 0.00007 -0.00063 0.00416 0.00066 44 1D+1 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0.00000 0.00000 0.00609 44 1D+1 0.00000 0.00000 0.00000 0.03067 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03387 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02992 47 1D-2 0.00000 0.17940 48 16 H 1S 0.00000 0.00000 0.44432 49 17 H 1S 0.00000 0.00000 0.00000 0.52278 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.92829 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.61404 52 1PY 0.00000 1.72155 53 1PZ 0.00000 0.00000 1.76206 54 19 O 1S 0.00000 0.00000 0.00000 1.98142 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64653 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.65735 57 1PZ 0.00000 1.89824 Gross orbital populations: 1 1 1 C 1S 1.05739 2 1PX 0.90390 3 1PY 0.97671 4 1PZ 1.06418 5 2 C 1S 1.08230 6 1PX 0.92475 7 1PY 0.94154 8 1PZ 0.98443 9 3 C 1S 1.10112 10 1PX 0.99313 11 1PY 1.07280 12 1PZ 1.08885 13 4 C 1S 1.10475 14 1PX 1.02617 15 1PY 0.99157 16 1PZ 0.96086 17 5 C 1S 1.10145 18 1PX 1.02735 19 1PY 0.98415 20 1PZ 0.98572 21 6 C 1S 1.09564 22 1PX 0.99232 23 1PY 1.07174 24 1PZ 1.10447 25 7 C 1S 1.11441 26 1PX 1.07653 27 1PY 1.21319 28 1PZ 1.78104 29 8 C 1S 1.09123 30 1PX 1.08155 31 1PY 1.13122 32 1PZ 1.75552 33 9 H 1S 0.83649 34 10 H 1S 0.83637 35 11 H 1S 0.83524 36 12 H 1S 0.83841 37 13 H 1S 0.67654 38 14 H 1S 0.65787 39 15 S 1S 1.08634 40 1PX 0.68059 41 1PY 0.66603 42 1PZ 0.54763 43 1D 0 0.00609 44 1D+1 0.03067 45 1D-1 0.03387 46 1D+2 0.02992 47 1D-2 0.17940 48 16 H 1S 0.44432 49 17 H 1S 0.52278 50 18 O 1S 1.92829 51 1PX 1.61404 52 1PY 1.72155 53 1PZ 1.76206 54 19 O 1S 1.98142 55 1PX 1.64653 56 1PY 1.65735 57 1PZ 1.89824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.002178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.933006 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.255890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.098668 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264169 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 5.185174 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.059522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836370 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835240 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.676541 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.657869 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.260547 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.444320 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.522779 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.025934 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 7.183540 Mulliken charges: 1 1 C -0.002178 2 C 0.066994 3 C -0.255890 4 C -0.083354 5 C -0.098668 6 C -0.264169 7 C -1.185174 8 C -1.059522 9 H 0.163509 10 H 0.163630 11 H 0.164760 12 H 0.161592 13 H 0.323459 14 H 0.342131 15 S 2.739453 16 H 0.555680 17 H 0.477221 18 O -1.025934 19 O -1.183540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002178 2 C 0.066994 3 C -0.092381 4 C 0.080277 5 C 0.066092 6 C -0.102577 7 C -0.306036 8 C -0.240170 15 S 2.739453 18 O -1.025934 19 O -1.183540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.5450 Y= -1.4228 Z= -0.0452 Tot= 18.5995 N-N= 3.437554937661D+02 E-N=-6.151214010547D+02 KE=-3.399880435740D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.289561 -1.203078 2 O -1.154277 -1.076166 3 O -1.121660 -1.069151 4 O -1.017501 -0.932369 5 O -0.979958 -0.927828 6 O -0.897374 -0.817972 7 O -0.877042 -0.807969 8 O -0.825850 -0.746698 9 O -0.776440 -0.706372 10 O -0.705568 -0.660932 11 O -0.679595 -0.642570 12 O -0.649083 -0.597079 13 O -0.624424 -0.515282 14 O -0.617392 -0.557505 15 O -0.601326 -0.517101 16 O -0.599861 -0.518757 17 O -0.582278 -0.510914 18 O -0.524383 -0.452008 19 O -0.514901 -0.440535 20 O -0.508068 -0.444362 21 O -0.474235 -0.412813 22 O -0.458624 -0.415903 23 O -0.408511 -0.366388 24 O -0.400215 -0.372248 25 O -0.324684 -0.275668 26 O -0.323243 -0.290178 27 O -0.267195 -0.247003 28 O -0.235911 -0.242574 29 O -0.218593 -0.231981 30 V -0.066474 -0.280130 31 V -0.054872 -0.279392 32 V -0.013246 -0.350106 33 V -0.007378 -0.346602 34 V 0.024095 -0.238788 35 V 0.038450 -0.209353 36 V 0.051922 -0.216480 37 V 0.083954 -0.217834 38 V 0.087245 -0.235535 39 V 0.089197 -0.193908 40 V 0.091813 -0.160227 41 V 0.101018 -0.175925 42 V 0.109976 -0.200035 43 V 0.120821 -0.190965 44 V 0.127478 -0.254953 45 V 0.136132 -0.253602 46 V 0.139242 -0.246513 47 V 0.144407 -0.275681 48 V 0.151514 -0.208173 49 V 0.160846 -0.240698 50 V 0.166371 -0.217581 51 V 0.223522 -0.077469 52 V 0.254506 -0.049340 53 V 0.387330 -0.129834 54 V 0.393397 -0.129142 55 V 0.399646 -0.116132 56 V 0.412444 -0.074414 57 V 0.431581 -0.114448 Total kinetic energy from orbitals=-3.399880435740D+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 0.058488573 0.063401048 -0.003420500 2 6 -0.044965736 0.054536551 0.003240393 3 6 0.003689452 0.014801275 0.000161597 4 6 0.004155133 0.006195126 -0.000068000 5 6 -0.004665066 0.007415490 0.000135591 6 6 -0.003317833 0.029634724 -0.000651842 7 6 -0.182360905 0.201463451 0.000437629 8 6 0.148698017 0.198510718 -0.001016247 9 1 -0.003064916 0.001503399 0.000091848 10 1 -0.001675500 -0.003232796 0.000002346 11 1 0.001589942 -0.003505708 -0.000013500 12 1 0.000917540 0.002631268 -0.000187381 13 1 -0.031364514 -0.019582356 -0.001434757 14 1 0.052356856 -0.039665933 0.001629932 15 16 0.046907205 -0.572973674 -0.001366562 16 1 -0.041673856 -0.045195784 0.003519015 17 1 0.025764168 -0.046071154 -0.002537412 18 8 0.010251934 0.043080699 0.001160854 19 8 -0.039730492 0.107053656 0.000316996 ------------------------------------------------------------------- Cartesian Forces: Max 0.572973674 RMS 0.094302303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.270170587 RMS 0.045036858 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00937 0.00944 0.01646 0.01658 0.01856 Eigenvalues --- 0.02085 0.02128 0.02134 0.02188 0.02224 Eigenvalues --- 0.02240 0.02914 0.03447 0.03981 0.04609 Eigenvalues --- 0.05562 0.09414 0.09689 0.14071 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16404 0.16451 0.18059 0.22000 0.22436 Eigenvalues --- 0.22728 0.22915 0.24600 0.24981 0.33654 Eigenvalues --- 0.33655 0.33803 0.33805 0.34026 0.34911 Eigenvalues --- 0.35098 0.35099 0.37281 0.42014 0.43651 Eigenvalues --- 0.46211 0.47670 0.48699 0.54395 1.05271 Eigenvalues --- 1.11340 RFO step: Lambda=-2.58876173D-01 EMin= 9.36684476D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04473086 RMS(Int)= 0.00117246 Iteration 2 RMS(Cart)= 0.00128454 RMS(Int)= 0.00011587 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00011586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.04246 0.00000 0.00757 0.00719 2.73931 R2 2.60834 0.03597 0.00000 0.02144 0.02143 2.62977 R3 2.75459 0.12008 0.00000 0.08258 0.08250 2.83708 R4 2.60845 0.02142 0.00000 0.01210 0.01209 2.62054 R5 2.75428 0.09534 0.00000 0.06109 0.06095 2.81524 R6 2.65490 -0.00081 0.00000 0.00006 0.00007 2.65497 R7 2.07664 -0.00304 0.00000 -0.00233 -0.00233 2.07431 R8 2.62665 -0.00518 0.00000 -0.00170 -0.00168 2.62497 R9 2.07919 -0.00364 0.00000 -0.00280 -0.00280 2.07639 R10 2.65491 -0.00153 0.00000 0.00006 0.00008 2.65499 R11 2.07917 -0.00383 0.00000 -0.00295 -0.00295 2.07622 R12 2.07660 -0.00088 0.00000 -0.00067 -0.00067 2.07593 R13 2.05516 0.03583 0.00000 0.02689 0.02689 2.08206 R14 2.65917 0.27017 0.00000 0.09408 0.09439 2.75356 R15 2.54456 -0.00222 0.00000 -0.00239 -0.00239 2.54216 R16 2.05515 0.06194 0.00000 0.04649 0.04649 2.10163 R17 2.66013 0.22918 0.00000 0.08026 0.08054 2.74068 R18 2.54666 -0.00554 0.00000 -0.00600 -0.00600 2.54066 R19 2.99374 -0.04094 0.00000 -0.02334 -0.02334 2.97040 R20 3.64746 -0.10544 0.00000 -0.10981 -0.10981 3.53764 A1 2.10144 -0.01877 0.00000 -0.01017 -0.01006 2.09138 A2 1.86809 0.03356 0.00000 0.00395 0.00358 1.87168 A3 2.31365 -0.01479 0.00000 0.00622 0.00648 2.32013 A4 2.10154 -0.01358 0.00000 -0.00411 -0.00399 2.09755 A5 1.86811 0.04131 0.00000 0.00709 0.00667 1.87478 A6 2.31354 -0.02773 0.00000 -0.00298 -0.00269 2.31085 A7 2.06738 0.01568 0.00000 0.00832 0.00824 2.07562 A8 2.11658 -0.00623 0.00000 -0.00240 -0.00236 2.11422 A9 2.09922 -0.00945 0.00000 -0.00592 -0.00588 2.09334 A10 2.11427 0.00168 0.00000 -0.00113 -0.00118 2.11309 A11 2.07888 -0.00100 0.00000 0.00040 0.00042 2.07930 A12 2.09003 -0.00069 0.00000 0.00074 0.00076 2.09079 A13 2.11431 0.00057 0.00000 -0.00148 -0.00152 2.11279 A14 2.09008 0.00009 0.00000 0.00115 0.00117 2.09125 A15 2.07880 -0.00066 0.00000 0.00033 0.00035 2.07915 A16 2.06743 0.01441 0.00000 0.00857 0.00850 2.07593 A17 2.11664 -0.00446 0.00000 -0.00129 -0.00125 2.11539 A18 2.09911 -0.00995 0.00000 -0.00729 -0.00725 2.09186 A19 2.17682 0.03233 0.00000 0.02807 0.02797 2.20479 A20 1.88815 -0.01157 0.00000 0.00967 0.00986 1.89801 A21 1.08523 0.06685 0.00000 0.07368 0.07359 1.15882 A22 2.21822 -0.02076 0.00000 -0.03774 -0.03783 2.18038 A23 1.09247 -0.03437 0.00000 -0.04537 -0.04536 1.04711 A24 2.17716 0.03087 0.00000 0.03011 0.03004 2.20720 A25 1.88802 0.00531 0.00000 0.02082 0.02095 1.90897 A26 1.25112 0.05315 0.00000 0.06233 0.06227 1.31339 A27 2.21800 -0.03618 0.00000 -0.05093 -0.05099 2.16701 A28 0.92709 -0.02215 0.00000 -0.03199 -0.03198 0.89510 A29 1.91241 -0.06861 0.00000 -0.04153 -0.04107 1.87134 A30 1.56185 0.03547 0.00000 0.02691 0.02668 1.58854 A31 2.80858 0.03315 0.00000 0.01460 0.01437 2.82295 A32 1.43629 -0.01934 0.00000 -0.04287 -0.04310 1.39319 A33 1.37300 0.05247 0.00000 0.05751 0.05751 1.43050 A34 2.97338 0.05528 0.00000 0.08335 0.08345 3.05683 A35 3.13914 0.05846 0.00000 0.08315 0.08322 3.22236 A36 3.34870 -0.08795 0.00000 -0.08440 -0.08417 3.26452 A37 3.18791 0.00213 0.00000 0.00374 0.00374 3.19165 A38 3.18767 0.00198 0.00000 0.00362 0.00361 3.19128 A39 3.15934 0.00141 0.00000 0.00196 0.00197 3.16131 D1 -0.00021 0.00001 0.00000 -0.00010 -0.00009 -0.00031 D2 3.14148 0.00012 0.00000 0.00012 0.00013 -3.14157 D3 3.14143 -0.00012 0.00000 -0.00019 -0.00018 3.14125 D4 -0.00006 -0.00001 0.00000 0.00004 0.00004 -0.00002 D5 0.00021 -0.00007 0.00000 -0.00003 -0.00003 0.00018 D6 -3.14138 -0.00014 0.00000 -0.00016 -0.00016 -3.14154 D7 -3.14144 0.00010 0.00000 0.00009 0.00008 -3.14136 D8 0.00015 0.00003 0.00000 -0.00005 -0.00005 0.00010 D9 3.14153 0.00119 0.00000 0.00158 0.00162 -3.14004 D10 0.00003 0.00005 0.00000 -0.00007 -0.00007 -0.00004 D11 3.09530 -0.00209 0.00000 -0.00381 -0.00381 3.09149 D12 -0.00001 0.00104 0.00000 0.00148 0.00151 0.00151 D13 -3.14151 -0.00010 0.00000 -0.00017 -0.00018 3.14150 D14 -0.04624 -0.00224 0.00000 -0.00391 -0.00392 -0.05015 D15 0.00011 0.00006 0.00000 0.00015 0.00015 0.00025 D16 -3.14144 0.00000 0.00000 0.00005 0.00004 -3.14139 D17 3.14156 -0.00008 0.00000 -0.00014 -0.00014 3.14143 D18 0.00002 -0.00014 0.00000 -0.00024 -0.00024 -0.00022 D19 -3.14138 0.00072 0.00000 0.00104 0.00107 -3.14031 D20 0.00007 -0.00003 0.00000 0.00001 0.00001 0.00008 D21 3.09559 -0.00201 0.00000 -0.00361 -0.00361 3.09198 D22 0.00033 0.00084 0.00000 0.00130 0.00133 0.00166 D23 -3.14140 0.00010 0.00000 0.00027 0.00027 -3.14113 D24 -0.04589 -0.00188 0.00000 -0.00334 -0.00335 -0.04923 D25 -0.00001 -0.00005 0.00000 -0.00008 -0.00008 -0.00008 D26 3.14157 -0.00003 0.00000 -0.00006 -0.00006 3.14151 D27 3.14153 0.00000 0.00000 0.00003 0.00002 3.14156 D28 -0.00007 0.00002 0.00000 0.00004 0.00004 -0.00003 D29 0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 D30 3.14145 0.00006 0.00000 0.00007 0.00007 3.14152 D31 -3.14157 -0.00004 0.00000 -0.00007 -0.00007 3.14155 D32 -0.00013 0.00004 0.00000 0.00006 0.00005 -0.00008 D33 -0.00011 0.00008 0.00000 0.00010 0.00010 -0.00001 D34 3.14148 0.00015 0.00000 0.00023 0.00023 -3.14148 D35 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D36 0.00004 0.00007 0.00000 0.00011 0.00011 0.00015 D37 0.00001 -0.00007 0.00000 0.00008 0.00007 0.00009 D38 3.12598 0.00098 0.00000 0.00025 0.00025 3.12623 D39 -3.14148 -0.00125 0.00000 -0.00162 -0.00159 3.14011 D40 -0.01552 -0.00020 0.00000 -0.00145 -0.00141 -0.01693 D41 -0.00005 0.00006 0.00000 -0.00006 -0.00005 -0.00010 D42 -3.09382 0.00145 0.00000 0.00146 0.00145 -3.09236 D43 3.12379 -0.00134 0.00000 -0.00201 -0.00202 3.12178 D44 3.14140 -0.00070 0.00000 -0.00111 -0.00108 3.14032 D45 0.04763 0.00069 0.00000 0.00041 0.00043 0.04806 D46 -0.01794 -0.00211 0.00000 -0.00307 -0.00305 -0.02099 Item Value Threshold Converged? Maximum Force 0.270171 0.000450 NO RMS Force 0.045037 0.000300 NO Maximum Displacement 0.173060 0.001800 NO RMS Displacement 0.044488 0.001200 NO Predicted change in Energy=-1.029759D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.532272 -1.065438 0.054189 2 6 0 -2.082700 -1.070495 0.054664 3 6 0 -1.381366 0.125812 0.054494 4 6 0 -2.098543 1.333924 0.054167 5 6 0 -3.487586 1.343051 0.053913 6 6 0 -4.220222 0.144237 0.053928 7 6 0 -3.982203 -2.497752 0.054023 8 6 0 -1.641738 -2.493497 0.054821 9 1 0 -0.283785 0.140277 0.054659 10 1 0 -1.546333 2.283860 0.054108 11 1 0 -4.027656 2.299839 0.053728 12 1 0 -5.318340 0.174445 0.053614 13 1 0 -5.024662 -2.854384 0.052295 14 1 0 -0.591757 -2.860084 0.056314 15 16 0 -2.806167 -3.358069 0.054341 16 1 0 -4.995352 -1.614875 0.115435 17 1 0 -0.502652 -1.782198 -0.009292 18 8 0 -3.711481 -4.642830 0.078191 19 8 0 -1.442390 -4.640001 0.018358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449581 0.000000 3 C 2.458754 1.386730 0.000000 4 C 2.795088 2.404471 1.404947 0.000000 5 C 2.408904 2.792653 2.432659 1.389073 0.000000 6 C 1.391614 2.458572 2.838915 2.432463 1.404959 7 C 1.501319 2.375958 3.694244 4.269650 3.872520 8 C 2.369277 1.489759 2.632218 3.854585 4.257494 9 H 3.465028 2.168424 1.097677 2.172128 3.422135 10 H 3.893809 3.396967 2.164344 1.098778 2.157217 11 H 3.401543 3.891273 3.424798 2.157421 1.098689 12 H 2.174247 3.466878 3.937274 3.422204 2.171934 13 H 2.329712 3.440554 4.706929 5.109218 4.470019 14 H 3.444907 2.329279 3.088537 4.456469 5.104133 15 S 2.404867 2.399250 3.763972 4.745053 4.750248 16 H 1.564044 2.963711 4.011807 4.134086 3.320613 17 H 3.113900 1.734117 2.101597 3.501587 4.322153 18 O 3.581958 3.926202 5.307537 6.190617 5.990116 19 O 4.140820 3.626663 4.766340 6.009958 6.323053 6 7 8 9 10 6 C 0.000000 7 C 2.652689 0.000000 8 C 3.688661 2.340469 0.000000 9 H 3.936439 4.542851 2.963242 0.000000 10 H 3.424568 5.366309 4.778309 2.487765 0.000000 11 H 2.164186 4.797806 5.354313 4.322069 2.481374 12 H 1.098533 2.987624 4.542611 5.034671 4.321766 13 H 3.104651 1.101776 3.402121 5.607488 6.204863 14 H 4.710808 3.409753 1.112137 3.016126 5.231766 15 S 3.776996 1.457122 1.450304 4.312869 5.780877 16 H 1.923300 1.345256 3.467330 5.028232 5.205730 17 H 4.187538 3.552928 1.344460 1.935950 4.198347 18 O 4.814086 2.162230 2.983960 5.884537 7.257236 19 O 5.532318 3.322823 2.156049 4.918814 6.924733 11 12 13 14 15 11 H 0.000000 12 H 2.486597 0.000000 13 H 5.249765 3.043033 0.000000 14 H 6.199210 5.616846 4.432911 0.000000 15 S 5.788260 4.334705 2.274956 2.269715 0.000000 16 H 4.033017 1.819288 1.241462 4.576646 2.799104 17 H 5.393760 5.198390 4.647790 1.083551 2.791702 18 O 6.949908 5.078261 2.218931 3.593236 1.571869 19 O 7.405823 6.180867 4.002781 1.973099 1.872040 16 17 18 19 16 H 0.000000 17 H 4.497544 0.000000 18 O 3.289107 4.299704 0.000000 19 O 4.667370 3.008472 2.269882 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749950 -0.743870 0.005028 2 6 0 0.691241 0.704479 -0.006165 3 6 0 1.860768 1.449600 -0.010585 4 6 0 3.094598 0.777661 -0.004357 5 6 0 3.155134 -0.610052 0.006170 6 6 0 1.984260 -1.386546 0.010975 7 6 0 -0.664727 -1.246503 0.007809 8 6 0 -0.747107 1.092446 -0.010288 9 1 0 1.834596 2.546934 -0.018857 10 1 0 4.023442 1.364644 -0.007908 11 1 0 4.131256 -1.114316 0.010822 12 1 0 2.055094 -2.482760 0.019421 13 1 0 -0.982530 -2.301409 0.017065 14 1 0 -1.152307 2.128097 -0.019725 15 16 0 -1.567985 -0.103156 -0.001630 16 1 0 0.255093 -2.226698 -0.045674 17 1 0 -0.078509 2.257525 0.045756 18 8 0 -2.818338 -1.055562 -0.019425 19 8 0 -2.899546 1.212459 0.023634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7588166 0.6915675 0.5529880 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 341.4692267057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000098 -0.000069 0.002304 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435353139961 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0129 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 0.041964019 0.031768395 -0.003190200 2 6 -0.038842375 0.023349246 0.002952698 3 6 0.002129468 0.004127348 0.000113632 4 6 0.004997077 0.003761473 -0.000059772 5 6 -0.005370882 0.004110470 0.000091025 6 6 -0.001473329 0.006757973 -0.000396955 7 6 -0.129547430 0.195061127 0.001482394 8 6 0.096528588 0.204411828 -0.001116805 9 1 -0.003617251 0.001053134 0.000092737 10 1 -0.001419263 -0.002905815 0.000003282 11 1 0.001354152 -0.003224383 -0.000007219 12 1 0.003151346 0.001472722 -0.000148869 13 1 -0.024993096 -0.013248145 -0.001894614 14 1 0.044994018 -0.037179536 0.001849118 15 16 0.050067598 -0.461496998 -0.001631858 16 1 -0.015050280 -0.047462855 0.002452993 17 1 0.010721229 -0.045802625 -0.002030886 18 8 0.011646759 0.045845774 0.001004027 19 8 -0.047240348 0.089600868 0.000435272 ------------------------------------------------------------------- Cartesian Forces: Max 0.461496998 RMS 0.078123495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.194906441 RMS 0.032974741 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-01 DEPred=-1.03D-01 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0039D-01 Trust test= 9.93D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08840014 RMS(Int)= 0.00619654 Iteration 2 RMS(Cart)= 0.00633750 RMS(Int)= 0.00066041 Iteration 3 RMS(Cart)= 0.00003375 RMS(Int)= 0.00066013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73931 0.01858 0.01437 0.00000 0.01224 2.75155 R2 2.62977 0.01011 0.04286 0.00000 0.04279 2.67256 R3 2.83708 0.05508 0.16499 0.00000 0.16449 3.00157 R4 2.62054 0.00764 0.02419 0.00000 0.02412 2.64466 R5 2.81524 0.04438 0.12191 0.00000 0.12119 2.93643 R6 2.65497 -0.00216 0.00014 0.00000 0.00021 2.65517 R7 2.07431 -0.00360 -0.00466 0.00000 -0.00466 2.06964 R8 2.62497 -0.00241 -0.00336 0.00000 -0.00323 2.62174 R9 2.07639 -0.00323 -0.00559 0.00000 -0.00559 2.07080 R10 2.65499 -0.00275 0.00015 0.00000 0.00022 2.65521 R11 2.07622 -0.00347 -0.00589 0.00000 -0.00589 2.07033 R12 2.07593 -0.00311 -0.00135 0.00000 -0.00135 2.07458 R13 2.08206 0.02794 0.05378 0.00000 0.05378 2.13584 R14 2.75356 0.19491 0.18878 0.00000 0.19043 2.94399 R15 2.54216 -0.01970 -0.00479 0.00000 -0.00479 2.53737 R16 2.10163 0.05474 0.09297 0.00000 0.09297 2.19460 R17 2.74068 0.17005 0.16108 0.00000 0.16255 2.90323 R18 2.54066 -0.01505 -0.01200 0.00000 -0.01200 2.52866 R19 2.97040 -0.04416 -0.04668 0.00000 -0.04668 2.92373 R20 3.53764 -0.09578 -0.21963 0.00000 -0.21963 3.31801 A1 2.09138 -0.00828 -0.02013 0.00000 -0.01952 2.07186 A2 1.87168 0.02717 0.00716 0.00000 0.00500 1.87667 A3 2.32013 -0.01889 0.01296 0.00000 0.01452 2.33465 A4 2.09755 -0.00756 -0.00797 0.00000 -0.00727 2.09028 A5 1.87478 0.02907 0.01335 0.00000 0.01099 1.88578 A6 2.31085 -0.02151 -0.00538 0.00000 -0.00372 2.30712 A7 2.07562 0.00877 0.01649 0.00000 0.01605 2.09167 A8 2.11422 -0.00325 -0.00473 0.00000 -0.00451 2.10971 A9 2.09334 -0.00553 -0.01176 0.00000 -0.01154 2.08180 A10 2.11309 -0.00068 -0.00235 0.00000 -0.00258 2.11051 A11 2.07930 0.00010 0.00084 0.00000 0.00095 2.08025 A12 2.09079 0.00058 0.00152 0.00000 0.00163 2.09242 A13 2.11279 -0.00091 -0.00304 0.00000 -0.00326 2.10953 A14 2.09125 0.00087 0.00234 0.00000 0.00245 2.09369 A15 2.07915 0.00003 0.00070 0.00000 0.00082 2.07996 A16 2.07593 0.00865 0.01700 0.00000 0.01658 2.09251 A17 2.11539 -0.00271 -0.00250 0.00000 -0.00229 2.11310 A18 2.09186 -0.00594 -0.01450 0.00000 -0.01429 2.07757 A19 2.20479 0.02002 0.05594 0.00000 0.05538 2.26017 A20 1.89801 -0.00415 0.01972 0.00000 0.02077 1.91878 A21 1.15882 0.04688 0.14718 0.00000 0.14669 1.30550 A22 2.18038 -0.01587 -0.07566 0.00000 -0.07616 2.10422 A23 1.04711 -0.02667 -0.09071 0.00000 -0.09065 0.95646 A24 2.20720 0.02732 0.06007 0.00000 0.05968 2.26688 A25 1.90897 0.00551 0.04191 0.00000 0.04265 1.95162 A26 1.31339 0.04507 0.12454 0.00000 0.12419 1.43758 A27 2.16701 -0.03283 -0.10198 0.00000 -0.10233 2.06468 A28 0.89510 -0.01759 -0.06397 0.00000 -0.06392 0.83118 A29 1.87134 -0.05760 -0.08214 0.00000 -0.07941 1.79193 A30 1.58854 0.02464 0.05337 0.00000 0.05201 1.64055 A31 2.82295 0.03296 0.02875 0.00000 0.02738 2.85033 A32 1.39319 -0.00865 -0.08621 0.00000 -0.08757 1.30561 A33 1.43050 0.04159 0.11502 0.00000 0.11501 1.54551 A34 3.05683 0.04273 0.16690 0.00000 0.16746 3.22428 A35 3.22236 0.05058 0.16645 0.00000 0.16684 3.38920 A36 3.26452 -0.06625 -0.16834 0.00000 -0.16698 3.09754 A37 3.19165 0.00232 0.00748 0.00000 0.00746 3.19912 A38 3.19128 0.00214 0.00723 0.00000 0.00720 3.19848 A39 3.16131 0.00125 0.00394 0.00000 0.00402 3.16532 D1 -0.00031 -0.00006 -0.00019 0.00000 -0.00014 -0.00045 D2 -3.14157 0.00003 0.00026 0.00000 0.00030 -3.14127 D3 3.14125 -0.00015 -0.00036 0.00000 -0.00033 3.14091 D4 -0.00002 -0.00006 0.00008 0.00000 0.00011 0.00009 D5 0.00018 0.00000 -0.00006 0.00000 -0.00009 0.00009 D6 -3.14154 -0.00009 -0.00032 0.00000 -0.00034 3.14130 D7 -3.14136 0.00011 0.00017 0.00000 0.00016 -3.14120 D8 0.00010 0.00002 -0.00009 0.00000 -0.00009 0.00002 D9 -3.14004 0.00141 0.00323 0.00000 0.00345 -3.13658 D10 -0.00004 0.00009 -0.00014 0.00000 -0.00015 -0.00019 D11 3.09149 -0.00223 -0.00762 0.00000 -0.00762 3.08388 D12 0.00151 0.00131 0.00302 0.00000 0.00322 0.00472 D13 3.14150 -0.00002 -0.00035 0.00000 -0.00039 3.14112 D14 -0.05015 -0.00233 -0.00783 0.00000 -0.00785 -0.05800 D15 0.00025 0.00008 0.00030 0.00000 0.00027 0.00052 D16 -3.14139 0.00001 0.00009 0.00000 0.00008 -3.14132 D17 3.14143 -0.00003 -0.00028 0.00000 -0.00030 3.14113 D18 -0.00022 -0.00010 -0.00049 0.00000 -0.00049 -0.00071 D19 -3.14031 0.00087 0.00215 0.00000 0.00231 -3.13800 D20 0.00008 0.00001 0.00001 0.00000 -0.00003 0.00004 D21 3.09198 -0.00213 -0.00722 0.00000 -0.00723 3.08475 D22 0.00166 0.00097 0.00267 0.00000 0.00283 0.00449 D23 -3.14113 0.00011 0.00053 0.00000 0.00049 -3.14065 D24 -0.04923 -0.00203 -0.00669 0.00000 -0.00671 -0.05594 D25 -0.00008 -0.00004 -0.00015 0.00000 -0.00016 -0.00024 D26 3.14151 -0.00004 -0.00012 0.00000 -0.00011 3.14140 D27 3.14156 0.00004 0.00005 0.00000 0.00004 -3.14159 D28 -0.00003 0.00004 0.00008 0.00000 0.00008 0.00005 D29 -0.00004 -0.00003 -0.00010 0.00000 -0.00009 -0.00013 D30 3.14152 0.00003 0.00014 0.00000 0.00015 -3.14151 D31 3.14155 -0.00003 -0.00013 0.00000 -0.00013 3.14142 D32 -0.00008 0.00003 0.00011 0.00000 0.00011 0.00003 D33 -0.00001 0.00005 0.00020 0.00000 0.00021 0.00020 D34 -3.14148 0.00013 0.00046 0.00000 0.00045 -3.14103 D35 -3.14157 -0.00002 -0.00004 0.00000 -0.00003 3.14159 D36 0.00015 0.00007 0.00022 0.00000 0.00022 0.00036 D37 0.00009 -0.00009 0.00015 0.00000 0.00012 0.00021 D38 3.12623 0.00103 0.00051 0.00000 0.00053 3.12676 D39 3.14011 -0.00134 -0.00318 0.00000 -0.00297 3.13714 D40 -0.01693 -0.00023 -0.00282 0.00000 -0.00256 -0.01949 D41 -0.00010 0.00005 -0.00010 0.00000 -0.00005 -0.00015 D42 -3.09236 0.00140 0.00291 0.00000 0.00287 -3.08949 D43 3.12178 -0.00120 -0.00404 0.00000 -0.00407 3.11771 D44 3.14032 -0.00074 -0.00216 0.00000 -0.00198 3.13835 D45 0.04806 0.00062 0.00085 0.00000 0.00095 0.04901 D46 -0.02099 -0.00199 -0.00610 0.00000 -0.00599 -0.02698 Item Value Threshold Converged? Maximum Force 0.194906 0.000450 NO RMS Force 0.032975 0.000300 NO Maximum Displacement 0.330640 0.001800 NO RMS Displacement 0.087632 0.001200 NO Predicted change in Energy=-1.103684D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.547629 -1.015588 0.054146 2 6 0 -2.091638 -1.029260 0.055548 3 6 0 -1.385502 0.179024 0.055086 4 6 0 -2.084915 1.397631 0.053910 5 6 0 -3.472036 1.423536 0.052910 6 6 0 -4.215303 0.231144 0.052892 7 6 0 -4.040136 -2.525665 0.054064 8 6 0 -1.624142 -2.511157 0.056248 9 1 0 -0.290349 0.190014 0.055860 10 1 0 -1.521234 2.337355 0.053743 11 1 0 -4.001337 2.382763 0.051925 12 1 0 -5.311716 0.286705 0.051541 13 1 0 -5.092184 -2.938704 0.048794 14 1 0 -0.550239 -2.953211 0.060555 15 16 0 -2.812523 -3.484832 0.055210 16 1 0 -5.160879 -1.789842 0.127541 17 1 0 -0.414777 -1.943302 -0.018035 18 8 0 -3.677715 -4.767280 0.077682 19 8 0 -1.382950 -4.503510 0.016331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456056 0.000000 3 C 2.470201 1.399492 0.000000 4 C 2.821907 2.426900 1.405056 0.000000 5 C 2.440295 2.814554 2.429494 1.387364 0.000000 6 C 1.414260 2.469530 2.830282 2.428837 1.405078 7 C 1.588363 2.456802 3.789779 4.383508 3.989853 8 C 2.436501 1.553890 2.700746 3.935853 4.347014 9 H 3.473234 2.175149 1.095208 2.163055 3.412436 10 H 3.917716 3.414595 2.162595 1.095818 2.154227 11 H 3.428504 3.910097 3.420389 2.154800 1.095571 12 H 2.192710 3.478604 3.927692 3.412684 2.162593 13 H 2.466588 3.556585 4.843528 5.277072 4.653389 14 H 3.569142 2.465264 3.241696 4.613578 5.262402 15 S 2.576345 2.559201 3.931950 4.936381 4.952478 16 H 1.790930 3.162896 4.258539 4.430233 3.630917 17 H 3.268122 1.911216 2.334934 3.735822 4.548347 18 O 3.754021 4.060656 5.451667 6.367394 6.194281 19 O 4.105225 3.546011 4.682695 5.942864 6.284544 6 7 8 9 10 6 C 0.000000 7 C 2.762369 0.000000 8 C 3.772843 2.416038 0.000000 9 H 3.925171 4.629883 3.012530 0.000000 10 H 3.419668 5.476662 4.849605 2.475107 0.000000 11 H 2.162232 4.908582 5.440728 4.310405 2.480519 12 H 1.097821 3.086478 4.628851 5.022300 4.309632 13 H 3.288902 1.130237 3.494305 5.731191 6.370911 14 H 4.855190 3.515994 1.161335 3.153955 5.378937 15 S 3.971936 1.557895 1.536324 4.457113 5.963664 16 H 2.232504 1.342721 3.610247 5.258045 5.503292 17 H 4.379183 3.672542 1.338111 2.138219 4.421925 18 O 5.027311 2.270846 3.050854 6.004123 7.424744 19 O 5.517292 3.312693 2.007296 4.819182 6.842365 11 12 13 14 15 11 H 0.000000 12 H 2.471954 0.000000 13 H 5.432123 3.232872 0.000000 14 H 6.354744 5.759236 4.541984 0.000000 15 S 5.986815 4.524431 2.344175 2.323914 0.000000 16 H 4.331384 2.083405 1.153604 4.755619 2.897068 17 H 5.619887 5.381243 4.782617 1.021980 2.851467 18 O 7.157409 5.311629 2.311979 3.615556 1.547170 19 O 7.367359 6.195370 4.025928 1.760338 1.755818 16 17 18 19 16 H 0.000000 17 H 4.750813 0.000000 18 O 3.326770 4.316338 0.000000 19 O 4.652861 2.737372 2.310689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798760 -0.765479 0.005170 2 6 0 0.738147 0.689263 -0.007178 3 6 0 1.923033 1.433980 -0.011657 4 6 0 3.163558 0.774258 -0.004857 5 6 0 3.234177 -0.611260 0.006577 6 6 0 2.066372 -1.392572 0.011819 7 6 0 -0.694651 -1.306412 0.008496 8 6 0 -0.758054 1.108708 -0.011839 9 1 0 1.898705 2.528881 -0.020658 10 1 0 4.084617 1.367935 -0.008641 11 1 0 4.209972 -1.109330 0.011830 12 1 0 2.157257 -2.486582 0.021427 13 1 0 -1.073554 -2.371164 0.021548 14 1 0 -1.234503 2.167735 -0.024351 15 16 0 -1.692903 -0.110412 -0.002165 16 1 0 0.076968 -2.403363 -0.056333 17 1 0 -0.229530 2.336280 0.053525 18 8 0 -2.946773 -1.016656 -0.018522 19 8 0 -2.757169 1.285818 0.025661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6808612 0.6602365 0.5298023 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 337.4178467439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000148 -0.000141 0.005375 Ang= 0.62 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) = 0.316477182003 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0094 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 0.024774388 -0.010683091 -0.002975167 2 6 -0.030343426 -0.022720979 0.002356336 3 6 -0.001473701 -0.012225447 0.000105944 4 6 0.006786257 -0.000958089 -0.000052584 5 6 -0.006768648 -0.002041556 0.000073070 6 6 0.000976792 -0.025816683 -0.000117919 7 6 -0.050123890 0.163450088 0.003096261 8 6 0.013026626 0.208596509 -0.000897697 9 1 -0.003870675 -0.000092106 0.000088159 10 1 -0.000893003 -0.002266898 -0.000001818 11 1 0.000785870 -0.002667406 0.000001460 12 1 0.005622896 -0.000238655 -0.000125071 13 1 -0.016134434 -0.002856525 -0.002889401 14 1 0.034601213 -0.034373301 0.002440543 15 16 0.050687281 -0.256383187 -0.001681820 16 1 0.017620074 -0.044676442 0.001362757 17 1 -0.008959698 -0.034953270 -0.001573714 18 8 0.012387702 0.047538862 0.000713805 19 8 -0.048701625 0.033368177 0.000076855 ------------------------------------------------------------------- Cartesian Forces: Max 0.256383187 RMS 0.052407736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083194817 RMS 0.018988725 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00938 0.00946 0.01642 0.01653 0.01833 Eigenvalues --- 0.02085 0.02127 0.02134 0.02189 0.02224 Eigenvalues --- 0.02239 0.02819 0.03137 0.03707 0.04533 Eigenvalues --- 0.05562 0.09621 0.09745 0.15109 0.15472 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16244 0.16421 0.18255 0.22000 0.22672 Eigenvalues --- 0.22984 0.23305 0.24606 0.24665 0.32287 Eigenvalues --- 0.33654 0.33664 0.33804 0.33818 0.34245 Eigenvalues --- 0.35099 0.35796 0.41948 0.43678 0.44614 Eigenvalues --- 0.46547 0.47723 0.51796 0.53270 0.71189 Eigenvalues --- 1.10830 RFO step: Lambda=-1.10358024D-01 EMin= 9.38080747D-03 Quartic linear search produced a step of 0.77868. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.05806337 RMS(Int)= 0.01540106 Iteration 2 RMS(Cart)= 0.01691694 RMS(Int)= 0.00125511 Iteration 3 RMS(Cart)= 0.00014754 RMS(Int)= 0.00124807 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00124807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75155 -0.01856 0.00953 -0.07758 -0.07195 2.67960 R2 2.67256 -0.02777 0.03332 -0.06885 -0.03568 2.63688 R3 3.00157 -0.03591 0.12808 -0.13655 -0.00962 2.99195 R4 2.64466 -0.01471 0.01878 -0.03799 -0.01938 2.62527 R5 2.93643 -0.03329 0.09437 -0.12118 -0.02792 2.90851 R6 2.65517 -0.00531 0.00016 -0.00852 -0.00820 2.64697 R7 2.06964 -0.00387 -0.00363 -0.00890 -0.01253 2.05711 R8 2.62174 0.00197 -0.00252 0.01029 0.00811 2.62984 R9 2.07080 -0.00240 -0.00436 -0.00491 -0.00926 2.06153 R10 2.65521 -0.00556 0.00017 -0.01015 -0.00980 2.64542 R11 2.07033 -0.00272 -0.00459 -0.00566 -0.01025 2.06008 R12 2.07458 -0.00563 -0.00105 -0.01437 -0.01542 2.05916 R13 2.13584 0.01608 0.04188 0.02796 0.06984 2.20568 R14 2.94399 0.07773 0.14829 0.03982 0.19076 3.13475 R15 2.53737 -0.03912 -0.00373 -0.16460 -0.16833 2.36904 R16 2.19460 0.04509 0.07239 0.09415 0.16654 2.36114 R17 2.90323 0.08319 0.12658 0.05224 0.18138 3.08462 R18 2.52866 -0.02284 -0.00934 -0.09133 -0.10067 2.42799 R19 2.92373 -0.04632 -0.03635 -0.07346 -0.10981 2.81392 R20 3.31801 -0.05901 -0.17102 -0.15917 -0.33019 2.98782 A1 2.07186 0.00676 -0.01520 0.03140 0.01729 2.08915 A2 1.87667 0.01798 0.00389 0.01849 0.01829 1.89497 A3 2.33465 -0.02473 0.01130 -0.04989 -0.03558 2.29907 A4 2.09028 0.00173 -0.00566 0.01288 0.00827 2.09856 A5 1.88578 0.01302 0.00856 0.00202 0.00653 1.89230 A6 2.30712 -0.01476 -0.00290 -0.01490 -0.01480 2.29232 A7 2.09167 -0.00127 0.01250 -0.01574 -0.00404 2.08763 A8 2.10971 0.00058 -0.00351 0.00608 0.00297 2.11268 A9 2.08180 0.00069 -0.00899 0.00966 0.00107 2.08287 A10 2.11051 -0.00417 -0.00201 -0.00770 -0.01000 2.10051 A11 2.08025 0.00167 0.00074 0.00208 0.00296 2.08322 A12 2.09242 0.00250 0.00127 0.00563 0.00704 2.09946 A13 2.10953 -0.00282 -0.00254 -0.00437 -0.00719 2.10234 A14 2.09369 0.00203 0.00191 0.00480 0.00685 2.10054 A15 2.07996 0.00079 0.00063 -0.00043 0.00034 2.08031 A16 2.09251 -0.00022 0.01291 -0.01646 -0.00432 2.08819 A17 2.11310 0.00016 -0.00178 0.00661 0.00522 2.11832 A18 2.07757 0.00006 -0.01113 0.00985 -0.00089 2.07668 A19 2.26017 0.00329 0.04312 -0.00039 0.04149 2.30166 A20 1.91878 0.00562 0.01617 0.03550 0.05314 1.97192 A21 1.30550 0.02278 0.11422 0.08274 0.19666 1.50216 A22 2.10422 -0.00892 -0.05930 -0.03516 -0.09480 2.00942 A23 0.95646 -0.01919 -0.07059 -0.08067 -0.15040 0.80606 A24 2.26688 0.02112 0.04647 0.07468 0.12025 2.38713 A25 1.95162 0.00587 0.03321 0.03703 0.07164 2.02326 A26 1.43758 0.02863 0.09670 0.11101 0.20719 1.64476 A27 2.06468 -0.02700 -0.07968 -0.11174 -0.19195 1.87273 A28 0.83118 -0.00730 -0.04977 -0.03448 -0.08390 0.74728 A29 1.79193 -0.04250 -0.06184 -0.09305 -0.14960 1.64233 A30 1.64055 0.00302 0.04050 -0.02160 0.01634 1.65688 A31 2.85033 0.03950 0.02132 0.11467 0.13334 2.98367 A32 1.30561 0.02853 -0.06819 0.11900 0.04812 1.35373 A33 1.54551 0.01092 0.08956 -0.00435 0.08511 1.63062 A34 3.22428 0.02841 0.13039 0.11824 0.24980 3.47408 A35 3.38920 0.03451 0.12991 0.14804 0.27883 3.66803 A36 3.09754 -0.01397 -0.13003 0.02596 -0.10148 2.99606 A37 3.19912 0.00300 0.00581 0.02755 0.03338 3.23249 A38 3.19848 0.00241 0.00560 0.02241 0.02784 3.22631 A39 3.16532 0.00098 0.00313 0.00500 0.00860 3.17392 D1 -0.00045 -0.00013 -0.00011 -0.00220 -0.00211 -0.00255 D2 -3.14127 -0.00007 0.00024 -0.00180 -0.00137 3.14054 D3 3.14091 -0.00018 -0.00026 -0.00161 -0.00179 3.13912 D4 0.00009 -0.00012 0.00009 -0.00121 -0.00105 -0.00096 D5 0.00009 0.00006 -0.00007 0.00147 0.00123 0.00132 D6 3.14130 -0.00005 -0.00027 0.00033 -0.00004 3.14126 D7 -3.14120 0.00012 0.00013 0.00068 0.00082 -3.14038 D8 0.00002 0.00001 -0.00007 -0.00047 -0.00046 -0.00044 D9 -3.13658 0.00200 0.00269 0.01388 0.01753 -3.11906 D10 -0.00019 0.00018 -0.00012 0.00084 0.00087 0.00068 D11 3.08388 -0.00282 -0.00593 -0.02671 -0.03250 3.05138 D12 0.00472 0.00195 0.00251 0.01461 0.01791 0.02263 D13 3.14112 0.00013 -0.00030 0.00157 0.00126 -3.14081 D14 -0.05800 -0.00287 -0.00611 -0.02598 -0.03212 -0.09012 D15 0.00052 0.00011 0.00021 0.00146 0.00155 0.00207 D16 -3.14132 0.00001 0.00006 0.00041 0.00041 -3.14091 D17 3.14113 0.00005 -0.00023 0.00096 0.00063 -3.14142 D18 -0.00071 -0.00005 -0.00038 -0.00009 -0.00050 -0.00121 D19 -3.13800 0.00120 0.00180 0.00888 0.01151 -3.12649 D20 0.00004 0.00003 -0.00003 0.00122 0.00096 0.00100 D21 3.08475 -0.00237 -0.00563 -0.02119 -0.02688 3.05787 D22 0.00449 0.00126 0.00221 0.00933 0.01234 0.01683 D23 -3.14065 0.00009 0.00038 0.00168 0.00178 -3.13886 D24 -0.05594 -0.00232 -0.00522 -0.02074 -0.02605 -0.08199 D25 -0.00024 -0.00002 -0.00012 -0.00001 -0.00013 -0.00037 D26 3.14140 -0.00004 -0.00009 -0.00048 -0.00053 3.14087 D27 -3.14159 0.00008 0.00003 0.00103 0.00098 -3.14061 D28 0.00005 0.00005 0.00006 0.00055 0.00059 0.00064 D29 -0.00013 -0.00005 -0.00007 -0.00073 -0.00073 -0.00085 D30 -3.14151 0.00001 0.00012 -0.00023 -0.00006 -3.14157 D31 3.14142 -0.00003 -0.00010 -0.00025 -0.00033 3.14109 D32 0.00003 0.00003 0.00008 0.00025 0.00034 0.00037 D33 0.00020 0.00003 0.00016 -0.00004 0.00017 0.00036 D34 -3.14103 0.00013 0.00035 0.00108 0.00141 -3.13962 D35 3.14159 -0.00003 -0.00002 -0.00054 -0.00050 3.14109 D36 0.00036 0.00007 0.00017 0.00058 0.00075 0.00111 D37 0.00021 -0.00016 0.00009 -0.00010 -0.00029 -0.00009 D38 3.12676 0.00142 0.00041 0.00337 0.00495 3.13172 D39 3.13714 -0.00175 -0.00232 -0.01169 -0.01360 3.12353 D40 -0.01949 -0.00017 -0.00199 -0.00822 -0.00836 -0.02785 D41 -0.00015 0.00008 -0.00004 -0.00064 -0.00036 -0.00051 D42 -3.08949 0.00148 0.00224 0.00737 0.00945 -3.08004 D43 3.11771 -0.00090 -0.00317 -0.00564 -0.00896 3.10875 D44 3.13835 -0.00084 -0.00154 -0.00694 -0.00738 3.13096 D45 0.04901 0.00056 0.00074 0.00108 0.00243 0.05143 D46 -0.02698 -0.00181 -0.00467 -0.01194 -0.01598 -0.04296 Item Value Threshold Converged? Maximum Force 0.083195 0.000450 NO RMS Force 0.018989 0.000300 NO Maximum Displacement 0.361158 0.001800 NO RMS Displacement 0.066192 0.001200 NO Predicted change in Energy=-8.442127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.514428 -0.966547 0.053355 2 6 0 -2.096469 -0.973454 0.058117 3 6 0 -1.391006 0.223329 0.056915 4 6 0 -2.088600 1.437971 0.053485 5 6 0 -3.480202 1.449639 0.050840 6 6 0 -4.199846 0.248884 0.050540 7 6 0 -4.026039 -2.464881 0.052399 8 6 0 -1.617242 -2.436057 0.061878 9 1 0 -0.302479 0.233401 0.059885 10 1 0 -1.530482 2.375309 0.053236 11 1 0 -4.023158 2.394950 0.048150 12 1 0 -5.288869 0.285971 0.046562 13 1 0 -5.099986 -2.921451 0.029444 14 1 0 -0.520695 -3.034756 0.079357 15 16 0 -2.790108 -3.571311 0.058151 16 1 0 -5.177409 -1.980959 0.160971 17 1 0 -0.373961 -2.128874 -0.041559 18 8 0 -3.684234 -4.761984 0.070093 19 8 0 -1.471992 -4.443361 0.014131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417983 0.000000 3 C 2.434079 1.389234 0.000000 4 C 2.795477 2.411443 1.400716 0.000000 5 C 2.416430 2.790367 2.422522 1.391653 0.000000 6 C 1.395377 2.432768 2.808964 2.423076 1.399893 7 C 1.583273 2.438776 3.764293 4.357285 3.952393 8 C 2.399760 1.539117 2.668997 3.902608 4.309220 9 H 3.428780 2.162152 1.088577 2.154358 3.402534 10 H 3.886392 3.396260 2.156498 1.090916 2.158305 11 H 3.399778 3.880512 3.412365 2.158321 1.090147 12 H 2.171978 3.431866 3.898380 3.401305 2.150679 13 H 2.517184 3.580031 4.862811 5.298451 4.661608 14 H 3.638764 2.594703 3.372397 4.739650 5.373015 15 S 2.703601 2.688865 4.044352 5.058167 5.068158 16 H 1.950928 3.243121 4.382530 4.608837 3.829053 17 H 3.350007 2.076528 2.564555 3.958713 4.739518 18 O 3.799271 4.107810 5.487479 6.402013 6.215003 19 O 4.032532 3.525927 4.667589 5.913698 6.225890 6 7 8 9 10 6 C 0.000000 7 C 2.719326 0.000000 8 C 3.725437 2.408989 0.000000 9 H 3.897409 4.598443 2.975670 0.000000 10 H 3.412799 5.445663 4.812156 2.468968 0.000000 11 H 2.153328 4.859833 5.396967 4.303008 2.492759 12 H 1.089662 3.026873 4.570615 4.986685 4.300099 13 H 3.295712 1.167195 3.516556 5.741958 6.387299 14 H 4.931458 3.551468 1.249464 3.275492 5.503558 15 S 4.072016 1.658839 1.632308 4.545782 6.078567 16 H 2.437216 1.253643 3.590505 5.355236 5.682320 17 H 4.505509 3.668706 1.284837 2.365533 4.651257 18 O 5.037364 2.322461 3.111666 6.032433 7.455192 19 O 5.427677 3.230944 2.013118 4.820991 6.819033 11 12 13 14 15 11 H 0.000000 12 H 2.459637 0.000000 13 H 5.424391 3.213024 0.000000 14 H 6.461418 5.810662 4.580964 0.000000 15 S 6.092354 4.595930 2.399725 2.332075 0.000000 16 H 4.526986 2.272550 0.952795 4.775158 2.870366 17 H 5.812888 5.476821 4.792550 0.925620 2.815729 18 O 7.164988 5.296910 2.322406 3.604356 1.489062 19 O 7.298774 6.077514 3.934308 1.700997 1.581087 16 17 18 19 16 H 0.000000 17 H 4.809991 0.000000 18 O 3.157836 4.231270 0.000000 19 O 4.451415 2.562347 2.235770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829311 -0.736719 0.004891 2 6 0 0.788130 0.680598 -0.008971 3 6 0 1.967508 1.414785 -0.011740 4 6 0 3.198657 0.746799 -0.003272 5 6 0 3.243962 -0.644068 0.008307 6 6 0 2.060955 -1.392518 0.012667 7 6 0 -0.656217 -1.284392 0.008434 8 6 0 -0.685629 1.124288 -0.016484 9 1 0 1.951263 2.503195 -0.021688 10 1 0 4.122228 1.327408 -0.006168 11 1 0 4.202120 -1.163981 0.014919 12 1 0 2.124356 -2.480278 0.023648 13 1 0 -1.086705 -2.368895 0.038067 14 1 0 -1.310651 2.205904 -0.041275 15 16 0 -1.792199 -0.075636 -0.005759 16 1 0 -0.144535 -2.424397 -0.092525 17 1 0 -0.408656 2.375269 0.079117 18 8 0 -2.960900 -0.998348 -0.012517 19 8 0 -2.695886 1.221264 0.029400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7489027 0.6494922 0.5254140 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 337.7721363642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000124 -0.000040 0.003709 Ang= -0.43 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) = 0.225166379453 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.0066 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 -0.004572603 -0.046605093 -0.004080749 2 6 0.004839597 -0.055594224 0.002566760 3 6 0.008137641 -0.005276611 0.000272023 4 6 0.001230581 0.002191121 -0.000049552 5 6 -0.000473429 0.002955386 0.000088505 6 6 -0.008883290 -0.015405152 -0.000145974 7 6 0.014150056 0.103860155 0.003833205 8 6 -0.012325221 0.160181755 -0.000738204 9 1 -0.000753061 -0.000137960 0.000063941 10 1 -0.000623130 -0.000652239 -0.000027522 11 1 0.000581939 -0.000469102 0.000014736 12 1 0.001469770 -0.000126562 -0.000131652 13 1 -0.015630829 -0.032067817 -0.009886449 14 1 0.013458431 -0.040148480 0.006688850 15 16 0.032988757 -0.080632835 -0.003258314 16 1 -0.003617789 0.004335880 0.008866289 17 1 -0.006214473 0.005734356 -0.005451392 18 8 -0.015041435 0.017365067 0.002004864 19 8 -0.008721511 -0.019507645 -0.000629366 ------------------------------------------------------------------- Cartesian Forces: Max 0.160181755 RMS 0.030944745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060317113 RMS 0.013721499 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.13D-02 DEPred=-8.44D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 8.4853D-01 2.4397D+00 Trust test= 1.08D+00 RLast= 8.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00940 0.00959 0.01634 0.01653 0.01818 Eigenvalues --- 0.02085 0.02127 0.02134 0.02190 0.02225 Eigenvalues --- 0.02240 0.02688 0.02896 0.03467 0.04464 Eigenvalues --- 0.05560 0.07982 0.09813 0.13500 0.15405 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16045 Eigenvalues --- 0.16407 0.17418 0.20766 0.22001 0.22697 Eigenvalues --- 0.23076 0.23599 0.24653 0.25965 0.30287 Eigenvalues --- 0.33654 0.33662 0.33804 0.33826 0.34193 Eigenvalues --- 0.35228 0.37347 0.41924 0.43724 0.46215 Eigenvalues --- 0.47047 0.47796 0.51821 0.53819 0.67417 Eigenvalues --- 1.09779 RFO step: Lambda=-6.28678820D-02 EMin= 9.40366850D-03 Quartic linear search produced a step of 0.33978. Iteration 1 RMS(Cart)= 0.00621789 RMS(Int)= 0.05879838 Iteration 2 RMS(Cart)= 0.00110852 RMS(Int)= 0.05763255 Iteration 3 RMS(Cart)= 0.00104341 RMS(Int)= 0.05653498 Iteration 4 RMS(Cart)= 0.00098456 RMS(Int)= 0.05549910 Iteration 5 RMS(Cart)= 0.00093115 RMS(Int)= 0.05451925 Iteration 6 RMS(Cart)= 0.00088250 RMS(Int)= 0.05359045 Iteration 7 RMS(Cart)= 0.00083802 RMS(Int)= 0.05270833 Iteration 8 RMS(Cart)= 0.00079722 RMS(Int)= 0.05186904 Iteration 9 RMS(Cart)= 0.00075968 RMS(Int)= 0.05106917 Iteration 10 RMS(Cart)= 0.00072505 RMS(Int)= 0.05030568 Iteration 11 RMS(Cart)= 0.00069302 RMS(Int)= 0.04957585 Iteration 12 RMS(Cart)= 0.00066331 RMS(Int)= 0.04887723 Iteration 13 RMS(Cart)= 0.00063569 RMS(Int)= 0.04820764 Iteration 14 RMS(Cart)= 0.00060997 RMS(Int)= 0.04756508 Iteration 15 RMS(Cart)= 0.00058596 RMS(Int)= 0.04694777 Iteration 16 RMS(Cart)= 0.00056351 RMS(Int)= 0.04635407 Iteration 17 RMS(Cart)= 0.00054247 RMS(Int)= 0.04578250 Iteration 18 RMS(Cart)= 0.00052273 RMS(Int)= 0.04523169 Iteration 19 RMS(Cart)= 0.00050417 RMS(Int)= 0.04470041 Iteration 20 RMS(Cart)= 0.00048669 RMS(Int)= 0.04418752 Iteration 21 RMS(Cart)= 0.00047021 RMS(Int)= 0.04369196 Iteration 22 RMS(Cart)= 0.00045466 RMS(Int)= 0.04321278 Iteration 23 RMS(Cart)= 0.00043995 RMS(Int)= 0.04274907 Iteration 24 RMS(Cart)= 0.00042602 RMS(Int)= 0.04230003 Iteration 25 RMS(Cart)= 0.00041283 RMS(Int)= 0.04186487 Iteration 26 RMS(Cart)= 0.00040030 RMS(Int)= 0.04144291 Iteration 27 RMS(Cart)= 0.00038841 RMS(Int)= 0.04103346 Iteration 28 RMS(Cart)= 0.00037709 RMS(Int)= 0.04063594 Iteration 29 RMS(Cart)= 0.00036632 RMS(Int)= 0.04024975 Iteration 30 RMS(Cart)= 0.00035606 RMS(Int)= 0.03987437 Iteration 31 RMS(Cart)= 0.00034627 RMS(Int)= 0.03950931 Iteration 32 RMS(Cart)= 0.00033693 RMS(Int)= 0.03915408 Iteration 33 RMS(Cart)= 0.00032800 RMS(Int)= 0.03880826 Iteration 34 RMS(Cart)= 0.00031946 RMS(Int)= 0.03847143 Iteration 35 RMS(Cart)= 0.00031129 RMS(Int)= 0.03814321 Iteration 36 RMS(Cart)= 0.00030346 RMS(Int)= 0.03782324 Iteration 37 RMS(Cart)= 0.00029596 RMS(Int)= 0.03751117 Iteration 38 RMS(Cart)= 0.00028877 RMS(Int)= 0.03720668 Iteration 39 RMS(Cart)= 0.00028186 RMS(Int)= 0.03690947 Iteration 40 RMS(Cart)= 0.00027523 RMS(Int)= 0.03661925 Iteration 41 RMS(Cart)= 0.00026886 RMS(Int)= 0.03633574 Iteration 42 RMS(Cart)= 0.00026272 RMS(Int)= 0.03605870 Iteration 43 RMS(Cart)= 0.00025682 RMS(Int)= 0.03578788 Iteration 44 RMS(Cart)= 0.00025114 RMS(Int)= 0.03552305 Iteration 45 RMS(Cart)= 0.00024567 RMS(Int)= 0.03526399 Iteration 46 RMS(Cart)= 0.00024039 RMS(Int)= 0.03501048 Iteration 47 RMS(Cart)= 0.00023530 RMS(Int)= 0.03476235 Iteration 48 RMS(Cart)= 0.00023039 RMS(Int)= 0.03451939 Iteration 49 RMS(Cart)= 0.00022565 RMS(Int)= 0.03428143 Iteration 50 RMS(Cart)= 0.00022107 RMS(Int)= 0.03404830 Iteration 51 RMS(Cart)= 0.00021664 RMS(Int)= 0.03381984 Iteration 52 RMS(Cart)= 0.00021236 RMS(Int)= 0.03359589 Iteration 53 RMS(Cart)= 0.00020822 RMS(Int)= 0.03337631 Iteration 54 RMS(Cart)= 0.00020421 RMS(Int)= 0.03316095 Iteration 55 RMS(Cart)= 0.00020033 RMS(Int)= 0.03294968 Iteration 56 RMS(Cart)= 0.00019657 RMS(Int)= 0.03274238 Iteration 57 RMS(Cart)= 0.00019293 RMS(Int)= 0.03253892 Iteration 58 RMS(Cart)= 0.00018940 RMS(Int)= 0.03233917 Iteration 59 RMS(Cart)= 0.00018598 RMS(Int)= 0.03214304 Iteration 60 RMS(Cart)= 0.00018266 RMS(Int)= 0.03195041 Iteration 61 RMS(Cart)= 0.00017944 RMS(Int)= 0.03176118 Iteration 62 RMS(Cart)= 0.00017631 RMS(Int)= 0.03157525 Iteration 63 RMS(Cart)= 0.00017327 RMS(Int)= 0.03139252 Iteration 64 RMS(Cart)= 0.00017032 RMS(Int)= 0.03121291 Iteration 65 RMS(Cart)= 0.00016745 RMS(Int)= 0.03103632 Iteration 66 RMS(Cart)= 0.00016466 RMS(Int)= 0.03086268 Iteration 67 RMS(Cart)= 0.00016195 RMS(Int)= 0.03069189 Iteration 68 RMS(Cart)= 0.00015931 RMS(Int)= 0.03052389 Iteration 69 RMS(Cart)= 0.00015674 RMS(Int)= 0.03035859 Iteration 70 RMS(Cart)= 0.00015424 RMS(Int)= 0.03019594 Iteration 71 RMS(Cart)= 0.00015181 RMS(Int)= 0.03003584 Iteration 72 RMS(Cart)= 0.00014944 RMS(Int)= 0.02987825 Iteration 73 RMS(Cart)= 0.00014713 RMS(Int)= 0.02972309 Iteration 74 RMS(Cart)= 0.00014489 RMS(Int)= 0.02957030 Iteration 75 RMS(Cart)= 0.00014269 RMS(Int)= 0.02941983 Iteration 76 RMS(Cart)= 0.00014056 RMS(Int)= 0.02927161 Iteration 77 RMS(Cart)= 0.00013847 RMS(Int)= 0.02912559 Iteration 78 RMS(Cart)= 0.00013644 RMS(Int)= 0.02898171 Iteration 79 RMS(Cart)= 0.00013445 RMS(Int)= 0.02883993 Iteration 80 RMS(Cart)= 0.00013252 RMS(Int)= 0.02870019 Iteration 81 RMS(Cart)= 0.00013063 RMS(Int)= 0.02856245 Iteration 82 RMS(Cart)= 0.00012878 RMS(Int)= 0.02842665 Iteration 83 RMS(Cart)= 0.00012698 RMS(Int)= 0.02829275 Iteration 84 RMS(Cart)= 0.00012522 RMS(Int)= 0.02816071 Iteration 85 RMS(Cart)= 0.00012350 RMS(Int)= 0.02803049 Iteration 86 RMS(Cart)= 0.00012182 RMS(Int)= 0.02790204 Iteration 87 RMS(Cart)= 0.00012018 RMS(Int)= 0.02777532 Iteration 88 RMS(Cart)= 0.00011857 RMS(Int)= 0.02765030 Iteration 89 RMS(Cart)= 0.00011700 RMS(Int)= 0.02752693 Iteration 90 RMS(Cart)= 0.00011546 RMS(Int)= 0.02740519 Iteration 91 RMS(Cart)= 0.00011396 RMS(Int)= 0.02728503 Iteration 92 RMS(Cart)= 0.00011249 RMS(Int)= 0.02716642 Iteration 93 RMS(Cart)= 0.00011105 RMS(Int)= 0.02704934 Iteration 94 RMS(Cart)= 0.00010964 RMS(Int)= 0.02693373 Iteration 95 RMS(Cart)= 0.00010826 RMS(Int)= 0.02681959 Iteration 96 RMS(Cart)= 0.00010691 RMS(Int)= 0.02670687 Iteration 97 RMS(Cart)= 0.00010559 RMS(Int)= 0.02659554 Iteration 98 RMS(Cart)= 0.00010429 RMS(Int)= 0.02648559 Iteration 99 RMS(Cart)= 0.00010302 RMS(Int)= 0.02637697 Iteration100 RMS(Cart)= 0.00010178 RMS(Int)= 0.02626966 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00568688 RMS(Int)= 0.05470813 Iteration 2 RMS(Cart)= 0.00091826 RMS(Int)= 0.05372564 Iteration 3 RMS(Cart)= 0.00086875 RMS(Int)= 0.05279598 Iteration 4 RMS(Cart)= 0.00082367 RMS(Int)= 0.05191441 Iteration 5 RMS(Cart)= 0.00078248 RMS(Int)= 0.05107681 Iteration 6 RMS(Cart)= 0.00074470 RMS(Int)= 0.05027953 Iteration 7 RMS(Cart)= 0.00070996 RMS(Int)= 0.04951937 Iteration 8 RMS(Cart)= 0.00067790 RMS(Int)= 0.04879343 Iteration 9 RMS(Cart)= 0.00064825 RMS(Int)= 0.04809918 Iteration 10 RMS(Cart)= 0.00062076 RMS(Int)= 0.04743430 Iteration 11 RMS(Cart)= 0.00059520 RMS(Int)= 0.04679675 Iteration 12 RMS(Cart)= 0.00057139 RMS(Int)= 0.04618464 Iteration 13 RMS(Cart)= 0.00054916 RMS(Int)= 0.04559630 Iteration 14 RMS(Cart)= 0.00052837 RMS(Int)= 0.04503019 Iteration 15 RMS(Cart)= 0.00050888 RMS(Int)= 0.04448492 Iteration 16 RMS(Cart)= 0.00049059 RMS(Int)= 0.04395922 Iteration 17 RMS(Cart)= 0.00047339 RMS(Int)= 0.04345191 Iteration 18 RMS(Cart)= 0.00045720 RMS(Int)= 0.04296193 Iteration 19 RMS(Cart)= 0.00044192 RMS(Int)= 0.04248830 Iteration 20 RMS(Cart)= 0.00042749 RMS(Int)= 0.04203011 Iteration 21 RMS(Cart)= 0.00041384 RMS(Int)= 0.04158652 Iteration 22 RMS(Cart)= 0.00040092 RMS(Int)= 0.04115676 Iteration 23 RMS(Cart)= 0.00038867 RMS(Int)= 0.04074012 Iteration 24 RMS(Cart)= 0.00037704 RMS(Int)= 0.04033593 Iteration 25 RMS(Cart)= 0.00036599 RMS(Int)= 0.03994358 Iteration 26 RMS(Cart)= 0.00035547 RMS(Int)= 0.03956248 Iteration 27 RMS(Cart)= 0.00034546 RMS(Int)= 0.03919210 Iteration 28 RMS(Cart)= 0.00033592 RMS(Int)= 0.03883195 Iteration 29 RMS(Cart)= 0.00032681 RMS(Int)= 0.03848155 Iteration 30 RMS(Cart)= 0.00031811 RMS(Int)= 0.03814046 Iteration 31 RMS(Cart)= 0.00030980 RMS(Int)= 0.03780827 Iteration 32 RMS(Cart)= 0.00030185 RMS(Int)= 0.03748460 Iteration 33 RMS(Cart)= 0.00029424 RMS(Int)= 0.03716909 Iteration 34 RMS(Cart)= 0.00028695 RMS(Int)= 0.03686139 Iteration 35 RMS(Cart)= 0.00027995 RMS(Int)= 0.03656118 Iteration 36 RMS(Cart)= 0.00027324 RMS(Int)= 0.03626816 Iteration 37 RMS(Cart)= 0.00026680 RMS(Int)= 0.03598204 Iteration 38 RMS(Cart)= 0.00026061 RMS(Int)= 0.03570256 Iteration 39 RMS(Cart)= 0.00025466 RMS(Int)= 0.03542946 Iteration 40 RMS(Cart)= 0.00024893 RMS(Int)= 0.03516249 Iteration 41 RMS(Cart)= 0.00024342 RMS(Int)= 0.03490143 Iteration 42 RMS(Cart)= 0.00023811 RMS(Int)= 0.03464606 Iteration 43 RMS(Cart)= 0.00023299 RMS(Int)= 0.03439618 Iteration 44 RMS(Cart)= 0.00022806 RMS(Int)= 0.03415159 Iteration 45 RMS(Cart)= 0.00022330 RMS(Int)= 0.03391210 Iteration 46 RMS(Cart)= 0.00021870 RMS(Int)= 0.03367753 Iteration 47 RMS(Cart)= 0.00021426 RMS(Int)= 0.03344773 Iteration 48 RMS(Cart)= 0.00020998 RMS(Int)= 0.03322252 Iteration 49 RMS(Cart)= 0.00020583 RMS(Int)= 0.03300176 Iteration 50 RMS(Cart)= 0.00020182 RMS(Int)= 0.03278530 Iteration 51 RMS(Cart)= 0.00019794 RMS(Int)= 0.03257300 Iteration 52 RMS(Cart)= 0.00019418 RMS(Int)= 0.03236472 Iteration 53 RMS(Cart)= 0.00019054 RMS(Int)= 0.03216035 Iteration 54 RMS(Cart)= 0.00018702 RMS(Int)= 0.03195976 Iteration 55 RMS(Cart)= 0.00018360 RMS(Int)= 0.03176283 Iteration 56 RMS(Cart)= 0.00018029 RMS(Int)= 0.03156946 Iteration 57 RMS(Cart)= 0.00017707 RMS(Int)= 0.03137953 Iteration 58 RMS(Cart)= 0.00017395 RMS(Int)= 0.03119295 Iteration 59 RMS(Cart)= 0.00017093 RMS(Int)= 0.03100961 Iteration 60 RMS(Cart)= 0.00016799 RMS(Int)= 0.03082943 Iteration 61 RMS(Cart)= 0.00016513 RMS(Int)= 0.03065231 Iteration 62 RMS(Cart)= 0.00016235 RMS(Int)= 0.03047817 Iteration 63 RMS(Cart)= 0.00015966 RMS(Int)= 0.03030692 Iteration 64 RMS(Cart)= 0.00015703 RMS(Int)= 0.03013849 Iteration 65 RMS(Cart)= 0.00015448 RMS(Int)= 0.02997279 Iteration 66 RMS(Cart)= 0.00015200 RMS(Int)= 0.02980975 Iteration 67 RMS(Cart)= 0.00014958 RMS(Int)= 0.02964931 Iteration 68 RMS(Cart)= 0.00014723 RMS(Int)= 0.02949139 Iteration 69 RMS(Cart)= 0.00014494 RMS(Int)= 0.02933593 Iteration 70 RMS(Cart)= 0.00014270 RMS(Int)= 0.02918287 Iteration 71 RMS(Cart)= 0.00014053 RMS(Int)= 0.02903214 Iteration 72 RMS(Cart)= 0.00013841 RMS(Int)= 0.02888368 Iteration 73 RMS(Cart)= 0.00013634 RMS(Int)= 0.02873744 Iteration 74 RMS(Cart)= 0.00013433 RMS(Int)= 0.02859336 Iteration 75 RMS(Cart)= 0.00013236 RMS(Int)= 0.02845139 Iteration 76 RMS(Cart)= 0.00013044 RMS(Int)= 0.02831149 Iteration 77 RMS(Cart)= 0.00012857 RMS(Int)= 0.02817358 Iteration 78 RMS(Cart)= 0.00012674 RMS(Int)= 0.02803764 Iteration 79 RMS(Cart)= 0.00012496 RMS(Int)= 0.02790362 Iteration 80 RMS(Cart)= 0.00012321 RMS(Int)= 0.02777146 Iteration 81 RMS(Cart)= 0.00012151 RMS(Int)= 0.02764114 Iteration 82 RMS(Cart)= 0.00011985 RMS(Int)= 0.02751259 Iteration 83 RMS(Cart)= 0.00011822 RMS(Int)= 0.02738579 Iteration 84 RMS(Cart)= 0.00011663 RMS(Int)= 0.02726070 Iteration 85 RMS(Cart)= 0.00011508 RMS(Int)= 0.02713727 Iteration 86 RMS(Cart)= 0.00011356 RMS(Int)= 0.02701547 Iteration 87 RMS(Cart)= 0.00011207 RMS(Int)= 0.02689527 Iteration 88 RMS(Cart)= 0.00011062 RMS(Int)= 0.02677663 Iteration 89 RMS(Cart)= 0.00010920 RMS(Int)= 0.02665951 Iteration 90 RMS(Cart)= 0.00010780 RMS(Int)= 0.02654388 Iteration 91 RMS(Cart)= 0.00010644 RMS(Int)= 0.02642972 Iteration 92 RMS(Cart)= 0.00010511 RMS(Int)= 0.02631699 Iteration 93 RMS(Cart)= 0.00010380 RMS(Int)= 0.02620566 Iteration 94 RMS(Cart)= 0.00010252 RMS(Int)= 0.02609571 Iteration 95 RMS(Cart)= 0.00010127 RMS(Int)= 0.02598710 Iteration 96 RMS(Cart)= 0.00010004 RMS(Int)= 0.02587980 Iteration 97 RMS(Cart)= 0.00009884 RMS(Int)= 0.02577380 Iteration 98 RMS(Cart)= 0.00009766 RMS(Int)= 0.02566906 Iteration 99 RMS(Cart)= 0.00009650 RMS(Int)= 0.02556556 Iteration100 RMS(Cart)= 0.00009537 RMS(Int)= 0.02546328 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00516423 RMS(Int)= 0.05067926 Iteration 2 RMS(Cart)= 0.00083270 RMS(Int)= 0.04977051 Iteration 3 RMS(Cart)= 0.00078420 RMS(Int)= 0.04891457 Iteration 4 RMS(Cart)= 0.00074057 RMS(Int)= 0.04810614 Iteration 5 RMS(Cart)= 0.00070112 RMS(Int)= 0.04734067 Iteration 6 RMS(Cart)= 0.00066529 RMS(Int)= 0.04661423 Iteration 7 RMS(Cart)= 0.00063262 RMS(Int)= 0.04592340 Iteration 8 RMS(Cart)= 0.00060271 RMS(Int)= 0.04526516 Iteration 9 RMS(Cart)= 0.00057523 RMS(Int)= 0.04463687 Iteration 10 RMS(Cart)= 0.00054991 RMS(Int)= 0.04403619 Iteration 11 RMS(Cart)= 0.00052650 RMS(Int)= 0.04346103 Iteration 12 RMS(Cart)= 0.00050481 RMS(Int)= 0.04290953 Iteration 13 RMS(Cart)= 0.00048465 RMS(Int)= 0.04238002 Iteration 14 RMS(Cart)= 0.00046588 RMS(Int)= 0.04187098 Iteration 15 RMS(Cart)= 0.00044835 RMS(Int)= 0.04138107 Iteration 16 RMS(Cart)= 0.00043195 RMS(Int)= 0.04090904 Iteration 17 RMS(Cart)= 0.00041658 RMS(Int)= 0.04045379 Iteration 18 RMS(Cart)= 0.00040215 RMS(Int)= 0.04001428 Iteration 19 RMS(Cart)= 0.00038858 RMS(Int)= 0.03958960 Iteration 20 RMS(Cart)= 0.00037579 RMS(Int)= 0.03917887 Iteration 21 RMS(Cart)= 0.00036372 RMS(Int)= 0.03878132 Iteration 22 RMS(Cart)= 0.00035231 RMS(Int)= 0.03839622 Iteration 23 RMS(Cart)= 0.00034151 RMS(Int)= 0.03802290 Iteration 24 RMS(Cart)= 0.00033128 RMS(Int)= 0.03766076 Iteration 25 RMS(Cart)= 0.00032158 RMS(Int)= 0.03730922 Iteration 26 RMS(Cart)= 0.00031236 RMS(Int)= 0.03696774 Iteration 27 RMS(Cart)= 0.00030359 RMS(Int)= 0.03663585 Iteration 28 RMS(Cart)= 0.00029524 RMS(Int)= 0.03631307 Iteration 29 RMS(Cart)= 0.00028728 RMS(Int)= 0.03599898 Iteration 30 RMS(Cart)= 0.00027969 RMS(Int)= 0.03569319 Iteration 31 RMS(Cart)= 0.00027244 RMS(Int)= 0.03539532 Iteration 32 RMS(Cart)= 0.00026551 RMS(Int)= 0.03510502 Iteration 33 RMS(Cart)= 0.00025888 RMS(Int)= 0.03482196 Iteration 34 RMS(Cart)= 0.00025253 RMS(Int)= 0.03454583 Iteration 35 RMS(Cart)= 0.00024645 RMS(Int)= 0.03427635 Iteration 36 RMS(Cart)= 0.00024061 RMS(Int)= 0.03401325 Iteration 37 RMS(Cart)= 0.00023502 RMS(Int)= 0.03375627 Iteration 38 RMS(Cart)= 0.00022964 RMS(Int)= 0.03350516 Iteration 39 RMS(Cart)= 0.00022447 RMS(Int)= 0.03325970 Iteration 40 RMS(Cart)= 0.00021950 RMS(Int)= 0.03301967 Iteration 41 RMS(Cart)= 0.00021472 RMS(Int)= 0.03278487 Iteration 42 RMS(Cart)= 0.00021011 RMS(Int)= 0.03255510 Iteration 43 RMS(Cart)= 0.00020567 RMS(Int)= 0.03233018 Iteration 44 RMS(Cart)= 0.00020139 RMS(Int)= 0.03210995 Iteration 45 RMS(Cart)= 0.00019726 RMS(Int)= 0.03189422 Iteration 46 RMS(Cart)= 0.00019328 RMS(Int)= 0.03168286 Iteration 47 RMS(Cart)= 0.00018943 RMS(Int)= 0.03147569 Iteration 48 RMS(Cart)= 0.00018571 RMS(Int)= 0.03127260 Iteration 49 RMS(Cart)= 0.00018212 RMS(Int)= 0.03107343 Iteration 50 RMS(Cart)= 0.00017864 RMS(Int)= 0.03087807 Iteration 51 RMS(Cart)= 0.00017527 RMS(Int)= 0.03068638 Iteration 52 RMS(Cart)= 0.00017202 RMS(Int)= 0.03049825 Iteration 53 RMS(Cart)= 0.00016886 RMS(Int)= 0.03031358 Iteration 54 RMS(Cart)= 0.00016581 RMS(Int)= 0.03013224 Iteration 55 RMS(Cart)= 0.00016284 RMS(Int)= 0.02995415 Iteration 56 RMS(Cart)= 0.00015997 RMS(Int)= 0.02977919 Iteration 57 RMS(Cart)= 0.00015718 RMS(Int)= 0.02960729 Iteration 58 RMS(Cart)= 0.00015448 RMS(Int)= 0.02943834 Iteration 59 RMS(Cart)= 0.00015185 RMS(Int)= 0.02927227 Iteration 60 RMS(Cart)= 0.00014930 RMS(Int)= 0.02910898 Iteration 61 RMS(Cart)= 0.00014682 RMS(Int)= 0.02894841 Iteration 62 RMS(Cart)= 0.00014441 RMS(Int)= 0.02879047 Iteration 63 RMS(Cart)= 0.00014207 RMS(Int)= 0.02863509 Iteration 64 RMS(Cart)= 0.00013979 RMS(Int)= 0.02848220 Iteration 65 RMS(Cart)= 0.00013757 RMS(Int)= 0.02833174 Iteration 66 RMS(Cart)= 0.00013542 RMS(Int)= 0.02818364 Iteration 67 RMS(Cart)= 0.00013332 RMS(Int)= 0.02803783 Iteration 68 RMS(Cart)= 0.00013127 RMS(Int)= 0.02789426 Iteration 69 RMS(Cart)= 0.00012928 RMS(Int)= 0.02775287 Iteration 70 RMS(Cart)= 0.00012734 RMS(Int)= 0.02761360 Iteration 71 RMS(Cart)= 0.00012545 RMS(Int)= 0.02747640 Iteration 72 RMS(Cart)= 0.00012360 RMS(Int)= 0.02734122 Iteration 73 RMS(Cart)= 0.00012180 RMS(Int)= 0.02720801 Iteration 74 RMS(Cart)= 0.00012005 RMS(Int)= 0.02707671 Iteration 75 RMS(Cart)= 0.00011834 RMS(Int)= 0.02694729 Iteration 76 RMS(Cart)= 0.00011666 RMS(Int)= 0.02681970 Iteration 77 RMS(Cart)= 0.00011503 RMS(Int)= 0.02669389 Iteration 78 RMS(Cart)= 0.00011344 RMS(Int)= 0.02656982 Iteration 79 RMS(Cart)= 0.00011189 RMS(Int)= 0.02644745 Iteration 80 RMS(Cart)= 0.00011037 RMS(Int)= 0.02632675 Iteration 81 RMS(Cart)= 0.00010888 RMS(Int)= 0.02620766 Iteration 82 RMS(Cart)= 0.00010743 RMS(Int)= 0.02609017 Iteration 83 RMS(Cart)= 0.00010601 RMS(Int)= 0.02597423 Iteration 84 RMS(Cart)= 0.00010462 RMS(Int)= 0.02585981 Iteration 85 RMS(Cart)= 0.00010327 RMS(Int)= 0.02574686 Iteration 86 RMS(Cart)= 0.00010194 RMS(Int)= 0.02563538 Iteration 87 RMS(Cart)= 0.00010064 RMS(Int)= 0.02552531 Iteration 88 RMS(Cart)= 0.00009937 RMS(Int)= 0.02541663 Iteration 89 RMS(Cart)= 0.00009813 RMS(Int)= 0.02530931 Iteration 90 RMS(Cart)= 0.00009691 RMS(Int)= 0.02520332 Iteration 91 RMS(Cart)= 0.00009572 RMS(Int)= 0.02509864 Iteration 92 RMS(Cart)= 0.00009455 RMS(Int)= 0.02499523 Iteration 93 RMS(Cart)= 0.00009341 RMS(Int)= 0.02489307 Iteration 94 RMS(Cart)= 0.00009229 RMS(Int)= 0.02479214 Iteration 95 RMS(Cart)= 0.00009119 RMS(Int)= 0.02469241 Iteration 96 RMS(Cart)= 0.00009012 RMS(Int)= 0.02459386 Iteration 97 RMS(Cart)= 0.00008906 RMS(Int)= 0.02449646 Iteration 98 RMS(Cart)= 0.00008803 RMS(Int)= 0.02440019 Iteration 99 RMS(Cart)= 0.00008702 RMS(Int)= 0.02430502 Iteration100 RMS(Cart)= 0.00008602 RMS(Int)= 0.02421095 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 9.84D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02986191 RMS(Int)= 0.01890482 Iteration 2 RMS(Cart)= 0.01259440 RMS(Int)= 0.00510348 Iteration 3 RMS(Cart)= 0.00292950 RMS(Int)= 0.00183775 Iteration 4 RMS(Cart)= 0.00122972 RMS(Int)= 0.00107955 Iteration 5 RMS(Cart)= 0.00006148 RMS(Int)= 0.00106709 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00106709 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106709 ITry= 4 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67960 0.00045 -0.02445 0.00442 -0.02325 2.65635 R2 2.63688 -0.00959 -0.01212 -0.00378 -0.01485 2.62203 R3 2.99195 -0.05761 -0.00327 -0.10491 -0.07727 2.91468 R4 2.62527 -0.00155 -0.00659 0.00678 -0.00193 2.62334 R5 2.90851 -0.06032 -0.00949 -0.11723 -0.09212 2.81639 R6 2.64697 0.00288 -0.00279 0.00935 0.00384 2.65081 R7 2.05711 -0.00075 -0.00426 -0.00266 -0.00612 2.05100 R8 2.62984 0.00409 0.00275 0.00935 0.00947 2.63931 R9 2.06153 -0.00088 -0.00315 -0.00377 -0.00579 2.05575 R10 2.64542 0.00449 -0.00333 0.01229 0.00537 2.65078 R11 2.06008 -0.00070 -0.00348 -0.00321 -0.00573 2.05435 R12 2.05916 -0.00147 -0.00524 -0.00323 -0.00750 2.05166 R13 2.20568 0.02712 0.02373 0.09281 0.08870 2.29438 R14 3.13475 0.02111 0.06482 0.07941 0.12165 3.25640 R15 2.36904 0.00576 -0.05720 0.06389 -0.01247 2.35657 R16 2.36114 0.03114 0.05659 0.10857 0.13259 2.49373 R17 3.08462 0.04752 0.06163 0.09843 0.13170 3.21632 R18 2.42799 -0.00420 -0.03421 -0.00728 -0.03930 2.38869 R19 2.81392 -0.00484 -0.03731 -0.01830 -0.05012 2.76380 R20 2.98782 0.00351 -0.11219 -0.01526 -0.12288 2.86494 A1 2.08915 0.00455 0.00587 0.01142 0.01437 2.10352 A2 1.89497 0.00986 0.00622 0.01565 0.01522 1.91018 A3 2.29907 -0.01441 -0.01209 -0.02707 -0.02959 2.26948 A4 2.09856 0.00198 0.00281 0.00348 0.00574 2.10430 A5 1.89230 0.00445 0.00222 0.00989 0.00718 1.89948 A6 2.29232 -0.00643 -0.00503 -0.01337 -0.01292 2.27940 A7 2.08763 -0.00400 -0.00137 -0.01124 -0.00964 2.07799 A8 2.11268 0.00187 0.00101 0.00631 0.00563 2.11831 A9 2.08287 0.00214 0.00036 0.00493 0.00401 2.08688 A10 2.10051 0.00023 -0.00340 0.00479 -0.00017 2.10033 A11 2.08322 0.00009 0.00101 -0.00096 0.00040 2.08362 A12 2.09946 -0.00032 0.00239 -0.00383 -0.00023 2.09924 A13 2.10234 0.00064 -0.00244 0.00381 0.00011 2.10244 A14 2.10054 -0.00060 0.00233 -0.00379 -0.00027 2.10027 A15 2.08031 -0.00004 0.00012 -0.00002 0.00016 2.08047 A16 2.08819 -0.00340 -0.00147 -0.01226 -0.01042 2.07777 A17 2.11832 0.00162 0.00177 0.00771 0.00735 2.12567 A18 2.07668 0.00178 -0.00030 0.00455 0.00307 2.07974 A19 2.30166 0.01543 0.01410 0.10486 0.08532 2.38699 A20 1.97192 0.00567 0.01806 0.01503 0.02913 2.00105 A21 1.50216 0.00157 0.06682 0.04073 0.09643 1.59859 A22 2.00942 -0.02118 -0.03221 -0.12073 -0.11574 1.89369 A23 0.80606 0.01495 -0.05110 0.07911 0.00710 0.81316 A24 2.38713 0.02217 0.04086 0.11729 0.12225 2.50937 A25 2.02326 0.00214 0.02434 0.01811 0.03760 2.06086 A26 1.64476 0.00104 0.07040 0.00981 0.07723 1.72199 A27 1.87273 -0.02433 -0.06522 -0.13566 -0.16021 1.71253 A28 0.74728 0.02158 -0.02851 0.11458 0.05221 0.79949 A29 1.64233 -0.02212 -0.05083 -0.05868 -0.08912 1.55320 A30 1.65688 -0.02031 0.00555 -0.09241 -0.06030 1.59659 A31 2.98367 0.04249 0.04531 0.15122 0.14970 3.13337 A32 1.35373 0.04249 0.01635 0.14287 0.11486 1.46860 A33 1.63062 -0.00015 0.02892 0.00784 0.03420 1.66482 A34 3.47408 0.00724 0.08488 0.05576 0.12556 3.59964 A35 3.66803 0.00318 0.09474 0.02792 0.11483 3.78285 A36 2.99606 0.02037 -0.03448 0.08419 0.02574 3.02180 A37 3.23249 0.00610 0.01134 0.08485 0.07066 3.30315 A38 3.22631 0.00391 0.00946 0.05450 0.04716 3.27347 A39 3.17392 -0.00021 0.00292 -0.00835 -0.00171 3.17222 D1 -0.00255 -0.00013 -0.00072 -0.00424 -0.00323 -0.00578 D2 3.14054 -0.00007 -0.00047 -0.00420 -0.00294 3.13761 D3 3.13912 -0.00006 -0.00061 -0.00091 -0.00115 3.13798 D4 -0.00096 -0.00001 -0.00036 -0.00086 -0.00085 -0.00182 D5 0.00132 0.00007 0.00042 0.00334 0.00234 0.00367 D6 3.14126 -0.00001 -0.00001 0.00161 0.00083 -3.14109 D7 -3.14038 -0.00001 0.00028 -0.00090 -0.00022 -3.14060 D8 -0.00044 -0.00009 -0.00016 -0.00263 -0.00173 -0.00217 D9 -3.11906 0.00491 0.00596 0.05151 0.04453 -3.07453 D10 0.00068 0.00004 0.00030 -0.00168 -0.00043 0.00026 D11 3.05138 -0.00606 -0.01104 -0.08652 -0.07109 2.98029 D12 0.02263 0.00498 0.00609 0.05539 0.04687 0.06950 D13 -3.14081 0.00012 0.00043 0.00221 0.00191 -3.13890 D14 -0.09012 -0.00599 -0.01091 -0.08264 -0.06875 -0.15887 D15 0.00207 0.00008 0.00053 0.00228 0.00186 0.00393 D16 -3.14091 0.00002 0.00014 0.00083 0.00060 -3.14031 D17 -3.14142 0.00002 0.00022 0.00225 0.00152 -3.13990 D18 -0.00121 -0.00004 -0.00017 0.00080 0.00026 -0.00096 D19 -3.12649 0.00289 0.00391 0.03227 0.02804 -3.09845 D20 0.00100 -0.00005 0.00033 0.00324 0.00195 0.00295 D21 3.05787 -0.00396 -0.00913 -0.05126 -0.04521 3.01266 D22 0.01683 0.00295 0.00419 0.03229 0.02835 0.04518 D23 -3.13886 0.00000 0.00061 0.00326 0.00226 -3.13661 D24 -0.08199 -0.00391 -0.00885 -0.05124 -0.04490 -0.12689 D25 -0.00037 0.00000 -0.00005 0.00052 0.00026 -0.00011 D26 3.14087 -0.00002 -0.00018 -0.00050 -0.00045 3.14042 D27 -3.14061 0.00006 0.00033 0.00194 0.00150 -3.13910 D28 0.00064 0.00004 0.00020 0.00093 0.00079 0.00143 D29 -0.00085 -0.00005 -0.00025 -0.00140 -0.00109 -0.00195 D30 -3.14157 -0.00001 -0.00002 -0.00088 -0.00051 3.14111 D31 3.14109 -0.00003 -0.00011 -0.00037 -0.00037 3.14072 D32 0.00037 0.00001 0.00012 0.00014 0.00022 0.00059 D33 0.00036 0.00002 0.00006 -0.00056 -0.00021 0.00016 D34 -3.13962 0.00010 0.00048 0.00113 0.00126 -3.13836 D35 3.14109 -0.00003 -0.00017 -0.00107 -0.00079 3.14030 D36 0.00111 0.00005 0.00025 0.00061 0.00068 0.00179 D37 -0.00009 -0.00007 -0.00010 0.00308 0.00125 0.00117 D38 3.13172 0.00231 0.00168 0.00978 0.01042 -3.14104 D39 3.12353 -0.00364 -0.00462 -0.03795 -0.02901 3.09452 D40 -0.02785 -0.00126 -0.00284 -0.03126 -0.01984 -0.04769 D41 -0.00051 0.00007 -0.00012 -0.00373 -0.00186 -0.00237 D42 -3.08004 0.00166 0.00321 0.01328 0.01158 -3.06846 D43 3.10875 0.00028 -0.00304 0.00462 -0.00015 3.10859 D44 3.13096 -0.00173 -0.00251 -0.02287 -0.01573 3.11523 D45 0.05143 -0.00014 0.00082 -0.00586 -0.00230 0.04914 D46 -0.04296 -0.00152 -0.00543 -0.01451 -0.01403 -0.05699 Item Value Threshold Converged? Maximum Force 0.060317 0.000450 NO RMS Force 0.013721 0.000300 NO Maximum Displacement 0.146730 0.001800 NO RMS Displacement 0.046338 0.001200 NO Predicted change in Energy=-4.309522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.489166 -0.953868 0.049473 2 6 0 -2.083531 -0.950066 0.060181 3 6 0 -1.380763 0.247119 0.059805 4 6 0 -2.093249 1.455434 0.053396 5 6 0 -3.489893 1.450893 0.047354 6 6 0 -4.197077 0.239468 0.045264 7 6 0 -3.998701 -2.409655 0.047301 8 6 0 -1.598676 -2.359342 0.068099 9 1 0 -0.295597 0.265250 0.066809 10 1 0 -1.547823 2.396675 0.054182 11 1 0 -4.042006 2.387358 0.042844 12 1 0 -5.282537 0.260579 0.037482 13 1 0 -5.073690 -2.970468 -0.015969 14 1 0 -0.515918 -3.112402 0.112247 15 16 0 -2.757967 -3.605444 0.058566 16 1 0 -5.172939 -2.035668 0.238124 17 1 0 -0.363717 -2.136660 -0.083826 18 8 0 -3.745349 -4.684354 0.051360 19 8 0 -1.548605 -4.519030 0.023258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405680 0.000000 3 C 2.426486 1.388213 0.000000 4 C 2.784481 2.405529 1.402747 0.000000 5 C 2.404762 2.782556 2.428508 1.396664 0.000000 6 C 1.387518 2.425342 2.816361 2.429965 1.402734 7 C 1.542383 2.407995 3.729906 4.309257 3.893933 8 C 2.355771 1.490372 2.615568 3.846730 4.253824 9 H 3.418396 2.161885 1.085340 2.155984 3.407293 10 H 3.872334 3.389350 2.156046 1.087854 2.160135 11 H 3.386661 3.869667 3.415132 2.160151 1.087114 12 H 2.165920 3.420500 3.901861 3.405803 2.151864 13 H 2.565477 3.609553 4.898603 5.336333 4.696898 14 H 3.674698 2.671295 3.469451 4.832862 5.447237 15 S 2.750561 2.739689 4.091324 5.104347 5.109049 16 H 2.010217 3.279426 4.429843 4.659014 3.876228 17 H 3.344428 2.094399 2.595654 3.989142 4.760328 18 O 3.739273 4.087374 5.469073 6.358178 6.140564 19 O 4.059168 3.609018 4.769243 5.999313 6.277671 6 7 8 9 10 6 C 0.000000 7 C 2.656541 0.000000 8 C 3.675054 2.400642 0.000000 9 H 3.901624 4.568203 2.930274 0.000000 10 H 3.416455 5.395151 4.756310 2.472085 0.000000 11 H 2.153482 4.797211 5.338695 4.305751 2.494226 12 H 1.085694 2.962851 4.520593 4.987029 4.302473 13 H 3.328045 1.214132 3.529343 5.771212 6.422062 14 H 4.979000 3.553568 1.319626 3.385135 5.605188 15 S 4.105430 1.723211 1.702003 4.587549 6.122900 16 H 2.483092 1.247043 3.592914 5.395557 5.728959 17 H 4.511906 3.647579 1.264039 2.407593 4.687461 18 O 4.944504 2.288768 3.164516 6.033209 7.414183 19 O 5.445933 3.233112 2.160733 4.945833 6.915774 11 12 13 14 15 11 H 0.000000 12 H 2.462140 0.000000 13 H 5.456568 3.238231 0.000000 14 H 6.533412 5.839799 4.561783 0.000000 15 S 6.128840 4.617362 2.402357 2.296248 0.000000 16 H 4.569497 2.307601 0.973789 4.781532 2.885919 17 H 5.832033 5.473232 4.783690 1.006818 2.812479 18 O 7.077937 5.178369 2.169431 3.592208 1.462539 19 O 7.342726 6.065239 3.850430 1.747273 1.516062 16 17 18 19 16 H 0.000000 17 H 4.821045 0.000000 18 O 3.014703 4.236090 0.000000 19 O 4.398756 2.662914 2.203135 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832432 -0.714227 0.005308 2 6 0 0.808495 0.691171 -0.009529 3 6 0 1.991573 1.417436 -0.010212 4 6 0 3.213711 0.728968 -0.000692 5 6 0 3.236736 -0.667470 0.009452 6 6 0 2.039506 -1.398424 0.012601 7 6 0 -0.613014 -1.252396 0.007752 8 6 0 -0.610070 1.148083 -0.020058 9 1 0 1.988285 2.502724 -0.020390 10 1 0 4.144002 1.292865 -0.002289 11 1 0 4.183914 -1.200972 0.016373 12 1 0 2.082034 -2.483230 0.023591 13 1 0 -1.152553 -2.338059 0.073710 14 1 0 -1.384317 2.215628 -0.068022 15 16 0 -1.833052 -0.035551 -0.008165 16 1 0 -0.215748 -2.419575 -0.179304 17 1 0 -0.411947 2.387637 0.128424 18 8 0 -2.892266 -1.044016 0.001034 19 8 0 -2.770365 1.155636 0.022818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7695448 0.6457114 0.5237175 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 337.7654100146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 0.000043 -0.000176 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.186662743803 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0055 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 -0.022082327 -0.051371227 -0.007247656 2 6 0.017021782 -0.046650586 0.004473939 3 6 0.006577512 0.000284074 0.000488413 4 6 -0.003601163 0.000785298 -0.000077664 5 6 0.003924107 0.002063133 0.000166839 6 6 -0.007204177 -0.003577976 -0.000298743 7 6 0.011555411 0.067591355 0.007197841 8 6 0.010030523 0.067929792 -0.004147854 9 1 0.000022238 -0.000029411 0.000079036 10 1 -0.000345986 0.000117582 -0.000059306 11 1 0.000366037 0.000391075 0.000025824 12 1 0.000009630 -0.000134165 -0.000213005 13 1 -0.002801926 -0.011673820 -0.015180056 14 1 -0.001260464 0.001450949 0.004699157 15 16 0.007655034 0.008303575 -0.003017561 16 1 0.000635773 -0.004607701 0.013307268 17 1 -0.013635849 -0.017186082 -0.002862187 18 8 -0.027453821 -0.005772567 0.001875883 19 8 0.020587666 -0.007913297 0.000789831 ------------------------------------------------------------------- Cartesian Forces: Max 0.067929792 RMS 0.017669674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052704195 RMS 0.008950763 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.85D-02 DEPred=-4.31D-02 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.4270D+00 1.5950D+00 Trust test= 8.93D-01 RLast= 5.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00922 0.00986 0.01630 0.01653 0.01811 Eigenvalues --- 0.02085 0.02127 0.02134 0.02190 0.02224 Eigenvalues --- 0.02240 0.02449 0.02602 0.03339 0.04452 Eigenvalues --- 0.05561 0.07210 0.09795 0.14612 0.15853 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16217 Eigenvalues --- 0.17184 0.19082 0.20201 0.22001 0.22732 Eigenvalues --- 0.23086 0.23795 0.24686 0.28287 0.33640 Eigenvalues --- 0.33654 0.33787 0.33806 0.34098 0.35095 Eigenvalues --- 0.36931 0.39396 0.41913 0.43553 0.44432 Eigenvalues --- 0.46461 0.47746 0.50558 0.55550 0.67552 Eigenvalues --- 1.09301 RFO step: Lambda=-4.24800745D-02 EMin= 9.21559413D-03 Quartic linear search produced a step of 0.45360. Iteration 1 RMS(Cart)= 0.00749811 RMS(Int)= 0.43698673 Iteration 2 RMS(Cart)= 0.06511828 RMS(Int)= 0.43147758 Iteration 3 RMS(Cart)= 0.00930114 RMS(Int)= 0.43159273 Iteration 4 RMS(Cart)= 0.00023673 RMS(Int)= 0.43160920 Iteration 5 RMS(Cart)= 0.00001015 RMS(Int)= 0.43161119 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.43161141 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.43161144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65635 0.01619 -0.01055 0.04174 0.04697 2.70332 R2 2.62203 0.00018 -0.00674 -0.00054 -0.00741 2.61462 R3 2.91468 -0.05270 -0.03505 -0.15209 -0.18070 2.73398 R4 2.62334 0.00250 -0.00088 0.00583 0.00474 2.62809 R5 2.81639 -0.04402 -0.04178 -0.12625 -0.16337 2.65302 R6 2.65081 0.00300 0.00174 0.00694 0.00879 2.65960 R7 2.05100 0.00002 -0.00277 -0.00112 -0.00390 2.04710 R8 2.63931 0.00006 0.00430 0.00012 0.00474 2.64405 R9 2.05575 -0.00007 -0.00263 -0.00120 -0.00382 2.05192 R10 2.65078 0.00413 0.00244 0.00952 0.01215 2.66294 R11 2.05435 0.00015 -0.00260 -0.00056 -0.00316 2.05119 R12 2.05166 -0.00001 -0.00340 -0.00124 -0.00464 2.04702 R13 2.29438 0.00866 0.04023 0.03450 0.07474 2.36911 R14 3.25640 -0.00147 0.05518 0.02243 0.06692 3.32331 R15 2.35657 0.00006 -0.00566 -0.01201 -0.01767 2.33890 R16 2.49373 -0.00171 0.06014 0.01023 0.07038 2.56411 R17 3.21632 0.00404 0.05974 0.02743 0.07568 3.29200 R18 2.38869 -0.01601 -0.01783 -0.10331 -0.12113 2.26755 R19 2.76380 0.02278 -0.02274 0.03747 0.01473 2.77853 R20 2.86494 0.02117 -0.05574 0.07691 0.02118 2.88612 A1 2.10352 0.00039 0.00652 0.00473 0.00887 2.11239 A2 1.91018 0.00409 0.00690 0.01056 0.02265 1.93283 A3 2.26948 -0.00448 -0.01342 -0.01531 -0.03155 2.23794 A4 2.10430 -0.00103 0.00261 -0.00186 -0.00098 2.10332 A5 1.89948 0.00259 0.00325 0.00663 0.01397 1.91345 A6 2.27940 -0.00156 -0.00586 -0.00477 -0.01299 2.26641 A7 2.07799 -0.00236 -0.00437 -0.01036 -0.01406 2.06394 A8 2.11831 0.00115 0.00255 0.00554 0.00776 2.12607 A9 2.08688 0.00121 0.00182 0.00481 0.00627 2.09315 A10 2.10033 0.00296 -0.00008 0.01058 0.01171 2.11204 A11 2.08362 -0.00111 0.00018 -0.00320 -0.00363 2.07999 A12 2.09924 -0.00185 -0.00010 -0.00738 -0.00809 2.09115 A13 2.10244 0.00247 0.00005 0.00801 0.00935 2.11180 A14 2.10027 -0.00177 -0.00012 -0.00697 -0.00774 2.09253 A15 2.08047 -0.00071 0.00007 -0.00104 -0.00162 2.07885 A16 2.07777 -0.00244 -0.00473 -0.01114 -0.01504 2.06273 A17 2.12567 0.00108 0.00333 0.00543 0.00837 2.13404 A18 2.07974 0.00136 0.00139 0.00570 0.00663 2.08637 A19 2.38699 0.00816 0.03870 0.04064 0.07273 2.45971 A20 2.00105 -0.00122 0.01321 0.00466 -0.00063 2.00041 A21 1.59859 0.00757 0.04374 0.09601 0.16147 1.76007 A22 1.89369 -0.00729 -0.05250 -0.05077 -0.08505 1.80864 A23 0.81316 0.00431 0.00322 0.01607 0.04769 0.86085 A24 2.50937 0.00623 0.05545 0.03674 0.10427 2.61364 A25 2.06086 -0.00574 0.01705 -0.00527 -0.00591 2.05495 A26 1.72199 0.01581 0.03503 0.14353 0.18730 1.90929 A27 1.71253 -0.00056 -0.07267 -0.03231 -0.09822 1.61431 A28 0.79949 -0.00854 0.02368 -0.08746 -0.06401 0.73547 A29 1.55320 0.00028 -0.04043 -0.01662 -0.03069 1.52251 A30 1.59659 -0.01479 -0.02735 -0.04744 0.00570 1.60229 A31 3.13337 0.01455 0.06791 0.06424 -0.00865 3.12472 A32 1.46860 -0.00110 0.05210 -0.02839 -0.02057 1.44803 A33 1.66482 0.01557 0.01551 0.09225 0.04555 1.71037 A34 3.59964 0.00635 0.05696 0.10067 0.16084 3.76048 A35 3.78285 0.01007 0.05209 0.13827 0.18139 3.96424 A36 3.02180 -0.00082 0.01168 -0.04501 -0.05126 2.97054 A37 3.30315 0.01008 0.03205 0.20704 0.23161 3.53477 A38 3.27347 0.00463 0.02139 0.09482 0.12737 3.40084 A39 3.17222 -0.00203 -0.00077 -0.03874 -0.03771 3.13451 D1 -0.00578 -0.00019 -0.00147 -0.00924 -0.01447 -0.02025 D2 3.13761 -0.00025 -0.00133 -0.01286 -0.01855 3.11905 D3 3.13798 0.00017 -0.00052 0.00066 -0.00852 3.12945 D4 -0.00182 0.00011 -0.00039 -0.00296 -0.01261 -0.01442 D5 0.00367 0.00018 0.00106 0.00827 0.01086 0.01452 D6 -3.14109 0.00007 0.00038 0.00427 0.00383 -3.13726 D7 -3.14060 -0.00025 -0.00010 -0.00387 0.00386 -3.13673 D8 -0.00217 -0.00036 -0.00078 -0.00788 -0.00316 -0.00533 D9 -3.07453 0.00793 0.02020 0.11970 0.14562 -2.92891 D10 0.00026 -0.00050 -0.00019 -0.00715 -0.00901 -0.00875 D11 2.98029 -0.01058 -0.03225 -0.21419 -0.24062 2.73967 D12 0.06950 0.00832 0.02126 0.13080 0.15203 0.22153 D13 -3.13890 -0.00011 0.00087 0.00395 -0.00260 -3.14150 D14 -0.15887 -0.01018 -0.03118 -0.20309 -0.23421 -0.39308 D15 0.00393 0.00006 0.00085 0.00377 0.00776 0.01169 D16 -3.14031 -0.00001 0.00027 0.00043 0.00158 -3.13873 D17 -3.13990 0.00013 0.00069 0.00829 0.01281 -3.12709 D18 -0.00096 0.00007 0.00012 0.00496 0.00663 0.00567 D19 -3.09845 0.00326 0.01272 0.05351 0.02602 -3.07243 D20 0.00295 0.00029 0.00088 0.01258 0.03050 0.03345 D21 3.01266 -0.00435 -0.02051 -0.08223 -0.09687 2.91579 D22 0.04518 0.00319 0.01286 0.04940 0.02141 0.06660 D23 -3.13661 0.00022 0.00102 0.00848 0.02589 -3.11071 D24 -0.12689 -0.00441 -0.02037 -0.08634 -0.10147 -0.22837 D25 -0.00011 0.00007 0.00012 0.00233 0.00172 0.00161 D26 3.14042 0.00001 -0.00021 -0.00064 -0.00208 3.13834 D27 -3.13910 0.00013 0.00068 0.00561 0.00778 -3.13133 D28 0.00143 0.00007 0.00036 0.00264 0.00398 0.00541 D29 -0.00195 -0.00009 -0.00050 -0.00321 -0.00514 -0.00709 D30 3.14111 -0.00007 -0.00023 -0.00262 -0.00265 3.13846 D31 3.14072 -0.00002 -0.00017 -0.00021 -0.00132 3.13939 D32 0.00059 -0.00001 0.00010 0.00037 0.00117 0.00176 D33 0.00016 -0.00005 -0.00009 -0.00215 -0.00128 -0.00112 D34 -3.13836 0.00006 0.00057 0.00175 0.00555 -3.13281 D35 3.14030 -0.00007 -0.00036 -0.00273 -0.00376 3.13654 D36 0.00179 0.00004 0.00031 0.00117 0.00306 0.00485 D37 0.00117 0.00055 0.00057 0.01182 0.02110 0.02227 D38 -3.14104 0.00163 0.00473 0.01646 0.02342 -3.11762 D39 3.09452 -0.00500 -0.01316 -0.07681 -0.07358 3.02094 D40 -0.04769 -0.00391 -0.00900 -0.07216 -0.07125 -0.11895 D41 -0.00237 -0.00050 -0.00084 -0.01425 -0.03002 -0.03239 D42 -3.06846 0.00080 0.00525 0.01050 3.13713 0.06866 D43 3.10859 0.00153 -0.00007 0.02449 0.00769 3.11628 D44 3.11523 -0.00207 -0.00714 -0.03735 -0.02404 3.09119 D45 0.04914 -0.00077 -0.00104 -0.01260 -3.14008 -3.09094 D46 -0.05699 -0.00003 -0.00636 0.00139 0.01367 -0.04332 Item Value Threshold Converged? Maximum Force 0.052704 0.000450 NO RMS Force 0.008951 0.000300 NO Maximum Displacement 0.461828 0.001800 NO RMS Displacement 0.074438 0.001200 NO Predicted change in Energy=-5.127177D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.492909 -0.960544 0.036899 2 6 0 -2.062628 -0.954825 0.063149 3 6 0 -1.361185 0.246044 0.061283 4 6 0 -2.095565 1.446572 0.047498 5 6 0 -3.494660 1.435686 0.037885 6 6 0 -4.210938 0.222148 0.033151 7 6 0 -3.999822 -2.315560 0.027816 8 6 0 -1.586086 -2.275096 0.091187 9 1 0 -0.278426 0.274976 0.078213 10 1 0 -1.563047 2.392855 0.048940 11 1 0 -4.042890 2.372474 0.030248 12 1 0 -5.293892 0.241243 0.017429 13 1 0 -5.061035 -2.956558 -0.158368 14 1 0 -0.547797 -3.145033 0.170249 15 16 0 -2.759109 -3.561875 0.036793 16 1 0 -5.137737 -2.141539 0.482513 17 1 0 -0.408746 -2.278773 -0.140557 18 8 0 -3.767203 -4.631116 -0.011776 19 8 0 -1.513530 -4.445261 0.063398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430533 0.000000 3 C 2.449632 1.390723 0.000000 4 C 2.783324 2.401675 1.407399 0.000000 5 C 2.396231 2.786736 2.442849 1.399171 0.000000 6 C 1.383597 2.449775 2.849991 2.444222 1.409166 7 C 1.446758 2.367608 3.677681 4.216660 3.785121 8 C 2.316671 1.403920 2.531327 3.756633 4.173176 9 H 3.443997 2.167029 1.083278 2.162308 3.419509 10 H 3.869083 3.384782 2.156317 1.085831 2.155789 11 H 3.378097 3.872137 3.422603 2.156309 1.085443 12 H 2.165228 3.445829 3.932954 3.418043 2.159710 13 H 2.545823 3.611986 4.898345 5.312622 4.667317 14 H 3.669259 2.665182 3.488965 4.847009 5.448350 15 S 2.702848 2.698609 4.056481 5.052223 5.051402 16 H 2.073350 3.322717 4.487798 4.724256 3.961557 17 H 3.358762 2.128300 2.706027 4.093767 4.832382 18 O 3.681128 4.052937 5.438836 6.303664 6.073124 19 O 4.007730 3.533363 4.693778 5.920534 6.205729 6 7 8 9 10 6 C 0.000000 7 C 2.546480 0.000000 8 C 3.623457 2.414906 0.000000 9 H 3.933125 4.534556 2.865834 0.000000 10 H 3.423966 5.301650 4.668199 2.477201 0.000000 11 H 2.156884 4.688233 5.257329 4.309640 2.479998 12 H 1.083237 2.865653 4.481654 5.015948 4.306928 13 H 3.295985 1.253681 3.549920 5.776861 6.394929 14 H 4.977480 3.553138 1.356867 3.431835 5.631488 15 S 4.052981 1.758622 1.742051 4.569127 6.073675 16 H 2.578353 1.237692 3.575639 5.442050 5.790261 17 H 4.554278 3.595209 1.199937 2.566413 4.815853 18 O 4.873714 2.327548 3.212274 6.020747 7.361940 19 O 5.390885 3.273919 2.171556 4.879174 6.838311 11 12 13 14 15 11 H 0.000000 12 H 2.471298 0.000000 13 H 5.428699 3.211084 0.000000 14 H 6.532853 5.832293 4.529109 0.000000 15 S 6.071626 4.570472 2.388171 2.254211 0.000000 16 H 4.666857 2.432764 1.039647 4.708721 2.806046 17 H 5.905107 5.499100 4.701436 0.930775 2.683656 18 O 7.009140 5.106027 2.121234 3.550514 1.470336 19 O 7.271883 6.021344 3.853597 1.623160 1.527267 16 17 18 19 16 H 0.000000 17 H 4.771835 0.000000 18 O 2.884558 4.102357 0.000000 19 O 4.314820 2.440454 2.262573 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801849 -0.720411 0.003541 2 6 0 0.778238 0.709858 -0.010500 3 6 0 1.964428 1.435765 0.000604 4 6 0 3.179758 0.726096 0.011385 5 6 0 3.197605 -0.672959 0.009041 6 6 0 1.999036 -1.414013 0.004377 7 6 0 -0.542480 -1.255095 0.004626 8 6 0 -0.551472 1.159417 -0.038056 9 1 0 1.971143 2.518996 -0.007017 10 1 0 4.114897 1.277922 0.017050 11 1 0 4.145440 -1.201886 0.014545 12 1 0 2.040344 -2.496443 0.010917 13 1 0 -1.162003 -2.330802 0.180017 14 1 0 -1.442363 2.180268 -0.110623 15 16 0 -1.814006 -0.040199 0.002845 16 1 0 -0.343957 -2.385255 -0.459281 17 1 0 -0.579935 2.334403 0.203706 18 8 0 -2.862421 -1.070412 0.039917 19 8 0 -2.722734 1.187164 -0.015536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7121204 0.6635681 0.5335198 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 338.8571241777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000222 -0.000025 0.000107 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.156885669350 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0046 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 -0.004455035 -0.003660422 -0.013068469 2 6 -0.003668523 0.012533644 0.005758290 3 6 -0.002443117 0.003805682 0.000975176 4 6 -0.006951748 -0.001210598 0.000030998 5 6 0.006508817 0.000584604 0.000247953 6 6 0.001795406 0.005779233 -0.000913824 7 6 -0.028663175 -0.017621865 0.016072916 8 6 -0.001949504 -0.011372470 -0.011725135 9 1 -0.000223617 -0.000430681 -0.000001043 10 1 0.000225438 0.000798886 -0.000168407 11 1 -0.000048946 0.000586282 0.000089537 12 1 -0.000231178 -0.000251716 -0.000268307 13 1 0.011146249 0.014345119 -0.021853156 14 1 0.000975885 -0.031265948 0.017690830 15 16 0.005675151 0.024298830 0.007192808 16 1 0.013752333 -0.011072514 0.015398625 17 1 0.009816891 0.022968076 -0.015011121 18 8 -0.008296778 0.002449059 -0.001376071 19 8 0.007035449 -0.011263201 0.000928399 ------------------------------------------------------------------- Cartesian Forces: Max 0.031265948 RMS 0.010798946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029161496 RMS 0.007287077 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.98D-02 DEPred=-5.13D-01 R= 5.81D-02 Trust test= 5.81D-02 RLast= 4.50D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.251 exceeds DXMaxT= 0.714 but not scaled. Quartic linear search produced a step of 1.70767. Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08064123 RMS(Int)= 0.13317315 Iteration 2 RMS(Cart)= 0.04907044 RMS(Int)= 0.12648531 Iteration 3 RMS(Cart)= 0.00543023 RMS(Int)= 0.12643446 Iteration 4 RMS(Cart)= 0.00009123 RMS(Int)= 0.12644056 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.12644035 Iteration 6 RMS(Cart)= 0.00000925 RMS(Int)= 0.12643959 Iteration 7 RMS(Cart)= 0.00000898 RMS(Int)= 0.12643887 Iteration 8 RMS(Cart)= 0.00000894 RMS(Int)= 0.12643825 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.12643776 Iteration 10 RMS(Cart)= 0.00000890 RMS(Int)= 0.12643738 Iteration 11 RMS(Cart)= 0.00000888 RMS(Int)= 0.12643712 Iteration 12 RMS(Cart)= 0.00000887 RMS(Int)= 0.12643697 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.12643693 Iteration 14 RMS(Cart)= 0.00000883 RMS(Int)= 0.12643702 Iteration 15 RMS(Cart)= 0.00000882 RMS(Int)= 0.12643721 Iteration 16 RMS(Cart)= 0.00000880 RMS(Int)= 0.12643752 Iteration 17 RMS(Cart)= 0.00000879 RMS(Int)= 0.12643794 Iteration 18 RMS(Cart)= 0.00000877 RMS(Int)= 0.12643847 Iteration 19 RMS(Cart)= 0.00000875 RMS(Int)= 0.12643911 Iteration 20 RMS(Cart)= 0.00000874 RMS(Int)= 0.12643986 Iteration 21 RMS(Cart)= 0.00000872 RMS(Int)= 0.12644073 Iteration 22 RMS(Cart)= 0.00000870 RMS(Int)= 0.12644170 Iteration 23 RMS(Cart)= 0.00000869 RMS(Int)= 0.12644278 Iteration 24 RMS(Cart)= 0.00000867 RMS(Int)= 0.12644397 Iteration 25 RMS(Cart)= 0.00000865 RMS(Int)= 0.12644527 Iteration 26 RMS(Cart)= 0.00000864 RMS(Int)= 0.12644668 Iteration 27 RMS(Cart)= 0.00000862 RMS(Int)= 0.12644819 Iteration 28 RMS(Cart)= 0.00000861 RMS(Int)= 0.12644981 Iteration 29 RMS(Cart)= 0.00000859 RMS(Int)= 0.12645154 Iteration 30 RMS(Cart)= 0.00000857 RMS(Int)= 0.12645337 Iteration 31 RMS(Cart)= 0.00000856 RMS(Int)= 0.12645530 Iteration 32 RMS(Cart)= 0.00000854 RMS(Int)= 0.12645734 Iteration 33 RMS(Cart)= 0.00000852 RMS(Int)= 0.12645948 Iteration 34 RMS(Cart)= 0.00000851 RMS(Int)= 0.12646173 Iteration 35 RMS(Cart)= 0.00000849 RMS(Int)= 0.12646408 Iteration 36 RMS(Cart)= 0.00000848 RMS(Int)= 0.12646653 Iteration 37 RMS(Cart)= 0.00000846 RMS(Int)= 0.12646908 Iteration 38 RMS(Cart)= 0.00000844 RMS(Int)= 0.12647173 Iteration 39 RMS(Cart)= 0.00000843 RMS(Int)= 0.12647448 Iteration 40 RMS(Cart)= 0.00000841 RMS(Int)= 0.12647733 Iteration 41 RMS(Cart)= 0.00000840 RMS(Int)= 0.12648029 Iteration 42 RMS(Cart)= 0.00000838 RMS(Int)= 0.12648333 Iteration 43 RMS(Cart)= 0.00000836 RMS(Int)= 0.12648648 Iteration 44 RMS(Cart)= 0.00000835 RMS(Int)= 0.12648973 Iteration 45 RMS(Cart)= 0.00000833 RMS(Int)= 0.12649307 Iteration 46 RMS(Cart)= 0.00000831 RMS(Int)= 0.12649651 Iteration 47 RMS(Cart)= 0.00000830 RMS(Int)= 0.12650004 Iteration 48 RMS(Cart)= 0.00000828 RMS(Int)= 0.12650367 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 0.12650740 Iteration 50 RMS(Cart)= 0.00000825 RMS(Int)= 0.12651122 Iteration 51 RMS(Cart)= 0.00000823 RMS(Int)= 0.12651513 Iteration 52 RMS(Cart)= 0.00000822 RMS(Int)= 0.12651913 Iteration 53 RMS(Cart)= 0.00000820 RMS(Int)= 0.12652323 Iteration 54 RMS(Cart)= 0.00000819 RMS(Int)= 0.12652742 Iteration 55 RMS(Cart)= 0.00000817 RMS(Int)= 0.12653170 Iteration 56 RMS(Cart)= 0.00000815 RMS(Int)= 0.12653608 Iteration 57 RMS(Cart)= 0.00000814 RMS(Int)= 0.12654054 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.12654510 Iteration 59 RMS(Cart)= 0.00000811 RMS(Int)= 0.12654974 Iteration 60 RMS(Cart)= 0.00000809 RMS(Int)= 0.12655447 Iteration 61 RMS(Cart)= 0.00000808 RMS(Int)= 0.12655929 Iteration 62 RMS(Cart)= 0.00000806 RMS(Int)= 0.12656420 Iteration 63 RMS(Cart)= 0.00000804 RMS(Int)= 0.12656920 Iteration 64 RMS(Cart)= 0.00000803 RMS(Int)= 0.12657428 Iteration 65 RMS(Cart)= 0.00000801 RMS(Int)= 0.12657945 Iteration 66 RMS(Cart)= 0.00000800 RMS(Int)= 0.12658471 Iteration 67 RMS(Cart)= 0.00000798 RMS(Int)= 0.12659005 Iteration 68 RMS(Cart)= 0.00000797 RMS(Int)= 0.12659547 Iteration 69 RMS(Cart)= 0.00000795 RMS(Int)= 0.12660098 Iteration 70 RMS(Cart)= 0.00000793 RMS(Int)= 0.12660657 Iteration 71 RMS(Cart)= 0.00000792 RMS(Int)= 0.12661225 Iteration 72 RMS(Cart)= 0.00000790 RMS(Int)= 0.12661801 Iteration 73 RMS(Cart)= 0.00000789 RMS(Int)= 0.12662385 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.12662978 Iteration 75 RMS(Cart)= 0.00000786 RMS(Int)= 0.12663578 Iteration 76 RMS(Cart)= 0.00000784 RMS(Int)= 0.12664187 Iteration 77 RMS(Cart)= 0.00000782 RMS(Int)= 0.12664803 Iteration 78 RMS(Cart)= 0.00000781 RMS(Int)= 0.12665428 Iteration 79 RMS(Cart)= 0.00000779 RMS(Int)= 0.12666060 Iteration 80 RMS(Cart)= 0.00000778 RMS(Int)= 0.12666701 Iteration 81 RMS(Cart)= 0.00000776 RMS(Int)= 0.12667349 Iteration 82 RMS(Cart)= 0.00000775 RMS(Int)= 0.12668005 Iteration 83 RMS(Cart)= 0.00000773 RMS(Int)= 0.12668669 Iteration 84 RMS(Cart)= 0.00000772 RMS(Int)= 0.12669340 Iteration 85 RMS(Cart)= 0.00000770 RMS(Int)= 0.12670019 Iteration 86 RMS(Cart)= 0.00000769 RMS(Int)= 0.12670706 Iteration 87 RMS(Cart)= 0.00000767 RMS(Int)= 0.12671400 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.12672101 Iteration 89 RMS(Cart)= 0.00000764 RMS(Int)= 0.12672810 Iteration 90 RMS(Cart)= 0.00000762 RMS(Int)= 0.12673527 Iteration 91 RMS(Cart)= 0.00000761 RMS(Int)= 0.12674250 Iteration 92 RMS(Cart)= 0.00000759 RMS(Int)= 0.12674981 Iteration 93 RMS(Cart)= 0.00000758 RMS(Int)= 0.12675720 Iteration 94 RMS(Cart)= 0.00000756 RMS(Int)= 0.12676465 Iteration 95 RMS(Cart)= 0.00000755 RMS(Int)= 0.12677218 Iteration 96 RMS(Cart)= 0.00000753 RMS(Int)= 0.12677977 Iteration 97 RMS(Cart)= 0.00000752 RMS(Int)= 0.12678744 Iteration 98 RMS(Cart)= 0.00000750 RMS(Int)= 0.12679518 Iteration 99 RMS(Cart)= 0.00000749 RMS(Int)= 0.12680298 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.12681086 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.04108900 RMS(Int)= 0.73704556 XScale= 16.34498334 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.04112517 RMS(Int)= 0.72734601 XScale= 8.27912521 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.04155618 RMS(Int)= 0.72023457 XScale= 5.61764408 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.04349353 RMS(Int)= 0.71519205 XScale= 4.26046527 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.05284114 RMS(Int)= 0.71149117 XScale= 3.35697614 RedQX1 iteration 1 Try 6 RMS(Cart)= 0.02740560 RMS(Int)= 0.70976923 XScale= 3.18179613 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00208103 RMS(Int)= 0.70962941 XScale= 3.17469289 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00219400 RMS(Int)= 0.70948799 XScale= 3.16739472 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00235397 RMS(Int)= 0.70934562 XScale= 3.15994911 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.00261536 RMS(Int)= 0.70920554 XScale= 3.15256655 RedQX1 iteration 2 Try 5 RMS(Cart)= 0.00323094 RMS(Int)= 0.70908822 XScale= 3.14640233 RedQX1 iteration 2 Try 6 RMS(Cart)= 0.00129300 RMS(Int)= 0.70914056 XScale= 3.15184550 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00016969 RMS(Int)= 0.70915037 XScale= 3.15327193 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00019205 RMS(Int)= 0.70916104 XScale= 3.15492599 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00022540 RMS(Int)= 0.70917276 XScale= 3.15690810 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00028277 RMS(Int)= 0.70918587 XScale= 3.15942802 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00042142 RMS(Int)= 0.70920086 XScale= 3.16313888 RedQX1 iteration 3 Try 6 RMS(Cart)= 0.00020663 RMS(Int)= 0.70919797 XScale= 3.16455464 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.70919645 XScale= 3.16455007 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.70919467 XScale= 3.16452331 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00002515 RMS(Int)= 0.70919249 XScale= 3.16446183 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00003234 RMS(Int)= 0.70918963 XScale= 3.16433713 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00005272 RMS(Int)= 0.70918513 XScale= 3.16404894 RedQX1 iteration 4 Try 6 RMS(Cart)= 0.00003614 RMS(Int)= 0.70918275 XScale= 3.16380533 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.70918257 XScale= 3.16378566 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.70918239 XScale= 3.16376549 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.70918219 XScale= 3.16374486 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00000591 RMS(Int)= 0.70918197 XScale= 3.16372411 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00000858 RMS(Int)= 0.70918170 XScale= 3.16370506 RedQX1 iteration 5 Try 6 RMS(Cart)= 0.00000455 RMS(Int)= 0.70918163 XScale= 3.16371202 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.70918162 XScale= 3.16371351 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.70918161 XScale= 3.16371510 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.70918159 XScale= 3.16371680 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.70918156 XScale= 3.16371860 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00000176 RMS(Int)= 0.70918150 XScale= 3.16372035 RedQX1 iteration 6 Try 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.70918145 XScale= 3.16371948 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.70918144 XScale= 3.16371915 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.70918143 XScale= 3.16371876 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.70918142 XScale= 3.16371827 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.70918140 XScale= 3.16371761 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.70918138 XScale= 3.16371648 RedQX1 iteration 7 Try 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.70918136 XScale= 3.16371579 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.70918136 XScale= 3.16371572 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70332 0.00500 0.08020 0.00000 0.07983 2.78315 R2 2.61462 0.00485 -0.01265 0.00000 -0.01229 2.60233 R3 2.73398 0.00322 -0.30858 0.00000 -0.33581 2.39816 R4 2.62809 0.00193 0.00810 0.00000 0.01174 2.63982 R5 2.65302 0.01816 -0.27898 0.00000 -0.25514 2.39789 R6 2.65960 -0.00015 0.01501 0.00000 0.01522 2.67482 R7 2.04710 -0.00024 -0.00665 0.00000 -0.00665 2.04044 R8 2.64405 -0.00723 0.00809 0.00000 0.00464 2.64869 R9 2.05192 0.00081 -0.00653 0.00000 -0.00653 2.04540 R10 2.66294 0.00015 0.02076 0.00000 0.01750 2.68044 R11 2.05119 0.00053 -0.00539 0.00000 -0.00539 2.04580 R12 2.04702 0.00023 -0.00793 0.00000 -0.00793 2.03909 R13 2.36911 -0.01352 0.12763 0.00000 0.12763 2.49674 R14 3.32331 -0.00626 0.11427 0.00000 0.09540 3.41872 R15 2.33890 -0.00854 -0.03017 0.00000 -0.03017 2.30873 R16 2.56411 0.02182 0.12018 0.00000 0.12018 2.68429 R17 3.29200 -0.00454 0.12923 0.00000 0.15403 3.44603 R18 2.26755 0.01246 -0.20686 0.00000 -0.20686 2.06070 R19 2.77853 0.00395 0.02516 0.00000 0.02516 2.80369 R20 2.88612 0.01227 0.03616 0.00000 0.03616 2.92228 A1 2.11239 -0.00319 0.01514 0.00000 0.02213 2.13452 A2 1.93283 -0.00047 0.03867 0.00000 0.02952 1.96235 A3 2.23794 0.00366 -0.05387 0.00000 -0.05994 2.17800 A4 2.10332 -0.00237 -0.00167 0.00000 -0.01479 2.08853 A5 1.91345 -0.00107 0.02385 0.00000 0.05941 1.97285 A6 2.26641 0.00344 -0.02218 0.00000 -0.04477 2.22164 A7 2.06394 0.00218 -0.02400 0.00000 -0.01692 2.04702 A8 2.12607 -0.00152 0.01325 0.00000 0.00898 2.13505 A9 2.09315 -0.00065 0.01070 0.00000 0.00722 2.10037 A10 2.11204 0.00114 0.01999 0.00000 0.02024 2.13228 A11 2.07999 -0.00037 -0.00620 0.00000 -0.00632 2.07367 A12 2.09115 -0.00077 -0.01381 0.00000 -0.01394 2.07721 A13 2.11180 0.00025 0.01597 0.00000 0.01275 2.12455 A14 2.09253 -0.00039 -0.01323 0.00000 -0.01176 2.08076 A15 2.07885 0.00014 -0.00276 0.00000 -0.00137 2.07748 A16 2.06273 0.00200 -0.02568 0.00000 -0.02503 2.03770 A17 2.13404 -0.00126 0.01429 0.00000 0.01298 2.14702 A18 2.08637 -0.00073 0.01132 0.00000 0.01139 2.09776 A19 2.45971 -0.01170 0.12420 0.00000 0.15110 2.61081 A20 2.00041 0.00071 -0.00108 0.00000 -0.01518 1.98524 A21 1.76007 0.00755 0.27574 0.00000 0.29089 2.05096 A22 1.80864 0.00910 -0.14524 0.00000 -0.14318 1.66545 A23 0.86085 -0.00115 0.08145 0.00000 0.09991 0.96076 A24 2.61364 0.01819 0.17805 0.00000 -0.33985 2.27379 A25 2.05495 -0.00572 -0.01009 0.00000 -0.10664 1.94831 A26 1.90929 -0.01020 0.31985 0.00000 0.57216 2.48146 A27 1.61431 -0.01259 -0.16773 0.00000 -0.17644 1.43787 A28 0.73547 0.02916 -0.10931 0.00000 0.30885 1.04433 A29 1.52251 0.00653 -0.05241 0.00000 -0.03006 1.49245 A30 1.60229 -0.01351 0.00974 0.00000 -0.00274 1.59955 A31 3.12472 -0.00702 -0.01478 0.00000 -0.03360 3.09112 A32 1.44803 0.00505 -0.03513 0.00000 -0.04564 1.40239 A33 1.71037 0.00193 0.07778 0.00000 0.07911 1.78947 A34 3.76048 0.00826 0.27466 0.00000 0.27571 4.03619 A35 3.96424 -0.01592 0.30976 0.00000 0.46553 4.42977 A36 2.97054 0.01158 -0.08754 0.00000 -0.07570 2.89484 A37 3.53477 0.01547 0.39552 0.00000 0.47208 4.00685 A38 3.40084 0.00529 0.21750 0.00000 -0.09201 3.30883 A39 3.13451 -0.00208 -0.06439 0.00000 -0.09149 3.04302 D1 -0.02025 0.00014 -0.02471 0.00000 0.08284 0.06258 D2 3.11905 -0.00004 -0.03168 0.00000 0.10284 -3.06129 D3 3.12945 0.00118 -0.01455 0.00000 0.20683 -2.94690 D4 -0.01442 0.00099 -0.02153 0.00000 0.22684 0.21241 D5 0.01452 0.00010 0.01854 0.00000 -0.03655 -0.02203 D6 -3.13726 0.00022 0.00654 0.00000 0.01373 -3.12354 D7 -3.13673 -0.00117 0.00660 0.00000 -0.17570 2.97076 D8 -0.00533 -0.00105 -0.00540 0.00000 -0.12542 -0.13075 D9 -2.92891 0.01140 0.24866 0.00000 0.13056 -2.79836 D10 -0.00875 -0.00130 -0.01539 0.00000 0.04571 0.03695 D11 2.73967 -0.01678 -0.41090 0.00000 -0.42637 2.31329 D12 0.22153 0.01257 0.25962 0.00000 0.25770 0.47923 D13 -3.14150 -0.00013 -0.00443 0.00000 0.17285 -2.96864 D14 -0.39308 -0.01560 -0.39995 0.00000 -0.29923 -0.69231 D15 0.01169 -0.00022 0.01326 0.00000 -0.06896 -0.05726 D16 -3.13873 -0.00008 0.00270 0.00000 -0.01853 3.12593 D17 -3.12709 0.00001 0.02188 0.00000 -0.09226 3.06383 D18 0.00567 0.00016 0.01132 0.00000 -0.04184 -0.03617 D19 -3.07243 0.00693 0.04443 0.00000 1.00134 -2.07108 D20 0.03345 -0.00040 0.05208 0.00000 -0.38403 -0.35058 D21 2.91579 -0.00569 -0.16542 0.00000 -0.29202 2.62378 D22 0.06660 0.00672 0.03657 0.00000 1.02327 1.08986 D23 -3.11071 -0.00062 0.04422 0.00000 -0.36210 2.81037 D24 -0.22837 -0.00591 -0.17328 0.00000 -0.27009 -0.49846 D25 0.00161 0.00019 0.00294 0.00000 0.01532 0.01693 D26 3.13834 0.00016 -0.00355 0.00000 0.02762 -3.11722 D27 -3.13133 0.00005 0.01328 0.00000 -0.03406 3.11780 D28 0.00541 0.00002 0.00680 0.00000 -0.02176 -0.01636 D29 -0.00709 -0.00001 -0.00878 0.00000 0.03065 0.02356 D30 3.13846 -0.00016 -0.00452 0.00000 -0.00363 3.13483 D31 3.13939 0.00002 -0.00226 0.00000 0.01830 -3.12549 D32 0.00176 -0.00013 0.00200 0.00000 -0.01597 -0.01421 D33 -0.00112 -0.00015 -0.00218 0.00000 -0.01900 -0.02012 D34 -3.13281 -0.00027 0.00947 0.00000 -0.06779 3.08258 D35 3.13654 -0.00001 -0.00642 0.00000 0.01519 -3.13145 D36 0.00485 -0.00012 0.00523 0.00000 -0.03360 -0.02875 D37 0.02227 0.00107 0.03603 0.00000 -0.20444 -0.18217 D38 -3.11762 0.00181 0.04000 0.00000 -0.19671 2.96886 D39 3.02094 -0.00944 -0.12565 0.00000 -0.21544 2.80550 D40 -0.11895 -0.00870 -0.12168 0.00000 -0.20771 -0.32666 D41 -0.03239 -0.00032 -0.05126 0.00000 0.33670 0.30430 D42 0.06866 0.00164 5.35718 0.00000 0.42365 0.49231 D43 3.11628 0.00176 0.01313 0.00000 0.42818 -2.73872 D44 3.09119 -0.00345 -0.04104 0.00000 -0.51029 2.58091 D45 -3.09094 -0.00148 -5.36222 0.00000 -0.42334 2.76891 D46 -0.04332 -0.00137 0.02335 0.00000 -0.41880 -0.46211 Item Value Threshold Converged? Maximum Force 0.029161 0.000450 NO RMS Force 0.007287 0.000300 NO Maximum Displacement 0.999795 0.001800 NO RMS Displacement 0.226950 0.001200 NO Predicted change in Energy=-1.246153D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.498092 -0.978696 -0.150052 2 6 0 -2.026034 -0.988366 -0.105053 3 6 0 -1.332463 0.208298 0.090859 4 6 0 -2.097521 1.396754 0.166807 5 6 0 -3.495953 1.391390 0.072374 6 6 0 -4.228858 0.186237 -0.077258 7 6 0 -3.991650 -2.147015 -0.106103 8 6 0 -1.531541 -2.144018 -0.278467 9 1 0 -0.254838 0.248899 0.145188 10 1 0 -1.583616 2.340646 0.295289 11 1 0 -4.033990 2.328151 0.143038 12 1 0 -5.307614 0.205509 -0.092835 13 1 0 -5.007904 -2.963466 -0.321157 14 1 0 -0.724897 -2.936236 0.581434 15 16 0 -2.753095 -3.455348 0.058561 16 1 0 -4.909825 -2.342721 0.675733 17 1 0 -0.650737 -2.654225 -0.669626 18 8 0 -3.801011 -4.474327 0.313065 19 8 0 -1.447566 -4.255646 0.274154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472777 0.000000 3 C 2.481319 1.396935 0.000000 4 C 2.775745 2.401627 1.415454 0.000000 5 C 2.380502 2.802745 2.465915 1.401627 0.000000 6 C 1.377094 2.496577 2.901354 2.463232 1.418426 7 C 1.269054 2.281690 3.557747 4.027468 3.577412 8 C 2.289495 1.268908 2.389440 3.613262 4.059694 9 H 3.480353 2.174990 1.079757 2.171064 3.437355 10 H 3.857665 3.382060 2.156798 1.082376 2.146581 11 H 3.362786 3.884936 3.434349 2.148949 1.082589 12 H 2.163327 3.492027 3.979394 3.433828 2.171572 13 H 2.499624 3.583193 4.872239 5.264974 4.626623 14 H 3.472412 2.440988 3.240045 4.564079 5.163937 15 S 2.594676 2.577089 3.929572 4.897386 4.903356 16 H 2.129665 3.280267 4.432527 4.706562 4.038151 17 H 3.344366 2.232772 3.039264 4.382149 5.001282 18 O 3.539163 3.934119 5.298120 6.114970 5.878574 19 O 3.888831 3.339692 4.469188 5.690658 6.010460 6 7 8 9 10 6 C 0.000000 7 C 2.345456 0.000000 8 C 3.570167 2.466141 0.000000 9 H 3.980733 4.446044 2.745088 0.000000 10 H 3.431847 5.108702 4.521517 2.482657 0.000000 11 H 2.162013 4.482296 5.142005 4.313384 2.455132 12 H 1.079041 2.695608 4.451231 5.058565 4.310175 13 H 3.253772 1.321217 3.571893 5.755728 6.343450 14 H 4.739352 3.430343 1.420463 3.249054 5.353948 15 S 3.931598 1.809107 1.823559 4.468807 5.917539 16 H 2.725131 1.221725 3.516075 5.354146 5.756937 17 H 4.606742 3.425860 1.090474 3.041182 5.172046 18 O 4.696410 2.372431 3.306168 5.908671 7.166660 19 O 5.252561 3.326151 2.184357 4.661562 6.597729 11 12 13 14 15 11 H 0.000000 12 H 2.486637 0.000000 13 H 5.400482 3.191294 0.000000 14 H 6.233463 5.597008 4.377164 0.000000 15 S 5.924246 4.466583 2.338867 2.157883 0.000000 16 H 4.782039 2.691173 1.178445 4.227857 2.504061 17 H 6.077080 5.495204 4.382005 1.284594 2.364733 18 O 6.808590 4.933100 2.035075 3.449670 1.483651 19 O 7.074827 5.910715 3.834075 1.535420 1.546403 16 17 18 19 16 H 0.000000 17 H 4.477371 0.000000 18 O 2.429967 3.768644 0.000000 19 O 3.975900 2.022426 2.363903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740191 -0.734852 0.176625 2 6 0 0.694514 0.736772 0.140425 3 6 0 1.869864 1.459814 -0.076803 4 6 0 3.074307 0.723829 -0.182425 5 6 0 3.104262 -0.674813 -0.096054 6 6 0 1.920374 -1.437133 0.074855 7 6 0 -0.416716 -1.255985 0.154614 8 6 0 -0.468616 1.202539 0.341217 9 1 0 1.883625 2.538375 -0.125697 10 1 0 4.002734 1.260851 -0.327920 11 1 0 4.051845 -1.189896 -0.189727 12 1 0 1.965655 -2.515187 0.083730 13 1 0 -1.203956 -2.292617 0.381025 14 1 0 -1.298008 1.994559 -0.496953 15 16 0 -1.757389 -0.048234 0.024989 16 1 0 -0.607163 -2.174407 -0.628230 17 1 0 -0.991179 2.068787 0.748248 18 8 0 -2.756332 -1.118866 -0.213929 19 8 0 -2.592970 1.238898 -0.165948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5788989 0.7116587 0.5647899 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2122448758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001322 0.000218 -0.000732 Ang= -0.17 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) = 0.210472223381 A.U. after 20 cycles NFock= 19 Conv=0.81D-08 -V/T= 1.0062 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 0.071624282 0.182645731 -0.014669226 2 6 -0.058981948 0.191128484 0.011240330 3 6 -0.018740856 0.013470303 -0.002062899 4 6 -0.009231635 -0.004364514 -0.000776905 5 6 0.008423751 -0.002607938 0.001635235 6 6 0.014314526 0.031901271 0.004952905 7 6 -0.130993277 -0.278561464 0.042821906 8 6 0.071344212 -0.223246800 0.017264709 9 1 0.000368564 -0.001195166 0.000031637 10 1 0.001418897 0.002274169 0.000475862 11 1 -0.001010126 0.001632828 -0.000921846 12 1 -0.001192443 -0.000156177 -0.002061441 13 1 0.025066973 0.044371514 -0.013536675 14 1 -0.002405210 0.021010276 -0.015428620 15 16 0.009247533 0.012049010 -0.009561744 16 1 0.012186332 0.006509930 -0.003813476 17 1 0.017882975 0.019195949 -0.025898754 18 8 0.015399590 0.006896552 -0.009704596 19 8 -0.024722141 -0.022953959 0.020013597 ------------------------------------------------------------------- Cartesian Forces: Max 0.278561464 RMS 0.064877075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.221530268 RMS 0.032146340 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69650. Iteration 1 RMS(Cart)= 0.11588993 RMS(Int)= 0.08066700 Iteration 2 RMS(Cart)= 0.05267605 RMS(Int)= 0.03402137 Iteration 3 RMS(Cart)= 0.02038573 RMS(Int)= 0.01438211 Iteration 4 RMS(Cart)= 0.00328462 RMS(Int)= 0.01388416 Iteration 5 RMS(Cart)= 0.00038889 RMS(Int)= 0.01388129 Iteration 6 RMS(Cart)= 0.00003245 RMS(Int)= 0.01388126 Iteration 7 RMS(Cart)= 0.00000317 RMS(Int)= 0.01388126 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.01388126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78315 -0.01558 -0.05560 0.00000 -0.05537 2.72778 R2 2.60233 0.02352 0.00856 0.00000 0.00859 2.61092 R3 2.39816 0.22153 0.23389 0.00000 0.24249 2.64065 R4 2.63982 0.00436 -0.00818 0.00000 -0.00910 2.63073 R5 2.39789 0.20329 0.17770 0.00000 0.17002 2.56791 R6 2.67482 -0.00591 -0.01060 0.00000 -0.01063 2.66419 R7 2.04044 0.00032 0.00463 0.00000 0.00463 2.04508 R8 2.64869 -0.01662 -0.00323 0.00000 -0.00237 2.64632 R9 2.04540 0.00271 0.00455 0.00000 0.00455 2.04994 R10 2.68044 -0.00613 -0.01219 0.00000 -0.01127 2.66917 R11 2.04580 0.00185 0.00376 0.00000 0.00376 2.04955 R12 2.03909 0.00122 0.00552 0.00000 0.00552 2.04461 R13 2.49674 -0.04450 -0.08889 0.00000 -0.08889 2.40785 R14 3.41872 0.01238 -0.06645 0.00000 -0.06087 3.35784 R15 2.30873 -0.01264 0.02102 0.00000 0.02102 2.32974 R16 2.68429 -0.02242 -0.08371 0.00000 -0.08371 2.60058 R17 3.44603 0.03809 -0.10728 0.00000 -0.11469 3.33134 R18 2.06070 0.01475 0.14408 0.00000 0.14408 2.20477 R19 2.80369 -0.01728 -0.01752 0.00000 -0.01752 2.78617 R20 2.92228 -0.00620 -0.02519 0.00000 -0.02519 2.89709 A1 2.13452 -0.01182 -0.01542 0.00000 -0.01768 2.11684 A2 1.96235 -0.01390 -0.02056 0.00000 -0.01728 1.94507 A3 2.17800 0.02596 0.04175 0.00000 0.04220 2.22020 A4 2.08853 -0.00328 0.01030 0.00000 0.01418 2.10271 A5 1.97285 -0.01269 -0.04138 0.00000 -0.05320 1.91966 A6 2.22164 0.01598 0.03118 0.00000 0.03918 2.26082 A7 2.04702 0.01075 0.01179 0.00000 0.00990 2.05692 A8 2.13505 -0.00660 -0.00626 0.00000 -0.00520 2.12985 A9 2.10037 -0.00410 -0.00503 0.00000 -0.00397 2.09640 A10 2.13228 -0.00215 -0.01410 0.00000 -0.01423 2.11805 A11 2.07367 0.00091 0.00440 0.00000 0.00447 2.07814 A12 2.07721 0.00124 0.00971 0.00000 0.00978 2.08699 A13 2.12455 -0.00311 -0.00888 0.00000 -0.00801 2.11654 A14 2.08076 0.00175 0.00819 0.00000 0.00781 2.08857 A15 2.07748 0.00139 0.00096 0.00000 0.00058 2.07806 A16 2.03770 0.00970 0.01743 0.00000 0.01756 2.05526 A17 2.14702 -0.00521 -0.00904 0.00000 -0.00899 2.13804 A18 2.09776 -0.00442 -0.00794 0.00000 -0.00789 2.08988 A19 2.61081 -0.03132 -0.10524 0.00000 -0.10749 2.50332 A20 1.98524 0.00278 0.01057 0.00000 0.01427 1.99950 A21 2.05096 -0.00565 -0.20261 0.00000 -0.20318 1.84778 A22 1.66545 0.02605 0.09973 0.00000 0.09784 1.76329 A23 0.96076 0.00553 -0.06959 0.00000 -0.06656 0.89420 A24 2.27379 -0.00456 0.23670 0.00000 0.29740 2.57119 A25 1.94831 0.00358 0.07427 0.00000 0.10323 2.05155 A26 2.48146 -0.03019 -0.39851 0.00000 -0.44784 2.03362 A27 1.43787 0.01184 0.12289 0.00000 0.16494 1.60281 A28 1.04433 0.01233 -0.21512 0.00000 -0.29752 0.74681 A29 1.49245 0.02293 0.02094 0.00000 0.01301 1.50546 A30 1.59955 -0.02160 0.00191 0.00000 0.00575 1.60530 A31 3.09112 0.00128 0.02340 0.00000 0.01944 3.11056 A32 1.40239 0.02725 0.03179 0.00000 0.03575 1.43814 A33 1.78947 -0.02848 -0.05510 0.00000 -0.05511 1.73437 A34 4.03619 -0.00288 -0.19204 0.00000 -0.18891 3.84728 A35 4.42977 -0.02661 -0.32424 0.00000 -0.34460 4.08517 A36 2.89484 0.05018 0.05272 0.00000 0.04876 2.94360 A37 4.00685 -0.00268 -0.32881 0.00000 -0.33214 3.67471 A38 3.30883 0.00819 0.06408 0.00000 0.07361 3.38244 A39 3.04302 -0.01759 0.06372 0.00000 0.07101 3.11403 D1 0.06258 -0.00257 -0.05770 0.00000 -0.05676 0.00582 D2 -3.06129 -0.00326 -0.07163 0.00000 -0.07396 -3.13525 D3 -2.94690 -0.00653 -0.14406 0.00000 -0.14253 -3.08944 D4 0.21241 -0.00722 -0.15799 0.00000 -0.15973 0.05268 D5 -0.02203 0.00125 0.02546 0.00000 0.02563 0.00360 D6 -3.12354 -0.00087 -0.00956 0.00000 -0.00913 -3.13266 D7 2.97076 0.00216 0.12237 0.00000 0.12028 3.09104 D8 -0.13075 0.00003 0.08735 0.00000 0.08552 -0.04523 D9 -2.79836 0.00314 -0.09093 0.00000 -0.09436 -2.89272 D10 0.03695 -0.00610 -0.03183 0.00000 -0.03719 -0.00024 D11 2.31329 -0.00341 0.29697 0.00000 0.29495 2.60824 D12 0.47923 0.00255 -0.17949 0.00000 -0.18064 0.29859 D13 -2.96864 -0.00669 -0.12039 0.00000 -0.12347 -3.09211 D14 -0.69231 -0.00400 0.20841 0.00000 0.20867 -0.48363 D15 -0.05726 0.00137 0.04803 0.00000 0.04631 -0.01095 D16 3.12593 0.00017 0.01291 0.00000 0.01142 3.13734 D17 3.06383 0.00181 0.06426 0.00000 0.06617 3.13000 D18 -0.03617 0.00061 0.02914 0.00000 0.03128 -0.00489 D19 -2.07108 -0.01109 -0.69744 0.00000 -0.66200 -2.73308 D20 -0.35058 0.00652 0.26747 0.00000 0.26383 -0.08675 D21 2.62378 -0.00167 0.20339 0.00000 0.19023 2.81400 D22 1.08986 -0.01157 -0.71271 0.00000 -0.68077 0.40910 D23 2.81037 0.00603 0.25221 0.00000 0.24506 3.05543 D24 -0.49846 -0.00215 0.18812 0.00000 0.17146 -0.32700 D25 0.01693 -0.00045 -0.01067 0.00000 -0.00991 0.00702 D26 -3.11722 -0.00050 -0.01924 0.00000 -0.01888 -3.13610 D27 3.11780 0.00066 0.02372 0.00000 0.02425 -3.14114 D28 -0.01636 0.00061 0.01516 0.00000 0.01528 -0.00108 D29 0.02356 -0.00044 -0.02135 0.00000 -0.02117 0.00238 D30 3.13483 0.00071 0.00253 0.00000 0.00205 3.13688 D31 -3.12549 -0.00039 -0.01275 0.00000 -0.01218 -3.13767 D32 -0.01421 0.00076 0.01113 0.00000 0.01104 -0.00317 D33 -0.02012 -0.00002 0.01323 0.00000 0.01248 -0.00764 D34 3.08258 0.00201 0.04722 0.00000 0.04619 3.12878 D35 -3.13145 -0.00118 -0.01058 0.00000 -0.01073 3.14100 D36 -0.02875 0.00085 0.02340 0.00000 0.02299 -0.00576 D37 -0.18217 0.00112 0.14239 0.00000 0.14424 -0.03793 D38 2.96886 0.00125 0.13701 0.00000 0.13841 3.10727 D39 2.80550 -0.01207 0.15006 0.00000 0.14794 2.95344 D40 -0.32666 -0.01194 0.14467 0.00000 0.14212 -0.18454 D41 0.30430 -0.00685 -0.23451 0.00000 -0.23128 0.07302 D42 0.49231 0.00066 -0.29507 0.00000 -0.30276 0.18955 D43 -2.73872 0.01074 -0.29823 0.00000 -0.30229 -3.04101 D44 2.58091 -0.00641 0.35542 0.00000 0.37404 2.95495 D45 2.76891 0.00110 0.29485 0.00000 0.30257 3.07148 D46 -0.46211 0.01118 0.29169 0.00000 0.30304 -0.15908 Item Value Threshold Converged? Maximum Force 0.221530 0.000450 NO RMS Force 0.032146 0.000300 NO Maximum Displacement 0.652426 0.001800 NO RMS Displacement 0.163644 0.001200 NO Predicted change in Energy=-3.016548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.494502 -0.964892 -0.019408 2 6 0 -2.051534 -0.960840 0.018741 3 6 0 -1.350164 0.240232 0.077967 4 6 0 -2.094135 1.437761 0.085335 5 6 0 -3.493830 1.426305 0.043293 6 6 0 -4.215938 0.213353 -0.005317 7 6 0 -4.002179 -2.266741 -0.009083 8 6 0 -1.582450 -2.235798 -0.012831 9 1 0 -0.268953 0.272489 0.111447 10 1 0 -1.567425 2.385223 0.125892 11 1 0 -4.038914 2.363888 0.054622 12 1 0 -5.297541 0.233029 -0.025120 13 1 0 -5.054232 -2.956497 -0.211442 14 1 0 -0.550603 -3.097956 0.280109 15 16 0 -2.765469 -3.541420 0.046571 16 1 0 -5.091611 -2.199216 0.564055 17 1 0 -0.466464 -2.372688 -0.324377 18 8 0 -3.788104 -4.602624 0.089587 19 8 0 -1.503157 -4.407787 0.125910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443478 0.000000 3 C 2.461705 1.392122 0.000000 4 C 2.782937 2.399904 1.409831 0.000000 5 C 2.392019 2.789137 2.450159 1.400373 0.000000 6 C 1.381641 2.462510 2.867111 2.451416 1.412464 7 C 1.397374 2.347587 3.650435 4.168078 3.728237 8 C 2.295907 1.358879 2.488559 3.710322 4.131286 9 H 3.457224 2.169629 1.082209 2.165601 3.425751 10 H 3.867558 3.382600 2.156498 1.084782 2.153458 11 H 3.373817 3.873601 3.426345 2.154256 1.084577 12 H 2.164717 3.458874 3.948730 3.424236 2.163784 13 H 2.536952 3.612731 4.901322 5.306576 4.659259 14 H 3.647768 2.624570 3.438554 4.795118 5.402555 15 S 2.678495 2.677661 4.037941 5.024383 5.020838 16 H 2.101129 3.327614 4.492841 4.737260 3.996061 17 H 3.353194 2.150230 2.787500 4.163736 4.871599 18 O 3.651188 4.035255 5.421895 6.273420 6.036284 19 O 3.979962 3.491940 4.650783 5.875485 6.164920 6 7 8 9 10 6 C 0.000000 7 C 2.489292 0.000000 8 C 3.596339 2.419929 0.000000 9 H 3.949154 4.516546 2.834118 0.000000 10 H 3.427660 5.252334 4.623127 2.479896 0.000000 11 H 2.158641 4.631213 5.214967 4.311587 2.472608 12 H 1.081963 2.815506 4.460623 5.030597 4.309119 13 H 3.285297 1.274178 3.551355 5.781825 6.387925 14 H 4.947820 3.562011 1.376168 3.386395 5.578796 15 S 4.025528 1.776894 1.762870 4.558805 6.047040 16 H 2.628969 1.232846 3.556451 5.438034 5.799048 17 H 4.565957 3.551325 1.166715 2.688106 4.904342 18 O 4.835875 2.347747 3.236860 6.012623 7.332308 19 O 5.360162 3.293541 2.177860 4.840295 6.793314 11 12 13 14 15 11 H 0.000000 12 H 2.476099 0.000000 13 H 5.422929 3.204215 0.000000 14 H 6.484667 5.807069 4.532583 0.000000 15 S 6.041059 4.545657 2.376372 2.270866 0.000000 16 H 4.710586 2.511046 1.084559 4.637792 2.735002 17 H 5.944846 5.497147 4.626143 0.947891 2.605563 18 O 6.971114 5.067060 2.098436 3.575156 1.474377 19 O 7.231233 5.996444 3.850998 1.626897 1.533075 16 17 18 19 16 H 0.000000 17 H 4.712896 0.000000 18 O 2.774999 4.022098 0.000000 19 O 4.236362 2.327900 2.293527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785070 -0.723569 0.056119 2 6 0 0.762282 0.719498 0.030298 3 6 0 1.949885 1.443455 -0.028772 4 6 0 3.160896 0.721865 -0.048334 5 6 0 3.175502 -0.678108 -0.018214 6 6 0 1.976352 -1.422929 0.030121 7 6 0 -0.507217 -1.255149 0.047789 8 6 0 -0.520945 1.164619 0.072087 9 1 0 1.962002 2.525322 -0.053157 10 1 0 4.098254 1.266345 -0.088996 11 1 0 4.122923 -1.205629 -0.038770 12 1 0 2.016097 -2.504111 0.040574 13 1 0 -1.176401 -2.321464 0.244496 14 1 0 -1.403473 2.182774 -0.207813 15 16 0 -1.804780 -0.041818 0.008924 16 1 0 -0.422466 -2.338255 -0.534971 17 1 0 -0.676854 2.275203 0.393833 18 8 0 -2.847121 -1.083519 -0.037674 19 8 0 -2.694698 1.204869 -0.055394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6822674 0.6733752 0.5391956 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 339.4730056161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000403 -0.000002 0.000548 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000895 -0.000281 0.001290 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) = 0.151350695733 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0044 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 0.008935599 0.033270108 -0.012406600 2 6 -0.018751657 0.057765799 0.005141263 3 6 -0.007193995 0.006033817 -0.000618123 4 6 -0.008400330 -0.002201414 -0.000314557 5 6 0.007623981 -0.000317160 0.000810704 6 6 0.006212968 0.011978970 0.000356035 7 6 -0.054035299 -0.076487944 0.023168294 8 6 0.015292647 -0.070847437 -0.002127947 9 1 -0.000289184 -0.000632142 0.000144259 10 1 0.000544297 0.001211164 0.000011652 11 1 -0.000300713 0.000774026 -0.000218171 12 1 -0.000457929 -0.000273499 -0.000836419 13 1 0.017243167 0.025870087 -0.019720852 14 1 -0.004033974 -0.017671690 0.026008689 15 16 0.010852404 0.024037864 0.001345296 16 1 0.018371866 -0.009214670 0.009211285 17 1 0.013755606 0.022260797 -0.031884019 18 8 -0.000541662 0.006218911 -0.003161030 19 8 -0.004827791 -0.011775589 0.005090240 ------------------------------------------------------------------- Cartesian Forces: Max 0.076487944 RMS 0.021164724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064989506 RMS 0.011218891 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.01333 0.01509 0.01673 0.01766 Eigenvalues --- 0.01913 0.02086 0.02128 0.02134 0.02191 Eigenvalues --- 0.02227 0.02241 0.03057 0.03836 0.04484 Eigenvalues --- 0.05562 0.10012 0.12058 0.15719 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16072 0.17255 Eigenvalues --- 0.19063 0.19865 0.21543 0.22006 0.22852 Eigenvalues --- 0.22923 0.24585 0.25970 0.28342 0.33642 Eigenvalues --- 0.33654 0.33790 0.33806 0.34165 0.36490 Eigenvalues --- 0.37472 0.42067 0.43165 0.43700 0.46293 Eigenvalues --- 0.47694 0.49695 0.54120 0.65093 1.02976 Eigenvalues --- 1.08458 RFO step: Lambda=-3.37718796D-02 EMin= 4.18278884D-03 Quartic linear search produced a step of 0.07293. Iteration 1 RMS(Cart)= 0.06322143 RMS(Int)= 0.00733958 Iteration 2 RMS(Cart)= 0.00706350 RMS(Int)= 0.00312598 Iteration 3 RMS(Cart)= 0.00014623 RMS(Int)= 0.00312419 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00312419 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00312419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72778 -0.00081 0.00178 0.01428 0.01589 2.74367 R2 2.61092 0.00858 -0.00027 0.00647 0.00634 2.61726 R3 2.64065 0.04742 -0.00681 0.01753 0.01139 2.65204 R4 2.63073 0.00195 0.00019 0.00242 0.00264 2.63337 R5 2.56791 0.06499 -0.00621 0.05069 0.04355 2.61146 R6 2.66419 -0.00180 0.00034 -0.00089 -0.00070 2.66349 R7 2.04508 -0.00030 -0.00015 -0.00062 -0.00077 2.04431 R8 2.64632 -0.01065 0.00017 -0.01107 -0.01107 2.63525 R9 2.04994 0.00132 -0.00014 0.00163 0.00148 2.05142 R10 2.66917 -0.00182 0.00045 -0.00034 0.00009 2.66926 R11 2.04955 0.00082 -0.00012 0.00111 0.00099 2.05054 R12 2.04461 0.00047 -0.00018 0.00010 -0.00008 2.04454 R13 2.40785 -0.02511 0.00282 -0.02531 -0.02248 2.38537 R14 3.35784 -0.00396 0.00252 -0.00423 -0.00086 3.35699 R15 2.32974 -0.01246 -0.00067 -0.03959 -0.04026 2.28948 R16 2.60058 0.01358 0.00266 0.01672 0.01938 2.61996 R17 3.33134 -0.00216 0.00287 -0.00027 0.00223 3.33358 R18 2.20477 0.01906 -0.00458 0.01388 0.00930 2.21407 R19 2.78617 -0.00419 0.00056 0.00669 0.00724 2.79341 R20 2.89709 0.00294 0.00080 0.03249 0.03329 2.93039 A1 2.11684 -0.00566 0.00032 -0.00552 -0.00568 2.11116 A2 1.94507 -0.00323 0.00089 -0.00151 0.00088 1.94595 A3 2.22020 0.00887 -0.00129 0.00691 0.00454 2.22474 A4 2.10271 -0.00252 -0.00004 -0.00714 -0.00694 2.09576 A5 1.91966 -0.00510 0.00045 0.00435 0.00487 1.92453 A6 2.26082 0.00761 -0.00041 0.00280 0.00206 2.26288 A7 2.05692 0.00438 -0.00051 0.00646 0.00601 2.06292 A8 2.12985 -0.00282 0.00028 -0.00502 -0.00478 2.12506 A9 2.09640 -0.00156 0.00024 -0.00140 -0.00120 2.09520 A10 2.11805 0.00019 0.00044 0.00171 0.00201 2.12005 A11 2.07814 0.00002 -0.00013 -0.00006 -0.00013 2.07802 A12 2.08699 -0.00021 -0.00030 -0.00165 -0.00189 2.08511 A13 2.11654 -0.00073 0.00035 -0.00084 -0.00052 2.11601 A14 2.08857 0.00024 -0.00029 -0.00062 -0.00090 2.08767 A15 2.07806 0.00049 -0.00006 0.00149 0.00144 2.07949 A16 2.05526 0.00433 -0.00055 0.00539 0.00512 2.06038 A17 2.13804 -0.00247 0.00029 -0.00380 -0.00366 2.13438 A18 2.08988 -0.00185 0.00026 -0.00155 -0.00145 2.08843 A19 2.50332 -0.02090 0.00318 -0.05845 -0.05704 2.44628 A20 1.99950 0.00299 -0.00007 -0.00064 -0.00357 1.99593 A21 1.84778 0.00440 0.00640 0.09548 0.11218 1.95996 A22 1.76329 0.01586 -0.00331 0.04033 0.03721 1.80050 A23 0.89420 -0.00149 0.00243 0.06013 0.08707 0.98127 A24 2.57119 0.00345 -0.00310 0.02718 0.02179 2.59298 A25 2.05155 -0.00382 -0.00025 -0.01839 -0.01980 2.03174 A26 2.03362 -0.01628 0.00907 0.00544 0.01644 2.05007 A27 1.60281 -0.00190 -0.00084 -0.01230 -0.01388 1.58893 A28 0.74681 0.02664 0.00083 0.09211 0.09623 0.84304 A29 1.50546 0.00925 -0.00124 0.01908 0.01945 1.52491 A30 1.60530 -0.01488 0.00022 -0.03458 -0.03510 1.57020 A31 3.11056 -0.00569 -0.00103 -0.01573 -0.01599 3.09457 A32 1.43814 0.01101 -0.00072 0.03078 0.02928 1.46741 A33 1.73437 -0.00534 0.00175 -0.01504 -0.01325 1.72112 A34 3.84728 0.00739 0.00633 0.09484 0.10861 3.95589 A35 4.08517 -0.02010 0.00882 -0.01295 -0.00336 4.08181 A36 2.94360 0.02025 -0.00196 0.04987 0.04872 2.99232 A37 3.67471 0.01294 0.01021 0.20063 0.20619 3.88090 A38 3.38244 0.01280 -0.00134 0.15207 0.15010 3.53253 A39 3.11403 -0.00648 -0.00149 -0.06357 -0.06467 3.04936 D1 0.00582 -0.00023 0.00190 -0.01356 -0.01197 -0.00615 D2 -3.13525 -0.00038 0.00211 -0.01812 -0.01663 3.13131 D3 -3.08944 0.00005 0.00469 -0.01123 -0.00681 -3.09625 D4 0.05268 -0.00010 0.00489 -0.01579 -0.01147 0.04121 D5 0.00360 0.00021 -0.00080 0.00951 0.00901 0.01261 D6 -3.13266 -0.00016 0.00034 -0.00006 0.00036 -3.13230 D7 3.09104 -0.00055 -0.00404 0.00647 0.00279 3.09383 D8 -0.04523 -0.00092 -0.00291 -0.00310 -0.00586 -0.05109 D9 -2.89272 0.00981 0.00264 0.11890 0.11352 -2.77920 D10 -0.00024 -0.00145 0.00062 -0.00752 -0.00605 -0.00629 D11 2.60824 -0.01439 -0.00958 -0.20815 -0.21225 2.39599 D12 0.29859 0.01062 0.00562 0.12183 0.11944 0.41803 D13 -3.09211 -0.00065 0.00360 -0.00459 -0.00013 -3.09224 D14 -0.48363 -0.01358 -0.00660 -0.20522 -0.20632 -0.68996 D15 -0.01095 0.00006 -0.00165 0.00805 0.00661 -0.00435 D16 3.13734 -0.00007 -0.00052 0.00116 0.00064 3.13798 D17 3.13000 0.00024 -0.00190 0.01362 0.01229 -3.14090 D18 -0.00489 0.00011 -0.00077 0.00672 0.00632 0.00143 D19 -2.73308 0.01178 0.02475 0.05844 0.08282 -2.65026 D20 -0.08675 0.00100 -0.00877 0.03456 0.02586 -0.06088 D21 2.81400 -0.01180 -0.00742 -0.11751 -0.12423 2.68977 D22 0.40910 0.01162 0.02498 0.05335 0.07759 0.48668 D23 3.05543 0.00083 -0.00854 0.02947 0.02062 3.07606 D24 -0.32700 -0.01197 -0.00719 -0.12260 -0.12947 -0.45648 D25 0.00702 0.00007 0.00039 0.00066 0.00110 0.00812 D26 -3.13610 0.00004 0.00064 -0.00210 -0.00155 -3.13766 D27 -3.14114 0.00019 -0.00072 0.00740 0.00694 -3.13419 D28 -0.00108 0.00016 -0.00047 0.00464 0.00429 0.00322 D29 0.00238 -0.00004 0.00069 -0.00444 -0.00389 -0.00151 D30 3.13688 0.00011 -0.00012 -0.00007 -0.00027 3.13661 D31 -3.13767 -0.00001 0.00045 -0.00166 -0.00123 -3.13890 D32 -0.00317 0.00014 -0.00036 0.00270 0.00239 -0.00078 D33 -0.00764 -0.00011 -0.00048 -0.00076 -0.00129 -0.00893 D34 3.12878 0.00025 -0.00158 0.00853 0.00711 3.13589 D35 3.14100 -0.00026 0.00033 -0.00510 -0.00489 3.13611 D36 -0.00576 0.00010 -0.00077 0.00420 0.00351 -0.00225 D37 -0.03793 0.00089 -0.00439 0.02040 0.01573 -0.02220 D38 3.10727 0.00166 -0.00425 0.02330 0.01924 3.12650 D39 2.95344 -0.01055 -0.00492 -0.06793 -0.07343 2.88001 D40 -0.18454 -0.00978 -0.00478 -0.06503 -0.06992 -0.25447 D41 0.07302 -0.00143 0.00769 -0.03254 -0.02452 0.04850 D42 0.18955 0.00217 0.00882 0.00233 0.01089 0.20044 D43 -3.04101 0.00506 0.00918 0.03103 0.04015 -3.00086 D44 2.95495 -0.00528 -0.00994 -0.03293 -0.04201 2.91294 D45 3.07148 -0.00168 -0.00881 0.00195 -0.00660 3.06488 D46 -0.15908 0.00120 -0.00844 0.03065 0.02267 -0.13641 Item Value Threshold Converged? Maximum Force 0.064990 0.000450 NO RMS Force 0.011219 0.000300 NO Maximum Displacement 0.337965 0.001800 NO RMS Displacement 0.065654 0.001200 NO Predicted change in Energy=-2.108028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.499036 -0.953133 -0.026104 2 6 0 -2.047868 -0.946871 0.019092 3 6 0 -1.356066 0.261509 0.074959 4 6 0 -2.102899 1.456829 0.080421 5 6 0 -3.496809 1.444533 0.041262 6 6 0 -4.217585 0.230737 -0.007378 7 6 0 -4.008074 -2.260947 -0.019887 8 6 0 -1.562830 -2.240773 0.002667 9 1 0 -0.275537 0.297760 0.112836 10 1 0 -1.578125 2.406307 0.119925 11 1 0 -4.041826 2.382776 0.051399 12 1 0 -5.299047 0.250901 -0.031693 13 1 0 -5.054933 -2.895038 -0.328704 14 1 0 -0.561596 -3.133336 0.353420 15 16 0 -2.766285 -3.530277 0.030149 16 1 0 -4.965560 -2.378060 0.713146 17 1 0 -0.483799 -2.407921 -0.422172 18 8 0 -3.823733 -4.563135 0.040755 19 8 0 -1.535598 -4.456042 0.211858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451885 0.000000 3 C 2.465338 1.393518 0.000000 4 C 2.787197 2.405112 1.409460 0.000000 5 C 2.398614 2.796200 2.446111 1.394514 0.000000 6 C 1.384995 2.468832 2.862868 2.445998 1.412510 7 C 1.403401 2.360237 3.661274 4.178710 3.741085 8 C 2.325454 1.381924 2.511850 3.737644 4.162120 9 H 3.460490 2.167730 1.081801 2.164196 3.420059 10 H 3.872604 3.387422 2.156731 1.085567 2.147683 11 H 3.380668 3.881167 3.422518 2.148873 1.085102 12 H 2.165587 3.465169 3.944437 3.417922 2.162901 13 H 2.506666 3.599827 4.879380 5.274527 4.625635 14 H 3.677754 2.664847 3.497670 4.849717 5.446999 15 S 2.679880 2.681460 4.045784 5.031286 5.028173 16 H 2.174304 3.323091 4.516974 4.827167 4.149804 17 H 3.371192 2.185336 2.851990 4.220235 4.912678 18 O 3.625191 4.028838 5.419201 6.261215 6.016557 19 O 4.022696 3.551600 4.722951 5.941478 6.220309 6 7 8 9 10 6 C 0.000000 7 C 2.500508 0.000000 8 C 3.627146 2.445431 0.000000 9 H 3.944450 4.527299 2.848405 0.000000 10 H 3.422873 5.263787 4.648584 2.478458 0.000000 11 H 2.160004 4.644393 5.246427 4.305346 2.464766 12 H 1.081923 2.824205 4.490984 5.025807 4.302792 13 H 3.251903 1.262281 3.568284 5.764681 6.355605 14 H 4.981306 3.574721 1.386422 3.451395 5.636975 15 S 4.031489 1.776440 1.764052 4.567771 6.054982 16 H 2.807925 1.211542 3.478822 5.432928 5.892096 17 H 4.590831 3.550204 1.171638 2.765921 4.966710 18 O 4.810265 2.310352 3.241374 6.018571 7.322714 19 O 5.404352 3.314405 2.225292 4.918963 6.863097 11 12 13 14 15 11 H 0.000000 12 H 2.476368 0.000000 13 H 5.387595 3.169344 0.000000 14 H 6.529219 5.834793 4.551061 0.000000 15 S 6.049103 4.551485 2.402127 2.263342 0.000000 16 H 4.894563 2.752714 1.166493 4.482716 2.575053 17 H 5.986201 5.514383 4.597965 1.064810 2.583412 18 O 6.949342 5.035548 2.105920 3.575420 1.478211 19 O 7.285352 6.031433 3.887758 1.648719 1.550693 16 17 18 19 16 H 0.000000 17 H 4.623421 0.000000 18 O 2.555471 4.001801 0.000000 19 O 4.041527 2.388112 2.297021 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788977 -0.723881 0.051673 2 6 0 0.770041 0.727808 0.037154 3 6 0 1.965970 1.441424 -0.011837 4 6 0 3.173859 0.715653 -0.040793 5 6 0 3.185740 -0.678777 -0.031058 6 6 0 1.984844 -1.421298 0.010129 7 6 0 -0.509925 -1.255213 0.043103 8 6 0 -0.531848 1.189947 0.072165 9 1 0 1.983423 2.522977 -0.027075 10 1 0 4.113905 1.257481 -0.075293 11 1 0 4.133102 -1.207154 -0.058763 12 1 0 2.023719 -2.502521 0.011425 13 1 0 -1.123852 -2.319148 0.333774 14 1 0 -1.443817 2.182757 -0.251573 15 16 0 -1.800678 -0.034781 0.027523 16 1 0 -0.615578 -2.198942 -0.709258 17 1 0 -0.714588 2.256746 0.520807 18 8 0 -2.815295 -1.109474 0.001191 19 8 0 -2.748630 1.183265 -0.122143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6750088 0.6682000 0.5362226 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 338.7373459109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000511 -0.000378 -0.001117 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124743318538 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0037 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 0.011850274 0.032946001 -0.009616569 2 6 -0.017545372 0.039288926 0.007155289 3 6 -0.007354345 0.000193398 -0.000814150 4 6 -0.004037535 -0.001568184 -0.000142753 5 6 0.003211216 -0.000781187 0.000403628 6 6 0.007954378 0.006215319 -0.000907660 7 6 -0.063820298 -0.077215965 0.028306960 8 6 0.027240613 -0.067895340 -0.011594609 9 1 0.000331331 -0.000686539 0.000173339 10 1 0.000961003 0.001123550 0.000009728 11 1 -0.000744545 0.000701532 -0.000050510 12 1 -0.000856541 -0.000905187 -0.000478625 13 1 0.025243435 0.031573692 -0.016764040 14 1 -0.012109128 0.008698881 0.011561943 15 16 0.015883618 0.009269363 0.006282342 16 1 0.021184106 0.001812350 0.002688217 17 1 -0.002678326 0.005926221 -0.012678600 18 8 0.005307562 0.003267017 -0.005694865 19 8 -0.010021445 0.008036153 0.002160935 ------------------------------------------------------------------- Cartesian Forces: Max 0.077215965 RMS 0.020213330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041587457 RMS 0.008436306 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.66D-02 DEPred=-2.11D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.2000D+00 1.6591D+00 Trust test= 1.26D+00 RLast= 5.53D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.01515 0.01594 0.01768 0.01820 Eigenvalues --- 0.01928 0.02085 0.02128 0.02134 0.02191 Eigenvalues --- 0.02227 0.02240 0.02353 0.03588 0.04471 Eigenvalues --- 0.05563 0.09721 0.11431 0.13796 0.15540 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16958 Eigenvalues --- 0.18016 0.19097 0.21938 0.22020 0.22829 Eigenvalues --- 0.22854 0.24541 0.25724 0.27695 0.33640 Eigenvalues --- 0.33654 0.33800 0.33808 0.34577 0.34946 Eigenvalues --- 0.38905 0.42085 0.43693 0.46218 0.47669 Eigenvalues --- 0.48741 0.53093 0.56974 0.62230 0.81654 Eigenvalues --- 1.09832 RFO step: Lambda=-3.42211075D-02 EMin= 5.11712955D-03 Quartic linear search produced a step of 1.19299. Iteration 1 RMS(Cart)= 0.08278389 RMS(Int)= 0.02858436 Iteration 2 RMS(Cart)= 0.02260963 RMS(Int)= 0.01334407 Iteration 3 RMS(Cart)= 0.00172439 RMS(Int)= 0.01324717 Iteration 4 RMS(Cart)= 0.00005635 RMS(Int)= 0.01324706 Iteration 5 RMS(Cart)= 0.00000398 RMS(Int)= 0.01324706 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.01324706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74367 -0.00743 0.01895 -0.02234 -0.00438 2.73928 R2 2.61726 0.00213 0.00756 -0.00178 0.00677 2.62403 R3 2.65204 0.03796 0.01359 0.06191 0.08161 2.73365 R4 2.63337 -0.00256 0.00315 -0.01017 -0.00706 2.62631 R5 2.61146 0.04159 0.05195 0.04165 0.08539 2.69685 R6 2.66349 -0.00145 -0.00084 -0.00118 -0.00303 2.66046 R7 2.04431 0.00031 -0.00092 0.00351 0.00259 2.04690 R8 2.63525 -0.00584 -0.01321 -0.00828 -0.02244 2.61280 R9 2.05142 0.00145 0.00177 0.00594 0.00771 2.05914 R10 2.66926 -0.00217 0.00010 -0.00219 -0.00206 2.66720 R11 2.05054 0.00098 0.00118 0.00468 0.00586 2.05640 R12 2.04454 0.00085 -0.00009 0.00483 0.00474 2.04928 R13 2.38537 -0.03269 -0.02682 -0.11420 -0.14102 2.24434 R14 3.35699 0.00186 -0.00102 -0.02442 -0.01816 3.33882 R15 2.28948 -0.01529 -0.04803 -0.07186 -0.11989 2.16959 R16 2.61996 -0.01142 0.02312 -0.06580 -0.04268 2.57728 R17 3.33358 -0.01160 0.00266 -0.04509 -0.04654 3.28704 R18 2.21407 0.00129 0.01110 -0.02796 -0.01686 2.19722 R19 2.79341 -0.00612 0.00864 0.00102 0.00967 2.80308 R20 2.93039 -0.01250 0.03972 -0.05269 -0.01297 2.91741 A1 2.11116 -0.00258 -0.00678 -0.00837 -0.01900 2.09215 A2 1.94595 -0.00362 0.00105 -0.00051 0.01052 1.95648 A3 2.22474 0.00617 0.00542 0.00823 0.00715 2.23189 A4 2.09576 -0.00091 -0.00828 0.00086 -0.00482 2.09095 A5 1.92453 -0.00141 0.00581 0.00156 0.00514 1.92967 A6 2.26288 0.00232 0.00246 -0.00239 -0.00033 2.26255 A7 2.06292 0.00348 0.00716 0.00996 0.01711 2.08003 A8 2.12506 -0.00245 -0.00571 -0.00986 -0.01558 2.10949 A9 2.09520 -0.00103 -0.00144 -0.00010 -0.00154 2.09366 A10 2.12005 -0.00135 0.00239 -0.00694 -0.00552 2.11454 A11 2.07802 0.00037 -0.00015 0.00074 0.00108 2.07909 A12 2.08511 0.00098 -0.00225 0.00621 0.00444 2.08955 A13 2.11601 -0.00207 -0.00062 -0.00860 -0.00914 2.10687 A14 2.08767 0.00134 -0.00107 0.00675 0.00563 2.09330 A15 2.07949 0.00073 0.00171 0.00183 0.00350 2.08299 A16 2.06038 0.00343 0.00611 0.01320 0.02136 2.08174 A17 2.13438 -0.00267 -0.00437 -0.01513 -0.02055 2.11383 A18 2.08843 -0.00076 -0.00173 0.00198 -0.00081 2.08762 A19 2.44628 -0.02327 -0.06805 -0.16889 -0.21844 2.22784 A20 1.99593 -0.00128 -0.00426 -0.02080 -0.04376 1.95217 A21 1.95996 -0.00054 0.13384 -0.03502 0.13202 2.09198 A22 1.80050 0.02103 0.04439 0.13391 0.12933 1.92983 A23 0.98127 0.00889 0.10388 0.17143 0.35649 1.33776 A24 2.59298 -0.00698 0.02599 -0.00744 0.01703 2.61001 A25 2.03174 0.00008 -0.02363 -0.00742 -0.03306 1.99868 A26 2.05007 -0.00527 0.01962 -0.04029 -0.02002 2.03004 A27 1.58893 0.00497 -0.01656 0.00742 -0.00784 1.58109 A28 0.84304 0.00830 0.11480 0.03778 0.15171 0.99475 A29 1.52491 0.00631 0.02320 0.02796 0.05978 1.58469 A30 1.57020 -0.00325 -0.04188 0.00416 -0.04379 1.52641 A31 3.09457 0.00306 -0.01907 0.03209 0.01554 3.11011 A32 1.46741 -0.00341 0.03493 -0.03931 -0.00810 1.45931 A33 1.72112 0.00036 -0.01581 0.00727 -0.00737 1.71375 A34 3.95589 -0.00183 0.12957 -0.05582 0.08825 4.04414 A35 4.08181 -0.00518 -0.00401 -0.04771 -0.05309 4.02872 A36 2.99232 0.00290 0.05813 -0.01134 0.05168 3.04400 A37 3.88090 0.00674 0.24598 0.04279 0.27411 4.15501 A38 3.53253 0.00717 0.17906 -0.01253 0.16681 3.69934 A39 3.04936 -0.00685 -0.07715 -0.05476 -0.13172 2.91764 D1 -0.00615 0.00014 -0.01428 0.02263 0.00502 -0.00112 D2 3.13131 0.00038 -0.01984 0.02945 0.00342 3.13472 D3 -3.09625 0.00049 -0.00812 0.03471 0.02583 -3.07042 D4 0.04121 0.00074 -0.01369 0.04153 0.02422 0.06543 D5 0.01261 -0.00006 0.01075 -0.01520 -0.00136 0.01125 D6 -3.13230 -0.00003 0.00043 0.00073 0.00280 -3.12951 D7 3.09383 -0.00085 0.00332 -0.02976 -0.02588 3.06795 D8 -0.05109 -0.00081 -0.00699 -0.01383 -0.02172 -0.07281 D9 -2.77920 0.00703 0.13543 0.13742 0.22091 -2.55829 D10 -0.00629 -0.00280 -0.00722 -0.07231 -0.07457 -0.08086 D11 2.39599 -0.00954 -0.25321 -0.11509 -0.34867 2.04732 D12 0.41803 0.00776 0.14249 0.15111 0.24471 0.66274 D13 -3.09224 -0.00207 -0.00016 -0.05862 -0.05076 3.14018 D14 -0.68996 -0.00880 -0.24614 -0.10141 -0.32487 -1.01483 D15 -0.00435 -0.00008 0.00788 -0.01465 -0.00547 -0.00982 D16 3.13798 -0.00003 0.00076 -0.00383 -0.00323 3.13475 D17 -3.14090 -0.00037 0.01466 -0.02297 -0.00353 3.13876 D18 0.00143 -0.00032 0.00754 -0.01215 -0.00129 0.00014 D19 -2.65026 0.00558 0.09881 0.03142 0.13328 -2.51698 D20 -0.06088 0.00106 0.03085 0.00578 0.03845 -0.02244 D21 2.68977 -0.00611 -0.14821 0.01831 -0.12836 2.56141 D22 0.48668 0.00584 0.09256 0.03909 0.13146 0.61814 D23 3.07606 0.00132 0.02460 0.01345 0.03663 3.11268 D24 -0.45648 -0.00584 -0.15446 0.02598 -0.13018 -0.58666 D25 0.00812 0.00000 0.00131 0.00052 0.00265 0.01077 D26 -3.13766 0.00006 -0.00185 0.00534 0.00303 -3.13463 D27 -3.13419 -0.00005 0.00828 -0.01011 0.00042 -3.13378 D28 0.00322 0.00001 0.00512 -0.00529 0.00080 0.00401 D29 -0.00151 0.00006 -0.00464 0.00667 0.00096 -0.00055 D30 3.13661 0.00005 -0.00032 -0.00110 -0.00242 3.13420 D31 -3.13890 0.00000 -0.00147 0.00184 0.00059 -3.13831 D32 -0.00078 -0.00001 0.00286 -0.00593 -0.00279 -0.00357 D33 -0.00893 -0.00003 -0.00154 0.00091 -0.00161 -0.01054 D34 3.13589 -0.00006 0.00848 -0.01455 -0.00566 3.13023 D35 3.13611 -0.00001 -0.00584 0.00863 0.00175 3.13786 D36 -0.00225 -0.00004 0.00419 -0.00683 -0.00230 -0.00456 D37 -0.02220 0.00253 0.01877 0.06196 0.07940 0.05719 D38 3.12650 0.00232 0.02295 0.05973 0.08010 -3.07658 D39 2.88001 -0.01169 -0.08760 -0.12757 -0.22960 2.65041 D40 -0.25447 -0.01190 -0.08342 -0.12980 -0.22890 -0.48337 D41 0.04850 -0.00226 -0.02925 -0.03807 -0.06842 -0.01992 D42 0.20044 0.00330 0.01299 0.01840 0.03030 0.23074 D43 -3.00086 0.00459 0.04790 0.01669 0.06330 -2.93756 D44 2.91294 -0.00762 -0.05011 -0.05340 -0.10183 2.81111 D45 3.06488 -0.00206 -0.00787 0.00307 -0.00311 3.06177 D46 -0.13641 -0.00077 0.02704 0.00136 0.02988 -0.10653 Item Value Threshold Converged? Maximum Force 0.041587 0.000450 NO RMS Force 0.008436 0.000300 NO Maximum Displacement 0.481828 0.001800 NO RMS Displacement 0.098142 0.001200 NO Predicted change in Energy=-3.529366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.510670 -0.951047 -0.019676 2 6 0 -2.061911 -0.939574 0.027289 3 6 0 -1.382012 0.271501 0.077559 4 6 0 -2.117153 1.472152 0.069894 5 6 0 -3.499076 1.464478 0.026114 6 6 0 -4.212354 0.247177 -0.012883 7 6 0 -4.046044 -2.294107 0.027012 8 6 0 -1.549622 -2.271551 0.020296 9 1 0 -0.300025 0.300010 0.119467 10 1 0 -1.582938 2.421294 0.102711 11 1 0 -4.047705 2.404257 0.027941 12 1 0 -5.296437 0.261853 -0.036226 13 1 0 -5.026258 -2.703156 -0.504385 14 1 0 -0.617541 -3.174866 0.438977 15 16 0 -2.767550 -3.513159 -0.005417 16 1 0 -4.710587 -2.614330 0.906767 17 1 0 -0.533074 -2.429946 -0.521415 18 8 0 -3.837969 -4.539509 -0.038070 19 8 0 -1.578278 -4.445657 0.309994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449565 0.000000 3 C 2.456677 1.389782 0.000000 4 C 2.796749 2.412736 1.407855 0.000000 5 C 2.415986 2.800876 2.430596 1.382637 0.000000 6 C 1.388577 2.456500 2.831891 2.428432 1.411420 7 C 1.446588 2.402403 3.698914 4.231686 3.798175 8 C 2.364537 1.427112 2.549212 3.786801 4.214061 9 H 3.448585 2.156226 1.083173 2.162944 3.405675 10 H 3.886362 3.395665 2.159309 1.089648 2.143117 11 H 3.398343 3.889034 3.414239 2.144204 1.088202 12 H 2.158788 3.451032 3.916090 3.403517 2.163493 13 H 2.366821 3.490022 4.740019 5.121122 4.470223 14 H 3.677761 2.692995 3.548589 4.896921 5.476971 15 S 2.667743 2.668770 4.031160 5.028123 5.031202 16 H 2.250469 3.254808 4.482747 4.911781 4.345110 17 H 3.362285 2.204456 2.894354 4.252685 4.925799 18 O 3.603404 4.014745 5.402861 6.254033 6.013885 19 O 4.006884 3.550554 4.726957 5.947142 6.220911 6 7 8 9 10 6 C 0.000000 7 C 2.547032 0.000000 8 C 3.665410 2.496533 0.000000 9 H 3.914923 4.557482 2.860813 0.000000 10 H 3.413792 5.320491 4.693687 2.479111 0.000000 11 H 2.163740 4.698364 5.301288 4.298992 2.465960 12 H 1.084434 2.846123 4.523268 4.998982 4.297972 13 H 3.099755 1.187656 3.542397 5.634313 6.203629 14 H 4.983697 3.563717 1.363836 3.503950 5.688767 15 S 4.028354 1.766829 1.739426 4.543626 6.052498 16 H 3.046673 1.148098 3.300762 5.344743 5.982158 17 H 4.578503 3.558115 1.162716 2.813841 5.002628 18 O 4.801370 2.255961 3.222356 5.996900 7.318317 19 O 5.391223 3.286200 2.193510 4.918494 6.870080 11 12 13 14 15 11 H 0.000000 12 H 2.480593 0.000000 13 H 5.227486 3.013877 0.000000 14 H 6.562133 5.824854 4.533126 0.000000 15 S 6.054397 4.543890 2.450885 2.221366 0.000000 16 H 5.137895 3.083000 1.448755 4.157650 2.327094 17 H 6.001995 5.492797 4.501515 1.218356 2.536235 18 O 6.947246 5.017988 2.236441 3.530012 1.483326 19 O 7.286902 6.008762 3.948176 1.598299 1.543828 16 17 18 19 16 H 0.000000 17 H 4.418746 0.000000 18 O 2.315273 3.950469 0.000000 19 O 3.677126 2.418012 2.288266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784437 -0.726944 0.031283 2 6 0 0.771973 0.722554 0.037582 3 6 0 1.971392 1.423783 0.003436 4 6 0 3.183862 0.708819 -0.024811 5 6 0 3.199011 -0.673717 -0.031861 6 6 0 1.993821 -1.407987 -0.010164 7 6 0 -0.550069 -1.282392 -0.025171 8 6 0 -0.568060 1.212135 0.073244 9 1 0 1.981967 2.506902 0.001166 10 1 0 4.123899 1.259509 -0.044945 11 1 0 4.147543 -1.206287 -0.060806 12 1 0 2.026310 -2.491806 -0.026840 13 1 0 -0.938872 -2.288069 0.472796 14 1 0 -1.489725 2.143872 -0.304180 15 16 0 -1.789454 -0.026291 0.063273 16 1 0 -0.866451 -1.919431 -0.926400 17 1 0 -0.738640 2.205373 0.653150 18 8 0 -2.797967 -1.114022 0.064080 19 8 0 -2.743654 1.158158 -0.201273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6931886 0.6667154 0.5373372 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 338.9423016050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001706 -0.000646 -0.000310 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873972023017E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0026 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 0.006018698 0.014386873 0.001930039 2 6 -0.011581708 0.004339116 0.009809939 3 6 -0.000644768 -0.002896156 -0.001888839 4 6 0.006688452 0.000641521 0.000076454 5 6 -0.007434534 -0.000997904 -0.000477369 6 6 0.003663051 -0.002715278 -0.001663784 7 6 -0.046335646 -0.029900351 0.013196737 8 6 0.026043288 -0.023394338 -0.029589139 9 1 0.000987526 -0.000098426 0.000470160 10 1 0.000712832 -0.000197921 0.000179150 11 1 -0.000716272 -0.000403495 -0.000075536 12 1 -0.001020260 -0.000610398 -0.000113083 13 1 0.026831912 0.022809556 -0.005371388 14 1 -0.012272658 0.018440041 0.008088655 15 16 0.003407328 -0.016046703 0.013101591 16 1 0.006593398 0.017553036 0.003877131 17 1 -0.011980763 0.003415999 -0.000544528 18 8 0.013843277 -0.002975370 -0.012795525 19 8 -0.002803154 -0.001349803 0.001789337 ------------------------------------------------------------------- Cartesian Forces: Max 0.046335646 RMS 0.012648401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027598005 RMS 0.006491572 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.73D-02 DEPred=-3.53D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.94D-01 DXNew= 2.0182D+00 2.9815D+00 Trust test= 1.06D+00 RLast= 9.94D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.01495 0.01633 0.01772 0.01872 Eigenvalues --- 0.02085 0.02127 0.02134 0.02189 0.02218 Eigenvalues --- 0.02237 0.02281 0.02853 0.03901 0.04467 Eigenvalues --- 0.05564 0.08048 0.10555 0.12379 0.15018 Eigenvalues --- 0.15994 0.16000 0.16000 0.16003 0.16803 Eigenvalues --- 0.18159 0.19819 0.21750 0.22004 0.22779 Eigenvalues --- 0.23018 0.24414 0.25400 0.27544 0.33650 Eigenvalues --- 0.33654 0.33797 0.33805 0.34403 0.34758 Eigenvalues --- 0.39258 0.42024 0.43730 0.46247 0.47649 Eigenvalues --- 0.49499 0.55061 0.58352 0.64866 0.77631 Eigenvalues --- 1.09689 RFO step: Lambda=-2.25427696D-02 EMin= 5.26077236D-03 Quartic linear search produced a step of 0.38282. Iteration 1 RMS(Cart)= 0.06088115 RMS(Int)= 0.01190476 Iteration 2 RMS(Cart)= 0.00777972 RMS(Int)= 0.00677904 Iteration 3 RMS(Cart)= 0.00010905 RMS(Int)= 0.00675111 Iteration 4 RMS(Cart)= 0.00000963 RMS(Int)= 0.00675110 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00675110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73928 -0.01098 -0.00168 -0.01877 -0.02084 2.71844 R2 2.62403 -0.00453 0.00259 -0.00184 0.00113 2.62516 R3 2.73365 0.00510 0.03124 -0.00392 0.02804 2.76170 R4 2.62631 -0.00180 -0.00270 0.00170 -0.00084 2.62547 R5 2.69685 0.00396 0.03269 -0.00122 0.02900 2.72586 R6 2.66046 -0.00014 -0.00116 0.00170 0.00016 2.66062 R7 2.04690 0.00100 0.00099 0.00299 0.00398 2.05088 R8 2.61280 0.00658 -0.00859 0.01077 0.00165 2.61445 R9 2.05914 0.00018 0.00295 0.00085 0.00380 2.06294 R10 2.66720 -0.00192 -0.00079 -0.00145 -0.00238 2.66482 R11 2.05640 0.00001 0.00224 0.00027 0.00251 2.05892 R12 2.04928 0.00101 0.00182 0.00372 0.00553 2.05481 R13 2.24434 -0.02760 -0.05399 -0.08695 -0.14094 2.10341 R14 3.33882 0.02444 -0.00695 0.02787 0.02385 3.36268 R15 2.16959 -0.00574 -0.04590 -0.03690 -0.08279 2.08680 R16 2.57728 -0.01812 -0.01634 -0.02725 -0.04359 2.53368 R17 3.28704 0.00350 -0.01781 0.00376 -0.01487 3.27217 R18 2.19722 -0.01069 -0.00645 -0.05553 -0.06199 2.13523 R19 2.80308 -0.00765 0.00370 -0.00054 0.00316 2.80624 R20 2.91741 -0.00098 -0.00497 0.04663 0.04166 2.95907 A1 2.09215 0.00317 -0.00728 0.00324 -0.00517 2.08698 A2 1.95648 -0.00155 0.00403 0.00173 0.00829 1.96476 A3 2.23189 -0.00161 0.00274 -0.00451 -0.00341 2.22848 A4 2.09095 0.00111 -0.00185 0.00324 0.00160 2.09255 A5 1.92967 0.00370 0.00197 0.00374 0.00666 1.93633 A6 2.26255 -0.00480 -0.00013 -0.00683 -0.00838 2.25417 A7 2.08003 -0.00013 0.00655 -0.00109 0.00581 2.08585 A8 2.10949 -0.00005 -0.00596 0.00004 -0.00614 2.10335 A9 2.09366 0.00018 -0.00059 0.00102 0.00025 2.09391 A10 2.11454 -0.00226 -0.00211 -0.00317 -0.00565 2.10889 A11 2.07909 0.00039 0.00041 -0.00200 -0.00141 2.07768 A12 2.08955 0.00187 0.00170 0.00519 0.00707 2.09662 A13 2.10687 -0.00207 -0.00350 -0.00340 -0.00705 2.09982 A14 2.09330 0.00188 0.00215 0.00570 0.00791 2.10121 A15 2.08299 0.00019 0.00134 -0.00233 -0.00092 2.08207 A16 2.08174 0.00019 0.00818 0.00128 0.01021 2.09194 A17 2.11383 -0.00074 -0.00787 -0.00376 -0.01203 2.10180 A18 2.08762 0.00055 -0.00031 0.00247 0.00176 2.08938 A19 2.22784 -0.01462 -0.08362 -0.11220 -0.19533 2.03251 A20 1.95217 0.00168 -0.01675 -0.00291 -0.02836 1.92381 A21 2.09198 -0.01581 0.05054 -0.09152 -0.03357 2.05841 A22 1.92983 0.00777 0.04951 0.02066 0.02501 1.95484 A23 1.33776 0.01611 0.13647 0.12869 0.27679 1.61456 A24 2.61001 -0.01488 0.00652 -0.07856 -0.07175 2.53826 A25 1.99868 0.00543 -0.01266 0.00360 -0.01367 1.98500 A26 2.03004 -0.00414 -0.00767 -0.00168 -0.00320 2.02684 A27 1.58109 0.00714 -0.00300 0.02355 0.01410 1.59519 A28 0.99475 0.00471 0.05808 0.10618 0.17401 1.16875 A29 1.58469 -0.00950 0.02288 -0.01089 0.01645 1.60114 A30 1.52641 0.01204 -0.01676 0.02086 -0.00091 1.52550 A31 3.11011 0.00257 0.00595 0.00966 0.01544 3.12555 A32 1.45931 0.00504 -0.00310 0.00256 -0.00198 1.45733 A33 1.71375 -0.00761 -0.00282 -0.01221 -0.01345 1.70030 A34 4.04414 -0.01413 0.03378 -0.09443 -0.06192 3.98222 A35 4.02872 0.00129 -0.02032 0.00191 -0.01687 4.01185 A36 3.04400 -0.00446 0.01978 -0.00834 0.01447 3.05846 A37 4.15501 -0.00482 0.10493 -0.11330 -0.00785 4.14716 A38 3.69934 0.00390 0.06386 0.07746 0.14060 3.83994 A39 2.91764 -0.00627 -0.05042 -0.07708 -0.12913 2.78850 D1 -0.00112 0.00055 0.00192 0.02899 0.02790 0.02677 D2 3.13472 0.00158 0.00131 0.05317 0.04976 -3.09870 D3 -3.07042 0.00047 0.00989 0.02304 0.03201 -3.03841 D4 0.06543 0.00151 0.00927 0.04722 0.05388 0.11931 D5 0.01125 -0.00046 -0.00052 -0.02195 -0.01986 -0.00861 D6 -3.12951 -0.00024 0.00107 -0.01073 -0.00827 -3.13778 D7 3.06795 -0.00032 -0.00991 -0.01460 -0.02415 3.04380 D8 -0.07281 -0.00010 -0.00832 -0.00339 -0.01256 -0.08537 D9 -2.55829 0.00168 0.08457 0.08375 0.13910 -2.41919 D10 -0.08086 -0.00321 -0.02855 -0.06224 -0.08685 -0.16770 D11 2.04732 0.00160 -0.13348 0.05106 -0.07899 1.96833 D12 0.66274 0.00135 0.09368 0.07678 0.14365 0.80639 D13 3.14018 -0.00354 -0.01943 -0.06921 -0.08230 3.05788 D14 -1.01483 0.00127 -0.12437 0.04410 -0.07445 -1.08928 D15 -0.00982 -0.00020 -0.00210 -0.01512 -0.01599 -0.02581 D16 3.13475 -0.00003 -0.00124 -0.00457 -0.00578 3.12897 D17 3.13876 -0.00150 -0.00135 -0.04456 -0.04239 3.09637 D18 0.00014 -0.00133 -0.00049 -0.03401 -0.03218 -0.03203 D19 -2.51698 0.00134 0.05102 0.12746 0.17470 -2.34228 D20 -0.02244 0.00088 0.01472 -0.01180 0.00558 -0.01686 D21 2.56141 -0.00302 -0.04914 -0.08926 -0.13502 2.42639 D22 0.61814 0.00254 0.05033 0.15475 0.19920 0.81734 D23 3.11268 0.00208 0.01402 0.01549 0.03008 -3.14043 D24 -0.58666 -0.00182 -0.04984 -0.06197 -0.11052 -0.69718 D25 0.01077 -0.00025 0.00101 -0.00532 -0.00376 0.00701 D26 -3.13463 -0.00003 0.00116 0.00294 0.00363 -3.13100 D27 -3.13378 -0.00042 0.00016 -0.01578 -0.01392 3.13548 D28 0.00401 -0.00019 0.00030 -0.00752 -0.00654 -0.00253 D29 -0.00055 0.00031 0.00037 0.01241 0.01184 0.01129 D30 3.13420 0.00021 -0.00093 0.00664 0.00487 3.13907 D31 -3.13831 0.00009 0.00023 0.00411 0.00439 -3.13393 D32 -0.00357 -0.00002 -0.00107 -0.00165 -0.00257 -0.00614 D33 -0.01054 0.00007 -0.00061 0.00169 0.00032 -0.01022 D34 3.13023 -0.00015 -0.00217 -0.00936 -0.01119 3.11904 D35 3.13786 0.00017 0.00067 0.00739 0.00717 -3.13815 D36 -0.00456 -0.00005 -0.00088 -0.00366 -0.00434 -0.00889 D37 0.05719 0.00300 0.03039 0.04633 0.07539 0.13259 D38 -3.07658 0.00258 0.03066 0.04633 0.07338 -3.00320 D39 2.65041 -0.00948 -0.08790 -0.12520 -0.22494 2.42547 D40 -0.48337 -0.00990 -0.08763 -0.12521 -0.22696 -0.71033 D41 -0.01992 -0.00232 -0.02619 -0.01996 -0.04819 -0.06811 D42 0.23074 0.00491 0.01160 0.05862 0.07077 0.30151 D43 -2.93756 0.00395 0.02423 0.05712 0.08095 -2.85661 D44 2.81111 -0.01066 -0.03898 -0.12207 -0.16390 2.64721 D45 3.06177 -0.00343 -0.00119 -0.04349 -0.04494 3.01683 D46 -0.10653 -0.00439 0.01144 -0.04499 -0.03477 -0.14130 Item Value Threshold Converged? Maximum Force 0.027598 0.000450 NO RMS Force 0.006492 0.000300 NO Maximum Displacement 0.291940 0.001800 NO RMS Displacement 0.062705 0.001200 NO Predicted change in Energy=-2.028658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.511938 -0.965807 0.004676 2 6 0 -2.074022 -0.949814 0.043688 3 6 0 -1.396089 0.261903 0.092771 4 6 0 -2.125488 1.465999 0.072235 5 6 0 -3.507660 1.456781 0.012176 6 6 0 -4.210674 0.234675 -0.015853 7 6 0 -4.060562 -2.317361 0.094594 8 6 0 -1.542156 -2.289993 0.002080 9 1 0 -0.311861 0.285424 0.134285 10 1 0 -1.584602 2.413803 0.101031 11 1 0 -4.065046 2.392850 -0.000997 12 1 0 -5.297718 0.238708 -0.041792 13 1 0 -4.920941 -2.548668 -0.572624 14 1 0 -0.656785 -3.143521 0.536180 15 16 0 -2.758535 -3.521037 -0.054856 16 1 0 -4.629794 -2.585362 1.002118 17 1 0 -0.629354 -2.443209 -0.646011 18 8 0 -3.817684 -4.560431 -0.110358 19 8 0 -1.576296 -4.459119 0.362608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438534 0.000000 3 C 2.447826 1.389338 0.000000 4 C 2.800087 2.416529 1.407938 0.000000 5 C 2.422603 2.801430 2.427542 1.383507 0.000000 6 C 1.389176 2.443735 2.816812 2.423204 1.410162 7 C 1.461428 2.412284 3.708372 4.249567 3.815316 8 C 2.373503 1.442461 2.557682 3.801667 4.231031 9 H 3.438441 2.153888 1.085278 2.164913 3.405895 10 H 3.891744 3.399520 2.160157 1.091659 2.149869 11 H 3.403900 3.890961 3.416586 2.150885 1.089532 12 H 2.154536 3.436875 3.904018 3.403277 2.165854 13 H 2.196364 3.322819 4.557043 4.934365 4.287537 14 H 3.629991 2.657717 3.512847 4.860042 5.437356 15 S 2.664651 2.662604 4.023517 5.028661 5.034318 16 H 2.206229 3.182071 4.403484 4.852809 4.310230 17 H 3.303847 2.189288 2.907115 4.246905 4.891603 18 O 3.609437 4.012561 5.400027 6.262166 6.026439 19 O 4.009745 3.558745 4.732160 5.957596 6.233044 6 7 8 9 10 6 C 0.000000 7 C 2.558832 0.000000 8 C 3.673589 2.520253 0.000000 9 H 3.902033 4.563861 2.857251 0.000000 10 H 3.414456 5.339881 4.705028 2.480115 0.000000 11 H 2.163134 4.711183 5.319211 4.306501 2.482630 12 H 1.087361 2.842999 4.527748 4.989184 4.305655 13 H 2.926000 1.113075 3.437060 5.456686 6.017565 14 H 4.934276 3.530331 1.340767 3.469605 5.651022 15 S 4.026860 1.779451 1.731556 4.528922 6.051838 16 H 3.027298 1.104287 3.258960 5.257289 5.922566 17 H 4.515973 3.512481 1.129913 2.855714 5.006110 18 O 4.812111 2.265471 3.216451 5.986064 7.326068 19 O 5.395821 3.290978 2.199148 4.915447 6.877903 11 12 13 14 15 11 H 0.000000 12 H 2.482231 0.000000 13 H 5.047566 2.862378 0.000000 14 H 6.523512 5.771636 4.445934 0.000000 15 S 6.056727 4.536883 2.426847 2.215670 0.000000 16 H 5.109576 3.084030 1.601851 4.038990 2.343991 17 H 5.967202 5.417692 4.293510 1.374323 2.458574 18 O 6.958539 5.022642 2.340524 3.523766 1.484997 19 O 7.299012 6.006838 3.963727 1.614443 1.565874 16 17 18 19 16 H 0.000000 17 H 4.328978 0.000000 18 O 2.407908 3.864583 0.000000 19 O 3.639202 2.444975 2.292985 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783081 -0.723724 0.000014 2 6 0 0.767959 0.714524 0.024374 3 6 0 1.964594 1.420075 0.001530 4 6 0 3.184186 0.716760 -0.013773 5 6 0 3.204966 -0.666591 -0.014669 6 6 0 1.998400 -1.396491 -0.013933 7 6 0 -0.556697 -1.297037 -0.109882 8 6 0 -0.583183 1.214859 0.093468 9 1 0 1.964602 2.505335 0.007777 10 1 0 4.120003 1.278813 -0.021586 11 1 0 4.152863 -1.203589 -0.028930 12 1 0 2.025938 -2.483281 -0.035948 13 1 0 -0.766759 -2.190756 0.519465 14 1 0 -1.457702 2.104159 -0.398485 15 16 0 -1.787518 -0.029253 0.100480 16 1 0 -0.816007 -1.831461 -1.040795 17 1 0 -0.753422 2.094722 0.781627 18 8 0 -2.803638 -1.112108 0.112408 19 8 0 -2.752495 1.149590 -0.261606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7006928 0.6644805 0.5378248 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 339.0429796852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000793 -0.000053 -0.001410 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661553866379E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0019 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 0.008524512 0.014598856 0.008152755 2 6 -0.005235956 -0.000845407 0.009967104 3 6 0.001363132 -0.001756974 -0.002696886 4 6 0.007756673 0.000226432 -0.000089674 5 6 -0.007648923 -0.002024053 -0.000486211 6 6 -0.000313871 -0.002436228 -0.000484624 7 6 -0.015560772 -0.000213417 -0.001012392 8 6 0.029436589 -0.016416185 -0.033092647 9 1 0.000612078 0.000096825 0.000701188 10 1 -0.000235427 -0.000893848 0.000360030 11 1 0.000067883 -0.000699710 -0.000206000 12 1 -0.000317450 0.000024153 -0.000075120 13 1 0.002237613 0.004176278 -0.007522582 14 1 -0.016424533 0.025396923 0.004501268 15 16 0.001409215 -0.044444769 0.037756360 16 1 -0.001546219 0.009037383 0.010855577 17 1 -0.004938379 0.005661289 -0.001643645 18 8 0.017037198 0.002777154 -0.021739430 19 8 -0.016223361 0.007735297 -0.003245071 ------------------------------------------------------------------- Cartesian Forces: Max 0.044444769 RMS 0.012481741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025220390 RMS 0.006084242 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.12D-02 DEPred=-2.03D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 3.3941D+00 2.2640D+00 Trust test= 1.05D+00 RLast= 7.55D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.01562 0.01650 0.01815 0.01926 Eigenvalues --- 0.02086 0.02128 0.02135 0.02189 0.02222 Eigenvalues --- 0.02235 0.02742 0.03161 0.03736 0.04512 Eigenvalues --- 0.05566 0.07470 0.10089 0.11776 0.13784 Eigenvalues --- 0.15993 0.15998 0.16000 0.16001 0.16742 Eigenvalues --- 0.18386 0.19507 0.21996 0.22551 0.22777 Eigenvalues --- 0.23312 0.24219 0.25026 0.26125 0.33653 Eigenvalues --- 0.33654 0.33802 0.33811 0.34328 0.36811 Eigenvalues --- 0.39241 0.41939 0.43741 0.46183 0.47630 Eigenvalues --- 0.49338 0.53156 0.55547 0.63175 0.76856 Eigenvalues --- 1.08986 RFO step: Lambda=-1.73404432D-02 EMin= 7.62918376D-03 Quartic linear search produced a step of 0.49208. Iteration 1 RMS(Cart)= 0.06465685 RMS(Int)= 0.01028109 Iteration 2 RMS(Cart)= 0.00769722 RMS(Int)= 0.00476128 Iteration 3 RMS(Cart)= 0.00013643 RMS(Int)= 0.00475881 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00475881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71844 -0.00740 -0.01026 -0.01880 -0.02938 2.68905 R2 2.62516 -0.00353 0.00056 -0.00430 -0.00354 2.62162 R3 2.76170 0.00590 0.01380 -0.00202 0.00926 2.77096 R4 2.62547 -0.00122 -0.00041 0.00027 0.00027 2.62573 R5 2.72586 -0.00186 0.01427 -0.02069 -0.00531 2.72055 R6 2.66062 -0.00112 0.00008 -0.00146 -0.00157 2.65905 R7 2.05088 0.00064 0.00196 0.00174 0.00369 2.05457 R8 2.61445 0.00706 0.00081 0.01577 0.01599 2.63044 R9 2.06294 -0.00088 0.00187 -0.00328 -0.00141 2.06152 R10 2.66482 -0.00232 -0.00117 -0.00428 -0.00584 2.65898 R11 2.05892 -0.00063 0.00124 -0.00244 -0.00120 2.05772 R12 2.05481 0.00032 0.00272 0.00106 0.00378 2.05860 R13 2.10341 0.00191 -0.06935 0.00383 -0.06553 2.03788 R14 3.36268 0.02494 0.01174 0.04768 0.05947 3.42215 R15 2.08680 0.00753 -0.04074 0.03939 -0.00135 2.08545 R16 2.53368 -0.02522 -0.02145 -0.06958 -0.09103 2.44265 R17 3.27217 0.01823 -0.00732 0.03571 0.03027 3.30244 R18 2.13523 -0.00381 -0.03050 -0.03587 -0.06637 2.06886 R19 2.80624 -0.01328 0.00155 -0.02214 -0.02059 2.78565 R20 2.95907 -0.01775 0.02050 -0.08824 -0.06774 2.89133 A1 2.08698 0.00358 -0.00255 0.01211 0.00975 2.09673 A2 1.96476 -0.00082 0.00408 -0.00350 0.00134 1.96611 A3 2.22848 -0.00268 -0.00168 -0.00741 -0.01011 2.21837 A4 2.09255 0.00122 0.00079 0.00426 0.00387 2.09642 A5 1.93633 0.00448 0.00328 0.01296 0.02033 1.95666 A6 2.25417 -0.00571 -0.00412 -0.01724 -0.02447 2.22970 A7 2.08585 -0.00132 0.00286 -0.00790 -0.00418 2.08167 A8 2.10335 0.00076 -0.00302 0.00448 0.00102 2.10437 A9 2.09391 0.00056 0.00012 0.00350 0.00319 2.09711 A10 2.10889 -0.00119 -0.00278 0.00000 -0.00295 2.10594 A11 2.07768 0.00034 -0.00070 -0.00098 -0.00159 2.07608 A12 2.09662 0.00086 0.00348 0.00099 0.00454 2.10116 A13 2.09982 -0.00061 -0.00347 0.00168 -0.00216 2.09766 A14 2.10121 0.00062 0.00389 0.00032 0.00439 2.10560 A15 2.08207 -0.00001 -0.00045 -0.00200 -0.00227 2.07981 A16 2.09194 -0.00167 0.00502 -0.01033 -0.00490 2.08704 A17 2.10180 0.00086 -0.00592 0.00557 -0.00058 2.10122 A18 2.08938 0.00082 0.00087 0.00481 0.00547 2.09485 A19 2.03251 -0.00436 -0.09612 -0.01719 -0.11807 1.91444 A20 1.92381 0.00318 -0.01395 0.01095 -0.00702 1.91679 A21 2.05841 -0.01206 -0.01652 -0.06016 -0.07443 1.98398 A22 1.95484 0.00005 0.01231 -0.01390 -0.02175 1.93310 A23 1.61456 0.00789 0.13621 0.08997 0.22714 1.84170 A24 2.53826 -0.01746 -0.03531 -0.15376 -0.18446 2.35380 A25 1.98500 0.00517 -0.00673 0.01132 -0.00301 1.98199 A26 2.02684 -0.00566 -0.00157 -0.01694 -0.00819 2.01866 A27 1.59519 0.00855 0.00694 0.06147 0.04735 1.64254 A28 1.16875 0.00836 0.08563 0.10326 0.20745 1.37620 A29 1.60114 -0.01193 0.00809 -0.02765 -0.01462 1.58651 A30 1.52550 0.00814 -0.00045 0.00794 0.00449 1.52999 A31 3.12555 -0.00409 0.00760 -0.02149 -0.01240 3.11316 A32 1.45733 0.00931 -0.00098 0.02344 0.02032 1.47765 A33 1.70030 -0.00521 -0.00662 -0.00195 -0.00793 1.69238 A34 3.98222 -0.00889 -0.03047 -0.04921 -0.08145 3.90077 A35 4.01185 -0.00049 -0.00830 -0.00562 -0.01120 4.00065 A36 3.05846 -0.00262 0.00712 -0.00420 0.00570 3.06417 A37 4.14716 -0.00191 -0.00386 0.04052 0.03818 4.18533 A38 3.83994 0.00057 0.06919 -0.01328 0.05359 3.89354 A39 2.78850 -0.00494 -0.06354 -0.06786 -0.13408 2.65442 D1 0.02677 -0.00003 0.01373 0.00830 0.01990 0.04667 D2 -3.09870 0.00082 0.02449 0.00953 0.03210 -3.06660 D3 -3.03841 -0.00088 0.01575 -0.00680 0.00632 -3.03209 D4 0.11931 -0.00003 0.02651 -0.00558 0.01852 0.13782 D5 -0.00861 -0.00011 -0.00977 -0.00508 -0.01347 -0.02208 D6 -3.13778 -0.00036 -0.00407 -0.00921 -0.01290 3.13250 D7 3.04380 0.00104 -0.01188 0.01295 0.00300 3.04680 D8 -0.08537 0.00079 -0.00618 0.00882 0.00357 -0.08181 D9 -2.41919 0.00096 0.06845 0.04666 0.10534 -2.31385 D10 -0.16770 0.00018 -0.04274 0.02212 -0.01775 -0.18545 D11 1.96833 0.00209 -0.03887 -0.01841 -0.05593 1.91240 D12 0.80639 -0.00032 0.07069 0.02899 0.08949 0.89589 D13 3.05788 -0.00110 -0.04050 0.00444 -0.03360 3.02428 D14 -1.08928 0.00081 -0.03663 -0.03608 -0.07178 -1.16106 D15 -0.02581 0.00028 -0.00787 -0.00480 -0.01119 -0.03700 D16 3.12897 -0.00008 -0.00284 -0.01187 -0.01422 3.11475 D17 3.09637 -0.00063 -0.02086 -0.00591 -0.02496 3.07141 D18 -0.03203 -0.00099 -0.01583 -0.01297 -0.02799 -0.06003 D19 -2.34228 -0.00082 0.08597 0.09880 0.17018 -2.17210 D20 -0.01686 -0.00015 0.00275 -0.01418 -0.00888 -0.02573 D21 2.42639 -0.00072 -0.06644 -0.00090 -0.06247 2.36391 D22 0.81734 0.00004 0.09802 0.09987 0.18315 1.00049 D23 -3.14043 0.00071 0.01480 -0.01311 0.00409 -3.13634 D24 -0.69718 0.00014 -0.05439 0.00017 -0.04951 -0.74669 D25 0.00701 -0.00029 -0.00185 -0.00150 -0.00343 0.00358 D26 -3.13100 -0.00033 0.00178 -0.00478 -0.00355 -3.13455 D27 3.13548 0.00007 -0.00685 0.00553 -0.00043 3.13506 D28 -0.00253 0.00004 -0.00322 0.00225 -0.00055 -0.00308 D29 0.01129 0.00008 0.00582 0.00457 0.00962 0.02091 D30 3.13907 0.00023 0.00240 0.00454 0.00664 -3.13748 D31 -3.13393 0.00012 0.00216 0.00788 0.00973 -3.12419 D32 -0.00614 0.00026 -0.00127 0.00785 0.00675 0.00061 D33 -0.01022 0.00010 0.00016 -0.00123 -0.00112 -0.01134 D34 3.11904 0.00035 -0.00551 0.00287 -0.00173 3.11731 D35 -3.13815 -0.00006 0.00353 -0.00122 0.00176 -3.13639 D36 -0.00889 0.00020 -0.00214 0.00288 0.00116 -0.00774 D37 0.13259 -0.00080 0.03710 -0.02636 0.00986 0.14245 D38 -3.00320 0.00077 0.03611 -0.01773 0.01745 -2.98576 D39 2.42547 -0.00399 -0.11069 -0.05227 -0.16579 2.25968 D40 -0.71033 -0.00243 -0.11168 -0.04364 -0.15820 -0.86853 D41 -0.06811 0.00053 -0.02371 0.02388 -0.00125 -0.06936 D42 0.30151 0.00619 0.03483 0.08138 0.11887 0.42039 D43 -2.85661 0.00547 0.03983 0.09174 0.13283 -2.72378 D44 2.64721 -0.01079 -0.08065 -0.12639 -0.21365 2.43356 D45 3.01683 -0.00513 -0.02211 -0.06888 -0.09353 2.92330 D46 -0.14130 -0.00585 -0.01711 -0.05853 -0.07957 -0.22087 Item Value Threshold Converged? Maximum Force 0.025220 0.000450 NO RMS Force 0.006084 0.000300 NO Maximum Displacement 0.289214 0.001800 NO RMS Displacement 0.064258 0.001200 NO Predicted change in Energy=-1.500274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.508913 -0.978551 0.015384 2 6 0 -2.086027 -0.969869 0.029753 3 6 0 -1.396692 0.235430 0.081919 4 6 0 -2.119870 1.442455 0.074778 5 6 0 -3.510767 1.436307 0.020517 6 6 0 -4.212527 0.216944 -0.002584 7 6 0 -4.066295 -2.331716 0.106950 8 6 0 -1.535226 -2.297438 -0.052580 9 1 0 -0.310166 0.249924 0.118327 10 1 0 -1.573123 2.385837 0.109186 11 1 0 -4.069940 2.370617 0.011152 12 1 0 -5.301711 0.215134 -0.022167 13 1 0 -4.831865 -2.460737 -0.641517 14 1 0 -0.714840 -2.990476 0.666775 15 16 0 -2.747832 -3.554716 -0.106055 16 1 0 -4.557887 -2.544102 1.071885 17 1 0 -0.697527 -2.420955 -0.746534 18 8 0 -3.798056 -4.587371 -0.166343 19 8 0 -1.637942 -4.450898 0.447106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422985 0.000000 3 C 2.437141 1.389478 0.000000 4 C 2.791816 2.412981 1.407106 0.000000 5 C 2.414865 2.796364 2.432116 1.391968 0.000000 6 C 1.387301 2.435482 2.817163 2.426329 1.407071 7 C 1.466327 2.404589 3.703734 4.246642 3.809736 8 C 2.374768 1.439653 2.540216 3.787456 4.224803 9 H 3.428080 2.156252 1.087232 2.167731 3.414809 10 H 3.882678 3.395606 2.157805 1.090911 2.159614 11 H 3.395835 3.885241 3.422029 2.160626 1.088897 12 H 2.154163 3.427470 3.906459 3.411719 2.168080 13 H 2.092509 3.195765 4.426409 4.806548 4.167798 14 H 3.504140 2.523649 3.348648 4.687797 5.275534 15 S 2.688981 2.671678 4.028166 5.039718 5.050585 16 H 2.160437 3.110360 4.324232 4.778157 4.247999 17 H 3.250376 2.153185 2.869068 4.198041 4.835407 18 O 3.624943 4.006972 5.393292 6.263645 6.033420 19 O 3.967885 3.534477 4.706722 5.924735 6.192627 6 7 8 9 10 6 C 0.000000 7 C 2.555201 0.000000 8 C 3.673222 2.536323 0.000000 9 H 3.904373 4.557795 2.831789 0.000000 10 H 3.418046 5.335843 4.686220 2.481384 0.000000 11 H 2.158431 4.703310 5.312209 4.317954 2.498787 12 H 1.089362 2.833614 4.527731 4.993643 4.316431 13 H 2.821665 1.078400 3.352812 5.326425 5.888313 14 H 4.792640 3.461158 1.292596 3.311306 5.472868 15 S 4.047402 1.810923 1.747576 4.524141 6.059409 16 H 2.982806 1.103572 3.234462 5.172909 5.842936 17 H 4.457264 3.476348 1.094791 2.834013 4.960259 18 O 4.824941 2.287929 3.221357 5.970414 7.324744 19 O 5.349716 3.240915 2.213058 4.895795 6.845387 11 12 13 14 15 11 H 0.000000 12 H 2.482837 0.000000 13 H 4.934418 2.786509 0.000000 14 H 6.358290 5.638258 4.352258 0.000000 15 S 6.072172 4.554240 2.413857 2.246929 0.000000 16 H 5.051505 3.060001 1.737170 3.890036 2.384363 17 H 5.908165 5.354641 4.135863 1.523842 2.428863 18 O 6.965560 5.034463 2.411872 3.570768 1.474104 19 O 7.255186 5.951073 3.917523 1.741610 1.530028 16 17 18 19 16 H 0.000000 17 H 4.268981 0.000000 18 O 2.507091 3.826652 0.000000 19 O 3.542923 2.535709 2.249676 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783150 -0.720417 -0.018758 2 6 0 0.765736 0.701452 0.034836 3 6 0 1.958171 1.414475 0.016192 4 6 0 3.178255 0.714031 -0.010656 5 6 0 3.197634 -0.677748 -0.022873 6 6 0 1.991352 -1.402049 -0.033862 7 6 0 -0.559607 -1.297506 -0.137450 8 6 0 -0.571674 1.223261 0.142769 9 1 0 1.952725 2.501582 0.031713 10 1 0 4.111439 1.279003 -0.018488 11 1 0 4.142042 -1.219506 -0.039793 12 1 0 2.009521 -2.490775 -0.066309 13 1 0 -0.674254 -2.100178 0.573549 14 1 0 -1.279940 2.064215 -0.536908 15 16 0 -1.806485 -0.013362 0.137711 16 1 0 -0.763349 -1.746274 -1.124854 17 1 0 -0.710238 2.024463 0.875875 18 8 0 -2.819686 -1.084024 0.147313 19 8 0 -2.723099 1.105057 -0.362231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7208380 0.6641571 0.5409628 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 339.6441860336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000862 0.000413 0.001377 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466078210974E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0014 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 0.007480060 0.011366851 0.008887840 2 6 -0.001325237 0.007816999 0.008800084 3 6 0.001307008 0.002618027 -0.002240861 4 6 0.002634243 -0.000536293 -0.000146355 5 6 -0.001425959 -0.001677670 0.000083056 6 6 -0.002649982 0.002022177 -0.000112846 7 6 0.004404328 0.006854571 0.002641646 8 6 0.042705245 -0.025881373 -0.015484913 9 1 -0.000123618 0.000236405 0.000310707 10 1 -0.000940263 -0.000490968 0.000189167 11 1 0.000743099 -0.000007630 -0.000212362 12 1 0.000419013 0.000279668 0.000106292 13 1 -0.014565998 -0.006415009 -0.008293398 14 1 -0.021814781 0.038103296 -0.006714073 15 16 -0.010894789 -0.043342872 0.057367575 16 1 -0.004199123 0.002432427 0.002422374 17 1 0.004336951 0.004822081 -0.011022350 18 8 0.004397343 0.000965433 -0.032609472 19 8 -0.010487540 0.000833878 -0.003972113 ------------------------------------------------------------------- Cartesian Forces: Max 0.057367575 RMS 0.014651823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038085232 RMS 0.007601123 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.95D-02 DEPred=-1.50D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 3.8076D+00 2.0291D+00 Trust test= 1.30D+00 RLast= 6.76D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00737 0.01600 0.01658 0.01827 0.02070 Eigenvalues --- 0.02092 0.02129 0.02135 0.02189 0.02226 Eigenvalues --- 0.02229 0.02548 0.02850 0.03633 0.04594 Eigenvalues --- 0.05585 0.06598 0.10108 0.11553 0.13634 Eigenvalues --- 0.15996 0.15999 0.15999 0.16009 0.16667 Eigenvalues --- 0.17982 0.19602 0.21376 0.22002 0.22810 Eigenvalues --- 0.23019 0.24289 0.25302 0.27908 0.33467 Eigenvalues --- 0.33654 0.33802 0.33812 0.33934 0.35705 Eigenvalues --- 0.41579 0.42523 0.43993 0.46619 0.46933 Eigenvalues --- 0.47678 0.50348 0.54963 0.64117 0.82169 Eigenvalues --- 1.16917 RFO step: Lambda=-2.76598718D-02 EMin= 7.36735336D-03 Quartic linear search produced a step of 0.67854. Iteration 1 RMS(Cart)= 0.08330770 RMS(Int)= 0.02075782 Iteration 2 RMS(Cart)= 0.02024098 RMS(Int)= 0.00379374 Iteration 3 RMS(Cart)= 0.00076179 RMS(Int)= 0.00365639 Iteration 4 RMS(Cart)= 0.00000758 RMS(Int)= 0.00365639 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00365639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68905 -0.00213 -0.01994 -0.04040 -0.05983 2.62922 R2 2.62162 0.00214 -0.00240 -0.00198 -0.00424 2.61738 R3 2.77096 0.01173 0.00628 0.01072 0.01564 2.78660 R4 2.62573 0.00227 0.00018 0.00442 0.00483 2.63057 R5 2.72055 0.00817 -0.00360 -0.00671 -0.00921 2.71134 R6 2.65905 -0.00187 -0.00107 -0.00385 -0.00504 2.65401 R7 2.05457 -0.00011 0.00251 0.00258 0.00509 2.05966 R8 2.63044 0.00055 0.01085 0.01919 0.02969 2.66013 R9 2.06152 -0.00089 -0.00096 -0.00409 -0.00505 2.05647 R10 2.65898 -0.00111 -0.00396 -0.00653 -0.01070 2.64828 R11 2.05772 -0.00039 -0.00081 -0.00241 -0.00322 2.05449 R12 2.05860 -0.00042 0.00257 0.00154 0.00411 2.06270 R13 2.03788 0.01686 -0.04446 -0.00058 -0.04505 1.99284 R14 3.42215 0.01880 0.04036 0.06752 0.10719 3.52934 R15 2.08545 0.00352 -0.00092 0.01653 0.01561 2.10106 R16 2.44265 -0.03801 -0.06177 -0.16274 -0.22451 2.21814 R17 3.30244 0.03809 0.02054 0.06279 0.08414 3.38658 R18 2.06886 0.00976 -0.04504 0.01579 -0.02924 2.03961 R19 2.78565 -0.00248 -0.01397 -0.02080 -0.03477 2.75089 R20 2.89133 -0.00953 -0.04596 -0.06879 -0.11475 2.77658 A1 2.09673 0.00005 0.00662 0.01583 0.02251 2.11923 A2 1.96611 0.00220 0.00091 -0.01146 -0.01013 1.95598 A3 2.21837 -0.00210 -0.00686 -0.00312 -0.01089 2.20749 A4 2.09642 0.00022 0.00262 0.00593 0.00786 2.10428 A5 1.95666 0.00224 0.01379 0.01422 0.02967 1.98633 A6 2.22970 -0.00248 -0.01660 -0.02047 -0.03831 2.19139 A7 2.08167 -0.00021 -0.00284 -0.00790 -0.01025 2.07141 A8 2.10437 0.00036 0.00069 0.00550 0.00594 2.11030 A9 2.09711 -0.00014 0.00217 0.00243 0.00436 2.10146 A10 2.10594 -0.00005 -0.00200 -0.00276 -0.00486 2.10108 A11 2.07608 0.00060 -0.00108 0.00219 0.00116 2.07724 A12 2.10116 -0.00055 0.00308 0.00056 0.00370 2.10486 A13 2.09766 0.00076 -0.00147 0.00104 -0.00060 2.09706 A14 2.10560 -0.00101 0.00298 -0.00134 0.00173 2.10733 A15 2.07981 0.00026 -0.00154 0.00036 -0.00109 2.07871 A16 2.08704 -0.00073 -0.00333 -0.01188 -0.01489 2.07215 A17 2.10122 0.00065 -0.00039 0.00572 0.00516 2.10638 A18 2.09485 0.00010 0.00371 0.00616 0.00973 2.10458 A19 1.91444 0.00170 -0.08011 -0.01994 -0.10536 1.80908 A20 1.91679 0.00551 -0.00476 0.03062 0.02343 1.94021 A21 1.98398 -0.00514 -0.05050 -0.10866 -0.15874 1.82525 A22 1.93310 -0.00181 -0.01476 -0.01370 -0.03402 1.89908 A23 1.84170 -0.00083 0.15413 0.06148 0.21178 2.05348 A24 2.35380 -0.02138 -0.12516 -0.21453 -0.33462 2.01918 A25 1.98199 0.00096 -0.00204 0.02439 0.01828 2.00027 A26 2.01866 -0.00449 -0.00555 -0.08550 -0.08744 1.93121 A27 1.64254 0.01563 0.03213 0.14420 0.15649 1.79903 A28 1.37620 0.00943 0.14076 0.12659 0.27372 1.64992 A29 1.58651 -0.01016 -0.00992 -0.05394 -0.05917 1.52734 A30 1.52999 -0.00391 0.00305 -0.00969 -0.00077 1.52922 A31 3.11316 -0.01603 -0.00841 -0.07331 -0.07856 3.03460 A32 1.47765 0.01445 0.01379 0.06573 0.07684 1.55449 A33 1.69238 0.00158 -0.00538 0.00757 0.00150 1.69388 A34 3.90077 0.00037 -0.05527 -0.07804 -0.13531 3.76546 A35 4.00065 -0.00353 -0.00760 -0.06111 -0.06917 3.93148 A36 3.06417 0.00429 0.00387 0.01179 0.01766 3.08183 A37 4.18533 -0.00075 0.02590 -0.01527 0.01327 4.19861 A38 3.89354 0.00064 0.03636 0.01063 0.04623 3.93976 A39 2.65442 -0.00251 -0.09098 -0.00797 -0.10145 2.55297 D1 0.04667 -0.00094 0.01350 -0.00480 0.00726 0.05393 D2 -3.06660 -0.00004 0.02178 0.00663 0.02847 -3.03813 D3 -3.03209 -0.00329 0.00429 -0.02447 -0.02409 -3.05618 D4 0.13782 -0.00239 0.01257 -0.01304 -0.00288 0.13495 D5 -0.02208 0.00008 -0.00914 -0.00188 -0.01052 -0.03260 D6 3.13250 -0.00054 -0.00875 -0.00148 -0.01063 3.12187 D7 3.04680 0.00298 0.00204 0.02073 0.02591 3.07271 D8 -0.08181 0.00236 0.00242 0.02112 0.02580 -0.05601 D9 -2.31385 0.00086 0.07148 0.02907 0.10106 -2.21279 D10 -0.18545 0.00327 -0.01204 0.01890 0.01005 -0.17540 D11 1.91240 0.00402 -0.03795 0.03417 -0.00322 1.90918 D12 0.89589 -0.00180 0.06072 0.00694 0.06633 0.96222 D13 3.02428 0.00061 -0.02280 -0.00322 -0.02467 2.99960 D14 -1.16106 0.00136 -0.04870 0.01205 -0.03795 -1.19901 D15 -0.03700 0.00115 -0.00759 0.00843 0.00239 -0.03460 D16 3.11475 0.00041 -0.00965 0.00469 -0.00430 3.11045 D17 3.07141 0.00019 -0.01694 -0.00425 -0.02013 3.05128 D18 -0.06003 -0.00055 -0.01900 -0.00799 -0.02683 -0.08685 D19 -2.17210 -0.00552 0.11547 -0.05179 0.04894 -2.12315 D20 -0.02573 -0.00044 -0.00602 -0.00212 -0.00708 -0.03281 D21 2.36391 -0.00108 -0.04239 -0.01275 -0.05331 2.31061 D22 1.00049 -0.00460 0.12427 -0.03987 0.07038 1.07087 D23 -3.13634 0.00048 0.00277 0.00979 0.01436 -3.12198 D24 -0.74669 -0.00016 -0.03359 -0.00084 -0.03186 -0.77855 D25 0.00358 -0.00054 -0.00233 -0.00483 -0.00755 -0.00397 D26 -3.13455 -0.00054 -0.00241 -0.00394 -0.00691 -3.14147 D27 3.13506 0.00020 -0.00029 -0.00109 -0.00088 3.13418 D28 -0.00308 0.00020 -0.00037 -0.00019 -0.00024 -0.00332 D29 0.02091 -0.00032 0.00653 -0.00227 0.00361 0.02452 D30 -3.13748 0.00038 0.00451 0.00199 0.00654 -3.13093 D31 -3.12419 -0.00031 0.00660 -0.00317 0.00296 -3.12123 D32 0.00061 0.00039 0.00458 0.00108 0.00590 0.00651 D33 -0.01134 0.00054 -0.00076 0.00533 0.00497 -0.00637 D34 3.11731 0.00116 -0.00117 0.00494 0.00504 3.12235 D35 -3.13639 -0.00014 0.00120 0.00115 0.00205 -3.13434 D36 -0.00774 0.00048 0.00078 0.00076 0.00213 -0.00561 D37 0.14245 -0.00390 0.00669 -0.01880 -0.01360 0.12885 D38 -2.98576 0.00379 0.01184 0.01768 0.03797 -2.94778 D39 2.25968 0.00069 -0.11249 -0.03241 -0.14931 2.11037 D40 -0.86853 0.00839 -0.10735 0.00406 -0.09774 -0.96627 D41 -0.06936 0.00250 -0.00085 0.01269 0.01175 -0.05761 D42 0.42039 0.00821 0.08066 0.09114 0.17468 0.59506 D43 -2.72378 0.00500 0.09013 0.02066 0.11320 -2.61058 D44 2.43356 -0.01169 -0.14497 -0.12961 -0.28199 2.15157 D45 2.92330 -0.00598 -0.06346 -0.05115 -0.11907 2.80424 D46 -0.22087 -0.00919 -0.05399 -0.12164 -0.18054 -0.40141 Item Value Threshold Converged? Maximum Force 0.038085 0.000450 NO RMS Force 0.007601 0.000300 NO Maximum Displacement 0.671779 0.001800 NO RMS Displacement 0.097203 0.001200 NO Predicted change in Energy=-2.882993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.496082 -0.995973 0.038941 2 6 0 -2.104805 -1.003134 0.030352 3 6 0 -1.390502 0.191045 0.068748 4 6 0 -2.101717 1.402077 0.073631 5 6 0 -3.508878 1.401510 0.035421 6 6 0 -4.212215 0.189456 0.021841 7 6 0 -4.056719 -2.357977 0.110282 8 6 0 -1.533057 -2.314012 -0.084957 9 1 0 -0.300813 0.191190 0.091361 10 1 0 -1.548754 2.338881 0.103459 11 1 0 -4.065014 2.335671 0.029016 12 1 0 -5.303656 0.180802 0.010326 13 1 0 -4.724152 -2.395457 -0.705336 14 1 0 -0.816118 -2.634985 0.787258 15 16 0 -2.728951 -3.647657 -0.138424 16 1 0 -4.486971 -2.430308 1.132938 17 1 0 -0.761174 -2.327614 -0.839235 18 8 0 -3.793694 -4.632998 -0.258846 19 8 0 -1.743933 -4.524699 0.509175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391322 0.000000 3 C 2.417306 1.392037 0.000000 4 C 2.774184 2.405602 1.404440 0.000000 5 C 2.397520 2.784558 2.440052 1.407680 0.000000 6 C 1.385057 2.421471 2.822104 2.434611 1.401407 7 C 1.474605 2.377385 3.688897 4.238088 3.799932 8 C 2.367709 1.434780 2.513814 3.762692 4.209925 9 H 3.409083 2.164375 1.089924 2.170212 3.429240 10 H 3.862317 3.388746 2.153937 1.088236 2.173794 11 H 3.379887 3.871698 3.428413 2.174425 1.087192 12 H 2.157068 3.410976 3.913604 3.427526 2.170711 13 H 2.005159 3.056269 4.289804 4.680301 4.054944 14 H 3.229326 2.212817 2.971973 4.296499 4.910144 15 S 2.766112 2.722415 4.070626 5.092956 5.112005 16 H 2.058157 2.987849 4.194296 4.636674 4.104149 17 H 3.166098 2.077443 2.750296 4.067060 4.713944 18 O 3.661312 4.013963 5.399449 6.276581 6.048389 19 O 3.967752 3.572243 4.749435 5.953519 6.201567 6 7 8 9 10 6 C 0.000000 7 C 2.553707 0.000000 8 C 3.668331 2.531585 0.000000 9 H 3.912021 4.539322 2.797419 0.000000 10 H 3.423552 5.324510 4.656733 2.483964 0.000000 11 H 2.151269 4.694360 5.295598 4.332655 2.517363 12 H 1.091536 2.830238 4.522234 5.003511 4.331890 13 H 2.733613 1.054563 3.251860 5.185692 5.757712 14 H 4.482947 3.322127 1.173790 2.955855 5.073823 15 S 4.116940 1.867644 1.792101 4.548120 6.106554 16 H 2.858880 1.111834 3.197249 5.047877 5.695446 17 H 4.357382 3.429740 1.079316 2.724392 4.825466 18 O 4.848713 2.319732 3.243211 5.966210 7.333357 19 O 5.343517 3.194179 2.298825 4.949422 6.878330 11 12 13 14 15 11 H 0.000000 12 H 2.485567 0.000000 13 H 4.832940 2.735892 0.000000 14 H 5.986459 5.354464 4.190220 0.000000 15 S 6.132969 4.616095 2.422854 2.354001 0.000000 16 H 4.910321 2.957217 1.853840 3.692770 2.487757 17 H 5.780609 5.258141 3.965819 1.656193 2.470990 18 O 6.979888 5.052238 2.464082 3.735284 1.455706 19 O 7.258282 5.921336 3.858811 2.123485 1.469302 16 17 18 19 16 H 0.000000 17 H 4.216820 0.000000 18 O 2.696208 3.853288 0.000000 19 O 3.507109 2.758842 2.191599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798823 -0.709316 -0.045058 2 6 0 0.777285 0.679645 0.033051 3 6 0 1.964258 1.406854 0.038325 4 6 0 3.182556 0.708894 0.005889 5 6 0 3.196244 -0.698350 -0.026327 6 6 0 1.991436 -1.413543 -0.055954 7 6 0 -0.556876 -1.279239 -0.153354 8 6 0 -0.540091 1.231793 0.168137 9 1 0 1.953321 2.496256 0.070238 10 1 0 4.113781 1.271977 0.009949 11 1 0 4.136026 -1.244761 -0.041564 12 1 0 1.993950 -2.504224 -0.099094 13 1 0 -0.592461 -1.987018 0.627599 14 1 0 -0.863097 1.988270 -0.669235 15 16 0 -1.861652 0.021475 0.152909 16 1 0 -0.618527 -1.658442 -1.196703 17 1 0 -0.566244 1.964763 0.959967 18 8 0 -2.836696 -1.057742 0.213412 19 8 0 -2.744820 1.028886 -0.450405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7619971 0.6544036 0.5388252 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 339.9164376190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002904 0.000716 0.001964 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) = 0.251245097030E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003810544 0.001564631 0.004741426 2 6 0.005550540 0.022870554 0.001520007 3 6 0.001298192 0.010836995 -0.000745183 4 6 -0.005516916 -0.002769027 -0.000131415 5 6 0.007776376 -0.000863980 0.000610011 6 6 -0.005627264 0.010307832 0.000900705 7 6 0.022402603 0.012961872 0.013583624 8 6 0.042204118 -0.026199138 -0.004304195 9 1 -0.001525565 0.000328632 -0.000104702 10 1 -0.001538318 0.000548850 0.000038026 11 1 0.001441778 0.001150557 -0.000212532 12 1 0.001517978 0.000421042 0.000071157 13 1 -0.028720688 -0.015997233 -0.010457767 14 1 -0.013538998 0.011206328 -0.009275975 15 16 -0.029177902 -0.006602220 0.065836122 16 1 -0.007826106 -0.011922714 -0.007837365 17 1 0.009001571 -0.003790671 -0.015222435 18 8 -0.013595813 -0.004078743 -0.043717448 19 8 0.019684958 0.000026435 0.004707940 ------------------------------------------------------------------- Cartesian Forces: Max 0.065836122 RMS 0.015802528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028813027 RMS 0.008299972 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.15D-02 DEPred=-2.88D-02 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 3.8076D+00 2.4828D+00 Trust test= 7.45D-01 RLast= 8.28D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01373 0.01628 0.01684 0.01855 0.02086 Eigenvalues --- 0.02127 0.02135 0.02187 0.02228 0.02240 Eigenvalues --- 0.02452 0.02969 0.03761 0.04192 0.05215 Eigenvalues --- 0.05690 0.07115 0.10267 0.10507 0.13762 Eigenvalues --- 0.15996 0.15999 0.16000 0.16004 0.16512 Eigenvalues --- 0.17474 0.19830 0.20998 0.21998 0.22916 Eigenvalues --- 0.23104 0.24378 0.25405 0.28908 0.31175 Eigenvalues --- 0.33654 0.33692 0.33803 0.33826 0.35671 Eigenvalues --- 0.40580 0.42145 0.43652 0.46375 0.47083 Eigenvalues --- 0.47746 0.50810 0.54364 0.63585 0.80372 Eigenvalues --- 1.12940 RFO step: Lambda=-1.66658520D-02 EMin= 1.37278533D-02 Quartic linear search produced a step of -0.03153. Iteration 1 RMS(Cart)= 0.03897187 RMS(Int)= 0.00623401 Iteration 2 RMS(Cart)= 0.00228309 RMS(Int)= 0.00076374 Iteration 3 RMS(Cart)= 0.00003117 RMS(Int)= 0.00076335 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00076335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 0.01635 0.00189 0.01769 0.02002 2.64924 R2 2.61738 0.01116 0.00013 0.00437 0.00450 2.62188 R3 2.78660 0.02010 -0.00049 -0.00570 -0.00629 2.78031 R4 2.63057 0.00779 -0.00015 0.00863 0.00849 2.63906 R5 2.71134 0.02881 0.00029 0.00910 0.00983 2.72117 R6 2.65401 -0.00263 0.00016 -0.00459 -0.00443 2.64958 R7 2.05966 -0.00153 -0.00016 -0.00280 -0.00296 2.05670 R8 2.66013 -0.00801 -0.00094 0.00181 0.00086 2.66099 R9 2.05647 -0.00031 0.00016 -0.00298 -0.00282 2.05364 R10 2.64828 0.00111 0.00034 -0.00057 -0.00025 2.64803 R11 2.05449 0.00025 0.00010 -0.00132 -0.00122 2.05328 R12 2.06270 -0.00152 -0.00013 -0.00397 -0.00410 2.05861 R13 1.99284 0.02683 0.00142 0.06310 0.06452 2.05735 R14 3.52934 0.00459 -0.00338 0.03534 0.03145 3.56078 R15 2.10106 -0.00340 -0.00049 -0.00169 -0.00219 2.09887 R16 2.21814 -0.01823 0.00708 -0.06072 -0.05364 2.16450 R17 3.38658 0.02353 -0.00265 0.04730 0.04458 3.43116 R18 2.03961 0.01712 0.00092 0.01295 0.01387 2.05348 R19 2.75089 0.01632 0.00110 0.00444 0.00553 2.75642 R20 2.77658 0.01526 0.00362 0.02578 0.02940 2.80598 A1 2.11923 -0.00647 -0.00071 0.00283 0.00208 2.12131 A2 1.95598 0.00480 0.00032 0.00604 0.00622 1.96220 A3 2.20749 0.00175 0.00034 -0.00801 -0.00782 2.19966 A4 2.10428 -0.00213 -0.00025 -0.00084 -0.00123 2.10304 A5 1.98633 -0.00487 -0.00094 0.00065 0.00003 1.98636 A6 2.19139 0.00702 0.00121 0.00075 0.00172 2.19311 A7 2.07141 0.00110 0.00032 -0.00609 -0.00570 2.06572 A8 2.11030 -0.00021 -0.00019 0.00435 0.00411 2.11441 A9 2.10146 -0.00089 -0.00014 0.00177 0.00158 2.10305 A10 2.10108 0.00321 0.00015 0.00541 0.00561 2.10669 A11 2.07724 0.00004 -0.00004 0.00302 0.00296 2.08020 A12 2.10486 -0.00325 -0.00012 -0.00843 -0.00857 2.09629 A13 2.09706 0.00359 0.00002 0.00759 0.00763 2.10469 A14 2.10733 -0.00366 -0.00005 -0.01024 -0.01032 2.09701 A15 2.07871 0.00007 0.00003 0.00271 0.00273 2.08144 A16 2.07215 0.00071 0.00047 -0.00902 -0.00851 2.06364 A17 2.10638 0.00006 -0.00016 0.00516 0.00497 2.11135 A18 2.10458 -0.00076 -0.00031 0.00392 0.00359 2.10817 A19 1.80908 0.01063 0.00332 0.05224 0.05503 1.86411 A20 1.94021 -0.00027 -0.00074 0.01086 0.00916 1.94937 A21 1.82525 0.01355 0.00501 0.02195 0.02718 1.85243 A22 1.89908 -0.00190 0.00107 -0.02178 -0.02089 1.87818 A23 2.05348 -0.01111 -0.00668 -0.03354 -0.04129 2.01218 A24 2.01918 -0.00606 0.01055 -0.11647 -0.10552 1.91366 A25 2.00027 -0.00497 -0.00058 0.00169 -0.00013 2.00014 A26 1.93121 0.00556 0.00276 0.07151 0.07557 2.00679 A27 1.79903 0.00584 -0.00493 0.01796 0.01104 1.81007 A28 1.64992 0.00258 -0.00863 0.08763 0.08205 1.73196 A29 1.52734 0.00630 0.00187 -0.01102 -0.00821 1.51913 A30 1.52922 -0.01959 0.00002 -0.02857 -0.02530 1.50392 A31 3.03460 -0.01716 0.00248 -0.05872 -0.05587 2.97873 A32 1.55449 -0.00849 -0.00242 -0.00952 -0.01267 1.54181 A33 1.69388 0.02556 -0.00005 0.06752 0.06694 1.76082 A34 3.76546 0.01328 0.00427 0.03281 0.03634 3.80180 A35 3.93148 0.00059 0.00218 0.07320 0.07545 4.00693 A36 3.08183 -0.00218 -0.00056 -0.02054 -0.02089 3.06094 A37 4.19861 0.00235 -0.00042 0.00571 0.00600 4.20460 A38 3.93976 0.00243 -0.00146 0.02205 0.01979 3.95955 A39 2.55297 0.00220 0.00320 -0.02220 -0.01890 2.53407 D1 0.05393 -0.00051 -0.00023 0.00334 0.00308 0.05701 D2 -3.03813 -0.00128 -0.00090 -0.00835 -0.00914 -3.04727 D3 -3.05618 -0.00308 0.00076 -0.02408 -0.02384 -3.08002 D4 0.13495 -0.00385 0.00009 -0.03577 -0.03606 0.09888 D5 -0.03260 -0.00023 0.00033 -0.00560 -0.00531 -0.03791 D6 3.12187 -0.00068 0.00034 -0.01087 -0.01061 3.11127 D7 3.07271 0.00275 -0.00082 0.02631 0.02576 3.09847 D8 -0.05601 0.00230 -0.00081 0.02105 0.02046 -0.03554 D9 -2.21279 0.00189 -0.00319 0.03949 0.03683 -2.17595 D10 -0.17540 0.00545 -0.00032 0.04812 0.04857 -0.12684 D11 1.90918 0.00310 0.00010 0.04241 0.04257 1.95174 D12 0.96222 -0.00066 -0.00209 0.01012 0.00823 0.97045 D13 2.99960 0.00290 0.00078 0.01876 0.01996 3.01957 D14 -1.19901 0.00055 0.00120 0.01304 0.01397 -1.18504 D15 -0.03460 0.00061 -0.00008 0.00108 0.00110 -0.03350 D16 3.11045 0.00007 0.00014 -0.00639 -0.00621 3.10424 D17 3.05128 0.00108 0.00063 0.01422 0.01480 3.06608 D18 -0.08685 0.00054 0.00085 0.00674 0.00749 -0.07936 D19 -2.12315 0.00079 -0.00154 0.07419 0.07059 -2.05256 D20 -0.03281 -0.00013 0.00022 0.00668 0.00687 -0.02595 D21 2.31061 -0.00256 0.00168 -0.01537 -0.01293 2.29768 D22 1.07087 0.00030 -0.00222 0.06187 0.05773 1.12860 D23 -3.12198 -0.00062 -0.00045 -0.00564 -0.00600 -3.12797 D24 -0.77855 -0.00305 0.00100 -0.02769 -0.02579 -0.80434 D25 -0.00397 -0.00034 0.00024 -0.00268 -0.00251 -0.00648 D26 -3.14147 -0.00025 0.00022 -0.00343 -0.00325 3.13846 D27 3.13418 0.00019 0.00003 0.00476 0.00475 3.13893 D28 -0.00332 0.00028 0.00001 0.00401 0.00401 0.00069 D29 0.02452 -0.00018 -0.00011 0.00045 0.00032 0.02484 D30 -3.13093 0.00049 -0.00021 0.00561 0.00543 -3.12550 D31 -3.12123 -0.00026 -0.00009 0.00124 0.00109 -3.12014 D32 0.00651 0.00041 -0.00019 0.00639 0.00620 0.01271 D33 -0.00637 0.00062 -0.00016 0.00380 0.00372 -0.00265 D34 3.12235 0.00108 -0.00016 0.00906 0.00902 3.13138 D35 -3.13434 -0.00001 -0.00006 -0.00117 -0.00123 -3.13557 D36 -0.00561 0.00045 -0.00007 0.00410 0.00406 -0.00155 D37 0.12885 -0.00488 0.00043 -0.03709 -0.03709 0.09176 D38 -2.94778 0.00600 -0.00120 0.00786 0.00969 -2.93809 D39 2.11037 0.00665 0.00471 0.01907 0.02202 2.13238 D40 -0.96627 0.01753 0.00308 0.06402 0.06880 -0.89747 D41 -0.05761 0.00286 -0.00037 0.01890 0.01857 -0.03904 D42 0.59506 0.00794 -0.00551 0.12823 0.12214 0.71720 D43 -2.61058 0.00067 -0.00357 0.04110 0.03747 -2.57311 D44 2.15157 -0.00361 0.00889 -0.11427 -0.10511 2.04646 D45 2.80424 0.00147 0.00375 -0.00494 -0.00154 2.80270 D46 -0.40141 -0.00580 0.00569 -0.09207 -0.08620 -0.48761 Item Value Threshold Converged? Maximum Force 0.028813 0.000450 NO RMS Force 0.008300 0.000300 NO Maximum Displacement 0.182753 0.001800 NO RMS Displacement 0.038750 0.001200 NO Predicted change in Energy=-9.246619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.489399 -0.994449 0.051515 2 6 0 -2.087901 -0.998159 0.017410 3 6 0 -1.375077 0.202370 0.047597 4 6 0 -2.096165 1.404596 0.071218 5 6 0 -3.504214 1.398881 0.056755 6 6 0 -4.212362 0.189738 0.048397 7 6 0 -4.053374 -2.352637 0.095269 8 6 0 -1.512683 -2.313230 -0.097708 9 1 0 -0.286787 0.210813 0.056380 10 1 0 -1.555077 2.346682 0.097791 11 1 0 -4.053822 2.336167 0.060173 12 1 0 -5.301696 0.181501 0.046765 13 1 0 -4.742354 -2.434557 -0.743703 14 1 0 -0.877810 -2.538277 0.828707 15 16 0 -2.722155 -3.667075 -0.129774 16 1 0 -4.513806 -2.463470 1.099918 17 1 0 -0.747193 -2.413956 -0.862363 18 8 0 -3.821026 -4.611799 -0.295890 19 8 0 -1.724304 -4.517322 0.567493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401918 0.000000 3 C 2.429558 1.396532 0.000000 4 C 2.774330 2.403371 1.402096 0.000000 5 C 2.393382 2.784473 2.442324 1.408135 0.000000 6 C 1.387437 2.434212 2.837313 2.440224 1.401275 7 C 1.471277 2.388253 3.701838 4.236513 3.791694 8 C 2.380937 1.439980 2.523548 3.767124 4.215427 9 H 3.421901 2.169596 1.088358 2.167761 3.429773 10 H 3.860945 3.387967 2.152438 1.086742 2.167751 11 H 3.378113 3.870969 3.424752 2.168034 1.086548 12 H 2.160394 3.423585 3.926675 3.431034 2.170958 13 H 2.067892 3.112660 4.349494 4.733446 4.107186 14 H 3.131745 2.120020 2.892845 4.195763 4.795323 15 S 2.786478 2.747190 4.101059 5.114109 5.129359 16 H 2.075231 3.033806 4.250378 4.676019 4.126164 17 H 3.220228 2.139154 2.840322 4.156036 4.794128 18 O 3.649094 4.019984 5.410811 6.269523 6.029345 19 O 3.973969 3.580405 4.761066 5.954299 6.199225 6 7 8 9 10 6 C 0.000000 7 C 2.547772 0.000000 8 C 3.684354 2.548313 0.000000 9 H 3.925640 4.556310 2.810224 0.000000 10 H 3.422866 5.322132 4.664204 2.484393 0.000000 11 H 2.152308 4.688935 5.300869 4.325240 2.499051 12 H 1.089367 2.825335 4.538852 5.015005 4.327559 13 H 2.791995 1.088705 3.295877 5.243109 5.807503 14 H 4.378377 3.264444 1.145405 2.916040 4.985554 15 S 4.138534 1.884286 1.815694 4.582978 6.130181 16 H 2.869857 1.110676 3.234752 5.109644 5.735495 17 H 4.429007 3.442622 1.086655 2.818772 4.923235 18 O 4.829744 2.304518 3.263608 5.989367 7.328708 19 O 5.349421 3.214564 2.311989 4.968194 6.882136 11 12 13 14 15 11 H 0.000000 12 H 2.489971 0.000000 13 H 4.886727 2.789527 0.000000 14 H 5.868381 5.251608 4.173479 0.000000 15 S 6.152100 4.636457 2.444834 2.365264 0.000000 16 H 4.932461 2.953942 1.857958 3.646864 2.484113 17 H 5.860762 5.320377 3.996976 1.700657 2.451014 18 O 6.960977 5.028471 2.406193 3.771833 1.458635 19 O 7.256331 5.928560 3.894325 2.168272 1.484859 16 17 18 19 16 H 0.000000 17 H 4.247396 0.000000 18 O 2.653967 3.820975 0.000000 19 O 3.504726 2.724589 2.269493 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798455 -0.708558 -0.055451 2 6 0 0.783261 0.689243 0.050824 3 6 0 1.978192 1.411890 0.065678 4 6 0 3.186302 0.702251 0.013188 5 6 0 3.191811 -0.704671 -0.044987 6 6 0 1.988369 -1.421588 -0.081458 7 6 0 -0.554845 -1.279954 -0.137557 8 6 0 -0.537109 1.247622 0.186391 9 1 0 1.977945 2.499216 0.113061 10 1 0 4.124161 1.251220 0.021021 11 1 0 4.133486 -1.246145 -0.070285 12 1 0 1.988877 -2.509586 -0.136037 13 1 0 -0.636653 -2.011916 0.664202 14 1 0 -0.761250 1.927701 -0.707592 15 16 0 -1.881368 0.027728 0.146759 16 1 0 -0.655470 -1.688775 -1.165343 17 1 0 -0.648929 1.971840 0.988778 18 8 0 -2.818285 -1.085485 0.249512 19 8 0 -2.735077 1.053658 -0.503976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7011310 0.6528874 0.5368953 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 339.1232653841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000334 0.000422 0.000797 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131659940746E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238468 -0.001075876 0.000614819 2 6 -0.001992199 0.023234838 -0.005612701 3 6 -0.002579333 0.004277790 -0.000228724 4 6 -0.007056243 -0.001635028 0.000151940 5 6 0.007709680 -0.000239769 0.000355716 6 6 -0.000779033 0.008286328 0.001197938 7 6 0.013923982 0.005104937 0.006635894 8 6 0.029717391 -0.024769869 -0.007786772 9 1 -0.001024827 -0.000227794 -0.000524827 10 1 -0.000640636 0.001167590 -0.000035979 11 1 0.000615436 0.001317093 -0.000112724 12 1 0.000947413 0.000183176 0.000242417 13 1 -0.013421730 -0.009601462 0.002167354 14 1 -0.003274798 0.001667045 -0.005370182 15 16 -0.022961006 0.001242632 0.068665824 16 1 -0.006580445 -0.008906099 -0.007875159 17 1 0.005530825 0.001660912 -0.008850980 18 8 0.005511435 -0.006701475 -0.037951540 19 8 -0.004884381 0.005015031 -0.005682313 ------------------------------------------------------------------- Cartesian Forces: Max 0.068665824 RMS 0.013291674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023756867 RMS 0.005151956 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.20D-02 DEPred=-9.25D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 4.1755D+00 1.0381D+00 Trust test= 1.29D+00 RLast= 3.46D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01476 0.01618 0.01740 0.01933 0.02085 Eigenvalues --- 0.02127 0.02134 0.02187 0.02229 0.02239 Eigenvalues --- 0.02513 0.02971 0.03560 0.03814 0.04724 Eigenvalues --- 0.05836 0.07251 0.09226 0.10387 0.13873 Eigenvalues --- 0.15837 0.15997 0.16000 0.16000 0.16177 Eigenvalues --- 0.17324 0.19206 0.20300 0.22000 0.22809 Eigenvalues --- 0.23123 0.24371 0.25311 0.28496 0.32019 Eigenvalues --- 0.33653 0.33662 0.33803 0.33821 0.34948 Eigenvalues --- 0.40766 0.41968 0.43796 0.46294 0.46564 Eigenvalues --- 0.47878 0.51062 0.54245 0.63887 0.67504 Eigenvalues --- 1.10554 RFO step: Lambda=-1.61004297D-02 EMin= 1.47621651D-02 Quartic linear search produced a step of 0.88826. Iteration 1 RMS(Cart)= 0.06791489 RMS(Int)= 0.02330682 Iteration 2 RMS(Cart)= 0.01040923 RMS(Int)= 0.00458818 Iteration 3 RMS(Cart)= 0.00082379 RMS(Int)= 0.00454136 Iteration 4 RMS(Cart)= 0.00000960 RMS(Int)= 0.00454135 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00454135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64924 0.00477 0.01779 0.00024 0.02250 2.67174 R2 2.62188 0.00848 0.00400 0.01477 0.01872 2.64060 R3 2.78031 0.01405 -0.00559 0.00860 0.00474 2.78505 R4 2.63906 0.00211 0.00754 0.00119 0.00874 2.64780 R5 2.72117 0.02376 0.00873 0.03912 0.04970 2.77087 R6 2.64958 -0.00113 -0.00393 -0.00364 -0.00753 2.64204 R7 2.05670 -0.00103 -0.00263 -0.00280 -0.00542 2.05127 R8 2.66099 -0.00927 0.00076 -0.01436 -0.01356 2.64743 R9 2.05364 0.00069 -0.00251 0.00185 -0.00066 2.05298 R10 2.64803 0.00039 -0.00022 -0.00108 -0.00131 2.64672 R11 2.05328 0.00082 -0.00108 0.00273 0.00165 2.05493 R12 2.05861 -0.00095 -0.00364 -0.00336 -0.00700 2.05160 R13 2.05735 0.00755 0.05731 0.02231 0.07962 2.13697 R14 3.56078 0.00014 0.02793 0.02487 0.04956 3.61035 R15 2.09887 -0.00351 -0.00194 -0.00362 -0.00556 2.09331 R16 2.16450 -0.00649 -0.04765 -0.05251 -0.10015 2.06435 R17 3.43116 0.01573 0.03960 0.03587 0.07254 3.50370 R18 2.05348 0.00997 0.01232 0.02547 0.03779 2.09127 R19 2.75642 0.00451 0.00492 -0.00423 0.00068 2.75710 R20 2.80598 -0.00882 0.02611 -0.10622 -0.08010 2.72587 A1 2.12131 -0.00576 0.00184 -0.01170 -0.01034 2.11098 A2 1.96220 0.00370 0.00553 0.00768 0.01319 1.97539 A3 2.19966 0.00207 -0.00695 0.00410 -0.00360 2.19607 A4 2.10304 -0.00105 -0.00109 -0.00056 -0.00240 2.10064 A5 1.98636 -0.00359 0.00003 -0.00311 -0.00328 1.98308 A6 2.19311 0.00469 0.00152 0.00569 0.00598 2.19908 A7 2.06572 0.00248 -0.00506 0.00682 0.00206 2.06778 A8 2.11441 -0.00148 0.00365 -0.00573 -0.00227 2.11215 A9 2.10305 -0.00100 0.00141 -0.00110 0.00012 2.10316 A10 2.10669 0.00106 0.00498 -0.00100 0.00434 2.11103 A11 2.08020 0.00064 0.00263 0.00869 0.01113 2.09134 A12 2.09629 -0.00170 -0.00761 -0.00767 -0.01547 2.08082 A13 2.10469 0.00095 0.00678 -0.00004 0.00706 2.11176 A14 2.09701 -0.00170 -0.00916 -0.00830 -0.01764 2.07938 A15 2.08144 0.00075 0.00243 0.00835 0.01061 2.09205 A16 2.06364 0.00233 -0.00756 0.00674 -0.00057 2.06307 A17 2.11135 -0.00099 0.00442 -0.00323 0.00105 2.11240 A18 2.10817 -0.00134 0.00318 -0.00350 -0.00045 2.10772 A19 1.86411 0.00526 0.04888 0.05170 0.09822 1.96234 A20 1.94937 0.00077 0.00813 0.00835 0.00978 1.95915 A21 1.85243 0.01006 0.02415 0.04096 0.06743 1.91986 A22 1.87818 -0.00093 -0.01856 -0.01918 -0.03651 1.84167 A23 2.01218 -0.00895 -0.03668 -0.08871 -0.12919 1.88299 A24 1.91366 -0.00083 -0.09373 0.01400 -0.07733 1.83633 A25 2.00014 -0.00402 -0.00011 -0.00120 -0.00854 1.99160 A26 2.00679 -0.00082 0.06713 -0.06682 0.00404 2.01083 A27 1.81007 0.00261 0.00980 0.02100 0.02747 1.83754 A28 1.73196 0.00158 0.07288 -0.02041 0.05307 1.78503 A29 1.51913 0.00353 -0.00729 -0.00841 -0.00808 1.51105 A30 1.50392 -0.01083 -0.02247 -0.02100 -0.01270 1.49122 A31 2.97873 -0.01130 -0.04962 -0.07557 -0.12563 2.85310 A32 1.54181 0.00187 -0.01126 0.02477 0.00420 1.54602 A33 1.76082 0.00907 0.05946 0.04398 0.09234 1.85316 A34 3.80180 0.01083 0.03228 0.04931 0.07721 3.87901 A35 4.00693 -0.00484 0.06702 -0.06802 -0.00450 4.00243 A36 3.06094 0.00540 -0.01855 0.01636 -0.00388 3.05706 A37 4.20460 0.00039 0.00533 -0.04097 -0.03235 4.17226 A38 3.95955 0.00121 0.01758 -0.01830 -0.00273 3.95683 A39 2.53407 0.00137 -0.01679 0.01425 -0.00108 2.53299 D1 0.05701 -0.00049 0.00274 -0.00508 -0.00255 0.05446 D2 -3.04727 -0.00187 -0.00812 -0.06095 -0.06790 -3.11517 D3 -3.08002 -0.00182 -0.02117 -0.02307 -0.04649 -3.12651 D4 0.09888 -0.00321 -0.03203 -0.07895 -0.11184 -0.01296 D5 -0.03791 0.00008 -0.00472 0.00588 0.00089 -0.03701 D6 3.11127 -0.00019 -0.00942 0.00425 -0.00562 3.10564 D7 3.09847 0.00160 0.02288 0.02645 0.05076 -3.13396 D8 -0.03554 0.00134 0.01818 0.02482 0.04424 0.00870 D9 -2.17595 0.00046 0.03272 0.01621 0.05228 -2.12367 D10 -0.12684 0.00294 0.04314 0.02889 0.07654 -0.05030 D11 1.95174 0.00256 0.03781 0.06985 0.10888 2.06063 D12 0.97045 -0.00093 0.00731 -0.00270 0.00582 0.97627 D13 3.01957 0.00156 0.01773 0.00997 0.03008 3.04964 D14 -1.18504 0.00117 0.01241 0.05094 0.06242 -1.12261 D15 -0.03350 0.00024 0.00097 -0.00191 -0.00036 -0.03386 D16 3.10424 -0.00003 -0.00552 -0.00573 -0.01085 3.09339 D17 3.06608 0.00160 0.01315 0.06079 0.07341 3.13948 D18 -0.07936 0.00133 0.00666 0.05696 0.06292 -0.01644 D19 -2.05256 0.00135 0.06270 0.06114 0.12061 -1.93195 D20 -0.02595 0.00159 0.00610 0.09651 0.09933 0.07338 D21 2.29768 0.00038 -0.01148 0.11481 0.10206 2.39974 D22 1.12860 0.00004 0.05128 0.00206 0.05113 1.17973 D23 -3.12797 0.00027 -0.00533 0.03743 0.02986 -3.09812 D24 -0.80434 -0.00093 -0.02291 0.05573 0.03258 -0.77176 D25 -0.00648 -0.00005 -0.00223 0.00695 0.00431 -0.00217 D26 3.13846 -0.00008 -0.00289 0.00134 -0.00181 3.13665 D27 3.13893 0.00022 0.00422 0.01076 0.01475 -3.12951 D28 0.00069 0.00018 0.00356 0.00515 0.00863 0.00932 D29 0.02484 -0.00023 0.00029 -0.00599 -0.00578 0.01906 D30 -3.12550 0.00015 0.00482 -0.00406 0.00097 -3.12453 D31 -3.12014 -0.00019 0.00097 -0.00030 0.00035 -3.11978 D32 0.01271 0.00019 0.00551 0.00163 0.00711 0.01982 D33 -0.00265 0.00029 0.00331 -0.00039 0.00335 0.00070 D34 3.13138 0.00055 0.00801 0.00123 0.00985 3.14123 D35 -3.13557 -0.00007 -0.00110 -0.00222 -0.00331 -3.13889 D36 -0.00155 0.00019 0.00361 -0.00060 0.00319 0.00165 D37 0.09176 -0.00199 -0.03295 0.01887 -0.01795 0.07381 D38 -2.93809 0.00676 0.00861 0.09794 0.12314 -2.81495 D39 2.13238 0.00426 0.01956 0.07456 0.08448 2.21686 D40 -0.89747 0.01301 0.06111 0.15363 0.22558 -0.67189 D41 -0.03904 0.00023 0.01649 -0.06311 -0.04297 -0.08201 D42 0.71720 0.00822 0.10849 0.16648 0.26925 0.98645 D43 -2.57311 -0.00115 0.03328 -0.07736 -0.04189 -2.61500 D44 2.04646 -0.00122 -0.09336 -0.03267 -0.12385 1.92261 D45 2.80270 0.00677 -0.00136 0.19692 0.18837 2.99107 D46 -0.48761 -0.00260 -0.07657 -0.04692 -0.12277 -0.61038 Item Value Threshold Converged? Maximum Force 0.023757 0.000450 NO RMS Force 0.005152 0.000300 NO Maximum Displacement 0.343024 0.001800 NO RMS Displacement 0.069435 0.001200 NO Predicted change in Energy=-1.233354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.478188 -0.995403 0.086506 2 6 0 -2.067459 -0.988185 -0.006742 3 6 0 -1.364441 0.223818 -0.013964 4 6 0 -2.092102 1.416786 0.031277 5 6 0 -3.492162 1.405418 0.080117 6 6 0 -4.203101 0.199008 0.107926 7 6 0 -4.051711 -2.352938 0.100910 8 6 0 -1.474749 -2.328573 -0.051784 9 1 0 -0.279409 0.240934 -0.040364 10 1 0 -1.569117 2.369011 0.031347 11 1 0 -4.029047 2.350883 0.098360 12 1 0 -5.288083 0.194585 0.146101 13 1 0 -4.782719 -2.521578 -0.745245 14 1 0 -0.954001 -2.443942 0.901559 15 16 0 -2.716496 -3.704562 -0.100032 16 1 0 -4.588463 -2.527365 1.054089 17 1 0 -0.655454 -2.457341 -0.784487 18 8 0 -3.822930 -4.577520 -0.477411 19 8 0 -1.767573 -4.537217 0.597788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413826 0.000000 3 C 2.442237 1.401156 0.000000 4 C 2.782614 2.405397 1.398109 0.000000 5 C 2.400870 2.786873 2.435617 1.400958 0.000000 6 C 1.397346 2.446128 2.841385 2.438273 1.400584 7 C 1.473783 2.410684 3.724821 4.249204 3.799838 8 C 2.410443 1.466280 2.555054 3.796806 4.246180 9 H 3.431736 2.170020 1.085488 2.161855 3.419404 10 H 3.868705 3.394195 2.155411 1.086391 2.151509 11 H 3.391344 3.874048 3.411327 2.151464 1.087420 12 H 2.166873 3.434344 3.927014 3.423631 2.166980 13 H 2.173205 3.204578 4.444840 4.832506 4.215218 14 H 3.022267 2.045490 2.850191 4.117995 4.683439 15 S 2.820375 2.794398 4.155434 5.160941 5.171655 16 H 2.125049 3.138455 4.370820 4.778523 4.197294 17 H 3.296016 2.181070 2.878364 4.211684 4.869842 18 O 3.642584 4.023250 5.414038 6.259891 6.017957 19 O 3.966366 3.612619 4.817075 5.989691 6.209437 6 7 8 9 10 6 C 0.000000 7 C 2.556442 0.000000 8 C 3.722645 2.581597 0.000000 9 H 3.926718 4.580218 2.833961 0.000000 10 H 3.413598 5.335252 4.699268 2.489419 0.000000 11 H 2.158924 4.703876 5.333320 4.304756 2.460909 12 H 1.085662 2.832053 4.576789 5.012358 4.309524 13 H 2.909544 1.130836 3.385381 5.329928 5.903236 14 H 4.262827 3.200802 1.092406 2.924184 4.929519 15 S 4.182236 1.910515 1.854079 4.637876 6.182397 16 H 2.911501 1.107735 3.310240 5.237294 5.842683 17 H 4.520884 3.511324 1.106652 2.824148 4.979361 18 O 4.827253 2.309884 3.279158 5.997087 7.320711 19 O 5.348232 3.199258 2.320732 5.045056 6.932260 11 12 13 14 15 11 H 0.000000 12 H 2.497413 0.000000 13 H 5.002057 2.903004 0.000000 14 H 5.752512 5.129991 4.168582 0.000000 15 S 6.199239 4.677284 2.466785 2.387203 0.000000 16 H 5.002366 2.953459 1.809798 3.638618 2.494404 17 H 5.939661 5.418482 4.127952 1.712326 2.504383 18 O 6.955341 5.030748 2.284694 3.832032 1.458995 19 O 7.267022 5.915062 3.867511 2.266269 1.442471 16 17 18 19 16 H 0.000000 17 H 4.342099 0.000000 18 O 2.671080 3.823920 0.000000 19 O 3.493585 2.733748 2.319950 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797083 -0.703175 -0.090652 2 6 0 0.799305 0.700944 0.074717 3 6 0 2.009177 1.405369 0.131596 4 6 0 3.204610 0.683635 0.062680 5 6 0 3.197713 -0.712112 -0.057843 6 6 0 1.993685 -1.423381 -0.135622 7 6 0 -0.558593 -1.278231 -0.149725 8 6 0 -0.543159 1.287586 0.134864 9 1 0 2.022955 2.487662 0.213660 10 1 0 4.155307 1.208057 0.100131 11 1 0 4.144823 -1.245253 -0.092836 12 1 0 1.992730 -2.504993 -0.229299 13 1 0 -0.734632 -2.051964 0.655966 14 1 0 -0.649324 1.856190 -0.791835 15 16 0 -1.916116 0.041936 0.103965 16 1 0 -0.720851 -1.765878 -1.131024 17 1 0 -0.682404 2.068015 0.907017 18 8 0 -2.790134 -1.084305 0.414354 19 8 0 -2.743575 1.023476 -0.553768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6615308 0.6448904 0.5327152 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 338.0951054559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003569 0.000086 0.001121 Ang= 0.43 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) = -0.218819175916E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001449953 -0.003686896 -0.006232302 2 6 -0.008170927 0.010042780 -0.006188609 3 6 -0.004169518 -0.005291776 0.000134092 4 6 -0.002913428 0.000792897 0.000422958 5 6 0.001179616 0.000197205 0.000064716 6 6 0.005579301 -0.000408652 0.000583708 7 6 0.004514439 -0.007829416 0.004592436 8 6 0.009471363 -0.006150751 -0.026494973 9 1 0.000410209 -0.000544489 -0.000969303 10 1 0.001170489 0.001036742 -0.000293909 11 1 -0.001086030 0.000479204 0.000137750 12 1 -0.000301654 -0.000409576 0.000372723 13 1 0.005649659 0.002504609 0.012628334 14 1 0.009294340 -0.007887303 0.011462081 15 16 -0.037148528 0.039240398 0.036646752 16 1 -0.001513606 -0.002516503 -0.005697387 17 1 -0.004134061 0.001953832 -0.000815671 18 8 0.017379820 -0.007977553 -0.030526715 19 8 0.003338562 -0.013544751 0.010173317 ------------------------------------------------------------------- Cartesian Forces: Max 0.039240398 RMS 0.011611451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016161128 RMS 0.004692535 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.54D-02 DEPred=-1.23D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 4.1755D+00 1.9546D+00 Trust test= 1.24D+00 RLast= 6.52D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.01616 0.01731 0.02084 0.02121 Eigenvalues --- 0.02131 0.02174 0.02187 0.02229 0.02248 Eigenvalues --- 0.02347 0.02613 0.02867 0.04136 0.04495 Eigenvalues --- 0.06094 0.06910 0.10074 0.10766 0.14014 Eigenvalues --- 0.14809 0.15997 0.16000 0.16000 0.16040 Eigenvalues --- 0.16775 0.18934 0.21973 0.22047 0.22711 Eigenvalues --- 0.23350 0.24665 0.25853 0.31436 0.32628 Eigenvalues --- 0.33655 0.33745 0.33804 0.33854 0.34861 Eigenvalues --- 0.41946 0.43395 0.43844 0.46294 0.46795 Eigenvalues --- 0.47866 0.51432 0.54946 0.66484 0.73921 Eigenvalues --- 1.09944 RFO step: Lambda=-2.31747180D-02 EMin= 7.90610940D-03 Quartic linear search produced a step of 0.69153. Iteration 1 RMS(Cart)= 0.10507712 RMS(Int)= 0.04701481 Iteration 2 RMS(Cart)= 0.02751163 RMS(Int)= 0.02290669 Iteration 3 RMS(Cart)= 0.01406004 RMS(Int)= 0.01446801 Iteration 4 RMS(Cart)= 0.00140366 RMS(Int)= 0.01442260 Iteration 5 RMS(Cart)= 0.00007036 RMS(Int)= 0.01442243 Iteration 6 RMS(Cart)= 0.00000575 RMS(Int)= 0.01442243 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.01442243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67174 -0.00739 0.01556 0.00436 0.03439 2.70613 R2 2.64060 -0.00171 0.01295 0.00651 0.01922 2.65983 R3 2.78505 -0.00241 0.00328 0.00065 0.01055 2.79560 R4 2.64780 -0.00489 0.00604 -0.00666 -0.00064 2.64716 R5 2.77087 0.00457 0.03437 0.03878 0.07969 2.85055 R6 2.64204 0.00129 -0.00521 0.00117 -0.00380 2.63824 R7 2.05127 0.00043 -0.00375 -0.00002 -0.00377 2.04750 R8 2.64743 -0.00246 -0.00938 -0.01279 -0.02189 2.62553 R9 2.05298 0.00147 -0.00046 0.00537 0.00491 2.05789 R10 2.64672 -0.00071 -0.00090 -0.00088 -0.00175 2.64497 R11 2.05493 0.00096 0.00114 0.00456 0.00570 2.06062 R12 2.05160 0.00032 -0.00484 -0.00058 -0.00542 2.04618 R13 2.13697 -0.01347 0.05506 -0.01833 0.03672 2.17369 R14 3.61035 -0.00995 0.03428 -0.00586 0.01830 3.62865 R15 2.09331 -0.00377 -0.00384 -0.02283 -0.02668 2.06664 R16 2.06435 0.01527 -0.06926 -0.00088 -0.07014 1.99421 R17 3.50370 0.00058 0.05016 0.01058 0.04937 3.55308 R18 2.09127 -0.00275 0.02613 -0.01884 0.00729 2.09856 R19 2.75710 -0.00051 0.00047 0.00934 0.00981 2.76692 R20 2.72587 0.01494 -0.05539 0.05872 0.00332 2.72920 A1 2.11098 -0.00175 -0.00715 -0.01532 -0.02355 2.08742 A2 1.97539 0.00209 0.00912 0.01481 0.02452 1.99991 A3 2.19607 -0.00036 -0.00249 -0.00010 -0.00399 2.19207 A4 2.10064 0.00146 -0.00166 -0.00051 -0.00464 2.09600 A5 1.98308 -0.00167 -0.00227 -0.00039 -0.00031 1.98277 A6 2.19908 0.00018 0.00413 -0.00028 -0.00083 2.19825 A7 2.06778 0.00158 0.00143 0.01023 0.01254 2.08033 A8 2.11215 -0.00136 -0.00157 -0.00938 -0.01143 2.10072 A9 2.10316 -0.00022 0.00008 -0.00085 -0.00123 2.10194 A10 2.11103 -0.00202 0.00300 -0.00403 0.00016 2.11119 A11 2.09134 0.00046 0.00770 0.00304 0.01012 2.10146 A12 2.08082 0.00156 -0.01070 0.00097 -0.01033 2.07049 A13 2.11176 -0.00206 0.00488 -0.00439 0.00149 2.11325 A14 2.07938 0.00176 -0.01220 0.00178 -0.01094 2.06844 A15 2.09205 0.00030 0.00733 0.00261 0.00943 2.10148 A16 2.06307 0.00282 -0.00040 0.01424 0.01434 2.07741 A17 2.11240 -0.00183 0.00072 -0.01042 -0.00995 2.10245 A18 2.10772 -0.00099 -0.00031 -0.00382 -0.00441 2.10331 A19 1.96234 -0.00528 0.06792 -0.03576 0.03478 1.99712 A20 1.95915 0.00134 0.00676 -0.01427 -0.02663 1.93253 A21 1.91986 0.00374 0.04663 0.08208 0.13626 2.05611 A22 1.84167 0.00245 -0.02525 0.00675 -0.01161 1.83006 A23 1.88299 -0.00077 -0.08934 -0.02595 -0.12225 1.76074 A24 1.83633 0.00226 -0.05348 -0.02369 -0.06639 1.76994 A25 1.99160 -0.00241 -0.00591 -0.02829 -0.05627 1.93534 A26 2.01083 -0.00104 0.00280 0.03513 0.04749 2.05832 A27 1.83754 -0.00039 0.01900 0.01067 0.02197 1.85951 A28 1.78503 0.00185 0.03670 0.04915 0.07840 1.86343 A29 1.51105 0.00044 -0.00559 0.02121 0.03952 1.55057 A30 1.49122 -0.00435 -0.00878 -0.00879 0.09211 1.58333 A31 2.85310 -0.01504 -0.08688 -0.14386 -0.24663 2.60647 A32 1.54602 0.01114 0.00291 0.04479 0.01566 1.56167 A33 1.85316 0.00113 0.06386 0.05650 0.07646 1.92962 A34 3.87901 0.00507 0.05339 0.06781 0.10963 3.98864 A35 4.00243 -0.00345 -0.00311 0.00684 -0.00877 3.99366 A36 3.05706 0.01158 -0.00268 0.06600 0.05518 3.11225 A37 4.17226 -0.00149 -0.02237 -0.02600 -0.04431 4.12795 A38 3.95683 0.00283 -0.00189 0.04543 0.03884 3.99567 A39 2.53299 -0.00425 -0.00075 -0.12013 -0.12052 2.41247 D1 0.05446 -0.00036 -0.00176 -0.00489 -0.00865 0.04581 D2 -3.11517 -0.00187 -0.04696 -0.04805 -0.09268 3.07533 D3 -3.12651 -0.00093 -0.03215 -0.02054 -0.05740 3.09928 D4 -0.01296 -0.00244 -0.07734 -0.06370 -0.14143 -0.15439 D5 -0.03701 0.00027 0.00062 0.00502 0.00603 -0.03098 D6 3.10564 0.00014 -0.00389 0.00314 -0.00086 3.10478 D7 -3.13396 0.00087 0.03510 0.02248 0.05996 -3.07399 D8 0.00870 0.00073 0.03059 0.02061 0.05307 0.06177 D9 -2.12367 0.00005 0.03616 0.03398 0.07618 -2.04749 D10 -0.05030 0.00046 0.05293 0.00792 0.06619 0.01589 D11 2.06063 0.00195 0.07530 0.03391 0.11049 2.17112 D12 0.97627 -0.00058 0.00403 0.01704 0.02358 0.99985 D13 3.04964 -0.00017 0.02080 -0.00902 0.01359 3.06323 D14 -1.12261 0.00131 0.04317 0.01698 0.05789 -1.06472 D15 -0.03386 0.00002 -0.00025 -0.00199 0.00021 -0.03365 D16 3.09339 0.00009 -0.00750 -0.00124 -0.00677 3.08662 D17 3.13948 0.00176 0.05076 0.04690 0.09539 -3.04831 D18 -0.01644 0.00183 0.04351 0.04764 0.08841 0.07197 D19 -1.93195 0.00346 0.08340 0.10929 0.18586 -1.74610 D20 0.07338 0.00317 0.06869 0.09314 0.14968 0.22306 D21 2.39974 0.00034 0.07058 0.04771 0.11083 2.51057 D22 1.17973 0.00187 0.03536 0.06325 0.09594 1.27567 D23 -3.09812 0.00157 0.02065 0.04710 0.05976 -3.03836 D24 -0.77176 -0.00125 0.02253 0.00167 0.02091 -0.75084 D25 -0.00217 0.00024 0.00298 0.00754 0.00945 0.00728 D26 3.13665 0.00012 -0.00125 0.00310 0.00109 3.13774 D27 -3.12951 0.00018 0.01020 0.00687 0.01653 -3.11298 D28 0.00932 0.00006 0.00597 0.00243 0.00816 0.01748 D29 0.01906 -0.00036 -0.00400 -0.00723 -0.01166 0.00740 D30 -3.12453 -0.00019 0.00067 -0.00457 -0.00353 -3.12806 D31 -3.11978 -0.00024 0.00024 -0.00282 -0.00347 -3.12326 D32 0.01982 -0.00007 0.00492 -0.00015 0.00466 0.02447 D33 0.00070 0.00007 0.00232 0.00098 0.00412 0.00482 D34 3.14123 0.00020 0.00681 0.00285 0.01102 -3.13094 D35 -3.13889 -0.00011 -0.00229 -0.00170 -0.00413 3.14016 D36 0.00165 0.00003 0.00221 0.00016 0.00276 0.00440 D37 0.07381 0.00112 -0.01242 0.03660 0.01894 0.09274 D38 -2.81495 0.01616 0.08516 0.20788 0.30124 -2.51371 D39 2.21686 -0.00297 0.05842 -0.01147 0.03838 2.25525 D40 -0.67189 0.01207 0.15599 0.15981 0.32069 -0.35121 D41 -0.08201 -0.00232 -0.02972 -0.07132 -0.09129 -0.17330 D42 0.98645 0.01079 0.18620 0.25181 0.40151 1.38796 D43 -2.61500 0.00193 -0.02897 0.04881 0.02923 -2.58577 D44 1.92261 -0.00106 -0.08565 -0.10770 -0.18433 1.73828 D45 2.99107 0.01205 0.13027 0.21543 0.30847 -2.98364 D46 -0.61038 0.00319 -0.08490 0.01243 -0.06381 -0.67419 Item Value Threshold Converged? Maximum Force 0.016161 0.000450 NO RMS Force 0.004693 0.000300 NO Maximum Displacement 0.762733 0.001800 NO RMS Displacement 0.121133 0.001200 NO Predicted change in Energy=-1.660759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474308 -1.002778 0.145980 2 6 0 -2.054603 -0.983686 -0.040467 3 6 0 -1.371942 0.237451 -0.111775 4 6 0 -2.097144 1.428241 -0.039730 5 6 0 -3.478414 1.416031 0.109606 6 6 0 -4.184648 0.211089 0.201247 7 6 0 -4.076810 -2.353895 0.147377 8 6 0 -1.420156 -2.351243 0.011327 9 1 0 -0.292361 0.256933 -0.201665 10 1 0 -1.586162 2.388613 -0.089535 11 1 0 -4.006214 2.369425 0.148538 12 1 0 -5.262202 0.212178 0.307615 13 1 0 -4.826578 -2.541246 -0.704602 14 1 0 -1.039618 -2.367707 0.995478 15 16 0 -2.726695 -3.700234 -0.080078 16 1 0 -4.674160 -2.645209 1.015888 17 1 0 -0.564144 -2.553592 -0.666560 18 8 0 -3.645034 -4.512008 -0.881031 19 8 0 -1.896012 -4.542546 0.748339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432023 0.000000 3 C 2.454496 1.400816 0.000000 4 C 2.800165 2.412302 1.396099 0.000000 5 C 2.419085 2.794351 2.423899 1.389373 0.000000 6 C 1.407519 2.454181 2.830193 2.428415 1.399660 7 C 1.479368 2.449915 3.754803 4.273014 3.817309 8 C 2.460900 1.508449 2.592067 3.839976 4.293999 9 H 3.439843 2.161161 1.083492 2.157644 3.404605 10 H 3.888714 3.405032 2.161917 1.088989 2.136865 11 H 3.413895 3.884309 3.398892 2.136778 1.090435 12 H 2.167673 3.440921 3.912883 3.408379 2.161103 13 H 2.217884 3.248217 4.472931 4.862992 4.259169 14 H 2.917601 2.004718 2.850140 4.074217 4.587937 15 S 2.808255 2.798734 4.164339 5.167129 5.174671 16 H 2.212231 3.276984 4.526146 4.934403 4.329529 17 H 3.396219 2.253457 2.958081 4.312540 4.985309 18 O 3.660409 3.960439 5.321283 6.195991 6.012551 19 O 3.922220 3.648678 4.884958 6.025928 6.198113 6 7 8 9 10 6 C 0.000000 7 C 2.567816 0.000000 8 C 3.774126 2.660137 0.000000 9 H 3.913354 4.610891 2.849538 0.000000 10 H 3.402689 5.361981 4.743834 2.496108 0.000000 11 H 2.166340 4.723848 5.384350 4.286954 2.431810 12 H 1.082792 2.831177 4.628199 4.996067 4.290439 13 H 2.967825 1.150270 3.486024 5.351811 5.931451 14 H 4.143936 3.153412 1.055289 2.979980 4.909027 15 S 4.183685 1.920201 1.880206 4.647573 6.194753 16 H 3.010266 1.093618 3.418201 5.394907 6.008082 17 H 4.637305 3.611260 1.110510 2.861650 5.079652 18 O 4.875465 2.429301 3.227272 5.868965 7.244583 19 O 5.304169 3.147575 2.360389 5.148708 6.988491 11 12 13 14 15 11 H 0.000000 12 H 2.501304 0.000000 13 H 5.051290 2.965754 0.000000 14 H 5.653178 4.995917 4.154691 0.000000 15 S 6.207269 4.678255 2.478466 2.403889 0.000000 16 H 5.132738 3.002017 1.730354 3.645177 2.471201 17 H 6.062040 5.538073 4.262622 1.738678 2.517017 18 O 6.967394 5.132840 2.304578 3.861024 1.464189 19 O 7.251762 5.842335 3.834640 2.350407 1.444230 16 17 18 19 16 H 0.000000 17 H 4.441988 0.000000 18 O 2.853479 3.656948 0.000000 19 O 3.374844 2.780602 2.390577 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786589 -0.699788 -0.156139 2 6 0 0.794448 0.708376 0.104055 3 6 0 2.010294 1.391770 0.234349 4 6 0 3.206142 0.676535 0.147872 5 6 0 3.204246 -0.695145 -0.073141 6 6 0 2.005108 -1.400951 -0.224646 7 6 0 -0.560983 -1.307337 -0.214991 8 6 0 -0.575272 1.338639 0.058748 9 1 0 2.022225 2.465294 0.380495 10 1 0 4.162613 1.188454 0.242733 11 1 0 4.161045 -1.216012 -0.120915 12 1 0 2.014048 -2.471504 -0.386740 13 1 0 -0.760550 -2.101195 0.593145 14 1 0 -0.574958 1.769745 -0.904468 15 16 0 -1.918694 0.023197 0.056067 16 1 0 -0.832398 -1.860008 -1.118811 17 1 0 -0.795172 2.157359 0.776086 18 8 0 -2.740675 -0.939094 0.792403 19 8 0 -2.749473 0.892109 -0.744308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5935524 0.6359922 0.5378822 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 336.8684275220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.014038 -0.000446 -0.001336 Ang= 1.62 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) = -0.265177002355E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006018622 -0.001353127 -0.009500110 2 6 -0.010856666 -0.009656381 -0.001533123 3 6 -0.002596875 -0.013023681 0.000350330 4 6 0.004545333 0.003795698 -0.000104270 5 6 -0.007198182 0.001304183 0.000465664 6 6 0.008265828 -0.012438184 -0.000493600 7 6 0.008543591 -0.027784493 -0.001605106 8 6 -0.023139748 0.011356537 -0.045139426 9 1 0.002043509 -0.000315005 -0.001394240 10 1 0.002356036 -0.000255875 -0.000705660 11 1 -0.002211806 -0.001080013 0.000618554 12 1 -0.001806373 -0.000575528 0.000749327 13 1 0.013960098 0.007797684 0.012420850 14 1 0.017181203 -0.012248338 0.027056968 15 16 -0.021106946 0.042411898 0.012372652 16 1 -0.000169517 0.006874665 0.003814325 17 1 -0.007558374 0.005785492 0.002630734 18 8 0.026503047 0.008641815 -0.012426014 19 8 -0.012772778 -0.009237346 0.012422144 ------------------------------------------------------------------- Cartesian Forces: Max 0.045139426 RMS 0.013166318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031619705 RMS 0.008457176 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.43D-02 DEPred=-1.66D-02 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-01 DXNew= 4.1755D+00 2.7609D+00 Trust test= 1.46D+00 RLast= 9.20D-01 DXMaxT set to 2.76D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.01620 0.01730 0.01930 0.02083 Eigenvalues --- 0.02129 0.02130 0.02187 0.02230 0.02240 Eigenvalues --- 0.02318 0.02644 0.02842 0.04428 0.04860 Eigenvalues --- 0.06319 0.07452 0.09980 0.10638 0.13423 Eigenvalues --- 0.14576 0.15983 0.15998 0.16000 0.16028 Eigenvalues --- 0.16760 0.19683 0.21989 0.22125 0.22641 Eigenvalues --- 0.23186 0.24512 0.26290 0.30673 0.32322 Eigenvalues --- 0.33654 0.33718 0.33804 0.33851 0.36233 Eigenvalues --- 0.41746 0.42424 0.44104 0.46308 0.47330 Eigenvalues --- 0.48063 0.50913 0.54635 0.66463 1.09877 Eigenvalues --- 1.31049 RFO step: Lambda=-1.99299418D-02 EMin= 2.76007505D-03 Quartic linear search produced a step of 0.61935. Iteration 1 RMS(Cart)= 0.10268721 RMS(Int)= 0.04492095 Iteration 2 RMS(Cart)= 0.05049049 RMS(Int)= 0.02131122 Iteration 3 RMS(Cart)= 0.00889692 RMS(Int)= 0.01965549 Iteration 4 RMS(Cart)= 0.00043632 RMS(Int)= 0.01965302 Iteration 5 RMS(Cart)= 0.00003488 RMS(Int)= 0.01965300 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.01965300 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.01965300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70613 -0.01724 0.02130 0.00639 0.03618 2.74231 R2 2.65983 -0.01310 0.01191 0.00246 0.01399 2.67382 R3 2.79560 -0.01498 0.00654 0.01289 0.02372 2.81932 R4 2.64716 -0.00943 -0.00040 -0.00997 -0.01032 2.63684 R5 2.85055 -0.02063 0.04935 0.03974 0.09716 2.94772 R6 2.63824 0.00313 -0.00235 0.00278 0.00081 2.63905 R7 2.04750 0.00215 -0.00234 0.00163 -0.00070 2.04680 R8 2.62553 0.00772 -0.01356 -0.01030 -0.02353 2.60201 R9 2.05789 0.00091 0.00304 0.00568 0.00872 2.06661 R10 2.64497 -0.00041 -0.00108 0.00007 -0.00105 2.64392 R11 2.06062 0.00015 0.00353 0.00447 0.00800 2.06863 R12 2.04618 0.00187 -0.00336 0.00119 -0.00216 2.04402 R13 2.17369 -0.01957 0.02275 -0.02315 -0.00041 2.17329 R14 3.62865 -0.02894 0.01134 -0.03259 -0.02809 3.60057 R15 2.06664 0.00129 -0.01652 -0.01429 -0.03082 2.03582 R16 1.99421 0.03162 -0.04344 0.02505 -0.01839 1.97582 R17 3.55308 -0.01742 0.03058 -0.01313 0.00748 3.56055 R18 2.09856 -0.00849 0.00452 -0.00264 0.00188 2.10044 R19 2.76692 -0.01462 0.00608 0.00299 0.00907 2.77598 R20 2.72920 0.00517 0.00206 0.02487 0.02693 2.75613 A1 2.08742 0.00359 -0.01459 -0.01779 -0.03165 2.05577 A2 1.99991 0.00151 0.01519 0.02230 0.03448 2.03440 A3 2.19207 -0.00514 -0.00247 -0.00421 -0.00546 2.18661 A4 2.09600 0.00443 -0.00287 0.00174 -0.00346 2.09254 A5 1.98277 -0.00012 -0.00019 -0.00158 0.00273 1.98550 A6 2.19825 -0.00441 -0.00051 -0.00072 -0.00611 2.19214 A7 2.08033 -0.00099 0.00777 0.01054 0.01888 2.09921 A8 2.10072 0.00014 -0.00708 -0.00840 -0.01579 2.08493 A9 2.10194 0.00085 -0.00076 -0.00202 -0.00307 2.09887 A10 2.11119 -0.00455 0.00010 -0.00603 -0.00506 2.10612 A11 2.10146 -0.00004 0.00627 0.00037 0.00619 2.10765 A12 2.07049 0.00459 -0.00640 0.00566 -0.00116 2.06932 A13 2.11325 -0.00389 0.00092 -0.00530 -0.00394 2.10931 A14 2.06844 0.00453 -0.00677 0.00607 -0.00094 2.06751 A15 2.10148 -0.00064 0.00584 -0.00076 0.00484 2.10632 A16 2.07741 0.00140 0.00888 0.01690 0.02551 2.10292 A17 2.10245 -0.00130 -0.00616 -0.01115 -0.01718 2.08527 A18 2.10331 -0.00010 -0.00273 -0.00573 -0.00834 2.09497 A19 1.99712 -0.01003 0.02154 -0.02964 0.00414 2.00126 A20 1.93253 -0.00164 -0.01649 -0.03363 -0.06349 1.86903 A21 2.05611 -0.00480 0.08439 0.06088 0.14935 2.20547 A22 1.83006 0.00456 -0.00719 0.02370 0.01840 1.84846 A23 1.76074 0.00808 -0.07572 -0.03342 -0.11824 1.64250 A24 1.76994 0.00435 -0.04112 0.03195 0.00955 1.77949 A25 1.93534 -0.00222 -0.03485 -0.03854 -0.09115 1.84419 A26 2.05832 -0.00385 0.02941 0.00254 0.03794 2.09626 A27 1.85951 -0.00155 0.01361 0.01658 0.01742 1.87693 A28 1.86343 0.00110 0.04856 -0.01362 0.02178 1.88521 A29 1.55057 0.00176 0.02448 0.04436 0.08788 1.63845 A30 1.58333 0.00328 0.05705 0.04385 0.23400 1.81733 A31 2.60647 -0.02307 -0.15275 -0.17805 -0.37046 2.23602 A32 1.56167 0.01860 0.00970 0.03931 0.02221 1.58388 A33 1.92962 -0.00200 0.04736 0.04358 0.03977 1.96940 A34 3.98864 -0.00644 0.06790 0.02725 0.08586 4.07450 A35 3.99366 -0.00607 -0.00543 -0.03600 -0.05321 3.94045 A36 3.11225 0.02036 0.03418 0.08367 0.11009 3.22234 A37 4.12795 -0.00316 -0.02744 -0.03618 -0.06093 4.06702 A38 3.99567 0.00205 0.02406 0.02664 0.04503 4.04070 A39 2.41247 -0.01240 -0.07464 -0.09359 -0.17127 2.24120 D1 0.04581 0.00019 -0.00536 -0.00208 -0.01115 0.03466 D2 3.07533 -0.00103 -0.05740 -0.00730 -0.06210 3.01323 D3 3.09928 -0.00045 -0.03555 0.00131 -0.03791 3.06137 D4 -0.15439 -0.00167 -0.08760 -0.00392 -0.08885 -0.24324 D5 -0.03098 -0.00002 0.00373 0.00233 0.00767 -0.02331 D6 3.10478 0.00021 -0.00054 0.00570 0.00626 3.11104 D7 -3.07399 0.00026 0.03714 -0.00277 0.03502 -3.03897 D8 0.06177 0.00049 0.03287 0.00060 0.03362 0.09539 D9 -2.04749 0.00119 0.04718 -0.01030 0.03676 -2.01073 D10 0.01589 -0.00086 0.04099 -0.02389 0.01848 0.03436 D11 2.17112 0.00229 0.06843 0.01229 0.07940 2.25052 D12 0.99985 0.00105 0.01461 -0.00735 0.00646 1.00631 D13 3.06323 -0.00100 0.00841 -0.02094 -0.01183 3.05140 D14 -1.06472 0.00215 0.03586 0.01524 0.04910 -1.01562 D15 -0.03365 -0.00021 0.00013 -0.00090 0.00311 -0.03055 D16 3.08662 0.00033 -0.00419 0.00535 0.00454 3.09116 D17 -3.04831 0.00078 0.05908 0.00505 0.05989 -2.98842 D18 0.07197 0.00132 0.05476 0.01129 0.06132 0.13329 D19 -1.74610 0.00327 0.11511 0.00505 0.11010 -1.63600 D20 0.22306 0.00283 0.09270 0.02519 0.10080 0.32386 D21 2.51057 0.00078 0.06864 -0.00144 0.05577 2.56634 D22 1.27567 0.00265 0.05942 -0.00036 0.05599 1.33167 D23 -3.03836 0.00221 0.03701 0.01979 0.04670 -2.99166 D24 -0.75084 0.00016 0.01295 -0.00685 0.00167 -0.74918 D25 0.00728 0.00023 0.00585 0.00266 0.00715 0.01443 D26 3.13774 0.00033 0.00067 0.00365 0.00333 3.14107 D27 -3.11298 -0.00030 0.01023 -0.00351 0.00586 -3.10712 D28 0.01748 -0.00020 0.00505 -0.00253 0.00205 0.01952 D29 0.00740 -0.00026 -0.00722 -0.00215 -0.01010 -0.00270 D30 -3.12806 -0.00029 -0.00219 -0.00380 -0.00587 -3.13393 D31 -3.12326 -0.00032 -0.00215 -0.00309 -0.00642 -3.12967 D32 0.02447 -0.00036 0.00288 -0.00474 -0.00219 0.02228 D33 0.00482 0.00006 0.00255 -0.00016 0.00296 0.00778 D34 -3.13094 -0.00017 0.00682 -0.00351 0.00440 -3.12654 D35 3.14016 0.00011 -0.00256 0.00155 -0.00138 3.13878 D36 0.00440 -0.00011 0.00171 -0.00181 0.00006 0.00446 D37 0.09274 0.00211 0.01173 0.03549 0.04518 0.13793 D38 -2.51371 0.02526 0.18657 0.21481 0.36667 -2.14704 D39 2.25525 -0.00811 0.02377 -0.00475 0.02578 2.28103 D40 -0.35121 0.01504 0.19862 0.17457 0.34727 -0.00394 D41 -0.17330 -0.00296 -0.05654 -0.03465 -0.08106 -0.25436 D42 1.38796 0.00728 0.24867 0.13266 0.30109 1.68905 D43 -2.58577 0.00944 0.01810 0.05894 0.09022 -2.49556 D44 1.73828 0.00030 -0.11416 -0.00645 -0.10213 1.63615 D45 -2.98364 0.01053 0.19105 0.16086 0.28001 -2.70363 D46 -0.67419 0.01269 -0.03952 0.08714 0.06914 -0.60505 Item Value Threshold Converged? Maximum Force 0.031620 0.000450 NO RMS Force 0.008457 0.000300 NO Maximum Displacement 0.804189 0.001800 NO RMS Displacement 0.138278 0.001200 NO Predicted change in Energy=-2.523486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.486670 -1.015916 0.201194 2 6 0 -2.059869 -0.991474 -0.062490 3 6 0 -1.397260 0.229753 -0.191206 4 6 0 -2.107665 1.428897 -0.103645 5 6 0 -3.465113 1.425873 0.127099 6 6 0 -4.164968 0.223571 0.275964 7 6 0 -4.138775 -2.357646 0.219844 8 6 0 -1.375204 -2.388210 0.053897 9 1 0 -0.324610 0.240573 -0.341053 10 1 0 -1.596282 2.390464 -0.202871 11 1 0 -3.987094 2.386525 0.181756 12 1 0 -5.233575 0.236298 0.442928 13 1 0 -4.913086 -2.526530 -0.613548 14 1 0 -1.041354 -2.383918 1.044714 15 16 0 -2.769029 -3.649925 -0.070206 16 1 0 -4.775121 -2.747824 0.996649 17 1 0 -0.511944 -2.642087 -0.598613 18 8 0 -3.219475 -4.389623 -1.256742 19 8 0 -2.110108 -4.502982 0.912280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451168 0.000000 3 C 2.464002 1.395355 0.000000 4 C 2.823418 2.421193 1.396526 0.000000 5 C 2.443008 2.802539 2.409986 1.376923 0.000000 6 C 1.414922 2.454043 2.806865 2.414417 1.399103 7 C 1.491921 2.503595 3.792031 4.309055 3.844144 8 C 2.522534 1.559866 2.629504 3.889938 4.349748 9 H 3.445493 2.146314 1.083121 2.155866 3.389227 10 H 3.916665 3.416450 2.169889 1.093604 2.128813 11 H 3.439099 3.896759 3.390870 2.128558 1.094670 12 H 2.162903 3.440244 3.888377 3.390037 2.154599 13 H 2.231686 3.286473 4.487371 4.876042 4.273953 14 H 2.926179 2.049920 2.912979 4.122293 4.607725 15 S 2.743478 2.751423 4.116831 5.121811 5.127103 16 H 2.300513 3.402812 4.656921 5.076511 4.460044 17 H 3.483263 2.325516 3.032694 4.400480 5.078993 18 O 3.684952 3.783958 5.078826 6.034975 5.982922 19 O 3.815783 3.644638 4.911682 6.018247 6.132200 6 7 8 9 10 6 C 0.000000 7 C 2.581960 0.000000 8 C 3.827988 2.768718 0.000000 9 H 3.889647 4.649001 2.858362 0.000000 10 H 3.394534 5.402547 4.790671 2.501655 0.000000 11 H 2.172299 4.746747 5.443933 4.276941 2.421556 12 H 1.081647 2.824340 4.682565 4.971175 4.276376 13 H 2.985626 1.150053 3.602947 5.365187 5.945307 14 H 4.140886 3.205482 1.045559 3.053200 4.965797 15 S 4.131882 1.905339 1.884164 4.602665 6.154611 16 H 3.117830 1.077311 3.546483 5.525126 6.160022 17 H 4.724560 3.728898 1.111504 2.900201 5.163233 18 O 4.952242 2.674762 3.020722 5.536917 7.050885 19 O 5.193039 3.032725 2.397742 5.221127 7.001941 11 12 13 14 15 11 H 0.000000 12 H 2.499080 0.000000 13 H 5.062418 2.975243 0.000000 14 H 5.672672 4.980200 4.214318 0.000000 15 S 6.163269 4.630337 2.480770 2.414680 0.000000 16 H 5.258001 3.069490 1.631178 3.751767 2.444661 17 H 6.162190 5.627052 4.402684 1.745694 2.527723 18 O 6.969555 5.323966 2.598679 3.750168 1.468987 19 O 7.177886 5.695359 3.753825 2.377016 1.458479 16 17 18 19 16 H 0.000000 17 H 4.553100 0.000000 18 O 3.192696 3.289033 0.000000 19 O 3.192177 2.880947 2.438893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766798 -0.717673 -0.176592 2 6 0 0.757608 0.710887 0.078399 3 6 0 1.962489 1.397617 0.232282 4 6 0 3.176740 0.709892 0.178277 5 6 0 3.205215 -0.648720 -0.043715 6 6 0 2.020450 -1.372444 -0.217044 7 6 0 -0.561398 -1.395559 -0.223421 8 6 0 -0.648702 1.367857 -0.076083 9 1 0 1.949203 2.471154 0.375427 10 1 0 4.125685 1.240256 0.297386 11 1 0 4.176694 -1.152449 -0.071799 12 1 0 2.057610 -2.441589 -0.376758 13 1 0 -0.735645 -2.167973 0.610628 14 1 0 -0.626746 1.695792 -1.068640 15 16 0 -1.886233 -0.049206 0.026511 16 1 0 -0.920405 -2.043927 -1.005298 17 1 0 -0.934758 2.229965 0.564528 18 8 0 -2.645768 -0.506684 1.197725 19 8 0 -2.727621 0.587298 -0.980509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5126145 0.6345961 0.5559821 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 336.2830648126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998659 0.051536 -0.001245 -0.004763 Ang= 5.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469682671351E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 0.010359435 0.003446985 -0.009611522 2 6 -0.009275892 -0.032332639 0.009474049 3 6 0.001397592 -0.016728127 -0.000052136 4 6 0.013140656 0.006451872 -0.002189650 5 6 -0.015343730 0.003071781 0.002002894 6 6 0.006116926 -0.024419715 -0.000511557 7 6 0.020392542 -0.038844381 -0.024447093 8 6 -0.052316368 0.030945936 -0.049528239 9 1 0.003301170 0.000235114 -0.001532109 10 1 0.002488284 -0.002328357 -0.000835883 11 1 -0.002344121 -0.002952909 0.000985843 12 1 -0.003013448 -0.000322455 0.001114311 13 1 0.015316890 0.010546058 0.006113415 14 1 0.016813090 -0.009199031 0.029222283 15 16 0.026181833 0.028733558 -0.002500141 16 1 -0.000519432 0.012460116 0.018189420 17 1 -0.010491771 0.008655131 0.002860812 18 8 0.008529426 0.024376089 0.014568691 19 8 -0.030733081 -0.001795026 0.006676611 ------------------------------------------------------------------- Cartesian Forces: Max 0.052316368 RMS 0.017376499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046556600 RMS 0.011815590 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.05D-02 DEPred=-2.52D-02 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 4.6433D+00 2.7679D+00 Trust test= 8.10D-01 RLast= 9.23D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01680 0.01916 0.02082 0.02127 Eigenvalues --- 0.02130 0.02185 0.02188 0.02236 0.02290 Eigenvalues --- 0.02392 0.02709 0.03033 0.04514 0.05373 Eigenvalues --- 0.06501 0.08006 0.09272 0.10267 0.12622 Eigenvalues --- 0.14397 0.15819 0.15998 0.16000 0.16007 Eigenvalues --- 0.16271 0.19645 0.21374 0.22000 0.22687 Eigenvalues --- 0.23007 0.24390 0.26414 0.30207 0.32206 Eigenvalues --- 0.33654 0.33700 0.33804 0.33842 0.36261 Eigenvalues --- 0.39073 0.41927 0.44115 0.46358 0.47174 Eigenvalues --- 0.48057 0.50676 0.54694 0.65472 0.99618 Eigenvalues --- 1.11395 RFO step: Lambda=-2.59408031D-02 EMin= 1.62175460D-02 Quartic linear search produced a step of 0.02505. Iteration 1 RMS(Cart)= 0.06310810 RMS(Int)= 0.00440225 Iteration 2 RMS(Cart)= 0.00449622 RMS(Int)= 0.00091723 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00091714 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74231 -0.02717 0.00091 -0.02989 -0.02923 2.71308 R2 2.67382 -0.02268 0.00035 -0.01452 -0.01420 2.65961 R3 2.81932 -0.02620 0.00059 0.01297 0.01350 2.83282 R4 2.63684 -0.01025 -0.00026 -0.01277 -0.01305 2.62379 R5 2.94772 -0.04656 0.00243 0.00255 0.00516 2.95288 R6 2.63905 0.00426 0.00002 0.00737 0.00743 2.64648 R7 2.04680 0.00348 -0.00002 0.00645 0.00643 2.05323 R8 2.60201 0.01843 -0.00059 0.01211 0.01158 2.61359 R9 2.06661 -0.00081 0.00022 0.00235 0.00256 2.06918 R10 2.64392 0.00093 -0.00003 0.00131 0.00131 2.64523 R11 2.06863 -0.00142 0.00020 0.00059 0.00079 2.06942 R12 2.04402 0.00315 -0.00005 0.00666 0.00661 2.05062 R13 2.17329 -0.01629 -0.00001 -0.05980 -0.05981 2.11347 R14 3.60057 -0.04323 -0.00070 -0.03566 -0.03624 3.56432 R15 2.03582 0.00891 -0.00077 -0.00080 -0.00157 2.03425 R16 1.97582 0.03302 -0.00046 0.04408 0.04362 2.01944 R17 3.56055 -0.02930 0.00019 -0.03067 -0.03056 3.52999 R18 2.10044 -0.01180 0.00005 -0.03025 -0.03020 2.07023 R19 2.77598 -0.02666 0.00023 -0.01714 -0.01691 2.75907 R20 2.75613 -0.00834 0.00067 0.00074 0.00141 2.75754 A1 2.05577 0.01050 -0.00079 -0.00119 -0.00191 2.05386 A2 2.03440 -0.00101 0.00086 0.01039 0.01086 2.04526 A3 2.18661 -0.00938 -0.00014 -0.00830 -0.00813 2.17848 A4 2.09254 0.00663 -0.00009 0.00848 0.00839 2.10094 A5 1.98550 0.00098 0.00007 0.00065 0.00056 1.98606 A6 2.19214 -0.00749 -0.00015 -0.00857 -0.00857 2.18357 A7 2.09921 -0.00446 0.00047 0.00272 0.00312 2.10233 A8 2.08493 0.00246 -0.00040 -0.00156 -0.00192 2.08301 A9 2.09887 0.00201 -0.00008 -0.00113 -0.00117 2.09771 A10 2.10612 -0.00594 -0.00013 -0.01018 -0.01029 2.09583 A11 2.10765 -0.00053 0.00015 -0.00638 -0.00623 2.10141 A12 2.06932 0.00647 -0.00003 0.01653 0.01650 2.08582 A13 2.10931 -0.00471 -0.00010 -0.00894 -0.00905 2.10026 A14 2.06751 0.00608 -0.00002 0.01689 0.01687 2.08437 A15 2.10632 -0.00136 0.00012 -0.00795 -0.00782 2.09850 A16 2.10292 -0.00202 0.00064 0.00948 0.01001 2.11294 A17 2.08527 0.00062 -0.00043 -0.00684 -0.00722 2.07805 A18 2.09497 0.00140 -0.00021 -0.00264 -0.00280 2.09217 A19 2.00126 -0.00873 0.00010 -0.05934 -0.05834 1.94292 A20 1.86903 0.00004 -0.00159 -0.02409 -0.02574 1.84329 A21 2.20547 -0.01617 0.00374 -0.00331 0.00020 2.20567 A22 1.84846 0.00324 0.00046 0.04035 0.03944 1.88790 A23 1.64250 0.01438 -0.00296 0.04118 0.03726 1.67976 A24 1.77949 0.00438 0.00024 0.03679 0.03782 1.81731 A25 1.84419 0.00180 -0.00228 -0.01985 -0.02241 1.82178 A26 2.09626 -0.00819 0.00095 -0.00596 -0.00499 2.09127 A27 1.87693 -0.00047 0.00044 0.02852 0.02875 1.90567 A28 1.88521 0.00119 0.00055 -0.01471 -0.01468 1.87054 A29 1.63845 -0.00237 0.00220 0.02250 0.02455 1.66300 A30 1.81733 -0.00190 0.00586 0.04239 0.05366 1.87099 A31 2.23602 -0.00892 -0.00928 -0.11149 -0.12092 2.11509 A32 1.58388 0.03348 0.00056 0.09349 0.09585 1.67973 A33 1.96940 -0.00069 0.00100 0.04827 0.05472 2.02412 A34 4.07450 -0.01613 0.00215 -0.02740 -0.02554 4.04896 A35 3.94045 -0.00639 -0.00133 -0.02581 -0.02740 3.91305 A36 3.22234 0.03111 0.00276 0.11599 0.12040 3.34273 A37 4.06702 -0.00234 -0.00153 -0.00277 -0.00398 4.06304 A38 4.04070 0.00212 0.00113 0.04521 0.04619 4.08689 A39 2.24120 -0.01754 -0.00429 -0.13186 -0.13470 2.10650 D1 0.03466 -0.00014 -0.00028 -0.01505 -0.01554 0.01912 D2 3.01323 -0.00019 -0.00156 -0.01249 -0.01405 2.99918 D3 3.06137 0.00019 -0.00095 -0.00757 -0.00850 3.05287 D4 -0.24324 0.00013 -0.00223 -0.00501 -0.00701 -0.25026 D5 -0.02331 0.00027 0.00019 0.01127 0.01159 -0.01172 D6 3.11104 0.00071 0.00016 0.01016 0.01041 3.12146 D7 -3.03897 -0.00086 0.00088 0.00167 0.00255 -3.03642 D8 0.09539 -0.00042 0.00084 0.00056 0.00138 0.09676 D9 -2.01073 -0.00134 0.00092 -0.02069 -0.02058 -2.03131 D10 0.03436 -0.00235 0.00046 -0.02120 -0.02069 0.01367 D11 2.25052 -0.00002 0.00199 -0.01844 -0.01670 2.23382 D12 1.00631 0.00053 0.00016 -0.01192 -0.01240 0.99390 D13 3.05140 -0.00048 -0.00030 -0.01243 -0.01251 3.03889 D14 -1.01562 0.00186 0.00123 -0.00966 -0.00852 -1.02415 D15 -0.03055 0.00014 0.00008 0.00826 0.00850 -0.02205 D16 3.09116 0.00087 0.00011 0.00995 0.01019 3.10135 D17 -2.98842 -0.00087 0.00150 0.00417 0.00566 -2.98276 D18 0.13329 -0.00014 0.00154 0.00586 0.00735 0.14064 D19 -1.63600 -0.00027 0.00276 -0.01280 -0.01025 -1.64625 D20 0.32386 0.00155 0.00252 0.02592 0.02794 0.35180 D21 2.56634 -0.00058 0.00140 -0.01929 -0.01825 2.54809 D22 1.33167 0.00129 0.00140 -0.00813 -0.00676 1.32490 D23 -2.99166 0.00310 0.00117 0.03059 0.03143 -2.96023 D24 -0.74918 0.00098 0.00004 -0.01461 -0.01476 -0.76394 D25 0.01443 0.00009 0.00018 0.00251 0.00271 0.01713 D26 3.14107 0.00029 0.00008 0.00075 0.00084 -3.14127 D27 -3.10712 -0.00065 0.00015 0.00081 0.00101 -3.10611 D28 0.01952 -0.00045 0.00005 -0.00095 -0.00086 0.01866 D29 -0.00270 -0.00026 -0.00025 -0.00659 -0.00686 -0.00957 D30 -3.13393 -0.00044 -0.00015 -0.00611 -0.00626 -3.14019 D31 -3.12967 -0.00039 -0.00016 -0.00468 -0.00482 -3.13449 D32 0.02228 -0.00057 -0.00005 -0.00420 -0.00422 0.01807 D33 0.00778 -0.00007 0.00007 -0.00065 -0.00057 0.00722 D34 -3.12654 -0.00052 0.00011 0.00049 0.00064 -3.12590 D35 3.13878 0.00016 -0.00003 -0.00099 -0.00103 3.13775 D36 0.00446 -0.00029 0.00000 0.00014 0.00018 0.00464 D37 0.13793 0.00175 0.00113 0.03378 0.03512 0.17305 D38 -2.14704 0.01286 0.00918 0.13190 0.13913 -2.00790 D39 2.28103 -0.00672 0.00065 -0.02678 -0.02618 2.25484 D40 -0.00394 0.00440 0.00870 0.07134 0.07783 0.07389 D41 -0.25436 -0.00246 -0.00203 -0.03408 -0.03628 -0.29064 D42 1.68905 -0.01043 0.00754 -0.00061 0.00602 1.69507 D43 -2.49556 0.01508 0.00226 0.09778 0.09842 -2.39714 D44 1.63615 0.00303 -0.00256 0.01017 0.00794 1.64409 D45 -2.70363 -0.00493 0.00701 0.04364 0.05024 -2.65339 D46 -0.60505 0.02057 0.00173 0.14203 0.14264 -0.46241 Item Value Threshold Converged? Maximum Force 0.046557 0.000450 NO RMS Force 0.011816 0.000300 NO Maximum Displacement 0.383246 0.001800 NO RMS Displacement 0.063674 0.001200 NO Predicted change in Energy=-1.505830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.475791 -1.028620 0.207143 2 6 0 -2.066087 -0.996303 -0.062913 3 6 0 -1.407523 0.216840 -0.212480 4 6 0 -2.113948 1.423128 -0.128134 5 6 0 -3.473474 1.414042 0.125721 6 6 0 -4.154206 0.201798 0.288496 7 6 0 -4.136271 -2.373952 0.239337 8 6 0 -1.367661 -2.388266 0.064956 9 1 0 -0.333853 0.222924 -0.379002 10 1 0 -1.593777 2.379344 -0.246514 11 1 0 -4.015490 2.363538 0.188135 12 1 0 -5.223566 0.202954 0.472895 13 1 0 -4.898359 -2.472372 -0.573288 14 1 0 -0.995509 -2.402265 1.066607 15 16 0 -2.761286 -3.622505 -0.089490 16 1 0 -4.756441 -2.761971 1.029046 17 1 0 -0.530191 -2.640248 -0.594828 18 8 0 -3.060860 -4.269016 -1.363849 19 8 0 -2.312913 -4.503232 0.984114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435703 0.000000 3 C 2.450508 1.388450 0.000000 4 C 2.824552 2.420783 1.400457 0.000000 5 C 2.444019 2.797514 2.411602 1.383053 0.000000 6 C 1.407406 2.432936 2.792037 2.414101 1.399796 7 C 1.499062 2.504982 3.789777 4.317712 3.847220 8 C 2.512583 1.562598 2.620141 3.888567 4.346917 9 H 3.432449 2.141742 1.086524 2.161518 3.395692 10 H 3.919439 3.413470 2.170777 1.094962 2.145607 11 H 3.434876 3.892522 3.401514 2.144822 1.095089 12 H 2.154557 3.419793 3.877127 3.394081 2.156406 13 H 2.171909 3.234351 4.421309 4.808953 4.197990 14 H 2.962665 2.097304 2.943727 4.160762 4.646480 15 S 2.706797 2.716789 4.072882 5.087136 5.091201 16 H 2.306533 3.398230 4.650801 5.083000 4.461063 17 H 3.452110 2.311810 3.013114 4.386013 5.061558 18 O 3.624962 3.659598 4.917528 5.901198 5.889500 19 O 3.745517 3.668207 4.952842 6.033111 6.090802 6 7 8 9 10 6 C 0.000000 7 C 2.576281 0.000000 8 C 3.810937 2.774134 0.000000 9 H 3.878286 4.645911 2.843268 0.000000 10 H 3.403490 5.412407 4.783122 2.501022 0.000000 11 H 2.168510 4.739306 5.441123 4.296315 2.460460 12 H 1.085142 2.806635 4.663566 4.963408 4.292970 13 H 2.906478 1.118402 3.588908 5.304440 5.879302 14 H 4.167010 3.248009 1.068642 3.069070 4.994597 15 S 4.087590 1.886159 1.867990 4.556706 6.116365 16 H 3.113684 1.076480 3.543015 5.518286 6.169491 17 H 4.689453 3.710871 1.095521 2.878000 5.142844 18 O 4.890176 2.705177 2.906136 5.346402 6.899382 19 O 5.100152 2.900545 2.492274 5.302011 7.028617 11 12 13 14 15 11 H 0.000000 12 H 2.491718 0.000000 13 H 4.974459 2.890956 0.000000 14 H 5.710068 5.001613 4.233959 0.000000 15 S 6.122321 4.584020 2.474661 2.437932 0.000000 16 H 5.246617 3.052588 1.634467 3.778281 2.443826 17 H 6.148025 5.590313 4.371446 1.741701 2.489574 18 O 6.878281 5.296173 2.688739 3.695612 1.460038 19 O 7.119331 5.557106 3.637915 2.481214 1.459227 16 17 18 19 16 H 0.000000 17 H 4.529125 0.000000 18 O 3.297290 3.106214 0.000000 19 O 3.000806 3.023552 2.475320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743927 -0.714549 -0.153950 2 6 0 0.744252 0.708785 0.034095 3 6 0 1.941439 1.398691 0.170354 4 6 0 3.162131 0.712488 0.152569 5 6 0 3.183744 -0.659366 -0.021744 6 6 0 1.988156 -1.372146 -0.169875 7 6 0 -0.587943 -1.402179 -0.175714 8 6 0 -0.657219 1.371062 -0.163345 9 1 0 1.924026 2.480110 0.274102 10 1 0 4.105740 1.257388 0.260397 11 1 0 4.144232 -1.185261 -0.032592 12 1 0 2.013120 -2.450154 -0.291566 13 1 0 -0.690143 -2.117748 0.677714 14 1 0 -0.656029 1.684268 -1.185058 15 16 0 -1.868613 -0.035350 0.046230 16 1 0 -0.946961 -2.074545 -0.935872 17 1 0 -0.939090 2.240184 0.441090 18 8 0 -2.537386 -0.273352 1.322086 19 8 0 -2.733616 0.332682 -1.069864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4993352 0.6422584 0.5703095 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 337.2261484770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 0.038621 -0.003100 -0.000228 Ang= 4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.685211745589E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9980 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 0.003044185 -0.000599344 -0.003971713 2 6 0.001281785 -0.040023821 0.011539338 3 6 0.005149175 -0.006930555 -0.000984430 4 6 0.009003159 0.003908095 -0.001559583 5 6 -0.009226246 0.002396325 0.000988269 6 6 -0.000347273 -0.017245034 0.000085295 7 6 0.028748802 -0.027457737 -0.024831324 8 6 -0.052341214 0.024684373 -0.033374809 9 1 0.001869043 0.000712442 -0.001170455 10 1 0.000509356 -0.003045282 -0.000441915 11 1 -0.000444384 -0.002957675 0.000676369 12 1 -0.002002547 0.000297203 0.000954126 13 1 0.004470986 0.004508315 -0.002588952 14 1 0.010170115 -0.006676363 0.017064294 15 16 0.021631928 0.028303620 0.010780965 16 1 0.000237617 0.011096671 0.018631020 17 1 -0.003118912 0.007942062 -0.001771391 18 8 0.004872949 0.017190101 0.013982997 19 8 -0.023508524 0.003896604 -0.004008101 ------------------------------------------------------------------- Cartesian Forces: Max 0.052341214 RMS 0.014827349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046421221 RMS 0.009617245 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.16D-02 DEPred=-1.51D-02 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 4.6550D+00 1.1811D+00 Trust test= 1.43D+00 RLast= 3.94D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01680 0.01835 0.02084 0.02126 Eigenvalues --- 0.02131 0.02159 0.02186 0.02237 0.02277 Eigenvalues --- 0.02680 0.02772 0.03461 0.04503 0.04894 Eigenvalues --- 0.06843 0.07717 0.08838 0.09449 0.11165 Eigenvalues --- 0.13548 0.15230 0.15975 0.15998 0.16001 Eigenvalues --- 0.16039 0.18969 0.21470 0.22000 0.22591 Eigenvalues --- 0.22976 0.24431 0.26263 0.29730 0.32411 Eigenvalues --- 0.33581 0.33655 0.33805 0.33841 0.35016 Eigenvalues --- 0.38841 0.41855 0.43907 0.45686 0.46874 Eigenvalues --- 0.47851 0.52211 0.52639 0.60165 0.68042 Eigenvalues --- 1.10609 RFO step: Lambda=-2.10591613D-02 EMin= 1.61786289D-02 Quartic linear search produced a step of 1.39387. Iteration 1 RMS(Cart)= 0.09119338 RMS(Int)= 0.00823897 Iteration 2 RMS(Cart)= 0.00815927 RMS(Int)= 0.00239918 Iteration 3 RMS(Cart)= 0.00004317 RMS(Int)= 0.00239899 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00239899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71308 -0.01616 -0.04074 -0.02437 -0.06605 2.64703 R2 2.65961 -0.01491 -0.01980 -0.01352 -0.03344 2.62617 R3 2.83282 -0.02498 0.01881 -0.01410 0.00347 2.83629 R4 2.62379 -0.00284 -0.01819 0.01124 -0.00691 2.61688 R5 2.95288 -0.04642 0.00720 -0.08894 -0.08080 2.87208 R6 2.64648 0.00166 0.01035 -0.00265 0.00782 2.65430 R7 2.05323 0.00203 0.00896 0.00334 0.01230 2.06553 R8 2.61359 0.01236 0.01615 0.01457 0.03080 2.64440 R9 2.06918 -0.00237 0.00358 -0.01205 -0.00847 2.06070 R10 2.64523 0.00122 0.00182 0.00074 0.00253 2.64776 R11 2.06942 -0.00231 0.00110 -0.01030 -0.00920 2.06022 R12 2.05062 0.00214 0.00921 0.00616 0.01537 2.06599 R13 2.11347 -0.00156 -0.08337 0.00035 -0.08302 2.03045 R14 3.56432 -0.03905 -0.05052 -0.06577 -0.11622 3.44810 R15 2.03425 0.00953 -0.00219 0.05027 0.04808 2.08233 R16 2.01944 0.01962 0.06080 0.01647 0.07727 2.09671 R17 3.52999 -0.02998 -0.04260 -0.07431 -0.11607 3.41392 R18 2.07023 -0.00314 -0.04210 0.04880 0.00670 2.07694 R19 2.75907 -0.02082 -0.02357 -0.02296 -0.04653 2.71254 R20 2.75754 -0.01252 0.00197 -0.04610 -0.04413 2.71341 A1 2.05386 0.00932 -0.00266 0.02720 0.02514 2.07900 A2 2.04526 -0.00358 0.01514 -0.02893 -0.01577 2.02949 A3 2.17848 -0.00563 -0.01134 0.00318 -0.00707 2.17141 A4 2.10094 0.00365 0.01170 0.00325 0.01460 2.11554 A5 1.98606 0.00176 0.00078 0.00698 0.00732 1.99337 A6 2.18357 -0.00521 -0.01195 -0.00407 -0.01612 2.16745 A7 2.10233 -0.00502 0.00435 -0.01942 -0.01522 2.08710 A8 2.08301 0.00326 -0.00268 0.01922 0.01660 2.09961 A9 2.09771 0.00177 -0.00163 0.00030 -0.00127 2.09644 A10 2.09583 -0.00220 -0.01435 0.00722 -0.00722 2.08861 A11 2.10141 -0.00096 -0.00868 -0.00859 -0.01723 2.08418 A12 2.08582 0.00316 0.02300 0.00146 0.02449 2.11031 A13 2.10026 -0.00149 -0.01261 0.00662 -0.00624 2.09402 A14 2.08437 0.00278 0.02351 0.00029 0.02392 2.10829 A15 2.09850 -0.00129 -0.01091 -0.00690 -0.01769 2.08082 A16 2.11294 -0.00426 0.01396 -0.02462 -0.01112 2.10181 A17 2.07805 0.00241 -0.01006 0.01981 0.00998 2.08802 A18 2.09217 0.00185 -0.00390 0.00482 0.00114 2.09331 A19 1.94292 -0.00408 -0.08132 0.00232 -0.07951 1.86341 A20 1.84329 0.00028 -0.03588 0.02051 -0.01391 1.82938 A21 2.20567 -0.01645 0.00028 -0.16607 -0.16940 2.03627 A22 1.88790 0.00120 0.05497 0.03773 0.08800 1.97590 A23 1.67976 0.01136 0.05194 0.04024 0.07857 1.75833 A24 1.81731 0.00278 0.05272 0.02208 0.07386 1.89117 A25 1.82178 0.00223 -0.03124 0.03416 0.00333 1.82511 A26 2.09127 -0.00901 -0.00696 -0.07991 -0.08693 2.00434 A27 1.90567 -0.00150 0.04007 0.00779 0.04558 1.95126 A28 1.87054 0.00219 -0.02046 -0.04195 -0.06181 1.80873 A29 1.66300 -0.00056 0.03422 -0.01394 0.01855 1.68156 A30 1.87099 -0.00268 0.07480 -0.07916 -0.00036 1.87063 A31 2.11509 -0.00620 -0.16855 0.02687 -0.13996 1.97513 A32 1.67973 0.02348 0.13360 0.03947 0.17806 1.85779 A33 2.02412 0.00031 0.07628 -0.00490 0.08401 2.10813 A34 4.04896 -0.01617 -0.03560 -0.14556 -0.18331 3.86565 A35 3.91305 -0.00678 -0.03820 -0.04575 -0.08360 3.82945 A36 3.34273 0.02292 0.16782 0.02552 0.19661 3.53934 A37 4.06304 -0.00084 -0.00555 -0.01105 -0.01337 4.04967 A38 4.08689 -0.00014 0.06438 -0.05556 0.00881 4.09571 A39 2.10650 -0.01024 -0.18775 0.05562 -0.12975 1.97675 D1 0.01912 -0.00033 -0.02166 -0.01510 -0.03776 -0.01864 D2 2.99918 0.00040 -0.01958 0.02362 0.00358 3.00277 D3 3.05287 0.00030 -0.01185 -0.00091 -0.01298 3.03988 D4 -0.25026 0.00103 -0.00978 0.03781 0.02836 -0.22190 D5 -0.01172 0.00026 0.01616 0.00856 0.02519 0.01346 D6 3.12146 0.00067 0.01452 0.00934 0.02428 -3.13745 D7 -3.03642 -0.00067 0.00356 -0.00483 -0.00140 -3.03782 D8 0.09676 -0.00026 0.00192 -0.00405 -0.00231 0.09445 D9 -2.03131 -0.00118 -0.02869 -0.06105 -0.08833 -2.11965 D10 0.01367 -0.00169 -0.02884 -0.00301 -0.03262 -0.01895 D11 2.23382 -0.00085 -0.02328 0.00805 -0.01925 2.21457 D12 0.99390 0.00053 -0.01729 -0.04431 -0.05994 0.93396 D13 3.03889 0.00002 -0.01743 0.01373 -0.00423 3.03466 D14 -1.02415 0.00086 -0.01188 0.02478 0.00914 -1.01501 D15 -0.02205 0.00031 0.01185 0.01394 0.02594 0.00389 D16 3.10135 0.00097 0.01421 0.02034 0.03470 3.13606 D17 -2.98276 -0.00132 0.00788 -0.03059 -0.02236 -3.00512 D18 0.14064 -0.00067 0.01024 -0.02419 -0.01359 0.12704 D19 -1.64625 -0.00070 -0.01429 -0.07614 -0.09137 -1.73762 D20 0.35180 -0.00038 0.03895 -0.04535 -0.00596 0.34584 D21 2.54809 -0.00024 -0.02543 0.01021 -0.01477 2.53332 D22 1.32490 0.00107 -0.00943 -0.03443 -0.04522 1.27969 D23 -2.96023 0.00140 0.04381 -0.00364 0.04020 -2.92003 D24 -0.76394 0.00153 -0.02057 0.05192 0.03138 -0.73255 D25 0.01713 -0.00005 0.00377 -0.00514 -0.00115 0.01598 D26 -3.14127 0.00022 0.00117 0.00083 0.00212 -3.13916 D27 -3.10611 -0.00072 0.00140 -0.01179 -0.01009 -3.11620 D28 0.01866 -0.00045 -0.00120 -0.00583 -0.00682 0.01185 D29 -0.00957 -0.00018 -0.00956 -0.00199 -0.01144 -0.02100 D30 -3.14019 -0.00034 -0.00872 -0.00232 -0.01095 3.13204 D31 -3.13449 -0.00041 -0.00672 -0.00780 -0.01435 3.13434 D32 0.01807 -0.00057 -0.00588 -0.00813 -0.01386 0.00420 D33 0.00722 -0.00001 -0.00079 -0.00028 -0.00102 0.00620 D34 -3.12590 -0.00043 0.00089 -0.00114 -0.00015 -3.12604 D35 3.13775 0.00018 -0.00143 0.00009 -0.00124 3.13652 D36 0.00464 -0.00024 0.00025 -0.00076 -0.00037 0.00427 D37 0.17305 -0.00002 0.04896 -0.02716 0.02355 0.19661 D38 -2.00790 0.00791 0.19393 -0.02441 0.16840 -1.83950 D39 2.25484 -0.00403 -0.03650 0.00550 -0.03397 2.22087 D40 0.07389 0.00390 0.10848 0.00825 0.11087 0.18476 D41 -0.29064 -0.00069 -0.05056 0.03942 -0.01311 -0.30375 D42 1.69507 -0.00665 0.00839 -0.05750 -0.04810 1.64696 D43 -2.39714 0.00954 0.13718 -0.01621 0.11664 -2.28050 D44 1.64409 0.00290 0.01107 0.08369 0.09467 1.73876 D45 -2.65339 -0.00306 0.07003 -0.01323 0.05968 -2.59372 D46 -0.46241 0.01313 0.19882 0.02807 0.22442 -0.23799 Item Value Threshold Converged? Maximum Force 0.046421 0.000450 NO RMS Force 0.009617 0.000300 NO Maximum Displacement 0.532153 0.001800 NO RMS Displacement 0.092728 0.001200 NO Predicted change in Energy=-2.640634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.459010 -1.053685 0.200539 2 6 0 -2.079215 -1.023707 -0.038969 3 6 0 -1.407404 0.174261 -0.215575 4 6 0 -2.118001 1.384045 -0.149509 5 6 0 -3.492414 1.366609 0.112932 6 6 0 -4.157229 0.145047 0.283185 7 6 0 -4.097207 -2.411550 0.240621 8 6 0 -1.396292 -2.376194 0.080666 9 1 0 -0.329468 0.180529 -0.396506 10 1 0 -1.586646 2.325698 -0.291258 11 1 0 -4.060261 2.295063 0.177030 12 1 0 -5.233690 0.131631 0.473721 13 1 0 -4.856812 -2.419556 -0.519261 14 1 0 -0.914420 -2.437294 1.078228 15 16 0 -2.734108 -3.577790 -0.092866 16 1 0 -4.697338 -2.649823 1.133537 17 1 0 -0.564232 -2.536800 -0.619213 18 8 0 -2.898941 -4.048928 -1.438700 19 8 0 -2.594516 -4.501736 0.997350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400749 0.000000 3 C 2.426951 1.384791 0.000000 4 C 2.804170 2.410600 1.404596 0.000000 5 C 2.422110 2.780974 2.424228 1.399354 0.000000 6 C 1.389711 2.405807 2.794844 2.425034 1.401135 7 C 1.500899 2.465071 3.758933 4.298372 3.828389 8 C 2.453203 1.519842 2.567626 3.835784 4.289912 9 H 3.416692 2.153980 1.093033 2.169864 3.416218 10 H 3.894592 3.394818 2.160217 1.090477 2.171445 11 H 3.402377 3.871102 3.419004 2.170013 1.090222 12 H 2.151532 3.398289 3.888112 3.415330 2.165036 13 H 2.082682 3.145492 4.326492 4.701615 4.073855 14 H 3.026492 2.145486 2.955872 4.190296 4.695480 15 S 2.642476 2.637258 3.981594 5.000261 5.006443 16 H 2.225219 3.297514 4.540840 4.956943 4.315693 17 H 3.354305 2.218402 2.867702 4.243565 4.934257 18 O 3.460096 3.432661 4.642849 5.638181 5.664611 19 O 3.642982 3.665540 4.974472 6.015378 6.002157 6 7 8 9 10 6 C 0.000000 7 C 2.557655 0.000000 8 C 3.744388 2.705879 0.000000 9 H 3.887800 4.617430 2.811163 0.000000 10 H 3.419520 5.387702 4.720419 2.488640 0.000000 11 H 2.154818 4.707188 5.378351 4.326547 2.517737 12 H 1.093276 2.795299 4.601011 4.981072 4.324356 13 H 2.776783 1.074469 3.512406 5.222294 5.767444 14 H 4.220946 3.291259 1.109533 3.061047 5.001348 15 S 4.003274 1.824656 1.806571 4.472075 6.017242 16 H 2.970878 1.101922 3.475675 5.424963 6.038399 17 H 4.573428 3.638257 1.099067 2.736529 4.979636 18 O 4.705061 2.633813 2.713755 5.057338 6.608676 19 O 4.954260 2.683207 2.606527 5.384876 7.020696 11 12 13 14 15 11 H 0.000000 12 H 2.478992 0.000000 13 H 4.831868 2.763441 0.000000 14 H 5.753580 5.061709 4.253792 0.000000 15 S 6.026768 4.508740 2.455442 2.446110 0.000000 16 H 5.076680 2.908525 1.676364 3.789288 2.493885 17 H 6.016903 5.488066 4.295344 1.736041 2.463546 18 O 6.648720 5.156111 2.708040 3.587564 1.435414 19 O 7.001272 5.357940 3.428347 2.662928 1.435873 16 17 18 19 16 H 0.000000 17 H 4.490821 0.000000 18 O 3.436296 2.899820 0.000000 19 O 2.805350 3.255197 2.496408 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703861 -0.706034 -0.109016 2 6 0 0.710875 0.693448 -0.049859 3 6 0 1.896427 1.401311 0.055220 4 6 0 3.116838 0.707354 0.098940 5 6 0 3.122658 -0.689559 0.016527 6 6 0 1.913318 -1.390036 -0.083497 7 6 0 -0.644219 -1.365443 -0.085361 8 6 0 -0.648830 1.333698 -0.276137 9 1 0 1.884858 2.493557 0.095065 10 1 0 4.048639 1.267398 0.184016 11 1 0 4.059795 -1.246175 0.039711 12 1 0 1.917875 -2.482175 -0.133156 13 1 0 -0.653961 -2.020440 0.766325 14 1 0 -0.700503 1.681501 -1.328480 15 16 0 -1.834438 0.010725 0.052155 16 1 0 -0.859737 -2.079691 -0.896307 17 1 0 -0.832199 2.246630 0.307712 18 8 0 -2.324885 0.013879 1.401178 19 8 0 -2.742531 -0.006459 -1.059962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5242146 0.6706132 0.5977879 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 340.5749116122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998596 0.052581 -0.006195 0.001484 Ang= 6.07 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) = -0.939143848495E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011815542 -0.008499613 0.001779600 2 6 0.020435741 -0.025540043 0.008039103 3 6 0.006550871 0.008394035 -0.001818427 4 6 -0.001543184 -0.001778813 0.000620544 5 6 0.003141214 0.000151574 -0.001075752 6 6 -0.009691059 0.003325369 0.000828222 7 6 0.019009640 -0.000298534 0.002367475 8 6 -0.013841521 0.006743572 -0.008355449 9 1 -0.001998589 0.000368950 0.000068210 10 1 -0.001588710 -0.000686835 0.000067404 11 1 0.001503735 -0.000135659 0.000064235 12 1 0.001596393 0.000797158 -0.000046925 13 1 -0.012638081 -0.006137975 -0.015408490 14 1 -0.000302994 -0.002137257 0.000084990 15 16 -0.006229179 0.032602777 0.012299606 16 1 0.006466465 0.001872125 0.004497935 17 1 -0.001269809 0.001956576 -0.002687190 18 8 0.003743802 -0.003195433 -0.005096434 19 8 -0.001529192 -0.007801977 0.003771343 ------------------------------------------------------------------- Cartesian Forces: Max 0.032602777 RMS 0.008557108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019877462 RMS 0.004341263 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.54D-02 DEPred=-2.64D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 4.6550D+00 1.9936D+00 Trust test= 9.62D-01 RLast= 6.65D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01613 0.01663 0.01806 0.02086 0.02126 Eigenvalues --- 0.02134 0.02178 0.02186 0.02239 0.02301 Eigenvalues --- 0.02708 0.02906 0.03531 0.04472 0.05195 Eigenvalues --- 0.06808 0.08133 0.09029 0.09695 0.12289 Eigenvalues --- 0.13685 0.14951 0.15993 0.15999 0.16002 Eigenvalues --- 0.16076 0.19039 0.21475 0.21999 0.22444 Eigenvalues --- 0.23026 0.24553 0.26012 0.29048 0.32345 Eigenvalues --- 0.33627 0.33656 0.33805 0.33889 0.35037 Eigenvalues --- 0.40053 0.41810 0.43289 0.44589 0.47004 Eigenvalues --- 0.47830 0.50589 0.53906 0.59372 0.66766 Eigenvalues --- 1.10449 RFO step: Lambda=-6.88844210D-03 EMin= 1.61283513D-02 Quartic linear search produced a step of 0.10263. Iteration 1 RMS(Cart)= 0.03401521 RMS(Int)= 0.00107599 Iteration 2 RMS(Cart)= 0.00108018 RMS(Int)= 0.00037725 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00037724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64703 0.01270 -0.00678 0.04231 0.03529 2.68232 R2 2.62617 0.00555 -0.00343 0.01107 0.00762 2.63379 R3 2.83629 -0.00818 0.00036 -0.00504 -0.00491 2.83138 R4 2.61688 0.00720 -0.00071 0.01082 0.01016 2.62703 R5 2.87208 -0.01897 -0.00829 -0.02619 -0.03450 2.83759 R6 2.65430 -0.00076 0.00080 -0.00091 -0.00009 2.65422 R7 2.06553 -0.00198 0.00126 -0.00521 -0.00394 2.06159 R8 2.64440 -0.00118 0.00316 -0.00743 -0.00430 2.64010 R9 2.06070 -0.00138 -0.00087 -0.00222 -0.00309 2.05762 R10 2.64776 0.00142 0.00026 0.00264 0.00285 2.65061 R11 2.06022 -0.00089 -0.00094 -0.00151 -0.00246 2.05776 R12 2.06599 -0.00159 0.00158 -0.00385 -0.00228 2.06372 R13 2.03045 0.01988 -0.00852 0.03870 0.03018 2.06063 R14 3.44810 -0.01581 -0.01193 -0.04986 -0.06167 3.38643 R15 2.08233 -0.00028 0.00493 -0.01491 -0.00998 2.07235 R16 2.09671 0.00006 0.00793 0.01870 0.02663 2.12334 R17 3.41392 -0.01131 -0.01191 -0.03770 -0.04933 3.36460 R18 2.07694 0.00046 0.00069 -0.01667 -0.01598 2.06095 R19 2.71254 0.00540 -0.00478 0.00973 0.00496 2.71750 R20 2.71341 0.00774 -0.00453 0.02037 0.01584 2.72925 A1 2.07900 0.00152 0.00258 0.00289 0.00555 2.08456 A2 2.02949 -0.00435 -0.00162 -0.00525 -0.00767 2.02182 A3 2.17141 0.00286 -0.00073 0.00472 0.00418 2.17560 A4 2.11554 -0.00298 0.00150 -0.01093 -0.00968 2.10586 A5 1.99337 0.00032 0.00075 0.01068 0.01050 2.00388 A6 2.16745 0.00284 -0.00165 0.00571 0.00384 2.17130 A7 2.08710 -0.00190 -0.00156 -0.00221 -0.00373 2.08337 A8 2.09961 0.00136 0.00170 0.00274 0.00440 2.10401 A9 2.09644 0.00055 -0.00013 -0.00047 -0.00064 2.09580 A10 2.08861 0.00402 -0.00074 0.01098 0.01021 2.09882 A11 2.08418 -0.00096 -0.00177 -0.00099 -0.00275 2.08143 A12 2.11031 -0.00306 0.00251 -0.00993 -0.00741 2.10290 A13 2.09402 0.00324 -0.00064 0.00735 0.00662 2.10064 A14 2.10829 -0.00283 0.00245 -0.00869 -0.00619 2.10210 A15 2.08082 -0.00042 -0.00182 0.00136 -0.00041 2.08040 A16 2.10181 -0.00391 -0.00114 -0.00842 -0.00965 2.09216 A17 2.08802 0.00275 0.00102 0.00887 0.00994 2.09796 A18 2.09331 0.00116 0.00012 -0.00042 -0.00026 2.09305 A19 1.86341 0.00449 -0.00816 0.03666 0.02859 1.89201 A20 1.82938 -0.00005 -0.00143 -0.01534 -0.01665 1.81274 A21 2.03627 -0.00412 -0.01739 -0.00799 -0.02570 2.01057 A22 1.97590 -0.00369 0.00903 0.00928 0.01824 1.99414 A23 1.75833 0.00354 0.00806 0.00973 0.01665 1.77498 A24 1.89117 0.00045 0.00758 0.00176 0.00937 1.90054 A25 1.82511 0.00039 0.00034 -0.01309 -0.01291 1.81219 A26 2.00434 -0.00280 -0.00892 0.02458 0.01573 2.02007 A27 1.95126 -0.00219 0.00468 -0.00189 0.00279 1.95404 A28 1.80873 0.00216 -0.00634 -0.01056 -0.01695 1.79178 A29 1.68156 0.00455 0.00190 0.04034 0.04225 1.72381 A30 1.87063 0.00151 -0.00004 0.04556 0.04732 1.91796 A31 1.97513 -0.00357 -0.01436 -0.05749 -0.07255 1.90258 A32 1.85779 0.00228 0.01827 0.02958 0.04825 1.90604 A33 2.10813 -0.00237 0.00862 -0.02048 -0.01053 2.09760 A34 3.86565 -0.00416 -0.01881 -0.02333 -0.04234 3.82331 A35 3.82945 -0.00241 -0.00858 0.01149 0.00282 3.83226 A36 3.53934 0.00683 0.02018 0.06992 0.09050 3.62984 A37 4.04967 0.00309 -0.00137 0.05268 0.05182 4.10149 A38 4.09571 -0.00075 0.00090 -0.00584 -0.00467 4.09103 A39 1.97675 0.00126 -0.01332 -0.00482 -0.01762 1.95913 D1 -0.01864 -0.00063 -0.00388 -0.02377 -0.02748 -0.04612 D2 3.00277 0.00110 0.00037 0.02464 0.02525 3.02802 D3 3.03988 -0.00010 -0.00133 0.00625 0.00522 3.04510 D4 -0.22190 0.00163 0.00291 0.05466 0.05795 -0.16394 D5 0.01346 0.00026 0.00258 0.01387 0.01640 0.02986 D6 -3.13745 0.00034 0.00249 0.01841 0.02097 -3.11648 D7 -3.03782 0.00005 -0.00014 -0.01825 -0.01880 -3.05662 D8 0.09445 0.00013 -0.00024 -0.01371 -0.01422 0.08023 D9 -2.11965 0.00180 -0.00907 -0.04793 -0.05676 -2.17641 D10 -0.01895 -0.00030 -0.00335 -0.02728 -0.03036 -0.04931 D11 2.21457 -0.00339 -0.00198 -0.07996 -0.08219 2.13239 D12 0.93396 0.00226 -0.00615 -0.01627 -0.02211 0.91185 D13 3.03466 0.00016 -0.00043 0.00438 0.00429 3.03896 D14 -1.01501 -0.00292 0.00094 -0.04830 -0.04753 -1.06253 D15 0.00389 0.00062 0.00266 0.01914 0.02148 0.02537 D16 3.13606 0.00076 0.00356 0.02738 0.03075 -3.11638 D17 -3.00512 -0.00104 -0.00229 -0.03445 -0.03688 -3.04200 D18 0.12704 -0.00091 -0.00140 -0.02621 -0.02761 0.09944 D19 -1.73762 -0.00056 -0.00938 -0.04895 -0.05854 -1.79616 D20 0.34584 -0.00267 -0.00061 -0.05719 -0.05765 0.28820 D21 2.53332 -0.00192 -0.00152 -0.05135 -0.05298 2.48035 D22 1.27969 0.00076 -0.00464 -0.00018 -0.00459 1.27509 D23 -2.92003 -0.00135 0.00413 -0.00842 -0.00370 -2.92373 D24 -0.73255 -0.00061 0.00322 -0.00258 0.00097 -0.73158 D25 0.01598 -0.00024 -0.00012 -0.00452 -0.00467 0.01131 D26 -3.13916 -0.00007 0.00022 0.00062 0.00086 -3.13829 D27 -3.11620 -0.00038 -0.00104 -0.01276 -0.01392 -3.13012 D28 0.01185 -0.00021 -0.00070 -0.00762 -0.00839 0.00346 D29 -0.02100 -0.00020 -0.00117 -0.00526 -0.00638 -0.02739 D30 3.13204 -0.00017 -0.00112 -0.00723 -0.00835 3.12369 D31 3.13434 -0.00038 -0.00147 -0.01056 -0.01202 3.12232 D32 0.00420 -0.00036 -0.00142 -0.01252 -0.01399 -0.00979 D33 0.00620 0.00012 -0.00010 0.00030 0.00016 0.00636 D34 -3.12604 0.00003 -0.00002 -0.00430 -0.00445 -3.13050 D35 3.13652 0.00008 -0.00013 0.00217 0.00207 3.13859 D36 0.00427 -0.00001 -0.00004 -0.00244 -0.00255 0.00173 D37 0.19661 -0.00127 0.00242 -0.00372 -0.00101 0.19559 D38 -1.83950 0.00034 0.01728 0.02962 0.04591 -1.79359 D39 2.22087 0.00223 -0.00349 0.03561 0.03240 2.25327 D40 0.18476 0.00384 0.01138 0.06894 0.07932 0.26408 D41 -0.30375 0.00100 -0.00135 0.02916 0.02791 -0.27584 D42 1.64696 0.00396 -0.00494 0.08413 0.07840 1.72536 D43 -2.28050 -0.00026 0.01197 0.03398 0.04553 -2.23496 D44 1.73876 0.00068 0.00972 0.02270 0.03286 1.77162 D45 -2.59372 0.00364 0.00612 0.07766 0.08335 -2.51036 D46 -0.23799 -0.00058 0.02303 0.02752 0.05048 -0.18751 Item Value Threshold Converged? Maximum Force 0.019877 0.000450 NO RMS Force 0.004341 0.000300 NO Maximum Displacement 0.171870 0.001800 NO RMS Displacement 0.034239 0.001200 NO Predicted change in Energy=-4.115030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.472273 -1.058916 0.189595 2 6 0 -2.068700 -1.035726 -0.020661 3 6 0 -1.398704 0.168985 -0.200492 4 6 0 -2.119172 1.373258 -0.142066 5 6 0 -3.493620 1.359799 0.108017 6 6 0 -4.172731 0.143310 0.270416 7 6 0 -4.102430 -2.417245 0.242106 8 6 0 -1.396919 -2.376129 0.061760 9 1 0 -0.323624 0.183392 -0.385312 10 1 0 -1.593115 2.315624 -0.286256 11 1 0 -4.052184 2.292460 0.170480 12 1 0 -5.249032 0.140718 0.455317 13 1 0 -4.900771 -2.455300 -0.499691 14 1 0 -0.874557 -2.460965 1.052957 15 16 0 -2.740477 -3.535281 -0.084119 16 1 0 -4.646953 -2.643882 1.166636 17 1 0 -0.588028 -2.545117 -0.649976 18 8 0 -2.807992 -4.005706 -1.441356 19 8 0 -2.675924 -4.477460 1.008591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419424 0.000000 3 C 2.441230 1.390166 0.000000 4 C 2.802919 2.412569 1.404550 0.000000 5 C 2.420185 2.790250 2.429381 1.397079 0.000000 6 C 1.393744 2.429361 2.813830 2.428995 1.402644 7 C 1.498303 2.472590 3.767575 4.295209 3.828145 8 C 2.461400 1.501587 2.558591 3.823755 4.284327 9 H 3.433343 2.159748 1.090946 2.167705 3.417043 10 H 3.891683 3.395330 2.157130 1.088843 2.163555 11 H 3.401233 3.879119 3.418731 2.163135 1.088922 12 H 2.160232 3.424192 3.905882 3.416438 2.165237 13 H 2.113198 3.203948 4.386441 4.745845 4.111491 14 H 3.075592 2.147078 2.960152 4.204571 4.727647 15 S 2.596696 2.589033 3.941509 4.948044 4.956406 16 H 2.201498 3.262396 4.509144 4.923392 4.298873 17 H 3.351499 2.206058 2.868028 4.237457 4.925992 18 O 3.432905 3.374271 4.577541 5.576368 5.626659 19 O 3.604354 3.643298 4.968162 5.988730 5.962655 6 7 8 9 10 6 C 0.000000 7 C 2.561677 0.000000 8 C 3.754497 2.711828 0.000000 9 H 3.904768 4.629940 2.811225 0.000000 10 H 3.418076 5.382925 4.708732 2.483512 0.000000 11 H 2.154846 4.710517 5.371962 4.319634 2.501233 12 H 1.092072 2.811286 4.618245 4.996812 4.318087 13 H 2.806400 1.090439 3.549433 5.284510 5.809290 14 H 4.274643 3.328447 1.123624 3.060191 5.012546 15 S 3.963468 1.792023 1.780467 4.445270 5.965768 16 H 2.965895 1.096642 3.443133 5.393811 6.002792 17 H 4.574370 3.628111 1.090610 2.754037 4.976876 18 O 4.691163 2.651947 2.627928 4.983558 6.539831 19 O 4.912927 2.620478 2.635894 5.403687 6.999650 11 12 13 14 15 11 H 0.000000 12 H 2.478623 0.000000 13 H 4.869338 2.787944 0.000000 14 H 5.785424 5.124643 4.315223 0.000000 15 S 5.978960 4.482947 2.450700 2.434904 0.000000 16 H 5.070852 2.936404 1.696064 3.778539 2.448189 17 H 6.006304 5.491844 4.316295 1.728919 2.435910 18 O 6.619133 5.171932 2.769516 3.513686 1.438037 19 O 6.959047 5.315502 3.363627 2.704283 1.444258 16 17 18 19 16 H 0.000000 17 H 4.448000 0.000000 18 O 3.469577 2.772696 0.000000 19 O 2.696654 3.293039 2.498445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688282 -0.718700 -0.079480 2 6 0 0.689179 0.700712 -0.085245 3 6 0 1.881854 1.409167 0.005208 4 6 0 3.096607 0.707263 0.072036 5 6 0 3.105621 -0.689272 0.034124 6 6 0 1.901042 -1.404268 -0.037858 7 6 0 -0.660377 -1.370833 -0.052067 8 6 0 -0.658962 1.330927 -0.285521 9 1 0 1.878839 2.499943 0.024245 10 1 0 4.029479 1.263916 0.145971 11 1 0 4.046656 -1.236072 0.068958 12 1 0 1.915886 -2.496077 -0.056642 13 1 0 -0.698278 -2.047512 0.802174 14 1 0 -0.736517 1.694992 -1.345697 15 16 0 -1.801597 0.007112 0.049087 16 1 0 -0.866058 -2.053187 -0.885561 17 1 0 -0.849354 2.235928 0.292540 18 8 0 -2.290748 0.139486 1.394879 19 8 0 -2.728575 -0.110199 -1.052200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5108242 0.6819929 0.6050623 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 341.2154958334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.018951 -0.000834 -0.000006 Ang= 2.17 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) = -0.982559536927E-01 A.U. after 17 cycles NFock= 16 Conv=0.20D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022560 0.000047295 0.001246179 2 6 0.004897465 -0.008044825 0.003881368 3 6 0.000794503 0.002473371 -0.000438791 4 6 -0.000982762 -0.001514825 0.000422163 5 6 0.001977739 -0.000728165 -0.000583462 6 6 -0.002814849 -0.001540866 -0.000060137 7 6 0.011923723 0.007376976 -0.004223133 8 6 -0.007156640 0.005331878 0.009887117 9 1 -0.001221000 -0.000126659 0.000497178 10 1 -0.000628689 0.000348123 0.000053934 11 1 0.000624850 0.000465336 -0.000014132 12 1 0.001557620 -0.000024345 -0.000444976 13 1 -0.006754599 -0.004552815 -0.008707535 14 1 -0.002170264 -0.000774127 -0.004128233 15 16 -0.003711427 0.005965656 0.007316595 16 1 0.001800926 0.000628257 0.006424559 17 1 0.002565891 0.001598517 -0.006790955 18 8 -0.001108456 -0.003731039 -0.004783724 19 8 0.001428527 -0.003197743 0.000445986 ------------------------------------------------------------------- Cartesian Forces: Max 0.011923723 RMS 0.004076591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011027616 RMS 0.002265880 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -4.34D-03 DEPred=-4.12D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 4.6550D+00 9.6043D-01 Trust test= 1.06D+00 RLast= 3.20D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01505 0.01616 0.01772 0.02085 0.02126 Eigenvalues --- 0.02133 0.02183 0.02187 0.02238 0.02296 Eigenvalues --- 0.02690 0.02934 0.04031 0.04758 0.05431 Eigenvalues --- 0.06668 0.08183 0.09300 0.09507 0.12041 Eigenvalues --- 0.13730 0.15990 0.16000 0.16000 0.16024 Eigenvalues --- 0.16602 0.18700 0.21450 0.21998 0.22393 Eigenvalues --- 0.22988 0.24551 0.25423 0.29910 0.31541 Eigenvalues --- 0.33214 0.33634 0.33658 0.33805 0.34330 Eigenvalues --- 0.36125 0.40643 0.41934 0.44231 0.46606 Eigenvalues --- 0.47813 0.50409 0.53636 0.59520 0.64922 Eigenvalues --- 1.10881 RFO step: Lambda=-4.18041125D-03 EMin= 1.50533361D-02 Quartic linear search produced a step of 0.17516. Iteration 1 RMS(Cart)= 0.04177349 RMS(Int)= 0.00123008 Iteration 2 RMS(Cart)= 0.00131492 RMS(Int)= 0.00035270 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00035270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68232 -0.00089 0.00618 -0.01041 -0.00432 2.67800 R2 2.63379 -0.00138 0.00133 -0.00686 -0.00553 2.62827 R3 2.83138 -0.00401 -0.00086 -0.00666 -0.00750 2.82389 R4 2.62703 0.00099 0.00178 0.00285 0.00466 2.63170 R5 2.83759 -0.00709 -0.00604 -0.03981 -0.04594 2.79165 R6 2.65422 -0.00110 -0.00002 -0.00337 -0.00339 2.65083 R7 2.06159 -0.00129 -0.00069 -0.00528 -0.00597 2.05561 R8 2.64010 -0.00195 -0.00075 0.00094 0.00015 2.64025 R9 2.05762 -0.00001 -0.00054 -0.00131 -0.00185 2.05577 R10 2.65061 0.00008 0.00050 -0.00089 -0.00043 2.65019 R11 2.05776 0.00008 -0.00043 -0.00106 -0.00149 2.05628 R12 2.06372 -0.00161 -0.00040 -0.00611 -0.00651 2.05720 R13 2.06063 0.01103 0.00529 0.03589 0.04117 2.10180 R14 3.38643 -0.00425 -0.01080 -0.01970 -0.03031 3.35613 R15 2.07235 0.00439 -0.00175 0.02275 0.02101 2.09336 R16 2.12334 -0.00459 0.00466 -0.01071 -0.00605 2.11729 R17 3.36460 -0.00063 -0.00864 -0.02035 -0.02902 3.33558 R18 2.06095 0.00609 -0.00280 0.02616 0.02336 2.08431 R19 2.71750 0.00579 0.00087 0.00784 0.00871 2.72621 R20 2.72925 0.00249 0.00278 0.00913 0.01190 2.74115 A1 2.08456 0.00170 0.00097 0.01551 0.01662 2.10118 A2 2.02182 -0.00192 -0.00134 -0.02011 -0.02196 1.99986 A3 2.17560 0.00022 0.00073 0.00544 0.00619 2.18179 A4 2.10586 -0.00115 -0.00170 -0.00442 -0.00632 2.09954 A5 2.00388 0.00005 0.00184 -0.00319 -0.00235 2.00153 A6 2.17130 0.00117 0.00067 0.01041 0.01072 2.18202 A7 2.08337 -0.00036 -0.00065 -0.00518 -0.00579 2.07759 A8 2.10401 0.00005 0.00077 0.00262 0.00336 2.10737 A9 2.09580 0.00031 -0.00011 0.00257 0.00242 2.09823 A10 2.09882 0.00064 0.00179 0.00375 0.00551 2.10434 A11 2.08143 0.00042 -0.00048 0.00248 0.00199 2.08342 A12 2.10290 -0.00106 -0.00130 -0.00618 -0.00748 2.09542 A13 2.10064 0.00053 0.00116 0.00261 0.00371 2.10436 A14 2.10210 -0.00105 -0.00108 -0.00579 -0.00685 2.09525 A15 2.08040 0.00053 -0.00007 0.00321 0.00316 2.08356 A16 2.09216 -0.00135 -0.00169 -0.01234 -0.01405 2.07811 A17 2.09796 0.00065 0.00174 0.00748 0.00923 2.10719 A18 2.09305 0.00070 -0.00005 0.00487 0.00483 2.09788 A19 1.89201 0.00294 0.00501 0.03488 0.04004 1.93205 A20 1.81274 0.00318 -0.00292 0.03142 0.02794 1.84067 A21 2.01057 -0.00438 -0.00450 -0.07299 -0.07697 1.93360 A22 1.99414 -0.00373 0.00320 -0.01692 -0.01477 1.97937 A23 1.77498 0.00272 0.00292 0.03232 0.03623 1.81121 A24 1.90054 0.00003 0.00164 0.01354 0.01455 1.91509 A25 1.81219 0.00251 -0.00226 0.04013 0.03730 1.84949 A26 2.02007 -0.00444 0.00276 -0.04461 -0.04162 1.97845 A27 1.95404 -0.00162 0.00049 0.01036 0.00965 1.96369 A28 1.79178 0.00247 -0.00297 -0.01057 -0.01374 1.77804 A29 1.72381 -0.00318 0.00740 -0.03232 -0.02501 1.69879 A30 1.91796 -0.00085 0.00829 -0.03941 -0.03031 1.88764 A31 1.90258 0.00237 -0.01271 0.04443 0.03141 1.93399 A32 1.90604 0.00093 0.00845 -0.00778 0.00086 1.90689 A33 2.09760 -0.00290 -0.00185 -0.03602 -0.03742 2.06017 A34 3.82331 -0.00120 -0.00742 -0.04157 -0.04903 3.77427 A35 3.83226 -0.00193 0.00049 -0.00448 -0.00432 3.82795 A36 3.62984 -0.00225 0.01585 -0.04010 -0.02416 3.60569 A37 4.10149 0.00167 0.00908 0.03657 0.04540 4.14689 A38 4.09103 -0.00006 -0.00082 0.00894 0.00788 4.09891 A39 1.95913 0.00281 -0.00309 0.06206 0.05918 2.01830 D1 -0.04612 0.00001 -0.00481 -0.00487 -0.00989 -0.05601 D2 3.02802 0.00110 0.00442 0.03938 0.04318 3.07119 D3 3.04510 0.00021 0.00091 0.01272 0.01323 3.05833 D4 -0.16394 0.00130 0.01015 0.05698 0.06629 -0.09765 D5 0.02986 -0.00012 0.00287 -0.00043 0.00260 0.03246 D6 -3.11648 -0.00005 0.00367 0.00265 0.00645 -3.11002 D7 -3.05662 -0.00028 -0.00329 -0.01895 -0.02226 -3.07888 D8 0.08023 -0.00021 -0.00249 -0.01586 -0.01840 0.06182 D9 -2.17641 0.00101 -0.00994 -0.03838 -0.04903 -2.22544 D10 -0.04931 -0.00014 -0.00532 -0.02362 -0.02873 -0.07804 D11 2.13239 -0.00181 -0.01440 -0.06019 -0.07413 2.05825 D12 0.91185 0.00127 -0.00387 -0.01948 -0.02440 0.88745 D13 3.03896 0.00011 0.00075 -0.00472 -0.00410 3.03485 D14 -1.06253 -0.00156 -0.00833 -0.04129 -0.04950 -1.11204 D15 0.02537 0.00015 0.00376 0.00918 0.01297 0.03834 D16 -3.11638 0.00016 0.00539 0.01028 0.01566 -3.10072 D17 -3.04200 -0.00099 -0.00646 -0.03890 -0.04529 -3.08729 D18 0.09944 -0.00098 -0.00484 -0.03779 -0.04260 0.05684 D19 -1.79616 -0.00114 -0.01025 -0.09360 -0.10440 -1.90057 D20 0.28820 -0.00167 -0.01010 -0.05381 -0.06448 0.22372 D21 2.48035 -0.00161 -0.00928 -0.06275 -0.07236 2.40799 D22 1.27509 -0.00011 -0.00080 -0.04813 -0.04923 1.22586 D23 -2.92373 -0.00064 -0.00065 -0.00835 -0.00931 -2.93304 D24 -0.73158 -0.00058 0.00017 -0.01728 -0.01719 -0.74877 D25 0.01131 -0.00026 -0.00082 -0.00893 -0.00978 0.00153 D26 -3.13829 -0.00006 0.00015 -0.00177 -0.00163 -3.13992 D27 -3.13012 -0.00026 -0.00244 -0.01003 -0.01246 3.14060 D28 0.00346 -0.00007 -0.00147 -0.00287 -0.00431 -0.00085 D29 -0.02739 0.00012 -0.00112 0.00374 0.00258 -0.02481 D30 3.12369 0.00008 -0.00146 0.00009 -0.00137 3.12232 D31 3.12232 -0.00008 -0.00211 -0.00355 -0.00567 3.11664 D32 -0.00979 -0.00012 -0.00245 -0.00720 -0.00962 -0.01941 D33 0.00636 0.00008 0.00003 0.00108 0.00112 0.00748 D34 -3.13050 0.00001 -0.00078 -0.00200 -0.00273 -3.13323 D35 3.13859 0.00011 0.00036 0.00463 0.00499 -3.13961 D36 0.00173 0.00005 -0.00045 0.00155 0.00114 0.00287 D37 0.19559 -0.00130 -0.00018 -0.01339 -0.01293 0.18266 D38 -1.79359 -0.00219 0.00804 -0.03485 -0.02706 -1.82065 D39 2.25327 0.00236 0.00567 0.04028 0.04631 2.29957 D40 0.26408 0.00148 0.01389 0.01882 0.03218 0.29626 D41 -0.27584 0.00173 0.00489 0.03765 0.04261 -0.23323 D42 1.72536 0.00013 0.01373 -0.00597 0.00739 1.73275 D43 -2.23496 -0.00108 0.00798 -0.02441 -0.01657 -2.25153 D44 1.77162 0.00244 0.00576 0.08199 0.08795 1.85958 D45 -2.51036 0.00084 0.01460 0.03837 0.05273 -2.45763 D46 -0.18751 -0.00037 0.00884 0.01993 0.02878 -0.15873 Item Value Threshold Converged? Maximum Force 0.011028 0.000450 NO RMS Force 0.002266 0.000300 NO Maximum Displacement 0.132153 0.001800 NO RMS Displacement 0.041995 0.001200 NO Predicted change in Energy=-2.391281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.475219 -1.047722 0.174653 2 6 0 -2.067633 -1.036421 0.010808 3 6 0 -1.389670 0.168288 -0.157925 4 6 0 -2.114056 1.368819 -0.116497 5 6 0 -3.495421 1.358369 0.092736 6 6 0 -4.186077 0.146168 0.235358 7 6 0 -4.083359 -2.411462 0.233129 8 6 0 -1.430636 -2.368528 0.056303 9 1 0 -0.314448 0.183009 -0.322105 10 1 0 -1.590170 2.312948 -0.249222 11 1 0 -4.046269 2.295519 0.141252 12 1 0 -5.263605 0.144810 0.390391 13 1 0 -4.912830 -2.503855 -0.502051 14 1 0 -0.847692 -2.476690 1.007000 15 16 0 -2.745262 -3.539893 -0.067308 16 1 0 -4.577020 -2.580208 1.210346 17 1 0 -0.646570 -2.504617 -0.707412 18 8 0 -2.867398 -4.032621 -1.417690 19 8 0 -2.623870 -4.510094 1.004182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417135 0.000000 3 C 2.436966 1.392634 0.000000 4 C 2.788763 2.409054 1.402757 0.000000 5 C 2.407569 2.789320 2.431730 1.397160 0.000000 6 C 1.390819 2.436543 2.824014 2.431450 1.402419 7 C 1.494337 2.450167 3.750200 4.276788 3.817985 8 C 2.436977 1.477276 2.546176 3.803247 4.260801 9 H 3.428111 2.161365 1.087784 2.164950 3.416454 10 H 3.876491 3.393207 2.155945 1.087866 2.158271 11 H 3.391824 3.877349 3.416451 2.158392 1.088135 12 H 2.160324 3.428357 3.912618 3.416840 2.165133 13 H 2.155221 3.242149 4.435249 4.793682 4.156873 14 H 3.104618 2.134252 2.940527 4.201650 4.749107 15 S 2.608123 2.594737 3.949234 4.949373 4.957956 16 H 2.152937 3.181068 4.425562 4.839578 4.234536 17 H 3.301794 2.165839 2.828172 4.184041 4.866092 18 O 3.437241 3.414300 4.627994 5.606798 5.633700 19 O 3.660728 3.655489 4.976043 6.006450 6.002432 6 7 8 9 10 6 C 0.000000 7 C 2.559693 0.000000 8 C 3.734731 2.658956 0.000000 9 H 3.911731 4.609150 2.810590 0.000000 10 H 3.415916 5.363646 4.694147 2.483832 0.000000 11 H 2.155948 4.708024 5.348092 4.313223 2.487005 12 H 1.088625 2.819972 4.595665 5.000327 4.313242 13 H 2.845094 1.112227 3.529270 5.328859 5.857096 14 H 4.315047 3.327562 1.120423 3.020740 5.006995 15 S 3.969207 1.775985 1.765111 4.453514 5.968507 16 H 2.921740 1.107758 3.358029 5.305969 5.915622 17 H 4.521459 3.564382 1.102969 2.735343 4.930441 18 O 4.683349 2.613794 2.646912 5.048703 6.577452 19 O 4.971152 2.669997 2.628419 5.396081 7.013805 11 12 13 14 15 11 H 0.000000 12 H 2.483853 0.000000 13 H 4.919223 2.816899 0.000000 14 H 5.809853 5.172307 4.336280 0.000000 15 S 5.982320 4.486489 2.441460 2.425966 0.000000 16 H 5.019698 2.927362 1.746682 3.736303 2.430789 17 H 5.943020 5.435224 4.271200 1.726395 2.426116 18 O 6.623096 5.144113 2.712805 3.518417 1.442647 19 O 7.006014 5.386378 3.396037 2.699917 1.450556 16 17 18 19 16 H 0.000000 17 H 4.374009 0.000000 18 O 3.455269 2.787718 0.000000 19 O 2.753499 3.295635 2.480473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703059 -0.713509 -0.087048 2 6 0 0.693555 0.703592 -0.084833 3 6 0 1.886794 1.413958 0.020000 4 6 0 3.097225 0.707249 0.076100 5 6 0 3.107856 -0.688966 0.025814 6 6 0 1.906935 -1.409073 -0.051723 7 6 0 -0.651617 -1.344278 -0.092253 8 6 0 -0.646084 1.311654 -0.218901 9 1 0 1.885087 2.500985 0.060530 10 1 0 4.032456 1.256633 0.159592 11 1 0 4.052763 -1.227955 0.051868 12 1 0 1.921908 -2.497154 -0.082741 13 1 0 -0.743146 -2.085816 0.731635 14 1 0 -0.748865 1.780795 -1.231171 15 16 0 -1.801604 0.002653 0.039760 16 1 0 -0.800416 -1.948523 -1.008701 17 1 0 -0.802961 2.175577 0.448608 18 8 0 -2.311161 0.028014 1.389181 19 8 0 -2.758527 -0.013107 -1.050270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5441406 0.6781942 0.6029935 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 341.3563952230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019671 0.000182 0.000025 Ang= -2.25 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) = -0.998545389611E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001853236 -0.003257512 -0.001067741 2 6 -0.001753676 0.007043594 -0.000568173 3 6 -0.000793029 0.001212879 0.000636487 4 6 -0.001165134 -0.000336867 0.000022897 5 6 0.001383565 0.000178205 -0.000014681 6 6 -0.000631897 0.001048725 -0.000155914 7 6 -0.004085071 0.004007599 0.004011029 8 6 0.012784741 -0.004894567 0.004515032 9 1 0.000160762 -0.000142598 0.000498021 10 1 0.000121779 0.000834275 0.000075519 11 1 -0.000086626 0.000710453 -0.000133219 12 1 0.000144326 -0.000181589 -0.000489783 13 1 0.001650492 -0.001468409 0.000085660 14 1 -0.001700200 -0.001318817 -0.001585353 15 16 -0.004859163 -0.004390833 0.001312267 16 1 -0.000610412 -0.001342221 0.000725448 17 1 0.000881643 0.000026948 -0.004003205 18 8 0.001741058 -0.001570132 -0.003533604 19 8 -0.001329923 0.003840869 -0.000330687 ------------------------------------------------------------------- Cartesian Forces: Max 0.012784741 RMS 0.002793687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009320936 RMS 0.001627192 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -1.60D-03 DEPred=-2.39D-03 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 4.6550D+00 9.4447D-01 Trust test= 6.69D-01 RLast= 3.15D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01276 0.01617 0.01785 0.02085 0.02126 Eigenvalues --- 0.02133 0.02180 0.02188 0.02238 0.02286 Eigenvalues --- 0.02678 0.02969 0.04137 0.04959 0.05870 Eigenvalues --- 0.07121 0.08274 0.09245 0.09761 0.11813 Eigenvalues --- 0.14081 0.15948 0.16000 0.16001 0.16033 Eigenvalues --- 0.16773 0.19058 0.21586 0.21998 0.22744 Eigenvalues --- 0.23142 0.24438 0.26202 0.29620 0.30324 Eigenvalues --- 0.33600 0.33656 0.33804 0.33857 0.35447 Eigenvalues --- 0.37162 0.40804 0.41960 0.44366 0.46551 Eigenvalues --- 0.47814 0.50510 0.53484 0.60591 0.65482 Eigenvalues --- 1.10768 RFO step: Lambda=-1.26973690D-03 EMin= 1.27594110D-02 Quartic linear search produced a step of -0.21304. Iteration 1 RMS(Cart)= 0.02480136 RMS(Int)= 0.00031215 Iteration 2 RMS(Cart)= 0.00039132 RMS(Int)= 0.00015427 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67800 0.00370 0.00092 0.01074 0.01154 2.68953 R2 2.62827 0.00165 0.00118 0.00104 0.00219 2.63046 R3 2.82389 0.00026 0.00160 -0.00816 -0.00665 2.81723 R4 2.63170 0.00101 -0.00099 0.00261 0.00160 2.63329 R5 2.79165 0.00932 0.00979 0.00815 0.01795 2.80960 R6 2.65083 0.00038 0.00072 -0.00127 -0.00052 2.65030 R7 2.05561 0.00008 0.00127 -0.00268 -0.00141 2.05421 R8 2.64025 -0.00119 -0.00003 -0.00555 -0.00554 2.63471 R9 2.05577 0.00077 0.00039 0.00188 0.00228 2.05804 R10 2.65019 0.00081 0.00009 0.00076 0.00088 2.65106 R11 2.05628 0.00065 0.00032 0.00174 0.00205 2.05833 R12 2.05720 -0.00021 0.00139 -0.00392 -0.00253 2.05467 R13 2.10180 -0.00117 -0.00877 0.01437 0.00560 2.10740 R14 3.35613 0.00211 0.00646 -0.00972 -0.00327 3.35286 R15 2.09336 0.00112 -0.00448 0.00647 0.00200 2.09536 R16 2.11729 -0.00210 0.00129 -0.01723 -0.01594 2.10135 R17 3.33558 0.00545 0.00618 -0.00273 0.00358 3.33916 R18 2.08431 0.00340 -0.00498 0.01905 0.01407 2.09838 R19 2.72621 0.00370 -0.00186 0.01153 0.00967 2.73588 R20 2.74115 -0.00292 -0.00254 -0.00582 -0.00835 2.73280 A1 2.10118 -0.00122 -0.00354 0.00229 -0.00126 2.09992 A2 1.99986 0.00196 0.00468 0.00191 0.00633 2.00619 A3 2.18179 -0.00074 -0.00132 -0.00375 -0.00482 2.17696 A4 2.09954 -0.00078 0.00135 -0.00669 -0.00532 2.09422 A5 2.00153 -0.00039 0.00050 0.00500 0.00542 2.00696 A6 2.18202 0.00117 -0.00228 0.00203 0.00000 2.18201 A7 2.07759 0.00084 0.00123 0.00301 0.00417 2.08176 A8 2.10737 -0.00059 -0.00072 -0.00307 -0.00375 2.10361 A9 2.09823 -0.00024 -0.00052 0.00006 -0.00042 2.09781 A10 2.10434 0.00024 -0.00117 0.00218 0.00100 2.10533 A11 2.08342 0.00020 -0.00042 0.00328 0.00286 2.08628 A12 2.09542 -0.00044 0.00159 -0.00546 -0.00386 2.09156 A13 2.10436 0.00023 -0.00079 0.00118 0.00038 2.10474 A14 2.09525 -0.00043 0.00146 -0.00503 -0.00357 2.09169 A15 2.08356 0.00020 -0.00067 0.00387 0.00320 2.08676 A16 2.07811 0.00072 0.00299 -0.00114 0.00177 2.07988 A17 2.10719 -0.00053 -0.00197 -0.00030 -0.00223 2.10496 A18 2.09788 -0.00019 -0.00103 0.00145 0.00046 2.09834 A19 1.93205 0.00090 -0.00853 0.01806 0.00946 1.94151 A20 1.84067 -0.00069 -0.00595 -0.00423 -0.01018 1.83049 A21 1.93360 0.00158 0.01640 -0.00407 0.01222 1.94582 A22 1.97937 -0.00148 0.00315 -0.02180 -0.01833 1.96104 A23 1.81121 -0.00002 -0.00772 0.01523 0.00710 1.81831 A24 1.91509 0.00110 -0.00310 -0.00343 -0.00642 1.90866 A25 1.84949 -0.00353 -0.00795 -0.00892 -0.01691 1.83258 A26 1.97845 0.00073 0.00887 -0.00276 0.00611 1.98456 A27 1.96369 -0.00032 -0.00205 0.00051 -0.00132 1.96237 A28 1.77804 0.00098 0.00293 0.01845 0.02132 1.79935 A29 1.69879 0.00267 0.00533 0.01359 0.01888 1.71767 A30 1.88764 0.00146 0.00646 0.03029 0.03710 1.92474 A31 1.93399 -0.00139 -0.00669 -0.02370 -0.03081 1.90318 A32 1.90689 -0.00165 -0.00018 0.00156 0.00141 1.90830 A33 2.06017 0.00169 0.00797 0.00246 0.01050 2.07067 A34 3.77427 0.00089 0.01045 -0.00830 0.00204 3.77632 A35 3.82795 -0.00280 0.00092 -0.01169 -0.01080 3.81715 A36 3.60569 0.00102 0.00515 0.01514 0.02029 3.62597 A37 4.14689 -0.00027 -0.00967 0.00813 -0.00133 4.14556 A38 4.09891 0.00043 -0.00168 0.01235 0.01091 4.10983 A39 2.01830 -0.00224 -0.01261 -0.01835 -0.03092 1.98738 D1 -0.05601 0.00066 0.00211 0.01798 0.02021 -0.03580 D2 3.07119 0.00068 -0.00920 0.04264 0.03373 3.10493 D3 3.05833 0.00068 -0.00282 0.03512 0.03260 3.09093 D4 -0.09765 0.00069 -0.01412 0.05978 0.04611 -0.05153 D5 0.03246 -0.00041 -0.00055 -0.01264 -0.01332 0.01914 D6 -3.11002 -0.00039 -0.00137 -0.00771 -0.00913 -3.11916 D7 -3.07888 -0.00047 0.00474 -0.03177 -0.02717 -3.10605 D8 0.06182 -0.00045 0.00392 -0.02684 -0.02299 0.03884 D9 -2.22544 0.00106 0.01045 -0.01979 -0.00912 -2.23457 D10 -0.07804 -0.00065 0.00612 -0.03853 -0.03234 -0.11038 D11 2.05825 -0.00038 0.01579 -0.04666 -0.03101 2.02725 D12 0.88745 0.00107 0.00520 -0.00163 0.00396 0.89141 D13 3.03485 -0.00064 0.00087 -0.02037 -0.01926 3.01559 D14 -1.11204 -0.00037 0.01055 -0.02849 -0.01793 -1.12996 D15 0.03834 -0.00039 -0.00276 -0.00885 -0.01171 0.02663 D16 -3.10072 -0.00042 -0.00334 -0.00635 -0.00970 -3.11042 D17 -3.08729 -0.00039 0.00965 -0.03623 -0.02671 -3.11400 D18 0.05684 -0.00043 0.00907 -0.03372 -0.02470 0.03214 D19 -1.90057 0.00105 0.02224 -0.04455 -0.02224 -1.92281 D20 0.22372 -0.00083 0.01374 -0.05119 -0.03715 0.18656 D21 2.40799 -0.00126 0.01542 -0.06354 -0.04807 2.35992 D22 1.22586 0.00105 0.01049 -0.01863 -0.00799 1.21787 D23 -2.93304 -0.00083 0.00198 -0.02527 -0.02290 -2.95595 D24 -0.74877 -0.00126 0.00366 -0.03762 -0.03382 -0.78259 D25 0.00153 -0.00004 0.00208 -0.00519 -0.00308 -0.00155 D26 -3.13992 0.00001 0.00035 0.00080 0.00120 -3.13872 D27 3.14060 0.00000 0.00266 -0.00769 -0.00509 3.13551 D28 -0.00085 0.00004 0.00092 -0.00170 -0.00081 -0.00166 D29 -0.02481 0.00023 -0.00055 0.01018 0.00970 -0.01511 D30 3.12232 0.00016 0.00029 0.00444 0.00476 3.12708 D31 3.11664 0.00018 0.00121 0.00416 0.00541 3.12205 D32 -0.01941 0.00012 0.00205 -0.00159 0.00046 -0.01895 D33 0.00748 -0.00003 -0.00024 -0.00117 -0.00141 0.00607 D34 -3.13323 -0.00004 0.00058 -0.00608 -0.00558 -3.13881 D35 -3.13961 0.00004 -0.00106 0.00450 0.00350 -3.13612 D36 0.00287 0.00002 -0.00024 -0.00040 -0.00067 0.00219 D37 0.18266 0.00066 0.00276 0.00850 0.01101 0.19367 D38 -1.82065 0.00063 0.00576 0.01979 0.02511 -1.79554 D39 2.29957 0.00045 -0.00987 0.01521 0.00545 2.30502 D40 0.29626 0.00041 -0.00686 0.02650 0.01955 0.31581 D41 -0.23323 0.00015 -0.00908 0.02274 0.01363 -0.21960 D42 1.73275 0.00260 -0.00157 0.05564 0.05379 1.78655 D43 -2.25153 0.00239 0.00353 0.04108 0.04455 -2.20698 D44 1.85958 -0.00095 -0.01874 0.01310 -0.00556 1.85401 D45 -2.45763 0.00150 -0.01123 0.04600 0.03460 -2.42302 D46 -0.15873 0.00129 -0.00613 0.03145 0.02536 -0.13337 Item Value Threshold Converged? Maximum Force 0.009321 0.000450 NO RMS Force 0.001627 0.000300 NO Maximum Displacement 0.105795 0.001800 NO RMS Displacement 0.024826 0.001200 NO Predicted change in Energy=-7.890832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.477192 -1.050580 0.170543 2 6 0 -2.062437 -1.038802 0.015810 3 6 0 -1.388300 0.171401 -0.134965 4 6 0 -2.115097 1.370348 -0.099717 5 6 0 -3.497376 1.357931 0.082017 6 6 0 -4.189147 0.144726 0.214928 7 6 0 -4.089219 -2.407352 0.254934 8 6 0 -1.417589 -2.378353 0.032483 9 1 0 -0.311490 0.188962 -0.282702 10 1 0 -1.592856 2.318461 -0.219805 11 1 0 -4.047435 2.297251 0.120943 12 1 0 -5.267521 0.141907 0.353827 13 1 0 -4.923774 -2.520287 -0.476097 14 1 0 -0.827816 -2.491901 0.968318 15 16 0 -2.753757 -3.530382 -0.066521 16 1 0 -4.567091 -2.576735 1.241046 17 1 0 -0.655774 -2.517050 -0.763396 18 8 0 -2.840086 -4.038573 -1.419412 19 8 0 -2.653249 -4.475151 1.023718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423239 0.000000 3 C 2.439270 1.393479 0.000000 4 C 2.790920 2.412493 1.402480 0.000000 5 C 2.410221 2.794237 2.429636 1.394230 0.000000 6 C 1.391979 2.441983 2.822743 2.429575 1.402882 7 C 1.490815 2.457224 3.754590 4.277143 3.815433 8 C 2.454385 1.486777 2.555414 3.815331 4.276422 9 H 3.429804 2.159243 1.087039 2.163828 3.413118 10 H 3.879887 3.398122 2.158450 1.089070 2.154277 11 H 3.396411 3.883365 3.414049 2.154477 1.089222 12 H 2.158911 3.432330 3.910005 3.413583 2.164719 13 H 2.161200 3.259451 4.456583 4.813250 4.169733 14 H 3.119783 2.131445 2.936759 4.208890 4.767943 15 S 2.594027 2.587020 3.946182 4.942281 4.946780 16 H 2.159399 3.184294 4.421579 4.836257 4.239013 17 H 3.314087 2.184280 2.856447 4.204992 4.879027 18 O 3.444120 3.415147 4.634800 5.614591 5.639909 19 O 3.624152 3.629522 4.953088 5.976752 5.968600 6 7 8 9 10 6 C 0.000000 7 C 2.554347 0.000000 8 C 3.752432 2.681031 0.000000 9 H 3.909708 4.615315 2.813166 0.000000 10 H 3.413919 5.365679 4.706849 2.486085 0.000000 11 H 2.159231 4.706696 5.365183 4.308723 2.478209 12 H 1.087286 2.810142 4.612694 4.996961 4.309246 13 H 2.849471 1.115188 3.545720 5.352625 5.879981 14 H 4.337966 3.339583 1.111986 3.003110 5.013632 15 S 3.955500 1.774257 1.767008 4.454764 5.964910 16 H 2.932935 1.108814 3.379251 5.299153 5.911268 17 H 4.530662 3.582956 1.110416 2.769856 4.955379 18 O 4.689459 2.650405 2.624467 5.055488 6.588363 19 O 4.935219 2.632267 2.627919 5.380011 6.987413 11 12 13 14 15 11 H 0.000000 12 H 2.487640 0.000000 13 H 4.932859 2.809664 0.000000 14 H 5.832664 5.198608 4.343272 0.000000 15 S 5.972441 4.470057 2.428378 2.420451 0.000000 16 H 5.027963 2.944278 1.754705 3.750167 2.430505 17 H 5.955075 5.439343 4.277660 1.740421 2.431873 18 O 6.631218 5.149100 2.745322 3.484635 1.447766 19 O 6.973104 5.347934 3.350556 2.696025 1.446137 16 17 18 19 16 H 0.000000 17 H 4.395424 0.000000 18 O 3.492500 2.741643 0.000000 19 O 2.704442 3.319313 2.488854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696190 -0.714567 -0.076325 2 6 0 0.688239 0.708558 -0.092492 3 6 0 1.887732 1.412794 -0.008511 4 6 0 3.095971 0.703879 0.058924 5 6 0 3.103264 -0.690255 0.044380 6 6 0 1.900734 -1.409896 -0.019788 7 6 0 -0.651560 -1.351239 -0.103718 8 6 0 -0.658826 1.327929 -0.203402 9 1 0 1.889850 2.499690 0.009038 10 1 0 4.035739 1.249980 0.127379 11 1 0 4.049785 -1.227804 0.083660 12 1 0 1.913250 -2.497078 -0.028189 13 1 0 -0.764525 -2.093601 0.720770 14 1 0 -0.766359 1.799566 -1.204654 15 16 0 -1.795503 -0.002725 0.040814 16 1 0 -0.800976 -1.946248 -1.027357 17 1 0 -0.818248 2.177674 0.493405 18 8 0 -2.321763 0.066706 1.387757 19 8 0 -2.725854 -0.046931 -1.065443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275712 0.6809794 0.6047401 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 341.3520581765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005655 0.000932 -0.000021 Ang= 0.66 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) = -0.100587459833 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002148424 0.000101576 -0.000039930 2 6 -0.002980517 0.004420486 -0.001914372 3 6 -0.000948056 -0.001585403 0.000486154 4 6 0.000538824 0.000476615 -0.000449725 5 6 -0.000790733 0.000452116 0.000461382 6 6 0.001016200 -0.000170462 0.000193951 7 6 -0.003827311 0.001682923 -0.003100930 8 6 0.006174224 0.002456229 0.002168226 9 1 0.000679885 -0.000069361 0.000360034 10 1 0.000388152 0.000220331 0.000166124 11 1 -0.000353349 0.000080196 -0.000196731 12 1 -0.000518337 -0.000102748 -0.000365730 13 1 0.001502234 0.000027855 0.001793035 14 1 0.001125550 -0.001953125 0.000445579 15 16 -0.000058953 -0.006062734 -0.002292970 16 1 -0.000062962 -0.000718924 0.000154475 17 1 -0.002098268 0.001183198 -0.000627848 18 8 -0.001622926 0.000285297 0.001271003 19 8 -0.000312079 -0.000724066 0.001488271 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174224 RMS 0.001812551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005374465 RMS 0.000968305 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 DE= -7.33D-04 DEPred=-7.89D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.6550D+00 5.3881D-01 Trust test= 9.29D-01 RLast= 1.80D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01011 0.01616 0.01813 0.02084 0.02122 Eigenvalues --- 0.02134 0.02163 0.02187 0.02238 0.02295 Eigenvalues --- 0.02681 0.02949 0.04079 0.04977 0.06645 Eigenvalues --- 0.07239 0.08291 0.09394 0.09517 0.12173 Eigenvalues --- 0.14306 0.15999 0.16000 0.16017 0.16067 Eigenvalues --- 0.16854 0.19073 0.21997 0.22118 0.22305 Eigenvalues --- 0.23088 0.24699 0.26086 0.29620 0.33260 Eigenvalues --- 0.33595 0.33661 0.33803 0.33819 0.35778 Eigenvalues --- 0.36559 0.40899 0.41956 0.44384 0.46848 Eigenvalues --- 0.47818 0.50715 0.55771 0.58334 0.65403 Eigenvalues --- 1.10346 RFO step: Lambda=-4.69946973D-04 EMin= 1.01133905D-02 Quartic linear search produced a step of -0.04330. Iteration 1 RMS(Cart)= 0.02097522 RMS(Int)= 0.00018609 Iteration 2 RMS(Cart)= 0.00022349 RMS(Int)= 0.00002654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68953 -0.00140 -0.00050 -0.00118 -0.00173 2.68781 R2 2.63046 0.00013 -0.00009 0.00089 0.00078 2.63124 R3 2.81723 0.00153 0.00029 -0.00108 -0.00079 2.81644 R4 2.63329 -0.00104 -0.00007 -0.00070 -0.00078 2.63251 R5 2.80960 0.00313 -0.00078 0.00670 0.00590 2.81550 R6 2.65030 0.00054 0.00002 0.00075 0.00078 2.65108 R7 2.05421 0.00062 0.00006 0.00086 0.00092 2.05513 R8 2.63471 0.00089 0.00024 0.00113 0.00139 2.63610 R9 2.05804 0.00036 -0.00010 0.00120 0.00110 2.05914 R10 2.65106 0.00034 -0.00004 0.00114 0.00112 2.65218 R11 2.05833 0.00024 -0.00009 0.00090 0.00081 2.05915 R12 2.05467 0.00047 0.00011 0.00010 0.00021 2.05489 R13 2.10740 -0.00230 -0.00024 -0.00053 -0.00077 2.10663 R14 3.35286 0.00228 0.00014 0.00667 0.00684 3.35970 R15 2.09536 0.00027 -0.00009 -0.00079 -0.00088 2.09448 R16 2.10135 0.00117 0.00069 -0.00328 -0.00259 2.09876 R17 3.33916 0.00537 -0.00016 0.00925 0.00910 3.34826 R18 2.09838 -0.00114 -0.00061 -0.00595 -0.00656 2.09182 R19 2.73588 -0.00119 -0.00042 0.00007 -0.00035 2.73553 R20 2.73280 0.00157 0.00036 0.00029 0.00065 2.73345 A1 2.09992 -0.00046 0.00005 -0.00037 -0.00035 2.09958 A2 2.00619 0.00100 -0.00027 0.00206 0.00171 2.00791 A3 2.17696 -0.00054 0.00021 -0.00160 -0.00130 2.17566 A4 2.09422 0.00071 0.00023 0.00032 0.00053 2.09475 A5 2.00696 -0.00013 -0.00023 0.00073 0.00042 2.00737 A6 2.18201 -0.00058 0.00000 -0.00105 -0.00095 2.18107 A7 2.08176 0.00033 -0.00018 0.00134 0.00111 2.08286 A8 2.10361 -0.00027 0.00016 -0.00147 -0.00129 2.10233 A9 2.09781 -0.00006 0.00002 0.00015 0.00019 2.09799 A10 2.10533 -0.00060 -0.00004 -0.00084 -0.00089 2.10444 A11 2.08628 0.00008 -0.00012 0.00051 0.00039 2.08667 A12 2.09156 0.00052 0.00017 0.00033 0.00050 2.09207 A13 2.10474 -0.00055 -0.00002 -0.00087 -0.00090 2.10384 A14 2.09169 0.00052 0.00015 0.00040 0.00055 2.09224 A15 2.08676 0.00003 -0.00014 0.00048 0.00034 2.08710 A16 2.07988 0.00059 -0.00008 0.00103 0.00092 2.08079 A17 2.10496 -0.00038 0.00010 -0.00116 -0.00104 2.10392 A18 2.09834 -0.00021 -0.00002 0.00013 0.00013 2.09847 A19 1.94151 0.00043 -0.00041 0.00810 0.00772 1.94922 A20 1.83049 0.00070 0.00044 0.00192 0.00233 1.83282 A21 1.94582 0.00023 -0.00053 0.00204 0.00151 1.94734 A22 1.96104 -0.00027 0.00079 -0.00803 -0.00726 1.95378 A23 1.81831 -0.00035 -0.00031 0.00603 0.00566 1.82397 A24 1.90866 0.00130 0.00028 0.01042 0.01074 1.91940 A25 1.83258 -0.00004 0.00073 0.00138 0.00202 1.83461 A26 1.98456 -0.00155 -0.00026 -0.01212 -0.01234 1.97222 A27 1.96237 -0.00096 0.00006 -0.00283 -0.00279 1.95958 A28 1.79935 0.00077 -0.00092 0.00673 0.00582 1.80518 A29 1.71767 -0.00138 -0.00082 -0.00258 -0.00342 1.71425 A30 1.92474 -0.00166 -0.00161 -0.00873 -0.01031 1.91443 A31 1.90318 0.00171 0.00133 0.01172 0.01305 1.91623 A32 1.90830 0.00079 -0.00006 -0.00596 -0.00601 1.90230 A33 2.07067 -0.00018 -0.00045 0.00222 0.00176 2.07243 A34 3.77632 0.00092 -0.00009 0.00396 0.00384 3.78016 A35 3.81715 -0.00159 0.00047 -0.01074 -0.01032 3.80683 A36 3.62597 -0.00059 -0.00088 -0.00853 -0.00943 3.61655 A37 4.14556 0.00033 0.00006 0.00980 0.00987 4.15542 A38 4.10983 0.00040 -0.00047 0.01081 0.01032 4.12015 A39 1.98738 0.00022 0.00134 -0.00031 0.00102 1.98840 D1 -0.03580 0.00020 -0.00088 0.02122 0.02034 -0.01546 D2 3.10493 0.00014 -0.00146 0.02223 0.02076 3.12568 D3 3.09093 0.00020 -0.00141 0.02737 0.02594 3.11687 D4 -0.05153 0.00015 -0.00200 0.02837 0.02636 -0.02517 D5 0.01914 -0.00012 0.00058 -0.01268 -0.01209 0.00705 D6 -3.11916 -0.00028 0.00040 -0.01486 -0.01446 -3.13361 D7 -3.10605 -0.00013 0.00118 -0.01949 -0.01830 -3.12435 D8 0.03884 -0.00030 0.00100 -0.02167 -0.02066 0.01818 D9 -2.23457 -0.00025 0.00040 -0.01137 -0.01097 -2.24554 D10 -0.11038 0.00010 0.00140 -0.01539 -0.01401 -0.12439 D11 2.02725 -0.00023 0.00134 -0.02520 -0.02387 2.00337 D12 0.89141 -0.00025 -0.00017 -0.00491 -0.00508 0.88633 D13 3.01559 0.00010 0.00083 -0.00893 -0.00811 3.00748 D14 -1.12996 -0.00023 0.00078 -0.01873 -0.01798 -1.14794 D15 0.02663 -0.00013 0.00051 -0.01448 -0.01396 0.01266 D16 -3.11042 -0.00029 0.00042 -0.01800 -0.01758 -3.12800 D17 -3.11400 -0.00007 0.00116 -0.01559 -0.01443 -3.12843 D18 0.03214 -0.00024 0.00107 -0.01912 -0.01805 0.01409 D19 -1.92281 0.00001 0.00096 -0.02920 -0.02826 -1.95107 D20 0.18656 -0.00047 0.00161 -0.02632 -0.02473 0.16184 D21 2.35992 -0.00086 0.00208 -0.03713 -0.03505 2.32488 D22 1.21787 -0.00004 0.00035 -0.02814 -0.02782 1.19005 D23 -2.95595 -0.00052 0.00099 -0.02525 -0.02428 -2.98023 D24 -0.78259 -0.00092 0.00146 -0.03606 -0.03460 -0.81719 D25 -0.00155 0.00000 0.00013 -0.00033 -0.00021 -0.00176 D26 -3.13872 -0.00008 -0.00005 -0.00139 -0.00146 -3.14018 D27 3.13551 0.00017 0.00022 0.00318 0.00340 3.13891 D28 -0.00166 0.00009 0.00003 0.00212 0.00215 0.00049 D29 -0.01511 0.00009 -0.00042 0.00888 0.00845 -0.00666 D30 3.12708 0.00016 -0.00021 0.00785 0.00764 3.13472 D31 3.12205 0.00018 -0.00023 0.00994 0.00970 3.13175 D32 -0.01895 0.00024 -0.00002 0.00891 0.00889 -0.01006 D33 0.00607 -0.00003 0.00006 -0.00222 -0.00216 0.00391 D34 -3.13881 0.00013 0.00024 -0.00005 0.00020 -3.13861 D35 -3.13612 -0.00009 -0.00015 -0.00119 -0.00135 -3.13747 D36 0.00219 0.00007 0.00003 0.00097 0.00100 0.00320 D37 0.19367 -0.00051 -0.00048 -0.00079 -0.00128 0.19239 D38 -1.79554 -0.00122 -0.00109 -0.00979 -0.01087 -1.80641 D39 2.30502 0.00032 -0.00024 0.00582 0.00553 2.31055 D40 0.31581 -0.00039 -0.00085 -0.00319 -0.00405 0.31176 D41 -0.21960 0.00065 -0.00059 0.01517 0.01458 -0.20503 D42 1.78655 -0.00126 -0.00233 0.00814 0.00580 1.79235 D43 -2.20698 0.00042 -0.00193 0.01548 0.01356 -2.19342 D44 1.85401 0.00168 0.00024 0.02708 0.02730 1.88132 D45 -2.42302 -0.00023 -0.00150 0.02005 0.01853 -2.40449 D46 -0.13337 0.00146 -0.00110 0.02739 0.02629 -0.10708 Item Value Threshold Converged? Maximum Force 0.005374 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.080036 0.001800 NO RMS Displacement 0.020967 0.001200 NO Predicted change in Energy=-2.402648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.476661 -1.049330 0.163420 2 6 0 -2.062013 -1.036206 0.016414 3 6 0 -1.386152 0.174827 -0.114895 4 6 0 -2.112947 1.374402 -0.084936 5 6 0 -3.498942 1.360585 0.072399 6 6 0 -4.190670 0.145630 0.195414 7 6 0 -4.088205 -2.404916 0.261807 8 6 0 -1.415961 -2.378747 0.018252 9 1 0 -0.306031 0.192495 -0.240349 10 1 0 -1.588046 2.323644 -0.188654 11 1 0 -4.051410 2.299377 0.100540 12 1 0 -5.271454 0.140596 0.315067 13 1 0 -4.926953 -2.531853 -0.461465 14 1 0 -0.805017 -2.504509 0.937164 15 16 0 -2.755222 -3.536066 -0.061469 16 1 0 -4.550467 -2.572356 1.255142 17 1 0 -0.680240 -2.505817 -0.798995 18 8 0 -2.873262 -4.057223 -1.406814 19 8 0 -2.637552 -4.468713 1.037908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422326 0.000000 3 C 2.438493 1.393065 0.000000 4 C 2.792109 2.413274 1.402893 0.000000 5 C 2.411736 2.795086 2.430017 1.394965 0.000000 6 C 1.392395 2.441303 2.821784 2.430105 1.403473 7 C 1.490396 2.457446 3.754739 4.278448 3.816032 8 C 2.456605 1.489901 2.557217 3.818712 4.280695 9 H 3.429002 2.158496 1.087525 2.164717 3.414224 10 H 3.881723 3.399307 2.159540 1.089651 2.155727 11 H 3.398254 3.884699 3.415219 2.155834 1.089653 12 H 2.158750 3.431409 3.909170 3.414447 2.165424 13 H 2.166034 3.266988 4.470291 4.828999 4.180346 14 H 3.139093 2.140965 2.936560 4.219161 4.789990 15 S 2.599020 2.595363 3.955747 4.952349 4.954617 16 H 2.159751 3.175942 4.408730 4.828479 4.239411 17 H 3.296599 2.175763 2.855198 4.197455 4.863484 18 O 3.446324 3.436604 4.668062 5.641630 5.650858 19 O 3.627812 3.627231 4.945445 5.973105 5.971174 6 7 8 9 10 6 C 0.000000 7 C 2.553467 0.000000 8 C 3.755380 2.683448 0.000000 9 H 3.909285 4.615576 2.812491 0.000000 10 H 3.415393 5.367773 4.710085 2.487575 0.000000 11 H 2.160329 4.707200 5.370029 4.310802 2.480400 12 H 1.087399 2.807587 4.615194 4.996660 4.311257 13 H 2.853510 1.114779 3.546919 5.368788 5.899032 14 H 4.363035 3.353408 1.110615 2.984855 5.019129 15 S 3.959974 1.777878 1.771825 4.464606 5.976176 16 H 2.939375 1.108349 3.375280 5.281679 5.901805 17 H 4.510227 3.570673 1.106944 2.780828 4.951800 18 O 4.686862 2.643956 2.640421 5.100139 6.622021 19 O 4.941067 2.639316 2.626774 5.366265 6.981549 11 12 13 14 15 11 H 0.000000 12 H 2.488949 0.000000 13 H 4.941985 2.804223 0.000000 14 H 5.858014 5.228063 4.352845 0.000000 15 S 5.979862 4.471135 2.425872 2.421709 0.000000 16 H 5.031495 2.960349 1.757874 3.759535 2.425924 17 H 5.938337 5.415153 4.260184 1.740637 2.431236 18 O 6.638262 5.132045 2.727285 3.490385 1.447582 19 O 6.977442 5.357767 3.352746 2.688202 1.446480 16 17 18 19 16 H 0.000000 17 H 4.382073 0.000000 18 O 3.479060 2.754206 0.000000 19 O 2.702334 3.325394 2.490291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697104 -0.711445 -0.078495 2 6 0 0.692812 0.710874 -0.080130 3 6 0 1.894527 1.411548 -0.005517 4 6 0 3.102259 0.700360 0.055315 5 6 0 3.105684 -0.694553 0.043674 6 6 0 1.900110 -1.410188 -0.021080 7 6 0 -0.650286 -1.346492 -0.128856 8 6 0 -0.656559 1.336693 -0.165876 9 1 0 1.898719 2.498999 0.006466 10 1 0 4.044241 1.244820 0.115098 11 1 0 4.050746 -1.235387 0.084904 12 1 0 1.908479 -2.497538 -0.027071 13 1 0 -0.777724 -2.106591 0.676588 14 1 0 -0.776676 1.846717 -1.145117 15 16 0 -1.800149 -0.000999 0.039417 16 1 0 -0.799360 -1.912006 -1.070349 17 1 0 -0.802581 2.152145 0.568318 18 8 0 -2.337943 0.015761 1.383288 19 8 0 -2.719229 -0.010255 -1.077503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271434 0.6788917 0.6031494 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 341.1825539584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008618 0.000588 0.000393 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100930010581 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001327930 0.000042657 0.000060380 2 6 -0.002298766 0.001979415 -0.000933998 3 6 -0.000580332 -0.001010391 0.000375528 4 6 0.000129594 0.000211585 -0.000233197 5 6 -0.000424493 -0.000070515 0.000310588 6 6 0.001280067 0.000227482 0.000049910 7 6 -0.002337020 -0.000318900 -0.003145832 8 6 0.002934581 0.002664344 0.001079155 9 1 0.000419734 0.000031709 0.000089176 10 1 0.000170211 -0.000129533 0.000106471 11 1 -0.000166782 -0.000191942 -0.000139287 12 1 -0.000412189 -0.000030560 -0.000118577 13 1 0.001364874 0.000657766 0.001924450 14 1 0.000955384 -0.001418324 0.000628700 15 16 -0.000509172 -0.003173674 -0.001177920 16 1 -0.000643194 -0.000121139 0.000249850 17 1 -0.000527575 0.000609005 -0.001459285 18 8 -0.000207783 0.000482172 0.001480565 19 8 -0.000475071 -0.000441158 0.000853323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173674 RMS 0.001156234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194390 RMS 0.000608988 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -3.43D-04 DEPred=-2.40D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.6550D+00 3.6769D-01 Trust test= 1.43D+00 RLast= 1.23D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00643 0.01614 0.01807 0.02084 0.02120 Eigenvalues --- 0.02132 0.02182 0.02188 0.02238 0.02305 Eigenvalues --- 0.02715 0.02927 0.03900 0.05006 0.06795 Eigenvalues --- 0.07229 0.08211 0.09290 0.10623 0.12247 Eigenvalues --- 0.13289 0.16000 0.16001 0.16025 0.16043 Eigenvalues --- 0.16828 0.19178 0.21222 0.22001 0.22579 Eigenvalues --- 0.23051 0.24674 0.25974 0.29722 0.32172 Eigenvalues --- 0.33653 0.33699 0.33801 0.33816 0.35694 Eigenvalues --- 0.36527 0.40940 0.41983 0.44653 0.46751 Eigenvalues --- 0.47817 0.50756 0.53130 0.59158 0.65258 Eigenvalues --- 1.08720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-9.21858471D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81620 -0.81620 Iteration 1 RMS(Cart)= 0.03168340 RMS(Int)= 0.00053151 Iteration 2 RMS(Cart)= 0.00060748 RMS(Int)= 0.00008951 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68781 -0.00115 -0.00141 -0.00395 -0.00551 2.68229 R2 2.63124 -0.00022 0.00064 -0.00085 -0.00024 2.63100 R3 2.81644 0.00074 -0.00065 0.00129 0.00065 2.81709 R4 2.63251 -0.00085 -0.00064 -0.00209 -0.00277 2.62974 R5 2.81550 0.00093 0.00482 0.00202 0.00676 2.82227 R6 2.65108 -0.00006 0.00064 -0.00084 -0.00017 2.65091 R7 2.05513 0.00041 0.00075 0.00115 0.00190 2.05702 R8 2.63610 0.00013 0.00113 -0.00043 0.00078 2.63688 R9 2.05914 -0.00004 0.00090 -0.00029 0.00061 2.05975 R10 2.65218 -0.00043 0.00091 -0.00182 -0.00087 2.65131 R11 2.05915 -0.00008 0.00066 -0.00040 0.00026 2.05941 R12 2.05489 0.00040 0.00017 0.00096 0.00113 2.05602 R13 2.10663 -0.00235 -0.00063 -0.00668 -0.00731 2.09932 R14 3.35970 0.00115 0.00559 -0.00059 0.00509 3.36480 R15 2.09448 0.00051 -0.00072 0.00619 0.00547 2.09995 R16 2.09876 0.00121 -0.00211 -0.00226 -0.00437 2.09439 R17 3.34826 0.00319 0.00743 0.00269 0.01015 3.35842 R18 2.09182 0.00066 -0.00536 0.01099 0.00563 2.09745 R19 2.73553 -0.00153 -0.00028 -0.00289 -0.00317 2.73236 R20 2.73345 0.00089 0.00053 0.00208 0.00261 2.73606 A1 2.09958 -0.00045 -0.00028 -0.00187 -0.00223 2.09735 A2 2.00791 0.00075 0.00140 0.00256 0.00370 2.01161 A3 2.17566 -0.00029 -0.00106 -0.00065 -0.00144 2.17423 A4 2.09475 0.00053 0.00043 0.00168 0.00208 2.09683 A5 2.00737 0.00024 0.00034 0.00236 0.00238 2.00975 A6 2.18107 -0.00077 -0.00077 -0.00403 -0.00447 2.17660 A7 2.08286 0.00009 0.00090 0.00036 0.00111 2.08398 A8 2.10233 -0.00002 -0.00105 0.00010 -0.00088 2.10145 A9 2.09799 -0.00006 0.00015 -0.00045 -0.00023 2.09776 A10 2.10444 -0.00035 -0.00073 -0.00117 -0.00192 2.10252 A11 2.08667 -0.00003 0.00032 -0.00054 -0.00021 2.08647 A12 2.09207 0.00039 0.00041 0.00171 0.00213 2.09420 A13 2.10384 -0.00026 -0.00073 -0.00067 -0.00142 2.10242 A14 2.09224 0.00036 0.00045 0.00163 0.00209 2.09433 A15 2.08710 -0.00010 0.00028 -0.00095 -0.00067 2.08644 A16 2.08079 0.00045 0.00075 0.00180 0.00243 2.08322 A17 2.10392 -0.00025 -0.00085 -0.00111 -0.00190 2.10202 A18 2.09847 -0.00020 0.00011 -0.00069 -0.00052 2.09794 A19 1.94922 -0.00003 0.00630 0.00256 0.00892 1.95815 A20 1.83282 0.00001 0.00190 -0.00259 -0.00082 1.83201 A21 1.94734 0.00010 0.00123 -0.00739 -0.00611 1.94123 A22 1.95378 0.00048 -0.00592 0.00600 0.00009 1.95387 A23 1.82397 -0.00049 0.00462 -0.00746 -0.00292 1.82105 A24 1.91940 0.00082 0.00877 0.01447 0.02336 1.94277 A25 1.83461 -0.00031 0.00165 -0.00216 -0.00088 1.83373 A26 1.97222 -0.00088 -0.01007 -0.01383 -0.02368 1.94854 A27 1.95958 -0.00059 -0.00228 0.00256 0.00024 1.95982 A28 1.80518 0.00058 0.00475 0.00309 0.00796 1.81314 A29 1.71425 -0.00055 -0.00279 0.00355 0.00062 1.71487 A30 1.91443 -0.00054 -0.00842 0.00640 -0.00194 1.91249 A31 1.91623 0.00022 0.01065 -0.01577 -0.00515 1.91108 A32 1.90230 0.00072 -0.00490 0.00073 -0.00411 1.89819 A33 2.07243 -0.00003 0.00144 0.00476 0.00618 2.07861 A34 3.78016 0.00011 0.00314 -0.00997 -0.00692 3.77324 A35 3.80683 -0.00119 -0.00842 -0.01599 -0.02456 3.78227 A36 3.61655 0.00017 -0.00769 0.00428 -0.00349 3.61306 A37 4.15542 0.00000 0.00805 -0.00538 0.00271 4.15814 A38 4.12015 0.00027 0.00842 0.01430 0.02270 4.14285 A39 1.98840 0.00009 0.00083 0.00180 0.00260 1.99100 D1 -0.01546 0.00006 0.01660 0.01021 0.02680 0.01134 D2 3.12568 0.00004 0.01694 0.01435 0.03131 -3.12619 D3 3.11687 0.00001 0.02117 0.01488 0.03608 -3.13024 D4 -0.02517 -0.00001 0.02152 0.01902 0.04059 0.01542 D5 0.00705 -0.00004 -0.00987 -0.00610 -0.01597 -0.00892 D6 -3.13361 -0.00013 -0.01180 -0.00685 -0.01865 3.13092 D7 -3.12435 0.00001 -0.01493 -0.01126 -0.02618 3.13266 D8 0.01818 -0.00007 -0.01686 -0.01201 -0.02886 -0.01068 D9 -2.24554 -0.00032 -0.00896 -0.01246 -0.02141 -2.26696 D10 -0.12439 0.00025 -0.01143 -0.00539 -0.01680 -0.14119 D11 2.00337 0.00025 -0.01949 -0.00001 -0.01952 1.98386 D12 0.88633 -0.00037 -0.00414 -0.00756 -0.01168 0.87465 D13 3.00748 0.00020 -0.00662 -0.00049 -0.00707 3.00041 D14 -1.14794 0.00019 -0.01467 0.00489 -0.00978 -1.15772 D15 0.01266 -0.00004 -0.01140 -0.00718 -0.01860 -0.00594 D16 -3.12800 -0.00009 -0.01435 -0.00653 -0.02090 3.13428 D17 -3.12843 -0.00002 -0.01178 -0.01176 -0.02357 3.13118 D18 0.01409 -0.00007 -0.01473 -0.01111 -0.02587 -0.01178 D19 -1.95107 0.00010 -0.02307 -0.03224 -0.05540 -2.00647 D20 0.16184 -0.00035 -0.02018 -0.02273 -0.04289 0.11895 D21 2.32488 -0.00062 -0.02860 -0.03702 -0.06559 2.25928 D22 1.19005 0.00008 -0.02270 -0.02787 -0.05066 1.13939 D23 -2.98023 -0.00037 -0.01982 -0.01835 -0.03814 -3.01837 D24 -0.81719 -0.00064 -0.02824 -0.03265 -0.06085 -0.87804 D25 -0.00176 0.00001 -0.00017 0.00027 0.00007 -0.00169 D26 -3.14018 -0.00004 -0.00119 -0.00040 -0.00160 3.14140 D27 3.13891 0.00006 0.00277 -0.00038 0.00236 3.14127 D28 0.00049 0.00002 0.00176 -0.00105 0.00069 0.00118 D29 -0.00666 0.00002 0.00690 0.00385 0.01073 0.00408 D30 3.13472 0.00009 0.00624 0.00573 0.01198 -3.13649 D31 3.13175 0.00006 0.00792 0.00452 0.01241 -3.13903 D32 -0.01006 0.00013 0.00726 0.00640 0.01365 0.00359 D33 0.00391 0.00000 -0.00176 -0.00087 -0.00262 0.00130 D34 -3.13861 0.00008 0.00016 -0.00012 0.00006 -3.13855 D35 -3.13747 -0.00007 -0.00110 -0.00275 -0.00385 -3.14132 D36 0.00320 0.00001 0.00082 -0.00200 -0.00118 0.00202 D37 0.19239 -0.00052 -0.00105 -0.00716 -0.00829 0.18410 D38 -1.80641 -0.00034 -0.00887 0.00665 -0.00224 -1.80865 D39 2.31055 -0.00028 0.00451 -0.00234 0.00209 2.31265 D40 0.31176 -0.00010 -0.00331 0.01147 0.00814 0.31990 D41 -0.20503 0.00053 0.01190 0.01666 0.02852 -0.17651 D42 1.79235 -0.00026 0.00474 0.02032 0.02500 1.81735 D43 -2.19342 0.00044 0.01107 0.01486 0.02592 -2.16750 D44 1.88132 0.00101 0.02229 0.03420 0.05645 1.93776 D45 -2.40449 0.00022 0.01512 0.03786 0.05293 -2.35156 D46 -0.10708 0.00092 0.02145 0.03240 0.05385 -0.05323 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.126167 0.001800 NO RMS Displacement 0.031676 0.001200 NO Predicted change in Energy=-2.138393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.477143 -1.049705 0.153172 2 6 0 -2.064112 -1.034462 0.019629 3 6 0 -1.385054 0.175797 -0.083775 4 6 0 -2.110209 1.376434 -0.061944 5 6 0 -3.500149 1.361333 0.060173 6 6 0 -4.191504 0.145233 0.167748 7 6 0 -4.090393 -2.403396 0.270442 8 6 0 -1.414191 -2.378917 -0.003238 9 1 0 -0.300876 0.192741 -0.179513 10 1 0 -1.580676 2.325712 -0.142596 11 1 0 -4.056294 2.298466 0.071513 12 1 0 -5.275568 0.138215 0.259933 13 1 0 -4.934886 -2.544264 -0.437450 14 1 0 -0.760959 -2.525624 0.879993 15 16 0 -2.758114 -3.540935 -0.048121 16 1 0 -4.544147 -2.553953 1.273589 17 1 0 -0.723769 -2.485231 -0.865760 18 8 0 -2.888000 -4.077155 -1.384623 19 8 0 -2.621162 -4.454471 1.066778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419409 0.000000 3 C 2.436152 1.391597 0.000000 4 C 2.793016 2.412717 1.402803 0.000000 5 C 2.412941 2.793507 2.428959 1.395376 0.000000 6 C 1.392265 2.437092 2.817865 2.429075 1.403012 7 C 1.490740 2.458190 3.754540 4.280038 3.816515 8 C 2.459072 1.493479 2.556150 3.819758 4.283073 9 H 3.426809 2.157473 1.088528 2.165326 3.414441 10 H 3.882977 3.398647 2.159597 1.089972 2.157665 11 H 3.398873 3.883284 3.415459 2.157591 1.089791 12 H 2.157981 3.427297 3.905848 3.414131 2.165187 13 H 2.169690 3.275632 4.486104 4.846822 4.190440 14 H 3.175572 2.159166 2.935306 4.234829 4.825319 15 S 2.600720 2.601660 3.962406 4.959888 4.959292 16 H 2.157914 3.167308 4.390198 4.812031 4.229867 17 H 3.268030 2.164524 2.851293 4.181004 4.833394 18 O 3.446353 3.450897 4.694534 5.665339 5.660328 19 O 3.627645 3.619846 4.928603 5.961086 5.967366 6 7 8 9 10 6 C 0.000000 7 C 2.552701 0.000000 8 C 3.756865 2.690270 0.000000 9 H 3.906384 4.615498 2.807841 0.000000 10 H 3.415732 5.369706 4.709636 2.487733 0.000000 11 H 2.159619 4.706192 5.372542 4.312801 2.485009 12 H 1.087999 2.804378 4.616865 4.994361 4.312702 13 H 2.855219 1.110911 3.551221 5.388114 5.920670 14 H 4.405611 3.386978 1.108301 2.953597 5.025244 15 S 3.960939 1.780574 1.777197 4.471646 5.984382 16 H 2.938171 1.111245 3.384900 5.259390 5.882080 17 H 4.473552 3.554125 1.109923 2.796660 4.939881 18 O 4.683752 2.643190 2.639005 5.135903 6.651949 19 O 4.942824 2.645695 2.628619 5.341680 6.965349 11 12 13 14 15 11 H 0.000000 12 H 2.487733 0.000000 13 H 4.948030 2.792508 0.000000 14 H 5.897857 5.278466 4.376947 0.000000 15 S 5.983158 4.468625 2.425544 2.425053 0.000000 16 H 5.022843 2.968205 1.755114 3.803713 2.431247 17 H 5.904910 5.372944 4.233254 1.746616 2.433435 18 O 6.643326 5.116091 2.727019 3.472756 1.445904 19 O 6.975122 5.365597 3.356324 2.686205 1.447862 16 17 18 19 16 H 0.000000 17 H 4.379135 0.000000 18 O 3.482680 2.736300 0.000000 19 O 2.711570 3.348538 2.494581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696887 -0.709184 -0.074343 2 6 0 0.695751 0.710209 -0.067908 3 6 0 1.897552 1.409664 -0.013321 4 6 0 3.105921 0.699314 0.042372 5 6 0 3.106827 -0.696059 0.045247 6 6 0 1.899363 -1.408200 -0.012452 7 6 0 -0.648863 -1.345989 -0.150122 8 6 0 -0.655639 1.344073 -0.117307 9 1 0 1.902004 2.498182 -0.015027 10 1 0 4.048602 1.244817 0.085012 11 1 0 4.049827 -1.240178 0.093508 12 1 0 1.904793 -2.496172 -0.007115 13 1 0 -0.788843 -2.125253 0.629157 14 1 0 -0.799204 1.913848 -1.057029 15 16 0 -1.803888 -0.003695 0.035911 16 1 0 -0.783274 -1.889461 -1.110037 17 1 0 -0.778967 2.107700 0.678678 18 8 0 -2.353805 -0.019516 1.373064 19 8 0 -2.706137 0.022349 -1.096155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5255049 0.6779941 0.6023696 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 341.0920616027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006997 0.000702 0.000170 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101153268954 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432111 -0.000478889 0.000340565 2 6 0.000221965 -0.002126425 0.000439229 3 6 0.000799513 0.000562249 0.000023785 4 6 0.000055223 0.000295124 0.000048753 5 6 -0.000155392 0.000063917 -0.000056192 6 6 0.000030924 0.000496321 0.000094441 7 6 -0.000808484 -0.001304561 -0.001384777 8 6 0.000388935 0.003201077 -0.001597720 9 1 -0.000007494 0.000096286 -0.000175074 10 1 -0.000096288 -0.000279238 -0.000004643 11 1 0.000068368 -0.000205403 0.000020060 12 1 -0.000196326 0.000063129 0.000178883 13 1 0.000421938 0.000844836 0.000703280 14 1 0.000556489 -0.000345755 0.000713780 15 16 0.001463808 -0.000317597 0.001605995 16 1 0.000058522 -0.000138853 -0.000786938 17 1 -0.000581308 -0.000205314 -0.000020980 18 8 -0.000566790 -0.000531722 0.000551938 19 8 -0.001221493 0.000310820 -0.000694385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201077 RMS 0.000786451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470240 RMS 0.000407035 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -2.23D-04 DEPred=-2.14D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 4.6550D+00 6.1417D-01 Trust test= 1.04D+00 RLast= 2.05D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00525 0.01611 0.01804 0.02084 0.02111 Eigenvalues --- 0.02131 0.02160 0.02187 0.02238 0.02489 Eigenvalues --- 0.02671 0.02934 0.03748 0.05094 0.06695 Eigenvalues --- 0.07280 0.08161 0.09245 0.10677 0.12735 Eigenvalues --- 0.13606 0.16000 0.16005 0.16020 0.16034 Eigenvalues --- 0.16919 0.19231 0.22001 0.22232 0.22785 Eigenvalues --- 0.23030 0.24628 0.26847 0.29841 0.32052 Eigenvalues --- 0.33646 0.33682 0.33797 0.33914 0.35211 Eigenvalues --- 0.37128 0.40937 0.41997 0.44778 0.46843 Eigenvalues --- 0.47861 0.50896 0.52451 0.58708 0.65376 Eigenvalues --- 1.08178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-4.28342930D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81222 0.63918 -0.45140 Iteration 1 RMS(Cart)= 0.01063431 RMS(Int)= 0.00008301 Iteration 2 RMS(Cart)= 0.00007802 RMS(Int)= 0.00004620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68229 0.00050 0.00026 0.00107 0.00125 2.68354 R2 2.63100 0.00046 0.00040 0.00059 0.00097 2.63197 R3 2.81709 -0.00011 -0.00048 -0.00286 -0.00334 2.81375 R4 2.62974 0.00087 0.00017 0.00110 0.00124 2.63098 R5 2.82227 -0.00147 0.00140 -0.00379 -0.00243 2.81983 R6 2.65091 0.00006 0.00038 -0.00008 0.00032 2.65123 R7 2.05702 0.00001 0.00006 0.00033 0.00039 2.05741 R8 2.63688 0.00012 0.00048 -0.00044 0.00008 2.63695 R9 2.05975 -0.00029 0.00038 -0.00074 -0.00036 2.05939 R10 2.65131 -0.00007 0.00067 -0.00056 0.00013 2.65144 R11 2.05941 -0.00021 0.00032 -0.00062 -0.00030 2.05911 R12 2.05602 0.00021 -0.00012 0.00069 0.00058 2.05660 R13 2.09932 -0.00088 0.00102 -0.00407 -0.00305 2.09627 R14 3.36480 -0.00025 0.00213 0.00097 0.00314 3.36794 R15 2.09995 -0.00072 -0.00142 -0.00048 -0.00191 2.09804 R16 2.09439 0.00094 -0.00035 0.00141 0.00106 2.09545 R17 3.35842 0.00127 0.00220 0.00341 0.00562 3.36403 R18 2.09745 -0.00033 -0.00402 0.00114 -0.00288 2.09457 R19 2.73236 -0.00026 0.00044 -0.00025 0.00019 2.73255 R20 2.73606 -0.00085 -0.00020 -0.00374 -0.00394 2.73213 A1 2.09735 -0.00015 0.00026 -0.00083 -0.00061 2.09674 A2 2.01161 0.00002 0.00008 0.00128 0.00123 2.01284 A3 2.17423 0.00012 -0.00032 -0.00045 -0.00062 2.17360 A4 2.09683 0.00000 -0.00015 0.00009 -0.00008 2.09675 A5 2.00975 0.00025 -0.00026 0.00281 0.00239 2.01214 A6 2.17660 -0.00025 0.00041 -0.00291 -0.00232 2.17428 A7 2.08398 -0.00019 0.00029 -0.00023 -0.00002 2.08396 A8 2.10145 0.00020 -0.00041 0.00067 0.00029 2.10173 A9 2.09776 -0.00001 0.00013 -0.00043 -0.00027 2.09749 A10 2.10252 0.00012 -0.00004 0.00019 0.00013 2.10265 A11 2.08647 -0.00012 0.00021 -0.00053 -0.00031 2.08616 A12 2.09420 -0.00001 -0.00017 0.00034 0.00017 2.09437 A13 2.10242 0.00018 -0.00014 0.00025 0.00011 2.10253 A14 2.09433 -0.00004 -0.00014 0.00030 0.00016 2.09449 A15 2.08644 -0.00014 0.00028 -0.00056 -0.00027 2.08617 A16 2.08322 0.00003 -0.00004 0.00052 0.00041 2.08363 A17 2.10202 0.00004 -0.00011 -0.00014 -0.00022 2.10180 A18 2.09794 -0.00008 0.00016 -0.00038 -0.00020 2.09775 A19 1.95815 -0.00018 0.00181 0.00039 0.00222 1.96037 A20 1.83201 -0.00001 0.00120 -0.00118 -0.00005 1.83196 A21 1.94123 0.00024 0.00183 0.00082 0.00267 1.94390 A22 1.95387 0.00066 -0.00329 0.00528 0.00200 1.95587 A23 1.82105 -0.00039 0.00310 0.00029 0.00332 1.82437 A24 1.94277 -0.00005 0.00046 -0.00049 0.00004 1.94280 A25 1.83373 -0.00005 0.00108 -0.00208 -0.00118 1.83255 A26 1.94854 0.00015 -0.00112 0.00466 0.00362 1.95216 A27 1.95982 -0.00011 -0.00130 -0.00116 -0.00248 1.95733 A28 1.81314 0.00025 0.00113 0.00898 0.01010 1.82324 A29 1.71487 -0.00012 -0.00166 0.00248 0.00073 1.71560 A30 1.91249 -0.00037 -0.00429 -0.00039 -0.00463 1.90786 A31 1.91108 0.00048 0.00686 -0.00129 0.00555 1.91663 A32 1.89819 0.00135 -0.00194 0.00508 0.00318 1.90136 A33 2.07861 -0.00056 -0.00037 0.00202 0.00162 2.08023 A34 3.77324 0.00023 0.00303 -0.00036 0.00262 3.77586 A35 3.78227 0.00010 -0.00004 0.00258 0.00244 3.78471 A36 3.61306 0.00123 -0.00360 0.00756 0.00391 3.61697 A37 4.15814 0.00026 0.00394 0.00704 0.01102 4.16915 A38 4.14285 0.00018 0.00040 0.01078 0.01118 4.15403 A39 1.99100 -0.00037 -0.00003 -0.00588 -0.00593 1.98506 D1 0.01134 -0.00019 0.00415 0.00083 0.00497 0.01632 D2 -3.12619 -0.00019 0.00349 0.00238 0.00587 -3.12032 D3 -3.13024 -0.00023 0.00494 0.00272 0.00766 -3.12258 D4 0.01542 -0.00023 0.00428 0.00426 0.00856 0.02397 D5 -0.00892 0.00012 -0.00246 -0.00022 -0.00268 -0.01160 D6 3.13092 0.00012 -0.00302 -0.00004 -0.00306 3.12786 D7 3.13266 0.00017 -0.00334 -0.00229 -0.00563 3.12703 D8 -0.01068 0.00016 -0.00391 -0.00211 -0.00601 -0.01669 D9 -2.26696 -0.00028 -0.00093 0.00061 -0.00031 -2.26727 D10 -0.14119 0.00042 -0.00317 0.00652 0.00336 -0.13783 D11 1.98386 0.00016 -0.00711 -0.00053 -0.00765 1.97620 D12 0.87465 -0.00033 -0.00010 0.00259 0.00251 0.87716 D13 3.00041 0.00037 -0.00233 0.00850 0.00618 3.00660 D14 -1.15772 0.00012 -0.00628 0.00145 -0.00483 -1.16256 D15 -0.00594 0.00013 -0.00281 -0.00073 -0.00355 -0.00948 D16 3.13428 0.00014 -0.00401 0.00020 -0.00381 3.13047 D17 3.13118 0.00013 -0.00209 -0.00242 -0.00452 3.12666 D18 -0.01178 0.00013 -0.00329 -0.00148 -0.00479 -0.01657 D19 -2.00647 0.00005 -0.00235 -0.00987 -0.01225 -2.01872 D20 0.11895 -0.00014 -0.00311 -0.01285 -0.01596 0.10298 D21 2.25928 -0.00032 -0.00350 -0.02363 -0.02714 2.23214 D22 1.13939 0.00006 -0.00304 -0.00825 -0.01131 1.12808 D23 -3.01837 -0.00013 -0.00380 -0.01123 -0.01503 -3.03340 D24 -0.87804 -0.00031 -0.00419 -0.02201 -0.02620 -0.90424 D25 -0.00169 0.00000 -0.00011 0.00002 -0.00010 -0.00179 D26 3.14140 -0.00002 -0.00036 -0.00025 -0.00061 3.14079 D27 3.14127 -0.00001 0.00109 -0.00091 0.00017 3.14144 D28 0.00118 -0.00002 0.00084 -0.00118 -0.00034 0.00084 D29 0.00408 -0.00006 0.00180 0.00059 0.00239 0.00647 D30 -3.13649 -0.00004 0.00120 0.00147 0.00267 -3.13382 D31 -3.13903 -0.00005 0.00205 0.00086 0.00290 -3.13612 D32 0.00359 -0.00003 0.00145 0.00173 0.00318 0.00677 D33 0.00130 0.00000 -0.00048 -0.00048 -0.00096 0.00034 D34 -3.13855 0.00001 0.00008 -0.00067 -0.00058 -3.13913 D35 -3.14132 -0.00002 0.00011 -0.00135 -0.00124 3.14063 D36 0.00202 -0.00002 0.00067 -0.00154 -0.00086 0.00116 D37 0.18410 -0.00048 0.00098 -0.01232 -0.01137 0.17272 D38 -1.80865 -0.00084 -0.00448 -0.01189 -0.01637 -1.82502 D39 2.31265 -0.00033 0.00210 -0.00961 -0.00756 2.30509 D40 0.31990 -0.00069 -0.00336 -0.00918 -0.01255 0.30735 D41 -0.17651 0.00034 0.00122 0.01449 0.01570 -0.16081 D42 1.81735 0.00003 -0.00208 0.01477 0.01267 1.83002 D43 -2.16750 0.00071 0.00125 0.02037 0.02163 -2.14587 D44 1.93776 0.00018 0.00173 0.01191 0.01360 1.95137 D45 -2.35156 -0.00013 -0.00157 0.01219 0.01057 -2.34099 D46 -0.05323 0.00055 0.00175 0.01779 0.01953 -0.03370 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.042020 0.001800 NO RMS Displacement 0.010628 0.001200 NO Predicted change in Energy=-7.646252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.477246 -1.050609 0.148213 2 6 0 -2.063263 -1.034537 0.017849 3 6 0 -1.383780 0.176959 -0.076775 4 6 0 -2.109581 1.377376 -0.053612 5 6 0 -3.500197 1.361437 0.060938 6 6 0 -4.191754 0.144847 0.162374 7 6 0 -4.090713 -2.402194 0.266198 8 6 0 -1.410734 -2.376132 -0.013196 9 1 0 -0.298898 0.195005 -0.166458 10 1 0 -1.579741 2.326870 -0.126786 11 1 0 -4.056901 2.298069 0.070863 12 1 0 -5.276562 0.137529 0.249223 13 1 0 -4.932911 -2.545827 -0.441341 14 1 0 -0.748984 -2.522876 0.864375 15 16 0 -2.755697 -3.542003 -0.041923 16 1 0 -4.540463 -2.556297 1.269491 17 1 0 -0.739375 -2.488190 -0.887995 18 8 0 -2.896382 -4.095411 -1.370409 19 8 0 -2.624023 -4.438197 1.084921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420070 0.000000 3 C 2.437240 1.392254 0.000000 4 C 2.793984 2.413415 1.402970 0.000000 5 C 2.413733 2.794159 2.429233 1.395416 0.000000 6 C 1.392780 2.437685 2.818323 2.429243 1.403079 7 C 1.488974 2.458193 3.754616 4.279288 3.815200 8 C 2.460393 1.492191 2.554024 3.818225 4.282612 9 H 3.428187 2.158408 1.088732 2.165481 3.414760 10 H 3.883749 3.399083 2.159403 1.089782 2.157649 11 H 3.399357 3.883769 3.415623 2.157597 1.089632 12 H 2.158568 3.428201 3.906608 3.414483 2.165381 13 H 2.168459 3.275627 4.488073 4.849025 4.191857 14 H 3.181803 2.158493 2.928795 4.231535 4.827274 15 S 2.600736 2.602004 3.964095 4.961642 4.960704 16 H 2.157497 3.165262 4.387228 4.809737 4.229822 17 H 3.261334 2.164795 2.859433 4.185243 4.831380 18 O 3.451729 3.462702 4.713237 5.683697 5.673670 19 O 3.616789 3.610817 4.918069 5.948260 5.954156 6 7 8 9 10 6 C 0.000000 7 C 2.551157 0.000000 8 C 3.757689 2.694629 0.000000 9 H 3.907042 4.616329 2.805425 0.000000 10 H 3.415765 5.368748 4.707408 2.487365 0.000000 11 H 2.159381 4.704441 5.371910 4.312979 2.485199 12 H 1.088304 2.802983 4.618655 4.995321 4.312897 13 H 2.855435 1.109297 3.552159 5.390899 5.923332 14 H 4.411600 3.396988 1.108864 2.941441 5.019223 15 S 3.961926 1.782238 1.780170 4.473991 5.986129 16 H 2.939981 1.110235 3.387175 5.255710 5.878842 17 H 4.467110 3.545563 1.108401 2.813214 4.946762 18 O 4.691183 2.640434 2.646715 5.157916 6.672768 19 O 4.930838 2.639469 2.632498 5.332796 6.951611 11 12 13 14 15 11 H 0.000000 12 H 2.487432 0.000000 13 H 4.949048 2.792020 0.000000 14 H 5.900296 5.287261 4.382997 0.000000 15 S 5.984338 4.469730 2.427378 2.426291 0.000000 16 H 5.023486 2.973127 1.755299 3.813207 2.424214 17 H 5.902005 5.364115 4.217649 1.752740 2.427326 18 O 6.655874 5.119204 2.722467 3.475406 1.446004 19 O 6.961231 5.354589 3.352835 2.689398 1.445780 16 17 18 19 16 H 0.000000 17 H 4.371230 0.000000 18 O 3.470007 2.732867 0.000000 19 O 2.692277 3.353628 2.494059 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695245 -0.708828 -0.069308 2 6 0 0.696332 0.711217 -0.060896 3 6 0 1.900156 1.408993 -0.013070 4 6 0 3.107668 0.696522 0.038176 5 6 0 3.106320 -0.698883 0.043511 6 6 0 1.897591 -1.409327 -0.010114 7 6 0 -0.649036 -1.344313 -0.147475 8 6 0 -0.651724 1.349885 -0.099386 9 1 0 1.906815 2.497698 -0.016859 10 1 0 4.051187 1.240625 0.074909 11 1 0 4.048308 -1.244522 0.090786 12 1 0 1.901627 -2.497602 -0.003402 13 1 0 -0.792189 -2.124074 0.628425 14 1 0 -0.795355 1.932220 -1.032035 15 16 0 -1.804868 0.000203 0.033367 16 1 0 -0.787996 -1.880186 -1.109842 17 1 0 -0.779643 2.092702 0.713272 18 8 0 -2.371179 -0.031633 1.363482 19 8 0 -2.690093 0.025171 -1.109450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5242430 0.6779281 0.6021808 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 341.0876023586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001724 0.000847 0.000312 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101217850932 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190959 0.000855650 0.000386058 2 6 -0.000028794 -0.000830925 0.000177181 3 6 0.000328606 0.000365048 0.000021093 4 6 0.000122230 0.000010575 0.000121917 5 6 -0.000153212 -0.000178080 -0.000119635 6 6 0.000252646 0.000324911 0.000062186 7 6 0.000477875 -0.002206664 -0.001189233 8 6 -0.001208119 0.000771172 -0.001056657 9 1 -0.000162079 0.000032932 -0.000217069 10 1 -0.000079397 -0.000195324 -0.000049053 11 1 0.000053186 -0.000124226 0.000065556 12 1 -0.000021220 0.000034905 0.000218977 13 1 -0.000034101 0.000697716 0.000290026 14 1 0.000625733 -0.000263990 0.000140275 15 16 -0.000417669 0.001423683 0.000477907 16 1 -0.000670072 0.000253865 -0.000277317 17 1 0.000418312 0.000331297 -0.000155834 18 8 0.000489707 -0.000364200 0.000659259 19 8 -0.000184591 -0.000938346 0.000444364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206664 RMS 0.000567113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911178 RMS 0.000283411 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -6.46D-05 DEPred=-7.65D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 4.6550D+00 2.2262D-01 Trust test= 8.45D-01 RLast= 7.42D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00456 0.01579 0.01811 0.02084 0.02122 Eigenvalues --- 0.02129 0.02170 0.02188 0.02239 0.02436 Eigenvalues --- 0.02693 0.03128 0.03280 0.05837 0.07205 Eigenvalues --- 0.07554 0.08307 0.09492 0.10650 0.12706 Eigenvalues --- 0.14730 0.16000 0.16005 0.16007 0.16038 Eigenvalues --- 0.18010 0.19247 0.22001 0.22170 0.22841 Eigenvalues --- 0.23018 0.24594 0.26503 0.29838 0.31981 Eigenvalues --- 0.33655 0.33795 0.33877 0.34169 0.36222 Eigenvalues --- 0.37911 0.41037 0.41986 0.44838 0.46936 Eigenvalues --- 0.47843 0.49849 0.52588 0.58210 0.65341 Eigenvalues --- 1.07769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-2.32456024D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13957 0.06349 -0.33931 0.13625 Iteration 1 RMS(Cart)= 0.01045271 RMS(Int)= 0.00005714 Iteration 2 RMS(Cart)= 0.00007030 RMS(Int)= 0.00002046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68354 -0.00017 -0.00071 0.00052 -0.00018 2.68336 R2 2.63197 0.00003 -0.00002 0.00061 0.00059 2.63256 R3 2.81375 0.00079 -0.00023 0.00086 0.00065 2.81440 R4 2.63098 0.00029 -0.00028 0.00126 0.00097 2.63195 R5 2.81983 -0.00069 0.00023 -0.00108 -0.00086 2.81898 R6 2.65123 -0.00023 -0.00010 0.00011 0.00001 2.65124 R7 2.05741 -0.00014 0.00031 -0.00016 0.00016 2.05756 R8 2.63695 -0.00004 -0.00002 0.00053 0.00052 2.63747 R9 2.05939 -0.00021 -0.00008 -0.00037 -0.00044 2.05895 R10 2.65144 -0.00030 -0.00031 -0.00001 -0.00032 2.65112 R11 2.05911 -0.00013 -0.00010 -0.00018 -0.00028 2.05883 R12 2.05660 0.00004 0.00028 0.00032 0.00061 2.05720 R13 2.09627 -0.00025 -0.00180 -0.00124 -0.00305 2.09322 R14 3.36794 -0.00026 0.00054 0.00060 0.00113 3.36907 R15 2.09804 -0.00001 0.00096 -0.00038 0.00059 2.09863 R16 2.09545 0.00052 -0.00039 0.00127 0.00088 2.09633 R17 3.36403 0.00033 0.00161 0.00216 0.00375 3.36778 R18 2.09457 0.00034 0.00164 -0.00156 0.00008 2.09465 R19 2.73255 -0.00051 -0.00057 -0.00008 -0.00065 2.73191 R20 2.73213 0.00091 -0.00011 0.00238 0.00227 2.73440 A1 2.09674 -0.00006 -0.00049 -0.00028 -0.00077 2.09597 A2 2.01284 -0.00011 0.00069 0.00005 0.00070 2.01354 A3 2.17360 0.00018 -0.00020 0.00023 0.00006 2.17366 A4 2.09675 0.00002 0.00034 -0.00002 0.00034 2.09709 A5 2.01214 0.00014 0.00076 0.00108 0.00178 2.01392 A6 2.17428 -0.00016 -0.00110 -0.00106 -0.00212 2.17216 A7 2.08396 -0.00008 0.00007 -0.00003 0.00004 2.08400 A8 2.10173 0.00009 0.00004 0.00020 0.00024 2.10198 A9 2.09749 0.00000 -0.00011 -0.00018 -0.00028 2.09721 A10 2.10265 0.00002 -0.00025 -0.00003 -0.00028 2.10237 A11 2.08616 -0.00004 -0.00014 -0.00017 -0.00031 2.08585 A12 2.09437 0.00002 0.00039 0.00020 0.00059 2.09496 A13 2.10253 0.00007 -0.00015 0.00010 -0.00005 2.10248 A14 2.09449 -0.00001 0.00037 0.00009 0.00046 2.09495 A15 2.08617 -0.00006 -0.00022 -0.00019 -0.00041 2.08575 A16 2.08363 0.00004 0.00043 0.00029 0.00071 2.08434 A17 2.10180 0.00001 -0.00027 -0.00011 -0.00038 2.10142 A18 2.09775 -0.00005 -0.00015 -0.00018 -0.00033 2.09742 A19 1.96037 -0.00032 0.00107 0.00040 0.00146 1.96184 A20 1.83196 -0.00004 -0.00049 0.00102 0.00048 1.83244 A21 1.94390 -0.00005 -0.00107 -0.00002 -0.00107 1.94283 A22 1.95587 0.00067 0.00129 0.00441 0.00572 1.96158 A23 1.82437 -0.00039 -0.00090 -0.00501 -0.00591 1.81846 A24 1.94280 -0.00012 0.00329 0.00005 0.00336 1.94616 A25 1.83255 0.00018 -0.00062 0.00047 -0.00023 1.83232 A26 1.95216 -0.00036 -0.00262 -0.00308 -0.00567 1.94649 A27 1.95733 -0.00005 0.00008 -0.00204 -0.00193 1.95540 A28 1.82324 0.00000 0.00223 -0.00128 0.00094 1.82418 A29 1.71560 -0.00006 0.00069 0.00050 0.00110 1.71671 A30 1.90786 0.00035 0.00037 -0.00117 -0.00079 1.90707 A31 1.91663 -0.00041 -0.00205 -0.00011 -0.00214 1.91449 A32 1.90136 0.00054 0.00043 0.00228 0.00275 1.90411 A33 2.08023 -0.00048 0.00124 -0.00129 -0.00007 2.08017 A34 3.77586 -0.00009 -0.00156 0.00100 -0.00059 3.77527 A35 3.78471 -0.00018 -0.00324 -0.00261 -0.00590 3.77881 A36 3.61697 0.00048 0.00112 0.00278 0.00385 3.62082 A37 4.16915 -0.00012 0.00074 0.00021 0.00097 4.17012 A38 4.15403 -0.00032 0.00476 -0.00567 -0.00090 4.15313 A39 1.98506 0.00030 -0.00044 0.00109 0.00065 1.98571 D1 0.01632 -0.00015 0.00337 -0.00320 0.00018 0.01649 D2 -3.12032 -0.00012 0.00435 -0.00392 0.00045 -3.11987 D3 -3.12258 -0.00025 0.00486 -0.00251 0.00236 -3.12022 D4 0.02397 -0.00022 0.00584 -0.00324 0.00263 0.02660 D5 -0.01160 0.00007 -0.00197 0.00240 0.00043 -0.01118 D6 3.12786 0.00012 -0.00224 0.00393 0.00168 3.12954 D7 3.12703 0.00019 -0.00361 0.00165 -0.00197 3.12506 D8 -0.01669 0.00023 -0.00388 0.00317 -0.00071 -0.01740 D9 -2.26727 -0.00014 -0.00290 0.00543 0.00254 -2.26473 D10 -0.13783 0.00047 -0.00103 0.01170 0.01070 -0.12713 D11 1.97620 0.00059 -0.00178 0.01150 0.00973 1.98593 D12 0.87716 -0.00025 -0.00133 0.00615 0.00483 0.88199 D13 3.00660 0.00036 0.00053 0.01243 0.01299 3.01959 D14 -1.16256 0.00048 -0.00021 0.01222 0.01202 -1.15053 D15 -0.00948 0.00012 -0.00237 0.00204 -0.00033 -0.00982 D16 3.13047 0.00016 -0.00238 0.00309 0.00071 3.13118 D17 3.12666 0.00009 -0.00345 0.00285 -0.00062 3.12605 D18 -0.01657 0.00013 -0.00346 0.00389 0.00042 -0.01614 D19 -2.01872 -0.00014 -0.00911 -0.00491 -0.01400 -2.03272 D20 0.10298 -0.00016 -0.00757 -0.00705 -0.01462 0.08836 D21 2.23214 0.00017 -0.01233 -0.00138 -0.01372 2.21842 D22 1.12808 -0.00011 -0.00807 -0.00567 -0.01373 1.11435 D23 -3.03340 -0.00013 -0.00653 -0.00782 -0.01435 -3.04774 D24 -0.90424 0.00019 -0.01130 -0.00215 -0.01344 -0.91769 D25 -0.00179 -0.00002 0.00003 -0.00016 -0.00014 -0.00193 D26 3.14079 0.00000 -0.00021 -0.00008 -0.00029 3.14050 D27 3.14144 -0.00007 0.00004 -0.00120 -0.00117 3.14026 D28 0.00084 -0.00004 -0.00020 -0.00113 -0.00133 -0.00049 D29 0.00647 -0.00005 0.00136 -0.00062 0.00075 0.00721 D30 -3.13382 -0.00005 0.00176 -0.00159 0.00017 -3.13365 D31 -3.13612 -0.00008 0.00160 -0.00070 0.00091 -3.13522 D32 0.00677 -0.00007 0.00200 -0.00167 0.00033 0.00710 D33 0.00034 0.00003 -0.00037 -0.00052 -0.00089 -0.00055 D34 -3.13913 -0.00002 -0.00010 -0.00204 -0.00214 -3.14127 D35 3.14063 0.00002 -0.00077 0.00045 -0.00032 3.14032 D36 0.00116 -0.00002 -0.00050 -0.00107 -0.00157 -0.00041 D37 0.17272 -0.00051 -0.00310 -0.01383 -0.01694 0.15579 D38 -1.82502 -0.00014 -0.00126 -0.01355 -0.01481 -1.83983 D39 2.30509 -0.00055 -0.00138 -0.01017 -0.01155 2.29354 D40 0.30735 -0.00018 0.00045 -0.00990 -0.00942 0.29792 D41 -0.16081 0.00036 0.00600 0.01224 0.01823 -0.14258 D42 1.83002 0.00059 0.00605 0.01113 0.01718 1.84720 D43 -2.14587 0.00006 0.00643 0.01114 0.01758 -2.12829 D44 1.95137 0.00031 0.00964 0.01145 0.02109 1.97245 D45 -2.34099 0.00053 0.00970 0.01034 0.02003 -2.32096 D46 -0.03370 0.00000 0.01008 0.01036 0.02044 -0.01326 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.043088 0.001800 NO RMS Displacement 0.010452 0.001200 NO Predicted change in Energy=-4.723783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.477992 -1.051168 0.143136 2 6 0 -2.063937 -1.034951 0.014647 3 6 0 -1.383342 0.176953 -0.074151 4 6 0 -2.108429 1.377733 -0.047383 5 6 0 -3.499513 1.361825 0.064791 6 6 0 -4.191456 0.145225 0.161033 7 6 0 -4.092782 -2.402799 0.257988 8 6 0 -1.409596 -2.375025 -0.021719 9 1 0 -0.298311 0.194949 -0.163047 10 1 0 -1.577675 2.326810 -0.115700 11 1 0 -4.056270 2.298223 0.077449 12 1 0 -5.276575 0.138318 0.248049 13 1 0 -4.931480 -2.546771 -0.451111 14 1 0 -0.736515 -2.522682 0.847633 15 16 0 -2.754459 -3.544343 -0.032318 16 1 0 -4.552500 -2.553575 1.257606 17 1 0 -0.749234 -2.481331 -0.905612 18 8 0 -2.892821 -4.115684 -1.353063 19 8 0 -2.624316 -4.425888 1.107723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437838 1.392769 0.000000 4 C 2.794916 2.413892 1.402976 0.000000 5 C 2.414360 2.794267 2.429281 1.395690 0.000000 6 C 1.393092 2.437330 2.818124 2.429303 1.402912 7 C 1.489317 2.458950 3.755862 4.280576 3.815978 8 C 2.461308 1.491738 2.552652 3.817358 4.282440 9 H 3.428837 2.159089 1.088815 2.165384 3.414851 10 H 3.884448 3.399247 2.159023 1.089548 2.158063 11 H 3.399579 3.883733 3.415745 2.158001 1.089486 12 H 2.158885 3.428130 3.906734 3.414758 2.165295 13 H 2.168545 3.274956 4.488881 4.851221 4.194498 14 H 3.190198 2.160846 2.925081 4.230419 4.830776 15 S 2.601962 2.603089 3.966075 4.964314 4.963368 16 H 2.157276 3.169245 4.390094 4.809539 4.226340 17 H 3.254437 2.160402 2.856553 4.180472 4.824476 18 O 3.460101 3.471109 4.726613 5.700676 5.690474 19 O 3.612192 3.606562 4.911516 5.939902 5.945696 6 7 8 9 10 6 C 0.000000 7 C 2.551776 0.000000 8 C 3.758165 2.697869 0.000000 9 H 3.906926 4.617746 2.803514 0.000000 10 H 3.415808 5.369787 4.705777 2.486734 0.000000 11 H 2.158856 4.704629 5.371589 4.313219 2.486274 12 H 1.088624 2.803344 4.619870 4.995530 4.313197 13 H 2.858181 1.107684 3.552118 5.391314 5.925564 14 H 4.418796 3.409777 1.109330 2.932408 5.015291 15 S 3.964247 1.782837 1.782154 4.475719 5.988507 16 H 2.935362 1.110546 3.398000 5.260301 5.878241 17 H 4.459307 3.541108 1.108442 2.813753 4.942519 18 O 4.704708 2.639956 2.646191 5.170027 6.690770 19 O 4.924147 2.640328 2.637655 5.327034 6.941985 11 12 13 14 15 11 H 0.000000 12 H 2.486652 0.000000 13 H 4.951700 2.796000 0.000000 14 H 5.903819 5.296467 4.391474 0.000000 15 S 5.986847 4.472322 2.431040 2.426974 0.000000 16 H 5.017864 2.964756 1.750253 3.838069 2.424557 17 H 5.894661 5.356333 4.207379 1.753778 2.431782 18 O 6.673693 5.132482 2.726011 3.468482 1.445663 19 O 6.951663 5.348410 3.359174 2.693257 1.446980 16 17 18 19 16 H 0.000000 17 H 4.376022 0.000000 18 O 3.465590 2.732451 0.000000 19 O 2.691824 3.369088 2.494752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695382 -0.709390 -0.061078 2 6 0 0.696919 0.710566 -0.054291 3 6 0 1.901392 1.408710 -0.013713 4 6 0 3.109217 0.696399 0.032276 5 6 0 3.107613 -0.699269 0.039774 6 6 0 1.898624 -1.409405 -0.007287 7 6 0 -0.649183 -1.345648 -0.134473 8 6 0 -0.649605 1.351783 -0.085855 9 1 0 1.908216 2.497495 -0.018117 10 1 0 4.052507 1.240800 0.063027 11 1 0 4.049343 -1.245391 0.083078 12 1 0 1.902870 -2.498002 -0.000907 13 1 0 -0.791924 -2.121900 0.642714 14 1 0 -0.795364 1.946295 -1.011016 15 16 0 -1.806124 0.000812 0.029976 16 1 0 -0.786042 -1.890904 -1.092219 17 1 0 -0.770611 2.084365 0.737143 18 8 0 -2.388689 -0.029680 1.352711 19 8 0 -2.677958 0.023651 -1.124640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5231851 0.6773157 0.6015393 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 341.0155197735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000746 0.000099 Ang= 0.09 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) = -0.101291854255 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288419 0.000849164 0.000363358 2 6 0.000014211 -0.000376358 0.000357357 3 6 0.000005345 0.000316893 -0.000042556 4 6 0.000003585 -0.000255143 0.000117201 5 6 0.000038499 -0.000275698 -0.000098715 6 6 0.000096201 0.000103141 0.000112450 7 6 0.001148635 -0.001830006 -0.000099929 8 6 -0.001763922 0.000084596 -0.000510971 9 1 -0.000226596 -0.000012982 -0.000156726 10 1 -0.000089086 -0.000079672 -0.000063345 11 1 0.000073494 -0.000034991 0.000061753 12 1 0.000122306 0.000020187 0.000145156 13 1 -0.000178046 0.000460235 -0.000521793 14 1 0.000422270 -0.000039357 -0.000127179 15 16 -0.000233873 0.001600316 0.000735952 16 1 -0.000478283 0.000228966 -0.000160948 17 1 0.000347011 -0.000215065 -0.000126508 18 8 0.000494486 -0.000542831 0.000472066 19 8 -0.000084655 -0.000001395 -0.000456622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830006 RMS 0.000513716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773380 RMS 0.000239653 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -7.40D-05 DEPred=-4.72D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 4.6550D+00 2.1039D-01 Trust test= 1.57D+00 RLast= 7.01D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= -1 1 1 0 1 0 Eigenvalues --- 0.00344 0.01163 0.01809 0.01829 0.02086 Eigenvalues --- 0.02125 0.02136 0.02187 0.02217 0.02239 Eigenvalues --- 0.02706 0.03136 0.03373 0.05845 0.07149 Eigenvalues --- 0.07488 0.08694 0.09372 0.10128 0.13048 Eigenvalues --- 0.14717 0.16000 0.16005 0.16027 0.16061 Eigenvalues --- 0.18337 0.20276 0.22001 0.22224 0.23113 Eigenvalues --- 0.23165 0.24781 0.26657 0.29957 0.33562 Eigenvalues --- 0.33661 0.33770 0.33805 0.34551 0.35829 Eigenvalues --- 0.37534 0.41440 0.42010 0.44680 0.46969 Eigenvalues --- 0.47886 0.52534 0.55761 0.60191 0.67754 Eigenvalues --- 1.08638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.27054419D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23880 -0.75806 -0.37411 -0.47528 0.36864 Iteration 1 RMS(Cart)= 0.02579073 RMS(Int)= 0.00034139 Iteration 2 RMS(Cart)= 0.00042963 RMS(Int)= 0.00009068 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68336 -0.00042 0.00042 -0.00134 -0.00082 2.68254 R2 2.63256 -0.00021 0.00088 -0.00024 0.00063 2.63320 R3 2.81440 0.00041 -0.00044 0.00026 -0.00015 2.81425 R4 2.63195 -0.00004 0.00180 -0.00019 0.00160 2.63355 R5 2.81898 -0.00040 -0.00369 -0.00018 -0.00378 2.81519 R6 2.65124 -0.00036 -0.00014 -0.00056 -0.00068 2.65056 R7 2.05756 -0.00021 0.00024 -0.00052 -0.00028 2.05729 R8 2.63747 -0.00025 0.00025 0.00012 0.00038 2.63785 R9 2.05895 -0.00011 -0.00106 0.00012 -0.00094 2.05801 R10 2.65112 -0.00034 -0.00083 -0.00027 -0.00110 2.65002 R11 2.05883 -0.00007 -0.00076 0.00021 -0.00055 2.05828 R12 2.05720 -0.00011 0.00107 -0.00025 0.00083 2.05803 R13 2.09322 0.00041 -0.00574 0.00088 -0.00486 2.08836 R14 3.36907 -0.00077 0.00094 -0.00059 0.00023 3.36931 R15 2.09863 0.00002 0.00072 0.00081 0.00153 2.10016 R16 2.09633 0.00016 0.00209 0.00077 0.00286 2.09919 R17 3.36778 -0.00074 0.00507 0.00072 0.00572 3.37351 R18 2.09465 0.00033 0.00173 -0.00165 0.00008 2.09474 R19 2.73191 -0.00026 -0.00092 0.00015 -0.00077 2.73114 R20 2.73440 -0.00037 0.00096 -0.00153 -0.00057 2.73383 A1 2.09597 0.00011 -0.00135 0.00039 -0.00089 2.09508 A2 2.01354 -0.00021 0.00122 0.00022 0.00128 2.01482 A3 2.17366 0.00011 0.00010 -0.00059 -0.00039 2.17328 A4 2.09709 -0.00005 0.00041 -0.00016 0.00029 2.09738 A5 2.01392 -0.00004 0.00345 -0.00007 0.00327 2.01719 A6 2.17216 0.00009 -0.00386 0.00022 -0.00357 2.16859 A7 2.08400 -0.00005 -0.00025 0.00024 0.00000 2.08400 A8 2.10198 0.00002 0.00082 -0.00058 0.00024 2.10222 A9 2.09721 0.00003 -0.00057 0.00034 -0.00024 2.09697 A10 2.10237 0.00004 -0.00016 -0.00012 -0.00024 2.10213 A11 2.08585 0.00002 -0.00070 0.00034 -0.00038 2.08547 A12 2.09496 -0.00006 0.00086 -0.00022 0.00062 2.09559 A13 2.10248 0.00003 0.00017 -0.00023 -0.00003 2.10245 A14 2.09495 -0.00006 0.00067 -0.00022 0.00043 2.09538 A15 2.08575 0.00002 -0.00084 0.00045 -0.00040 2.08535 A16 2.08434 -0.00008 0.00100 -0.00006 0.00094 2.08529 A17 2.10142 0.00005 -0.00039 -0.00014 -0.00053 2.10089 A18 2.09742 0.00002 -0.00061 0.00020 -0.00041 2.09701 A19 1.96184 -0.00033 0.00099 -0.00104 -0.00005 1.96179 A20 1.83244 0.00005 -0.00038 0.00232 0.00157 1.83401 A21 1.94283 -0.00008 -0.00125 -0.00013 -0.00119 1.94164 A22 1.96158 0.00032 0.01072 -0.00107 0.00980 1.97138 A23 1.81846 -0.00009 -0.00812 -0.00077 -0.00890 1.80956 A24 1.94616 -0.00023 0.00271 0.00190 0.00466 1.95082 A25 1.83232 0.00022 -0.00169 0.00173 -0.00020 1.83211 A26 1.94649 0.00012 -0.00326 0.00020 -0.00297 1.94352 A27 1.95540 0.00010 -0.00253 0.00079 -0.00165 1.95375 A28 1.82418 -0.00010 0.00472 0.00309 0.00769 1.83186 A29 1.71671 0.00004 0.00305 -0.00059 0.00198 1.71869 A30 1.90707 0.00052 0.00039 0.00044 0.00091 1.90798 A31 1.91449 -0.00033 -0.00535 -0.00076 -0.00600 1.90849 A32 1.90411 0.00014 0.00670 -0.00048 0.00642 1.91053 A33 2.08017 -0.00038 0.00071 -0.00333 -0.00272 2.07745 A34 3.77527 -0.00003 -0.00162 0.00219 0.00038 3.77565 A35 3.77881 0.00034 -0.00495 0.00192 -0.00317 3.77563 A36 3.62082 0.00018 0.00975 -0.00108 0.00841 3.62922 A37 4.17012 -0.00015 0.00315 -0.00210 0.00109 4.17121 A38 4.15313 -0.00005 0.00287 0.00828 0.01117 4.16429 A39 1.98571 0.00017 -0.00214 0.00542 0.00327 1.98898 D1 0.01649 -0.00014 -0.00203 -0.00487 -0.00687 0.00962 D2 -3.11987 -0.00010 -0.00093 -0.00480 -0.00567 -3.12554 D3 -3.12022 -0.00027 0.00089 -0.00821 -0.00731 -3.12753 D4 0.02660 -0.00023 0.00198 -0.00813 -0.00611 0.02050 D5 -0.01118 0.00006 0.00199 0.00254 0.00451 -0.00666 D6 3.12954 0.00008 0.00395 0.00185 0.00579 3.13533 D7 3.12506 0.00020 -0.00119 0.00620 0.00500 3.13006 D8 -0.01740 0.00022 0.00077 0.00551 0.00627 -0.01113 D9 -2.26473 0.00012 0.00476 0.01801 0.02286 -2.24187 D10 -0.12713 0.00035 0.01824 0.01762 0.03593 -0.09121 D11 1.98593 0.00050 0.01509 0.01972 0.03484 2.02077 D12 0.88199 -0.00002 0.00782 0.01451 0.02240 0.90439 D13 3.01959 0.00021 0.02130 0.01412 0.03547 3.05505 D14 -1.15053 0.00036 0.01815 0.01622 0.03438 -1.11616 D15 -0.00982 0.00012 0.00105 0.00377 0.00482 -0.00499 D16 3.13118 0.00014 0.00330 0.00308 0.00639 3.13756 D17 3.12605 0.00007 -0.00013 0.00369 0.00354 3.12958 D18 -0.01614 0.00010 0.00212 0.00300 0.00510 -0.01104 D19 -2.03272 -0.00016 -0.01872 -0.00895 -0.02761 -2.06033 D20 0.08836 -0.00002 -0.02124 -0.00586 -0.02714 0.06123 D21 2.21842 0.00003 -0.02412 -0.01413 -0.03830 2.18012 D22 1.11435 -0.00012 -0.01759 -0.00886 -0.02637 1.08799 D23 -3.04774 0.00002 -0.02011 -0.00578 -0.02590 -3.07364 D24 -0.91769 0.00007 -0.02298 -0.01405 -0.03706 -0.95475 D25 -0.00193 -0.00002 -0.00013 -0.00042 -0.00055 -0.00247 D26 3.14050 0.00001 -0.00029 -0.00043 -0.00071 3.13979 D27 3.14026 -0.00005 -0.00237 0.00027 -0.00211 3.13816 D28 -0.00049 -0.00002 -0.00253 0.00026 -0.00227 -0.00277 D29 0.00721 -0.00006 0.00011 -0.00190 -0.00179 0.00543 D30 -3.13365 -0.00004 -0.00004 -0.00128 -0.00132 -3.13497 D31 -3.13522 -0.00008 0.00027 -0.00189 -0.00162 -3.13684 D32 0.00710 -0.00006 0.00012 -0.00127 -0.00115 0.00596 D33 -0.00055 0.00004 -0.00105 0.00081 -0.00023 -0.00078 D34 -3.14127 0.00002 -0.00300 0.00150 -0.00150 3.14041 D35 3.14032 0.00002 -0.00090 0.00019 -0.00070 3.13961 D36 -0.00041 0.00000 -0.00285 0.00088 -0.00197 -0.00238 D37 0.15579 -0.00031 -0.02686 -0.01837 -0.04524 0.11054 D38 -1.83983 -0.00013 -0.02245 -0.01740 -0.03979 -1.87962 D39 2.29354 -0.00050 -0.01975 -0.01873 -0.03850 2.25505 D40 0.29792 -0.00032 -0.01535 -0.01777 -0.03304 0.26489 D41 -0.14258 0.00018 0.02780 0.01437 0.04222 -0.10036 D42 1.84720 0.00066 0.02789 0.01434 0.04220 1.88940 D43 -2.12829 0.00000 0.02995 0.00895 0.03895 -2.08934 D44 1.97245 0.00010 0.02862 0.01821 0.04683 2.01928 D45 -2.32096 0.00059 0.02871 0.01818 0.04681 -2.27415 D46 -0.01326 -0.00007 0.03076 0.01279 0.04356 0.03030 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.098063 0.001800 NO RMS Displacement 0.025780 0.001200 NO Predicted change in Energy=-9.147334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.478654 -1.051716 0.135670 2 6 0 -2.064947 -1.035353 0.008171 3 6 0 -1.383135 0.177276 -0.074492 4 6 0 -2.106824 1.378178 -0.036601 5 6 0 -3.497764 1.362373 0.079801 6 6 0 -4.190107 0.145987 0.166986 7 6 0 -4.096527 -2.403156 0.234015 8 6 0 -1.407686 -2.371524 -0.036168 9 1 0 -0.298688 0.195157 -0.168594 10 1 0 -1.575264 2.326618 -0.099390 11 1 0 -4.053980 2.298565 0.102406 12 1 0 -5.275275 0.139607 0.258777 13 1 0 -4.918082 -2.544449 -0.491492 14 1 0 -0.711101 -2.516600 0.816885 15 16 0 -2.750691 -3.547293 -0.008105 16 1 0 -4.588152 -2.550475 1.219771 17 1 0 -0.777953 -2.481762 -0.941721 18 8 0 -2.875080 -4.163287 -1.309584 19 8 0 -2.627296 -4.392326 1.159615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419540 0.000000 3 C 2.438399 1.393617 0.000000 4 C 2.795708 2.414309 1.402615 0.000000 5 C 2.414811 2.794134 2.428974 1.395892 0.000000 6 C 1.393427 2.436615 2.817514 2.428953 1.402332 7 C 1.489238 2.459515 3.757167 4.281430 3.815954 8 C 2.461774 1.489736 2.549207 3.814324 4.280638 9 H 3.429206 2.159877 1.088669 2.164791 3.414408 10 H 3.884751 3.399148 2.158056 1.089053 2.158214 11 H 3.399484 3.883315 3.415344 2.158205 1.089194 12 H 2.159225 3.427760 3.906563 3.414730 2.164886 13 H 2.166457 3.266101 4.480795 4.847381 4.196062 14 H 3.204573 2.163564 2.916016 4.224426 4.832723 15 S 2.603556 2.603911 3.968252 4.967458 4.966957 16 H 2.156974 3.182788 4.403167 4.813499 4.218869 17 H 3.240307 2.156559 2.861610 4.181421 4.818532 18 O 3.483523 3.489522 4.753087 5.737468 5.731583 19 O 3.596241 3.593234 4.894100 5.916125 5.919482 6 7 8 9 10 6 C 0.000000 7 C 2.551741 0.000000 8 C 3.757792 2.702566 0.000000 9 H 3.906172 4.619189 2.799155 0.000000 10 H 3.415189 5.370167 4.701555 2.485471 0.000000 11 H 2.157845 4.703755 5.369526 4.312770 2.487075 12 H 1.089061 2.802803 4.620716 4.995213 4.312931 13 H 2.863911 1.105113 3.544023 5.380381 5.920766 14 H 4.428907 3.437109 1.110845 2.914597 5.004308 15 S 3.967731 1.782960 1.785183 4.477053 5.991059 16 H 2.921935 1.111357 3.424145 5.278784 5.882492 17 H 4.447144 3.521572 1.108487 2.827245 4.946286 18 O 4.741244 2.640585 2.642962 5.189960 6.728518 19 O 4.901426 2.640487 2.645937 5.313337 6.916362 11 12 13 14 15 11 H 0.000000 12 H 2.485379 0.000000 13 H 4.955217 2.809742 0.000000 14 H 5.905178 5.310235 4.405826 0.000000 15 S 5.990395 4.476381 2.436584 2.429580 0.000000 16 H 5.004701 2.938059 1.742788 3.898075 2.424374 17 H 5.888470 5.342160 4.165009 1.760220 2.428721 18 O 6.718560 5.170647 2.731989 3.451992 1.445257 19 O 6.922509 5.325572 3.374685 2.703259 1.446678 16 17 18 19 16 H 0.000000 17 H 4.381140 0.000000 18 O 3.454478 2.713078 0.000000 19 O 2.690909 3.389091 2.492148 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696143 -0.710353 -0.042214 2 6 0 0.697462 0.709186 -0.041525 3 6 0 1.902600 1.408466 -0.012903 4 6 0 3.110925 0.697050 0.021241 5 6 0 3.109859 -0.698817 0.029572 6 6 0 1.901101 -1.409029 -0.002634 7 6 0 -0.648329 -1.348825 -0.093001 8 6 0 -0.645501 1.353586 -0.064117 9 1 0 1.908966 2.497112 -0.016030 10 1 0 4.053536 1.242113 0.041922 11 1 0 4.051710 -1.244877 0.062385 12 1 0 1.906227 -2.498064 0.002927 13 1 0 -0.786388 -2.103728 0.702195 14 1 0 -0.791657 1.969597 -0.976885 15 16 0 -1.807534 0.001063 0.020977 16 1 0 -0.783908 -1.928085 -1.031718 17 1 0 -0.768290 2.060500 0.780832 18 8 0 -2.431219 -0.013074 1.324659 19 8 0 -2.645682 0.010680 -1.158130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5241611 0.6765300 0.6006127 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 340.9592846241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002632 0.001901 0.000027 Ang= 0.37 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) = -0.101409427974 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502342 0.000973992 0.000120647 2 6 0.000277683 0.000938242 0.000307994 3 6 -0.000415560 0.000122191 0.000002483 4 6 -0.000035278 -0.000412913 0.000073109 5 6 0.000150081 -0.000198365 -0.000091019 6 6 -0.000358442 -0.000204632 0.000170214 7 6 0.001675817 -0.001429483 0.002177037 8 6 -0.002538901 -0.002210990 0.000495051 9 1 -0.000160028 -0.000092202 -0.000016245 10 1 -0.000037886 0.000186613 -0.000073668 11 1 0.000055183 0.000146427 0.000075460 12 1 0.000296405 -0.000003546 0.000007873 13 1 -0.000471788 -0.000059931 -0.001832689 14 1 -0.000042629 0.000345312 -0.001058814 15 16 -0.000071165 0.002206122 -0.000137587 16 1 -0.000171045 0.000187969 -0.000088780 17 1 0.000902401 -0.000273955 0.000119013 18 8 0.000250851 -0.000648659 -0.000074227 19 8 0.000191958 0.000427809 -0.000175854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538901 RMS 0.000791413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818667 RMS 0.000371363 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -1.18D-04 DEPred=-9.15D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 4.6550D+00 5.2266D-01 Trust test= 1.29D+00 RLast= 1.74D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 -1 1 1 0 1 0 Eigenvalues --- 0.00289 0.00887 0.01788 0.01809 0.02086 Eigenvalues --- 0.02126 0.02135 0.02187 0.02208 0.02239 Eigenvalues --- 0.02790 0.03152 0.03359 0.05939 0.07211 Eigenvalues --- 0.07509 0.08531 0.09586 0.10043 0.13074 Eigenvalues --- 0.14031 0.16000 0.16005 0.16029 0.16062 Eigenvalues --- 0.18149 0.20216 0.22001 0.22276 0.23096 Eigenvalues --- 0.23174 0.24882 0.26715 0.29832 0.33100 Eigenvalues --- 0.33655 0.33797 0.33851 0.34319 0.36201 Eigenvalues --- 0.38948 0.41523 0.42078 0.44546 0.46928 Eigenvalues --- 0.47911 0.52743 0.58605 0.59478 0.70969 Eigenvalues --- 1.08946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.48825164D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37632 -0.08988 -0.40475 -0.03286 0.15117 Iteration 1 RMS(Cart)= 0.01963745 RMS(Int)= 0.00019818 Iteration 2 RMS(Cart)= 0.00024149 RMS(Int)= 0.00006484 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68254 -0.00045 0.00032 -0.00073 -0.00037 2.68217 R2 2.63320 -0.00023 0.00033 -0.00004 0.00027 2.63347 R3 2.81425 0.00045 0.00043 0.00010 0.00049 2.81474 R4 2.63355 -0.00034 0.00115 -0.00043 0.00072 2.63427 R5 2.81519 0.00073 -0.00240 0.00093 -0.00139 2.81381 R6 2.65056 -0.00022 -0.00027 -0.00037 -0.00062 2.64994 R7 2.05729 -0.00016 -0.00039 -0.00007 -0.00047 2.05682 R8 2.63785 -0.00020 0.00017 -0.00027 -0.00008 2.63777 R9 2.05801 0.00015 -0.00053 0.00033 -0.00019 2.05782 R10 2.65002 -0.00009 -0.00039 -0.00025 -0.00063 2.64939 R11 2.05828 0.00010 -0.00029 0.00018 -0.00011 2.05817 R12 2.05803 -0.00029 0.00024 -0.00037 -0.00013 2.05790 R13 2.08836 0.00156 -0.00124 0.00152 0.00029 2.08865 R14 3.36931 -0.00123 -0.00073 -0.00212 -0.00294 3.36636 R15 2.10016 -0.00003 0.00014 -0.00054 -0.00040 2.09976 R16 2.09919 -0.00088 0.00186 -0.00053 0.00133 2.10053 R17 3.37351 -0.00182 0.00103 -0.00094 0.00009 3.37360 R18 2.09474 0.00044 -0.00046 0.00315 0.00270 2.09743 R19 2.73114 0.00032 -0.00002 0.00068 0.00066 2.73180 R20 2.73383 -0.00038 0.00051 0.00051 0.00102 2.73484 A1 2.09508 0.00030 -0.00015 0.00056 0.00046 2.09553 A2 2.01482 -0.00031 -0.00002 0.00009 -0.00012 2.01470 A3 2.17328 0.00001 0.00016 -0.00064 -0.00033 2.17294 A4 2.09738 -0.00014 -0.00010 -0.00046 -0.00057 2.09681 A5 2.01719 -0.00038 0.00110 -0.00011 0.00092 2.01811 A6 2.16859 0.00051 -0.00100 0.00058 -0.00034 2.16825 A7 2.08400 0.00005 -0.00016 0.00026 0.00009 2.08409 A8 2.10222 -0.00012 0.00026 -0.00062 -0.00035 2.10187 A9 2.09697 0.00007 -0.00010 0.00036 0.00026 2.09723 A10 2.10213 0.00004 0.00010 0.00009 0.00021 2.10235 A11 2.08547 0.00010 -0.00017 0.00039 0.00022 2.08569 A12 2.09559 -0.00014 0.00006 -0.00048 -0.00043 2.09515 A13 2.10245 -0.00004 0.00018 -0.00016 0.00003 2.10248 A14 2.09538 -0.00010 -0.00004 -0.00032 -0.00036 2.09502 A15 2.08535 0.00014 -0.00014 0.00047 0.00033 2.08568 A16 2.08529 -0.00021 0.00014 -0.00029 -0.00018 2.08510 A17 2.10089 0.00010 0.00000 0.00011 0.00013 2.10102 A18 2.09701 0.00011 -0.00015 0.00018 0.00005 2.09706 A19 1.96179 -0.00023 -0.00121 -0.00185 -0.00300 1.95879 A20 1.83401 0.00017 0.00086 0.00087 0.00141 1.83542 A21 1.94164 -0.00011 -0.00015 0.00048 0.00047 1.94211 A22 1.97138 -0.00033 0.00507 -0.00397 0.00120 1.97258 A23 1.80956 0.00032 -0.00499 0.00230 -0.00276 1.80679 A24 1.95082 -0.00034 -0.00082 -0.00012 -0.00092 1.94990 A25 1.83211 0.00024 0.00013 0.00025 0.00028 1.83240 A26 1.94352 0.00030 0.00041 -0.00114 -0.00070 1.94283 A27 1.95375 0.00030 -0.00092 -0.00087 -0.00174 1.95201 A28 1.83186 -0.00046 0.00076 -0.00022 0.00050 1.83236 A29 1.71869 0.00028 0.00088 0.00089 0.00148 1.72017 A30 1.90798 0.00044 0.00096 0.00003 0.00104 1.90902 A31 1.90849 -0.00011 -0.00275 0.00160 -0.00110 1.90739 A32 1.91053 -0.00057 0.00345 0.00059 0.00417 1.91470 A33 2.07745 0.00005 -0.00217 -0.00056 -0.00279 2.07466 A34 3.77565 0.00006 0.00071 0.00135 0.00188 3.77753 A35 3.77563 0.00054 0.00054 -0.00089 -0.00041 3.77522 A36 3.62922 -0.00029 0.00433 0.00147 0.00564 3.63486 A37 4.17121 -0.00024 -0.00103 -0.00338 -0.00440 4.16682 A38 4.16429 -0.00028 -0.00081 -0.00206 -0.00286 4.16143 A39 1.98898 -0.00011 0.00172 -0.00193 -0.00020 1.98878 D1 0.00962 0.00000 -0.00717 0.00054 -0.00663 0.00299 D2 -3.12554 0.00002 -0.00743 -0.00082 -0.00825 -3.13379 D3 -3.12753 -0.00008 -0.00843 0.00033 -0.00811 -3.13563 D4 0.02050 -0.00006 -0.00869 -0.00102 -0.00972 0.01077 D5 -0.00666 -0.00002 0.00455 -0.00011 0.00444 -0.00222 D6 3.13533 0.00000 0.00584 -0.00044 0.00540 3.14073 D7 3.13006 0.00007 0.00594 0.00012 0.00606 3.13611 D8 -0.01113 0.00009 0.00723 -0.00021 0.00701 -0.00412 D9 -2.24187 0.00049 0.01260 0.01579 0.02845 -2.21342 D10 -0.09121 0.00006 0.01873 0.01038 0.02909 -0.06211 D11 2.02077 0.00030 0.01975 0.01376 0.03349 2.05426 D12 0.90439 0.00040 0.01128 0.01557 0.02690 0.93129 D13 3.05505 -0.00003 0.01740 0.01016 0.02754 3.08260 D14 -1.11616 0.00021 0.01843 0.01354 0.03194 -1.08422 D15 -0.00499 0.00001 0.00495 -0.00093 0.00402 -0.00097 D16 3.13756 0.00003 0.00622 -0.00101 0.00521 -3.14041 D17 3.12958 -0.00001 0.00525 0.00054 0.00579 3.13537 D18 -0.01104 0.00001 0.00652 0.00046 0.00698 -0.00406 D19 -2.06033 -0.00029 -0.00458 -0.00796 -0.01251 -2.07284 D20 0.06123 0.00004 -0.00603 -0.00892 -0.01496 0.04627 D21 2.18012 0.00032 -0.00522 -0.00686 -0.01210 2.16802 D22 1.08799 -0.00027 -0.00486 -0.00937 -0.01420 1.07378 D23 -3.07364 0.00006 -0.00631 -0.01033 -0.01665 -3.09029 D24 -0.95475 0.00034 -0.00550 -0.00827 -0.01379 -0.96854 D25 -0.00247 0.00000 -0.00024 0.00092 0.00069 -0.00179 D26 3.13979 0.00002 -0.00004 0.00064 0.00060 3.14039 D27 3.13816 -0.00002 -0.00150 0.00100 -0.00050 3.13766 D28 -0.00277 0.00000 -0.00130 0.00071 -0.00059 -0.00335 D29 0.00543 -0.00002 -0.00236 -0.00050 -0.00287 0.00256 D30 -3.13497 -0.00003 -0.00257 -0.00079 -0.00336 -3.13832 D31 -3.13684 -0.00004 -0.00257 -0.00022 -0.00278 -3.13962 D32 0.00596 -0.00006 -0.00278 -0.00050 -0.00328 0.00268 D33 -0.00078 0.00003 0.00017 0.00009 0.00026 -0.00053 D34 3.14041 0.00001 -0.00112 0.00043 -0.00069 3.13971 D35 3.13961 0.00004 0.00037 0.00037 0.00075 3.14036 D36 -0.00238 0.00002 -0.00091 0.00071 -0.00021 -0.00258 D37 0.11054 0.00001 -0.01928 -0.01357 -0.03285 0.07769 D38 -1.87962 -0.00014 -0.01694 -0.01575 -0.03263 -1.91225 D39 2.25505 -0.00036 -0.01722 -0.01762 -0.03490 2.22015 D40 0.26489 -0.00050 -0.01488 -0.01980 -0.03468 0.23021 D41 -0.10036 -0.00003 0.01494 0.01308 0.02806 -0.07230 D42 1.88940 0.00055 0.01552 0.01403 0.02953 1.91893 D43 -2.08934 0.00007 0.01322 0.01501 0.02826 -2.06108 D44 2.01928 -0.00012 0.01352 0.01261 0.02615 2.04543 D45 -2.27415 0.00046 0.01410 0.01356 0.02762 -2.24653 D46 0.03030 -0.00002 0.01180 0.01454 0.02635 0.05665 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.072179 0.001800 NO RMS Displacement 0.019633 0.001200 NO Predicted change in Energy=-4.700991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.478455 -1.051663 0.131521 2 6 0 -2.065189 -1.035634 0.001299 3 6 0 -1.383431 0.177613 -0.079090 4 6 0 -2.106400 1.378213 -0.031282 5 6 0 -3.496572 1.362487 0.093476 6 6 0 -4.189123 0.146265 0.175804 7 6 0 -4.097762 -2.403653 0.216240 8 6 0 -1.407593 -2.370715 -0.046217 9 1 0 -0.299854 0.195388 -0.180131 10 1 0 -1.575237 2.326839 -0.092821 11 1 0 -4.051553 2.299020 0.126869 12 1 0 -5.273589 0.139925 0.274807 13 1 0 -4.901376 -2.542968 -0.529687 14 1 0 -0.699460 -2.510805 0.799044 15 16 0 -2.748461 -3.548053 0.008556 16 1 0 -4.617019 -2.549090 1.187768 17 1 0 -0.788808 -2.483360 -0.960725 18 8 0 -2.865113 -4.198962 -1.276935 19 8 0 -2.632211 -4.365028 1.197453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419344 0.000000 3 C 2.438155 1.393996 0.000000 4 C 2.795235 2.414419 1.402287 0.000000 5 C 2.414518 2.794341 2.428800 1.395848 0.000000 6 C 1.393571 2.436890 2.817421 2.428645 1.401999 7 C 1.489495 2.459478 3.757359 4.281273 3.815798 8 C 2.461698 1.489003 2.548654 3.813530 4.280203 9 H 3.428668 2.159801 1.088423 2.164449 3.414087 10 H 3.884179 3.399285 2.157812 1.088950 2.157825 11 H 3.399344 3.883469 3.414918 2.157897 1.089135 12 H 2.159379 3.427912 3.906404 3.414401 2.164562 13 H 2.164692 3.255451 4.469959 4.841070 4.196949 14 H 3.208972 2.162809 2.909730 4.218220 4.829498 15 S 2.603838 2.603682 3.968826 4.968091 4.967926 16 H 2.157376 3.195323 4.415419 4.817987 4.213468 17 H 3.236813 2.156513 2.865595 4.184693 4.820152 18 O 3.502204 3.504341 4.773325 5.764736 5.762507 19 O 3.582000 3.582898 4.881045 5.896700 5.896635 6 7 8 9 10 6 C 0.000000 7 C 2.551875 0.000000 8 C 3.757843 2.703142 0.000000 9 H 3.905831 4.619116 2.798196 0.000000 10 H 3.414596 5.369936 4.700776 2.485420 0.000000 11 H 2.157702 4.703750 5.369070 4.312165 2.486197 12 H 1.088994 2.802818 4.620854 4.994806 4.312256 13 H 2.870017 1.105265 3.531279 5.366077 5.913465 14 H 4.430146 3.449580 1.111551 2.905503 4.996520 15 S 3.968811 1.781403 1.785232 4.477123 5.991752 16 H 2.910688 1.111146 3.443101 5.295396 5.887872 17 H 4.446208 3.512944 1.109914 2.832683 4.950732 18 O 4.769115 2.640480 2.642257 5.205175 6.756626 19 O 4.880522 2.637727 2.650224 5.304245 6.896600 11 12 13 14 15 11 H 0.000000 12 H 2.485347 0.000000 13 H 4.959649 2.825538 0.000000 14 H 5.901082 5.312613 4.407115 0.000000 15 S 5.991687 4.477537 2.436174 2.428819 0.000000 16 H 4.994941 2.914684 1.740847 3.936984 2.424866 17 H 5.890630 5.340545 4.135524 1.762250 2.431732 18 O 6.752932 5.199481 2.728931 3.442328 1.445607 19 O 6.897116 5.303088 3.384083 2.707841 1.447217 16 17 18 19 16 H 0.000000 17 H 4.390392 0.000000 18 O 3.444709 2.711885 0.000000 19 O 2.690201 3.405369 2.490867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696731 -0.710164 -0.028429 2 6 0 0.697875 0.709176 -0.031568 3 6 0 1.903775 1.408167 -0.010564 4 6 0 3.111815 0.696547 0.014806 5 6 0 3.110713 -0.699286 0.021214 6 6 0 1.901957 -1.409236 -0.000718 7 6 0 -0.648509 -1.348848 -0.060192 8 6 0 -0.643979 1.354277 -0.051644 9 1 0 1.910131 2.496571 -0.011756 10 1 0 4.054723 1.241069 0.030096 11 1 0 4.052941 -1.245089 0.044043 12 1 0 1.907034 -2.498213 0.002635 13 1 0 -0.783564 -2.080241 0.757387 14 1 0 -0.786840 1.978353 -0.960304 15 16 0 -1.807474 0.001911 0.014963 16 1 0 -0.783724 -1.958584 -0.979205 17 1 0 -0.767538 2.055030 0.800171 18 8 0 -2.463772 -0.000273 1.303003 19 8 0 -2.619459 -0.002637 -1.182992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5251853 0.6761291 0.6001815 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 340.9342418557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002504 0.001489 0.000053 Ang= 0.33 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) = -0.101488340022 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500669 0.000793828 -0.000003151 2 6 0.000178012 0.001563856 0.000228395 3 6 -0.000504642 -0.000160633 -0.000030218 4 6 0.000053699 -0.000292472 0.000014880 5 6 0.000078395 -0.000057689 -0.000018528 6 6 -0.000387168 -0.000369534 0.000172970 7 6 0.001209817 -0.000598112 0.002372143 8 6 -0.001995193 -0.002704601 0.000743408 9 1 -0.000019202 -0.000078775 0.000077971 10 1 0.000027114 0.000246897 -0.000047148 11 1 0.000002476 0.000179317 0.000039586 12 1 0.000250213 -0.000029348 -0.000084098 13 1 -0.000435163 -0.000218728 -0.001963724 14 1 -0.000114031 0.000391892 -0.001360963 15 16 -0.000043705 0.001156701 -0.000399910 16 1 -0.000038450 0.000044060 0.000105644 17 1 0.000406682 -0.000414654 0.000685652 18 8 0.000258964 -0.000351293 -0.000071007 19 8 0.000571513 0.000899290 -0.000461901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704601 RMS 0.000767342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102824 RMS 0.000421377 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 DE= -7.89D-05 DEPred=-4.70D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.6550D+00 3.8366D-01 Trust test= 1.68D+00 RLast= 1.28D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00726 0.01778 0.01808 0.02086 Eigenvalues --- 0.02128 0.02134 0.02187 0.02220 0.02239 Eigenvalues --- 0.02775 0.03158 0.03544 0.05945 0.07269 Eigenvalues --- 0.07552 0.08480 0.09618 0.10473 0.12958 Eigenvalues --- 0.13387 0.16000 0.16006 0.16030 0.16041 Eigenvalues --- 0.17863 0.19994 0.22001 0.22475 0.23129 Eigenvalues --- 0.23679 0.24726 0.27271 0.29928 0.32646 Eigenvalues --- 0.33655 0.33798 0.33947 0.34302 0.36384 Eigenvalues --- 0.38575 0.41490 0.42082 0.44846 0.46992 Eigenvalues --- 0.47921 0.53046 0.58796 0.60246 0.70849 Eigenvalues --- 1.11083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.89583572D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17305 -0.93184 -0.96570 0.57451 0.14998 Iteration 1 RMS(Cart)= 0.02976972 RMS(Int)= 0.00044836 Iteration 2 RMS(Cart)= 0.00055694 RMS(Int)= 0.00009145 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68217 -0.00037 -0.00069 0.00006 -0.00063 2.68154 R2 2.63347 -0.00024 -0.00010 0.00031 0.00018 2.63365 R3 2.81474 0.00042 0.00057 0.00095 0.00144 2.81618 R4 2.63427 -0.00044 0.00034 0.00011 0.00043 2.63470 R5 2.81381 0.00119 -0.00155 0.00226 0.00081 2.81462 R6 2.64994 -0.00005 -0.00095 0.00048 -0.00044 2.64950 R7 2.05682 -0.00003 -0.00078 0.00054 -0.00025 2.05657 R8 2.63777 0.00001 -0.00039 0.00085 0.00050 2.63827 R9 2.05782 0.00023 -0.00008 0.00047 0.00039 2.05820 R10 2.64939 0.00012 -0.00079 0.00062 -0.00016 2.64924 R11 2.05817 0.00015 -0.00002 0.00028 0.00026 2.05842 R12 2.05790 -0.00026 -0.00048 -0.00006 -0.00053 2.05737 R13 2.08865 0.00167 0.00183 0.00190 0.00374 2.09238 R14 3.36636 -0.00079 -0.00469 -0.00031 -0.00509 3.36128 R15 2.09976 0.00010 -0.00024 -0.00008 -0.00032 2.09944 R16 2.10053 -0.00116 0.00146 -0.00155 -0.00009 2.10043 R17 3.37360 -0.00210 -0.00207 0.00003 -0.00200 3.37159 R18 2.09743 -0.00030 0.00356 -0.00365 -0.00009 2.09734 R19 2.73180 0.00020 0.00103 -0.00017 0.00086 2.73266 R20 2.73484 -0.00084 0.00000 -0.00073 -0.00073 2.73411 A1 2.09553 0.00027 0.00097 -0.00004 0.00099 2.09652 A2 2.01470 -0.00026 -0.00052 0.00049 -0.00035 2.01435 A3 2.17294 -0.00001 -0.00043 -0.00045 -0.00063 2.17231 A4 2.09681 -0.00004 -0.00083 0.00031 -0.00055 2.09626 A5 2.01811 -0.00046 0.00022 -0.00076 -0.00068 2.01743 A6 2.16825 0.00050 0.00062 0.00046 0.00124 2.16949 A7 2.08409 0.00006 0.00008 -0.00001 0.00003 2.08412 A8 2.10187 -0.00011 -0.00058 -0.00011 -0.00067 2.10120 A9 2.09723 0.00005 0.00049 0.00012 0.00063 2.09786 A10 2.10235 -0.00002 0.00037 -0.00021 0.00018 2.10252 A11 2.08569 0.00011 0.00044 0.00016 0.00059 2.08628 A12 2.09515 -0.00009 -0.00081 0.00005 -0.00077 2.09438 A13 2.10248 -0.00008 0.00004 -0.00002 0.00003 2.10251 A14 2.09502 -0.00005 -0.00067 -0.00002 -0.00069 2.09433 A15 2.08568 0.00013 0.00063 0.00003 0.00066 2.08634 A16 2.08510 -0.00019 -0.00057 -0.00004 -0.00068 2.08442 A17 2.10102 0.00006 0.00033 -0.00020 0.00017 2.10119 A18 2.09706 0.00012 0.00023 0.00024 0.00051 2.09757 A19 1.95879 -0.00016 -0.00493 -0.00153 -0.00630 1.95249 A20 1.83542 0.00012 0.00170 0.00059 0.00186 1.83729 A21 1.94211 -0.00001 0.00064 0.00201 0.00283 1.94494 A22 1.97258 -0.00046 -0.00067 -0.00346 -0.00401 1.96857 A23 1.80679 0.00042 -0.00161 0.00324 0.00153 1.80832 A24 1.94990 -0.00027 -0.00239 0.00060 -0.00176 1.94814 A25 1.83240 0.00029 0.00063 0.00067 0.00114 1.83354 A26 1.94283 0.00043 0.00203 -0.00272 -0.00062 1.94221 A27 1.95201 0.00035 -0.00067 0.00075 0.00013 1.95215 A28 1.83236 -0.00054 0.00025 0.00045 0.00066 1.83302 A29 1.72017 0.00031 0.00130 0.00044 0.00138 1.72154 A30 1.90902 0.00037 0.00271 -0.00081 0.00197 1.91099 A31 1.90739 -0.00015 -0.00202 -0.00029 -0.00228 1.90510 A32 1.91470 -0.00113 0.00397 -0.00188 0.00225 1.91695 A33 2.07466 0.00038 -0.00412 -0.00004 -0.00422 2.07044 A34 3.77753 0.00010 0.00233 0.00260 0.00470 3.78223 A35 3.77522 0.00072 0.00266 -0.00205 0.00053 3.77575 A36 3.63486 -0.00082 0.00527 -0.00144 0.00363 3.63849 A37 4.16682 -0.00017 -0.00725 -0.00042 -0.00765 4.15916 A38 4.16143 -0.00013 -0.00169 0.00086 -0.00080 4.16063 A39 1.98878 0.00001 0.00097 0.00257 0.00355 1.99233 D1 0.00299 0.00004 -0.01031 0.00239 -0.00791 -0.00492 D2 -3.13379 0.00006 -0.01225 0.00095 -0.01129 3.13810 D3 -3.13563 -0.00004 -0.01413 0.00237 -0.01174 3.13581 D4 0.01077 -0.00002 -0.01607 0.00093 -0.01512 -0.00435 D5 -0.00222 -0.00005 0.00639 -0.00142 0.00497 0.00274 D6 3.14073 -0.00006 0.00697 -0.00195 0.00503 -3.13743 D7 3.13611 0.00004 0.01058 -0.00140 0.00916 -3.13791 D8 -0.00412 0.00003 0.01115 -0.00192 0.00922 0.00510 D9 -2.21342 0.00056 0.03709 0.01406 0.05120 -2.16222 D10 -0.06211 -0.00003 0.03454 0.00929 0.04379 -0.01832 D11 2.05426 0.00014 0.04179 0.00970 0.05145 2.10570 D12 0.93129 0.00047 0.03308 0.01404 0.04718 0.97847 D13 3.08260 -0.00012 0.03053 0.00926 0.03977 3.12237 D14 -1.08422 0.00005 0.03777 0.00968 0.04743 -1.03679 D15 -0.00097 -0.00001 0.00665 -0.00177 0.00487 0.00390 D16 -3.14041 -0.00003 0.00772 -0.00321 0.00450 -3.13590 D17 3.13537 -0.00004 0.00877 -0.00020 0.00855 -3.13926 D18 -0.00406 -0.00006 0.00983 -0.00164 0.00819 0.00412 D19 -2.07284 -0.00038 -0.00935 -0.01228 -0.02160 -2.09444 D20 0.04627 0.00007 -0.01111 -0.01062 -0.02170 0.02457 D21 2.16802 0.00020 -0.00942 -0.01147 -0.02089 2.14713 D22 1.07378 -0.00035 -0.01138 -0.01379 -0.02513 1.04865 D23 -3.09029 0.00010 -0.01313 -0.01212 -0.02523 -3.11552 D24 -0.96854 0.00022 -0.01144 -0.01298 -0.02443 -0.99296 D25 -0.00179 -0.00001 0.00079 0.00022 0.00101 -0.00078 D26 3.14039 0.00001 0.00084 0.00002 0.00086 3.14125 D27 3.13766 0.00001 -0.00027 0.00165 0.00137 3.13903 D28 -0.00335 0.00003 -0.00022 0.00145 0.00123 -0.00213 D29 0.00256 0.00000 -0.00469 0.00074 -0.00395 -0.00139 D30 -3.13832 0.00000 -0.00478 0.00041 -0.00437 3.14049 D31 -3.13962 -0.00002 -0.00475 0.00094 -0.00380 3.13976 D32 0.00268 -0.00002 -0.00484 0.00062 -0.00422 -0.00154 D33 -0.00053 0.00003 0.00103 -0.00012 0.00091 0.00038 D34 3.13971 0.00004 0.00046 0.00040 0.00085 3.14056 D35 3.14036 0.00003 0.00112 0.00020 0.00133 -3.14150 D36 -0.00258 0.00004 0.00055 0.00072 0.00127 -0.00132 D37 0.07769 0.00010 -0.03547 -0.01355 -0.04905 0.02865 D38 -1.91225 0.00000 -0.03468 -0.01316 -0.04778 -1.96002 D39 2.22015 -0.00030 -0.04072 -0.01711 -0.05796 2.16220 D40 0.23021 -0.00040 -0.03994 -0.01672 -0.05669 0.17352 D41 -0.07230 -0.00010 0.02754 0.01398 0.04156 -0.03074 D42 1.91893 0.00040 0.03047 0.01318 0.04362 1.96255 D43 -2.06108 -0.00011 0.02657 0.01140 0.03801 -2.02307 D44 2.04543 -0.00006 0.02465 0.01555 0.04022 2.08565 D45 -2.24653 0.00045 0.02759 0.01475 0.04228 -2.20425 D46 0.05665 -0.00007 0.02368 0.01297 0.03667 0.09332 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.115604 0.001800 NO RMS Displacement 0.029752 0.001200 NO Predicted change in Energy=-5.767299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.477999 -1.050885 0.126838 2 6 0 -2.065567 -1.035187 -0.008719 3 6 0 -1.383825 0.178548 -0.085736 4 6 0 -2.105685 1.378871 -0.023279 5 6 0 -3.494958 1.363070 0.113848 6 6 0 -4.187962 0.146758 0.189357 7 6 0 -4.099275 -2.403914 0.191576 8 6 0 -1.409380 -2.371273 -0.060727 9 1 0 -0.301177 0.195916 -0.195058 10 1 0 -1.575122 2.328188 -0.082930 11 1 0 -4.048059 2.300200 0.162620 12 1 0 -5.271293 0.139819 0.297230 13 1 0 -4.870542 -2.541470 -0.590862 14 1 0 -0.682331 -2.503059 0.769615 15 16 0 -2.746750 -3.548398 0.034591 16 1 0 -4.660098 -2.548251 1.139688 17 1 0 -0.811608 -2.490624 -0.988210 18 8 0 -2.852086 -4.249923 -1.225511 19 8 0 -2.633487 -4.322566 1.251618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419009 0.000000 3 C 2.437674 1.394222 0.000000 4 C 2.794547 2.414435 1.402055 0.000000 5 C 2.414050 2.794606 2.428953 1.396114 0.000000 6 C 1.393665 2.437373 2.817777 2.428825 1.401917 7 C 1.490256 2.459573 3.757617 4.281358 3.815942 8 C 2.461258 1.489434 2.550072 3.814423 4.280822 9 H 3.427875 2.159493 1.088292 2.164518 3.414368 10 H 3.883694 3.399755 2.158137 1.089155 2.157764 11 H 3.399415 3.883869 3.414855 2.157828 1.089271 12 H 2.159332 3.427962 3.906478 3.414535 2.164564 13 H 2.162433 3.236613 4.450938 4.830699 4.199320 14 H 3.215234 2.161896 2.900816 4.209987 4.825749 15 S 2.603998 2.604249 3.970160 4.969134 4.968764 16 H 2.159937 3.215555 4.435207 4.826987 4.208127 17 H 3.228904 2.156411 2.875129 4.192698 4.823469 18 O 3.529088 3.526148 4.802732 5.803947 5.806278 19 O 3.561211 3.566208 4.859032 5.866031 5.862005 6 7 8 9 10 6 C 0.000000 7 C 2.552214 0.000000 8 C 3.758129 2.701899 0.000000 9 H 3.906057 4.618891 2.799397 0.000000 10 H 3.414632 5.370242 4.702436 2.486381 0.000000 11 H 2.158148 4.704483 5.369839 4.312200 2.485255 12 H 1.088711 2.802743 4.620400 4.994752 4.312211 13 H 2.881185 1.107242 3.505660 5.341258 5.901810 14 H 4.432569 3.466910 1.111501 2.891425 4.986467 15 S 3.969284 1.778710 1.784171 4.478108 5.993395 16 H 2.896397 1.110978 3.469796 5.320920 5.898435 17 H 4.443220 3.494019 1.109865 2.847302 4.962200 18 O 4.808037 2.640334 2.639592 5.228237 6.797623 19 O 4.849705 2.636939 2.651081 5.286702 6.865397 11 12 13 14 15 11 H 0.000000 12 H 2.486297 0.000000 13 H 4.968500 2.852827 0.000000 14 H 5.896428 5.316628 4.403803 0.000000 15 S 5.992988 4.477192 2.432198 2.427925 0.000000 16 H 4.983647 2.882537 1.743312 3.995201 2.425373 17 H 5.894999 5.334827 4.078653 1.762616 2.431004 18 O 6.801572 5.238429 2.719513 3.426354 1.446061 19 O 6.859152 5.270840 3.401683 2.711078 1.446830 16 17 18 19 16 H 0.000000 17 H 4.397970 0.000000 18 O 3.429105 2.704625 0.000000 19 O 2.695899 3.419369 2.487817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697989 -0.709397 -0.009859 2 6 0 0.698724 0.709599 -0.015655 3 6 0 1.905140 1.408390 -0.005284 4 6 0 3.113026 0.696603 0.006111 5 6 0 3.111952 -0.699509 0.008038 6 6 0 1.903071 -1.409381 0.000285 7 6 0 -0.648370 -1.348273 -0.014226 8 6 0 -0.644212 1.353570 -0.031089 9 1 0 1.911026 2.496665 -0.004330 10 1 0 4.056648 1.240455 0.013904 11 1 0 4.054878 -1.244799 0.015880 12 1 0 1.907619 -2.498083 0.000856 13 1 0 -0.779807 -2.039185 0.840963 14 1 0 -0.781528 1.992875 -0.929904 15 16 0 -1.807182 0.001012 0.005689 16 1 0 -0.784608 -2.002227 -0.901950 17 1 0 -0.771979 2.039451 0.832070 18 8 0 -2.510605 0.014305 1.269062 19 8 0 -2.579554 -0.015674 -1.217618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277969 0.6756245 0.5996767 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 340.9192656443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002747 0.002192 -0.000026 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101576011273 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205356 0.000312924 -0.000168556 2 6 0.000210505 0.001472878 0.000243124 3 6 -0.000480995 -0.000409312 0.000040085 4 6 -0.000090153 -0.000153554 -0.000039647 5 6 0.000168362 -0.000003780 0.000034423 6 6 -0.000144744 -0.000316286 0.000091854 7 6 0.000097435 0.000272191 0.001912753 8 6 -0.001802671 -0.001864117 0.001079869 9 1 0.000063123 -0.000026900 0.000121321 10 1 0.000034576 0.000135686 0.000001939 11 1 -0.000014630 0.000085660 -0.000008579 12 1 0.000122093 -0.000016934 -0.000127010 13 1 -0.000191336 -0.000190113 -0.001296680 14 1 -0.000027336 0.000320893 -0.001357695 15 16 0.000741747 -0.000123254 -0.000978787 16 1 0.000113563 0.000041979 0.000048973 17 1 0.000466155 -0.000501201 0.000652458 18 8 -0.000059077 0.000012163 -0.000281400 19 8 0.000588028 0.000951077 0.000031555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912753 RMS 0.000624288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730483 RMS 0.000351147 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -8.77D-05 DEPred=-5.77D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.6550D+00 5.9151D-01 Trust test= 1.52D+00 RLast= 1.97D-01 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00721 0.01787 0.01811 0.02086 Eigenvalues --- 0.02128 0.02132 0.02187 0.02228 0.02239 Eigenvalues --- 0.02774 0.03174 0.03505 0.05870 0.07323 Eigenvalues --- 0.07589 0.08373 0.09662 0.10658 0.12676 Eigenvalues --- 0.13458 0.16000 0.16006 0.16026 0.16034 Eigenvalues --- 0.17661 0.19748 0.22001 0.22524 0.23100 Eigenvalues --- 0.23533 0.24684 0.27389 0.30040 0.32157 Eigenvalues --- 0.33655 0.33798 0.33903 0.34225 0.36389 Eigenvalues --- 0.38174 0.41529 0.42040 0.44964 0.46994 Eigenvalues --- 0.47930 0.53023 0.55684 0.59178 0.65439 Eigenvalues --- 1.10892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.92380415D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72092 -0.88468 -0.21384 0.41347 -0.03586 Iteration 1 RMS(Cart)= 0.01330776 RMS(Int)= 0.00013002 Iteration 2 RMS(Cart)= 0.00011786 RMS(Int)= 0.00008232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68154 -0.00016 -0.00009 -0.00009 -0.00021 2.68133 R2 2.63365 -0.00026 -0.00013 -0.00021 -0.00032 2.63332 R3 2.81618 0.00008 0.00104 -0.00057 0.00046 2.81664 R4 2.63470 -0.00056 -0.00038 -0.00078 -0.00114 2.63356 R5 2.81462 0.00094 0.00221 0.00001 0.00218 2.81680 R6 2.64950 -0.00001 0.00004 -0.00030 -0.00028 2.64922 R7 2.05657 0.00005 0.00001 0.00006 0.00007 2.05664 R8 2.63827 -0.00010 0.00025 -0.00067 -0.00046 2.63782 R9 2.05820 0.00014 0.00065 -0.00021 0.00044 2.05864 R10 2.64924 0.00007 0.00039 -0.00029 0.00009 2.64932 R11 2.05842 0.00008 0.00040 -0.00019 0.00022 2.05864 R12 2.05737 -0.00013 -0.00065 0.00001 -0.00065 2.05672 R13 2.09238 0.00107 0.00437 0.00110 0.00547 2.09786 R14 3.36128 0.00008 -0.00323 0.00068 -0.00250 3.35878 R15 2.09944 -0.00002 -0.00072 -0.00029 -0.00101 2.09843 R16 2.10043 -0.00107 -0.00133 0.00065 -0.00069 2.09975 R17 3.37159 -0.00173 -0.00349 0.00021 -0.00324 3.36835 R18 2.09734 -0.00024 -0.00054 0.00207 0.00153 2.09887 R19 2.73266 0.00024 0.00078 -0.00009 0.00069 2.73334 R20 2.73411 -0.00044 -0.00040 0.00013 -0.00027 2.73385 A1 2.09652 0.00013 0.00095 -0.00047 0.00045 2.09697 A2 2.01435 -0.00011 -0.00069 0.00050 0.00002 2.01437 A3 2.17231 -0.00002 -0.00025 -0.00003 -0.00047 2.17184 A4 2.09626 0.00002 -0.00040 0.00038 -0.00003 2.09623 A5 2.01743 -0.00026 -0.00181 -0.00032 -0.00197 2.01546 A6 2.16949 0.00025 0.00222 -0.00006 0.00200 2.17149 A7 2.08412 0.00005 0.00001 -0.00009 -0.00004 2.08408 A8 2.10120 -0.00005 -0.00050 0.00025 -0.00027 2.10093 A9 2.09786 0.00000 0.00050 -0.00016 0.00031 2.09818 A10 2.10252 -0.00002 0.00017 0.00001 0.00017 2.10269 A11 2.08628 0.00005 0.00052 -0.00010 0.00043 2.08671 A12 2.09438 -0.00003 -0.00070 0.00009 -0.00060 2.09378 A13 2.10251 -0.00006 0.00003 0.00006 0.00008 2.10259 A14 2.09433 0.00000 -0.00059 0.00008 -0.00050 2.09383 A15 2.08634 0.00006 0.00056 -0.00014 0.00042 2.08677 A16 2.08442 -0.00011 -0.00079 0.00012 -0.00062 2.08380 A17 2.10119 0.00004 0.00029 0.00004 0.00031 2.10150 A18 2.09757 0.00007 0.00050 -0.00016 0.00032 2.09789 A19 1.95249 -0.00005 -0.00398 0.00004 -0.00404 1.94845 A20 1.83729 -0.00007 0.00054 -0.00001 0.00083 1.83812 A21 1.94494 0.00003 0.00238 0.00013 0.00238 1.94732 A22 1.96857 -0.00035 -0.00658 -0.00137 -0.00810 1.96046 A23 1.80832 0.00032 0.00470 -0.00101 0.00378 1.81210 A24 1.94814 -0.00013 -0.00276 0.00254 -0.00031 1.94783 A25 1.83354 0.00017 0.00085 0.00037 0.00147 1.83501 A26 1.94221 0.00056 0.00059 0.00081 0.00129 1.94350 A27 1.95215 0.00035 0.00094 0.00069 0.00157 1.95371 A28 1.83302 -0.00066 -0.00248 -0.00220 -0.00462 1.82840 A29 1.72154 0.00027 0.00004 -0.00026 0.00016 1.72170 A30 1.91099 0.00000 0.00088 -0.00216 -0.00138 1.90960 A31 1.90510 0.00002 0.00072 0.00201 0.00268 1.90778 A32 1.91695 -0.00125 -0.00138 -0.00190 -0.00345 1.91350 A33 2.07044 0.00074 -0.00156 0.00157 0.00008 2.07053 A34 3.78223 -0.00004 0.00291 0.00012 0.00321 3.78544 A35 3.77575 0.00072 0.00143 0.00119 0.00276 3.77851 A36 3.63849 -0.00098 -0.00134 -0.00216 -0.00329 3.63520 A37 4.15916 -0.00013 -0.00518 -0.00281 -0.00803 4.15114 A38 4.16063 -0.00010 -0.00436 0.00188 -0.00249 4.15814 A39 1.99233 -0.00014 0.00138 -0.00033 0.00108 1.99342 D1 -0.00492 0.00008 -0.00202 0.00271 0.00068 -0.00424 D2 3.13810 0.00010 -0.00463 0.00242 -0.00224 3.13586 D3 3.13581 0.00006 -0.00429 0.00358 -0.00073 3.13508 D4 -0.00435 0.00008 -0.00691 0.00328 -0.00365 -0.00800 D5 0.00274 -0.00006 0.00117 -0.00141 -0.00023 0.00252 D6 -3.13743 -0.00008 0.00062 -0.00186 -0.00124 -3.13867 D7 -3.13791 -0.00004 0.00366 -0.00235 0.00132 -3.13659 D8 0.00510 -0.00006 0.00311 -0.00281 0.00031 0.00541 D9 -2.16222 0.00036 0.02371 0.00396 0.02760 -2.13462 D10 -0.01832 -0.00016 0.01362 0.00230 0.01590 -0.00242 D11 2.10570 -0.00003 0.01880 0.00511 0.02392 2.12963 D12 0.97847 0.00034 0.02132 0.00487 0.02612 1.00459 D13 3.12237 -0.00017 0.01124 0.00320 0.01442 3.13679 D14 -1.03679 -0.00004 0.01641 0.00602 0.02244 -1.01435 D15 0.00390 -0.00005 0.00102 -0.00218 -0.00116 0.00274 D16 -3.13590 -0.00008 0.00001 -0.00220 -0.00219 -3.13810 D17 -3.13926 -0.00007 0.00386 -0.00185 0.00204 -3.13722 D18 0.00412 -0.00010 0.00285 -0.00187 0.00100 0.00512 D19 -2.09444 -0.00040 -0.00360 -0.00954 -0.01315 -2.10760 D20 0.02457 0.00005 -0.00347 -0.00705 -0.01050 0.01407 D21 2.14713 0.00015 0.00089 -0.00893 -0.00801 2.13912 D22 1.04865 -0.00038 -0.00633 -0.00985 -0.01622 1.03244 D23 -3.11552 0.00007 -0.00620 -0.00737 -0.01356 -3.12908 D24 -0.99296 0.00017 -0.00184 -0.00924 -0.01107 -1.00404 D25 -0.00078 0.00000 0.00082 0.00038 0.00120 0.00042 D26 3.14125 0.00000 0.00078 0.00014 0.00092 -3.14101 D27 3.13903 0.00002 0.00183 0.00040 0.00224 3.14126 D28 -0.00213 0.00003 0.00179 0.00016 0.00196 -0.00017 D29 -0.00139 0.00002 -0.00168 0.00093 -0.00076 -0.00215 D30 3.14049 0.00003 -0.00210 0.00113 -0.00097 3.13952 D31 3.13976 0.00002 -0.00164 0.00116 -0.00048 3.13928 D32 -0.00154 0.00002 -0.00206 0.00137 -0.00069 -0.00223 D33 0.00038 0.00001 0.00067 -0.00040 0.00027 0.00065 D34 3.14056 0.00003 0.00122 0.00005 0.00128 -3.14134 D35 -3.14150 0.00000 0.00109 -0.00061 0.00048 -3.14102 D36 -0.00132 0.00003 0.00164 -0.00015 0.00149 0.00017 D37 0.02865 0.00017 -0.01350 -0.00568 -0.01919 0.00946 D38 -1.96002 0.00003 -0.01461 -0.00710 -0.02178 -1.98180 D39 2.16220 -0.00015 -0.02195 -0.00644 -0.02832 2.13388 D40 0.17352 -0.00029 -0.02305 -0.00786 -0.03091 0.14262 D41 -0.03074 -0.00013 0.01008 0.00728 0.01735 -0.01339 D42 1.96255 -0.00001 0.01129 0.00542 0.01676 1.97931 D43 -2.02307 0.00000 0.00869 0.00760 0.01627 -2.00680 D44 2.08565 0.00001 0.00779 0.01098 0.01879 2.10444 D45 -2.20425 0.00013 0.00900 0.00912 0.01819 -2.18605 D46 0.09332 0.00014 0.00640 0.01130 0.01771 0.11102 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.052158 0.001800 NO RMS Displacement 0.013308 0.001200 NO Predicted change in Energy=-1.716180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.477661 -1.050264 0.125121 2 6 0 -2.065626 -1.034242 -0.013352 3 6 0 -1.384130 0.179189 -0.086337 4 6 0 -2.105759 1.379179 -0.018371 5 6 0 -3.494498 1.363175 0.121655 6 6 0 -4.187771 0.146757 0.193745 7 6 0 -4.099303 -2.403655 0.184142 8 6 0 -1.411562 -2.372522 -0.068612 9 1 0 -0.301462 0.196578 -0.195832 10 1 0 -1.575581 2.329117 -0.075729 11 1 0 -4.046818 2.300618 0.175562 12 1 0 -5.270649 0.139394 0.302687 13 1 0 -4.853490 -2.543060 -0.618463 14 1 0 -0.673551 -2.501353 0.751979 15 16 0 -2.746490 -3.548132 0.045633 16 1 0 -4.678862 -2.546274 1.120547 17 1 0 -0.821790 -2.496217 -1.001602 18 8 0 -2.854709 -4.271625 -1.202160 19 8 0 -2.627491 -4.300842 1.275338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418899 0.000000 3 C 2.437036 1.393621 0.000000 4 C 2.793724 2.413759 1.401907 0.000000 5 C 2.413501 2.794192 2.428732 1.395872 0.000000 6 C 1.393494 2.437447 2.817784 2.428709 1.401962 7 C 1.490500 2.459703 3.757181 4.280778 3.815587 8 C 2.460622 1.490586 2.551920 3.815716 4.281385 9 H 3.427223 2.158817 1.088329 2.164607 3.414268 10 H 3.883100 3.399443 2.158461 1.089386 2.157371 11 H 3.399249 3.883568 3.414522 2.157399 1.089386 12 H 2.159079 3.427751 3.906144 3.414187 2.164515 13 H 2.162004 3.227209 4.441876 4.826395 4.201584 14 H 3.218950 2.162410 2.897067 4.207515 4.825933 15 S 2.603895 2.605129 3.970688 4.969207 4.968524 16 H 2.161436 3.225054 4.442970 4.829821 4.205270 17 H 3.227063 2.158967 2.883008 4.199287 4.827006 18 O 3.539337 3.537876 4.818445 5.821844 5.823469 19 O 3.551344 3.556275 4.844666 5.848806 5.844979 6 7 8 9 10 6 C 0.000000 7 C 2.551964 0.000000 8 C 3.758049 2.699779 0.000000 9 H 3.906104 4.618353 2.801568 0.000000 10 H 3.414506 5.369901 4.704504 2.487071 0.000000 11 H 2.158544 4.704573 5.370515 4.311914 2.484144 12 H 1.088369 2.802356 4.619539 4.994458 4.311800 13 H 2.887556 1.110138 3.489740 5.329652 5.897233 14 H 4.435522 3.473868 1.111137 2.883683 4.983191 15 S 3.968807 1.777390 1.782454 4.478763 5.993981 16 H 2.890078 1.110442 3.481313 5.330827 5.901768 17 H 4.443422 3.486639 1.110677 2.858523 4.970844 18 O 4.821587 2.638212 2.640871 5.243720 6.817243 19 O 4.835851 2.637473 2.646338 5.272717 6.847500 11 12 13 14 15 11 H 0.000000 12 H 2.486928 0.000000 13 H 4.974174 2.866723 0.000000 14 H 5.896618 5.320593 4.399061 0.000000 15 S 5.992963 4.476081 2.427064 2.427292 0.000000 16 H 4.978437 2.869132 1.747759 4.022484 2.427595 17 H 5.898826 5.332913 4.050135 1.759843 2.430575 18 O 6.820089 5.249611 2.706245 3.421984 1.446424 19 O 6.841292 5.258139 3.410477 2.707388 1.446689 16 17 18 19 16 H 0.000000 17 H 4.402616 0.000000 18 O 3.420429 2.706484 0.000000 19 O 2.703811 3.420773 2.488068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698420 -0.708598 -0.003741 2 6 0 0.699530 0.710297 -0.006355 3 6 0 1.905689 1.408389 -0.001173 4 6 0 3.113229 0.696229 0.003272 5 6 0 3.111897 -0.699641 0.002023 6 6 0 1.902873 -1.409393 -0.001098 7 6 0 -0.648334 -1.347219 -0.001018 8 6 0 -0.645571 1.352513 -0.016762 9 1 0 1.911640 2.496701 0.000130 10 1 0 4.057509 1.239439 0.007880 11 1 0 4.055120 -1.244701 0.003553 12 1 0 1.906948 -2.497754 -0.001828 13 1 0 -0.780915 -2.019292 0.872564 14 1 0 -0.781019 2.003884 -0.906703 15 16 0 -1.807041 0.000558 0.001985 16 1 0 -0.783673 -2.018476 -0.875192 17 1 0 -0.776634 2.030793 0.852929 18 8 0 -2.530999 0.009341 1.254162 19 8 0 -2.559341 -0.011214 -1.233659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5287886 0.6755693 0.5997034 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 340.9303342594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000680 0.001033 -0.000023 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101619132988 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107093 0.000034104 -0.000167442 2 6 0.000256801 0.000234624 0.000360364 3 6 0.000000800 -0.000362017 -0.000005385 4 6 0.000011384 0.000177027 -0.000036988 5 6 -0.000020070 0.000138056 0.000040057 6 6 -0.000014903 -0.000226921 0.000009678 7 6 -0.000848238 0.000441905 0.000386217 8 6 -0.001082264 -0.000804176 0.000318986 9 1 0.000074341 0.000022475 0.000059720 10 1 0.000047119 0.000023747 0.000020013 11 1 -0.000046694 0.000016559 -0.000019703 12 1 -0.000034294 -0.000008063 -0.000051331 13 1 0.000143974 0.000093786 -0.000158283 14 1 -0.000060195 0.000282115 -0.001023514 15 16 0.000937054 -0.000592918 -0.000419931 16 1 0.000210757 -0.000008770 0.000005429 17 1 0.000115477 -0.000284995 0.000817689 18 8 0.000035080 0.000195195 -0.000227669 19 8 0.000380964 0.000628268 0.000092091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082264 RMS 0.000364428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135403 RMS 0.000230807 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -4.31D-05 DEPred=-1.72D-05 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 4.6550D+00 2.8003D-01 Trust test= 2.51D+00 RLast= 9.33D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00803 0.01788 0.01804 0.02085 Eigenvalues --- 0.02122 0.02132 0.02187 0.02210 0.02239 Eigenvalues --- 0.02659 0.03220 0.03526 0.05293 0.07228 Eigenvalues --- 0.07514 0.08129 0.09554 0.10050 0.12375 Eigenvalues --- 0.13645 0.16000 0.16006 0.16033 0.16051 Eigenvalues --- 0.17301 0.19678 0.22000 0.22408 0.22755 Eigenvalues --- 0.23226 0.24827 0.26281 0.29869 0.31634 Eigenvalues --- 0.33655 0.33689 0.33800 0.34203 0.35245 Eigenvalues --- 0.36415 0.41612 0.42059 0.44294 0.45474 Eigenvalues --- 0.47005 0.47962 0.53924 0.59091 0.66520 Eigenvalues --- 1.07971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.10710082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34268 -0.14212 -0.57867 0.33894 0.03917 Iteration 1 RMS(Cart)= 0.00490746 RMS(Int)= 0.00006230 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00006063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68133 0.00010 -0.00003 -0.00011 -0.00015 2.68118 R2 2.63332 -0.00009 -0.00020 -0.00009 -0.00028 2.63305 R3 2.81664 -0.00007 0.00027 0.00031 0.00059 2.81723 R4 2.63356 -0.00014 -0.00064 -0.00010 -0.00073 2.63283 R5 2.81680 0.00009 0.00158 -0.00023 0.00131 2.81811 R6 2.64922 0.00022 0.00008 0.00040 0.00046 2.64969 R7 2.05664 0.00007 0.00016 0.00008 0.00024 2.05688 R8 2.63782 0.00016 -0.00004 0.00016 0.00009 2.63790 R9 2.05864 0.00004 0.00034 -0.00005 0.00028 2.05893 R10 2.64932 0.00018 0.00028 0.00020 0.00046 2.64979 R11 2.05864 0.00004 0.00019 -0.00001 0.00018 2.05882 R12 2.05672 0.00003 -0.00031 0.00017 -0.00014 2.05658 R13 2.09786 0.00000 0.00271 -0.00099 0.00171 2.09957 R14 3.35878 0.00063 -0.00077 0.00045 -0.00027 3.35851 R15 2.09843 -0.00010 -0.00032 -0.00061 -0.00093 2.09750 R16 2.09975 -0.00083 -0.00087 -0.00108 -0.00195 2.09779 R17 3.36835 -0.00114 -0.00177 -0.00074 -0.00250 3.36585 R18 2.09887 -0.00059 -0.00052 -0.00034 -0.00085 2.09802 R19 2.73334 0.00010 0.00019 -0.00005 0.00014 2.73348 R20 2.73385 -0.00022 -0.00060 0.00033 -0.00027 2.73358 A1 2.09697 0.00005 0.00022 -0.00009 0.00010 2.09707 A2 2.01437 -0.00010 -0.00007 -0.00015 -0.00004 2.01433 A3 2.17184 0.00005 -0.00015 0.00024 -0.00006 2.17178 A4 2.09623 0.00003 0.00008 0.00019 0.00027 2.09650 A5 2.01546 0.00004 -0.00129 0.00011 -0.00106 2.01440 A6 2.17149 -0.00007 0.00120 -0.00030 0.00079 2.17228 A7 2.08408 0.00000 -0.00004 -0.00005 -0.00006 2.08402 A8 2.10093 0.00002 -0.00010 0.00021 0.00010 2.10103 A9 2.09818 -0.00002 0.00015 -0.00017 -0.00003 2.09814 A10 2.10269 -0.00004 0.00002 -0.00012 -0.00010 2.10259 A11 2.08671 -0.00001 0.00020 -0.00016 0.00004 2.08675 A12 2.09378 0.00005 -0.00022 0.00028 0.00006 2.09385 A13 2.10259 -0.00004 0.00002 -0.00007 -0.00005 2.10254 A14 2.09383 0.00005 -0.00019 0.00028 0.00009 2.09392 A15 2.08677 -0.00001 0.00017 -0.00021 -0.00004 2.08673 A16 2.08380 -0.00001 -0.00032 0.00013 -0.00015 2.08365 A17 2.10150 0.00000 0.00011 -0.00002 0.00007 2.10157 A18 2.09789 0.00001 0.00021 -0.00011 0.00008 2.09797 A19 1.94845 -0.00007 -0.00151 -0.00083 -0.00243 1.94601 A20 1.83812 -0.00021 0.00006 -0.00014 0.00017 1.83829 A21 1.94732 0.00009 0.00125 -0.00018 0.00096 1.94828 A22 1.96046 0.00003 -0.00442 0.00096 -0.00355 1.95691 A23 1.81210 0.00013 0.00300 0.00183 0.00489 1.81699 A24 1.94783 -0.00013 -0.00029 -0.00091 -0.00126 1.94657 A25 1.83501 0.00011 0.00063 0.00025 0.00104 1.83605 A26 1.94350 0.00038 0.00070 -0.00042 0.00020 1.94370 A27 1.95371 0.00026 0.00129 0.00113 0.00237 1.95609 A28 1.82840 -0.00047 -0.00194 -0.00156 -0.00347 1.82493 A29 1.72170 0.00015 -0.00031 0.00001 -0.00002 1.72168 A30 1.90960 -0.00002 -0.00051 -0.00043 -0.00101 1.90859 A31 1.90778 -0.00014 0.00111 -0.00064 0.00044 1.90822 A32 1.91350 -0.00080 -0.00256 -0.00024 -0.00291 1.91059 A33 2.07053 0.00061 0.00034 0.00136 0.00175 2.07227 A34 3.78544 -0.00012 0.00132 -0.00032 0.00113 3.78657 A35 3.77851 0.00049 0.00133 -0.00018 0.00124 3.77975 A36 3.63520 -0.00064 -0.00286 -0.00023 -0.00294 3.63227 A37 4.15114 0.00004 -0.00267 0.00225 -0.00043 4.15070 A38 4.15814 -0.00011 -0.00037 -0.00178 -0.00217 4.15597 A39 1.99342 -0.00007 0.00103 -0.00042 0.00062 1.99404 D1 -0.00424 0.00002 0.00142 0.00068 0.00210 -0.00215 D2 3.13586 0.00004 0.00031 0.00114 0.00143 3.13730 D3 3.13508 0.00003 0.00075 0.00180 0.00253 3.13760 D4 -0.00800 0.00005 -0.00037 0.00226 0.00186 -0.00614 D5 0.00252 -0.00002 -0.00094 -0.00023 -0.00116 0.00135 D6 -3.13867 -0.00003 -0.00168 -0.00029 -0.00197 -3.14064 D7 -3.13659 -0.00002 -0.00020 -0.00145 -0.00163 -3.13822 D8 0.00541 -0.00004 -0.00094 -0.00150 -0.00244 0.00297 D9 -2.13462 0.00007 0.00807 0.00080 0.00883 -2.12578 D10 -0.00242 -0.00006 0.00182 0.00141 0.00323 0.00081 D11 2.12963 -0.00010 0.00449 -0.00084 0.00366 2.13329 D12 1.00459 0.00008 0.00737 0.00197 0.00928 1.01388 D13 3.13679 -0.00005 0.00111 0.00258 0.00368 3.14047 D14 -1.01435 -0.00010 0.00378 0.00032 0.00411 -1.01023 D15 0.00274 -0.00001 -0.00113 -0.00052 -0.00165 0.00110 D16 -3.13810 -0.00003 -0.00207 -0.00065 -0.00272 -3.14082 D17 -3.13722 -0.00003 0.00009 -0.00103 -0.00092 -3.13814 D18 0.00512 -0.00006 -0.00085 -0.00116 -0.00200 0.00313 D19 -2.10760 -0.00032 -0.00303 -0.00571 -0.00876 -2.11635 D20 0.01407 0.00000 -0.00123 -0.00469 -0.00592 0.00815 D21 2.13912 0.00010 -0.00086 -0.00291 -0.00376 2.13536 D22 1.03244 -0.00030 -0.00419 -0.00523 -0.00945 1.02299 D23 -3.12908 0.00002 -0.00240 -0.00421 -0.00662 -3.13570 D24 -1.00404 0.00012 -0.00203 -0.00242 -0.00445 -1.00849 D25 0.00042 -0.00001 0.00038 -0.00008 0.00030 0.00072 D26 -3.14101 -0.00001 0.00029 -0.00028 0.00000 -3.14101 D27 3.14126 0.00002 0.00131 0.00005 0.00137 -3.14055 D28 -0.00017 0.00001 0.00123 -0.00015 0.00108 0.00091 D29 -0.00215 0.00001 0.00010 0.00054 0.00063 -0.00152 D30 3.13952 0.00002 0.00011 0.00049 0.00060 3.14012 D31 3.13928 0.00002 0.00019 0.00074 0.00093 3.14021 D32 -0.00223 0.00002 0.00020 0.00070 0.00090 -0.00133 D33 0.00065 0.00000 0.00019 -0.00037 -0.00019 0.00046 D34 -3.14134 0.00002 0.00093 -0.00032 0.00061 -3.14073 D35 -3.14102 -0.00001 0.00017 -0.00033 -0.00016 -3.14118 D36 0.00017 0.00001 0.00092 -0.00027 0.00065 0.00082 D37 0.00946 0.00005 -0.00222 -0.00368 -0.00589 0.00358 D38 -1.98180 0.00014 -0.00315 -0.00283 -0.00603 -1.98783 D39 2.13388 -0.00015 -0.00663 -0.00423 -0.01079 2.12309 D40 0.14262 -0.00006 -0.00756 -0.00339 -0.01093 0.13168 D41 -0.01339 -0.00003 0.00202 0.00478 0.00679 -0.00660 D42 1.97931 -0.00002 0.00167 0.00410 0.00580 1.98511 D43 -2.00680 0.00004 0.00099 0.00520 0.00617 -2.00063 D44 2.10444 0.00003 0.00278 0.00447 0.00726 2.11170 D45 -2.18605 0.00004 0.00244 0.00379 0.00628 -2.17978 D46 0.11102 0.00010 0.00175 0.00489 0.00664 0.11766 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.019014 0.001800 NO RMS Displacement 0.004907 0.001200 NO Predicted change in Energy=-1.021955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.478059 -1.050005 0.123949 2 6 0 -2.066126 -1.034024 -0.014763 3 6 0 -1.384157 0.178876 -0.084719 4 6 0 -2.105504 1.379250 -0.015474 5 6 0 -3.494430 1.363422 0.123178 6 6 0 -4.188107 0.146839 0.193348 7 6 0 -4.099819 -2.403687 0.182941 8 6 0 -1.413483 -2.373656 -0.072663 9 1 0 -0.301124 0.196056 -0.191856 10 1 0 -1.574831 2.329224 -0.070479 11 1 0 -4.046720 2.300968 0.177545 12 1 0 -5.271075 0.139471 0.300637 13 1 0 -4.847755 -2.543848 -0.626604 14 1 0 -0.669987 -2.500166 0.741917 15 16 0 -2.746786 -3.548293 0.049605 16 1 0 -4.682303 -2.545996 1.116989 17 1 0 -0.827360 -2.497977 -1.007331 18 8 0 -2.857327 -4.278413 -1.194202 19 8 0 -2.622251 -4.292221 1.283932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418821 0.000000 3 C 2.436826 1.393235 0.000000 4 C 2.793676 2.413595 1.402153 0.000000 5 C 2.413482 2.794070 2.428914 1.395919 0.000000 6 C 1.393348 2.437324 2.817886 2.428925 1.402207 7 C 1.490812 2.459872 3.757140 4.281036 3.815911 8 C 2.460323 1.491278 2.552730 3.816604 4.281874 9 H 3.427145 2.158632 1.088454 2.164912 3.414556 10 H 3.883203 3.399399 2.158832 1.089537 2.157576 11 H 3.399304 3.883543 3.414864 2.157577 1.089483 12 H 2.158930 3.427575 3.906173 3.414355 2.164721 13 H 2.161241 3.223566 4.438849 4.825361 4.202429 14 H 3.220267 2.161328 2.893204 4.205260 4.825725 15 S 2.604176 2.605569 3.970718 4.969523 4.968836 16 H 2.162018 3.226655 4.443737 4.830106 4.205027 17 H 3.225310 2.159373 2.885616 4.201229 4.827185 18 O 3.541956 3.541629 4.823755 5.827846 5.828524 19 O 3.548230 3.551300 4.837023 5.841324 5.839036 6 7 8 9 10 6 C 0.000000 7 C 2.552075 0.000000 8 C 3.757951 2.698636 0.000000 9 H 3.906333 4.618357 2.802672 0.000000 10 H 3.414911 5.370310 4.705648 2.487462 0.000000 11 H 2.158822 4.704958 5.371094 4.312378 2.484461 12 H 1.088295 2.802383 4.619111 4.994614 4.312188 13 H 2.889161 1.111043 3.482821 5.326155 5.896451 14 H 4.436747 3.476421 1.110104 2.877083 4.980134 15 S 3.968888 1.777245 1.781129 4.478808 5.994423 16 H 2.889413 1.109948 3.482838 5.331665 5.902053 17 H 4.441993 3.483478 1.110225 2.863519 4.973759 18 O 4.824845 2.637215 2.640196 5.249738 6.824106 19 O 4.831825 2.638550 2.642416 5.264049 6.839229 11 12 13 14 15 11 H 0.000000 12 H 2.487221 0.000000 13 H 4.975998 2.870396 0.000000 14 H 5.896755 5.322821 4.396419 0.000000 15 S 5.993334 4.476009 2.424921 2.427131 0.000000 16 H 4.977910 2.867895 1.751427 4.030069 2.426959 17 H 5.898990 5.330433 4.038642 1.756314 2.429912 18 O 6.825292 5.251517 2.700498 3.419821 1.446496 19 O 6.835448 5.255762 3.414649 2.704917 1.446547 16 17 18 19 16 H 0.000000 17 H 4.401775 0.000000 18 O 3.416637 2.706592 0.000000 19 O 2.705732 3.419185 2.489296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698651 -0.708601 -0.001956 2 6 0 0.699607 0.710220 -0.002329 3 6 0 1.905181 1.408567 0.000287 4 6 0 3.113161 0.696657 0.001945 5 6 0 3.112114 -0.699260 0.000122 6 6 0 1.902982 -1.409318 -0.001559 7 6 0 -0.648342 -1.347447 0.000453 8 6 0 -0.646888 1.351173 -0.008525 9 1 0 1.910836 2.497007 0.000735 10 1 0 4.057433 1.240196 0.004547 11 1 0 4.055484 -1.244261 0.000044 12 1 0 1.907138 -2.497605 -0.002165 13 1 0 -0.781346 -2.013865 0.879438 14 1 0 -0.780487 2.009855 -0.892052 15 16 0 -1.807281 -0.000057 0.000646 16 1 0 -0.783642 -2.020163 -0.871976 17 1 0 -0.778243 2.024747 0.864197 18 8 0 -2.537334 0.004137 1.249387 19 8 0 -2.551349 -0.005004 -1.239853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5287902 0.6756063 0.5998038 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 340.9441990552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001004 0.000364 -0.000050 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) = -0.101633383219 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296523 -0.000131742 -0.000047574 2 6 0.000248268 -0.000381182 0.000321208 3 6 0.000141088 -0.000069494 0.000008094 4 6 -0.000039192 0.000118079 -0.000003018 5 6 0.000029037 0.000062729 0.000007414 6 6 0.000068002 -0.000056757 -0.000049148 7 6 -0.000811051 0.000480869 -0.000277154 8 6 -0.000893498 0.000171280 0.000021364 9 1 0.000006357 0.000042640 -0.000001093 10 1 0.000006208 -0.000063954 0.000015405 11 1 -0.000012597 -0.000041783 -0.000015374 12 1 -0.000059748 0.000006664 0.000007377 13 1 0.000107765 0.000146655 0.000346946 14 1 0.000169291 0.000075126 -0.000472648 15 16 0.001088746 -0.000553637 -0.000275553 16 1 0.000007981 0.000055656 -0.000014432 17 1 0.000123810 -0.000277865 0.000472578 18 8 0.000001742 0.000086174 -0.000143003 19 8 0.000114314 0.000330541 0.000098611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088746 RMS 0.000288287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830369 RMS 0.000156040 Search for a local minimum. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -1.43D-05 DEPred=-1.02D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 4.6550D+00 1.0492D-01 Trust test= 1.39D+00 RLast= 3.50D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00781 0.01788 0.01798 0.02085 Eigenvalues --- 0.02123 0.02133 0.02187 0.02196 0.02240 Eigenvalues --- 0.02664 0.03244 0.03496 0.05095 0.07153 Eigenvalues --- 0.07449 0.08182 0.09256 0.09904 0.11784 Eigenvalues --- 0.13429 0.16000 0.16006 0.16028 0.16043 Eigenvalues --- 0.17654 0.20114 0.21024 0.22001 0.22643 Eigenvalues --- 0.23153 0.24741 0.25204 0.29557 0.32676 Eigenvalues --- 0.32932 0.33655 0.33801 0.34114 0.34403 Eigenvalues --- 0.36375 0.40869 0.42057 0.42928 0.45418 Eigenvalues --- 0.47103 0.47985 0.53763 0.59041 0.67789 Eigenvalues --- 1.03294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.06352491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31976 -0.18904 -0.27847 0.17909 -0.03134 Iteration 1 RMS(Cart)= 0.00229545 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68118 0.00023 0.00001 0.00043 0.00044 2.68162 R2 2.63305 -0.00004 -0.00015 -0.00008 -0.00022 2.63283 R3 2.81723 -0.00022 0.00005 -0.00035 -0.00029 2.81693 R4 2.63283 0.00007 -0.00042 0.00016 -0.00026 2.63257 R5 2.81811 -0.00028 0.00054 -0.00061 -0.00008 2.81802 R6 2.64969 0.00007 0.00016 0.00015 0.00031 2.64999 R7 2.05688 0.00001 0.00011 -0.00006 0.00005 2.05693 R8 2.63790 0.00001 -0.00011 -0.00004 -0.00015 2.63775 R9 2.05893 -0.00005 0.00008 -0.00011 -0.00003 2.05890 R10 2.64979 0.00004 0.00016 0.00013 0.00029 2.65008 R11 2.05882 -0.00003 0.00005 -0.00005 -0.00001 2.05882 R12 2.05658 0.00006 -0.00005 0.00009 0.00003 2.05661 R13 2.09957 -0.00034 0.00072 -0.00006 0.00066 2.10023 R14 3.35851 0.00083 0.00025 0.00070 0.00096 3.35946 R15 2.09750 -0.00002 -0.00040 0.00067 0.00027 2.09777 R16 2.09779 -0.00024 -0.00066 0.00045 -0.00021 2.09758 R17 3.36585 -0.00059 -0.00093 -0.00031 -0.00123 3.36461 R18 2.09802 -0.00030 0.00003 -0.00041 -0.00038 2.09764 R19 2.73348 0.00008 0.00003 0.00002 0.00005 2.73353 R20 2.73358 -0.00008 0.00002 -0.00038 -0.00036 2.73321 A1 2.09707 -0.00001 -0.00004 -0.00013 -0.00018 2.09689 A2 2.01433 -0.00004 0.00004 0.00008 0.00016 2.01449 A3 2.17178 0.00005 0.00000 0.00006 0.00002 2.17180 A4 2.09650 -0.00003 0.00015 0.00004 0.00018 2.09668 A5 2.01440 0.00018 -0.00047 0.00008 -0.00035 2.01404 A6 2.17228 -0.00015 0.00032 -0.00012 0.00017 2.17246 A7 2.08402 -0.00002 -0.00003 -0.00006 -0.00008 2.08394 A8 2.10103 0.00005 0.00008 0.00025 0.00033 2.10136 A9 2.09814 -0.00003 -0.00006 -0.00020 -0.00025 2.09789 A10 2.10259 0.00002 -0.00003 0.00001 -0.00003 2.10256 A11 2.08675 -0.00004 -0.00001 -0.00015 -0.00016 2.08659 A12 2.09385 0.00003 0.00004 0.00015 0.00019 2.09404 A13 2.10254 0.00002 -0.00001 0.00006 0.00004 2.10258 A14 2.09392 0.00002 0.00005 0.00009 0.00015 2.09407 A15 2.08673 -0.00004 -0.00004 -0.00015 -0.00019 2.08654 A16 2.08365 0.00001 -0.00003 0.00009 0.00006 2.08371 A17 2.10157 0.00000 0.00004 0.00002 0.00006 2.10163 A18 2.09797 -0.00001 -0.00001 -0.00011 -0.00012 2.09785 A19 1.94601 0.00000 -0.00047 0.00061 0.00013 1.94614 A20 1.83829 -0.00025 -0.00007 -0.00027 -0.00027 1.83802 A21 1.94828 0.00005 0.00022 -0.00006 0.00012 1.94841 A22 1.95691 0.00018 -0.00156 0.00096 -0.00063 1.95628 A23 1.81699 -0.00008 0.00175 -0.00167 0.00009 1.81708 A24 1.94657 -0.00004 -0.00021 0.00076 0.00053 1.94710 A25 1.83605 0.00002 0.00036 0.00008 0.00049 1.83655 A26 1.94370 0.00035 0.00030 0.00165 0.00193 1.94563 A27 1.95609 0.00016 0.00089 0.00090 0.00178 1.95787 A28 1.82493 -0.00034 -0.00179 -0.00209 -0.00387 1.82107 A29 1.72168 0.00009 -0.00014 0.00006 -0.00001 1.72167 A30 1.90859 -0.00003 -0.00076 0.00004 -0.00074 1.90785 A31 1.90822 -0.00005 0.00079 -0.00032 0.00046 1.90868 A32 1.91059 -0.00035 -0.00158 -0.00030 -0.00192 1.90867 A33 2.07227 0.00031 0.00111 0.00052 0.00164 2.07392 A34 3.78657 -0.00020 0.00015 -0.00033 -0.00014 3.78643 A35 3.77975 0.00037 0.00067 0.00173 0.00243 3.78218 A36 3.63227 -0.00026 -0.00173 -0.00025 -0.00193 3.63033 A37 4.15070 -0.00001 -0.00019 -0.00039 -0.00059 4.15012 A38 4.15597 -0.00004 -0.00099 0.00050 -0.00049 4.15548 A39 1.99404 -0.00009 -0.00019 -0.00015 -0.00034 1.99370 D1 -0.00215 0.00000 0.00172 0.00010 0.00182 -0.00033 D2 3.13730 0.00001 0.00158 0.00052 0.00209 3.13939 D3 3.13760 0.00001 0.00219 0.00030 0.00249 3.14009 D4 -0.00614 0.00002 0.00205 0.00072 0.00276 -0.00338 D5 0.00135 0.00000 -0.00100 -0.00013 -0.00112 0.00023 D6 -3.14064 0.00000 -0.00136 0.00020 -0.00117 3.14138 D7 -3.13822 -0.00001 -0.00151 -0.00035 -0.00186 -3.14008 D8 0.00297 -0.00001 -0.00188 -0.00002 -0.00190 0.00107 D9 -2.12578 -0.00009 -0.00024 0.00024 -0.00001 -2.12579 D10 0.00081 -0.00003 -0.00245 0.00158 -0.00087 -0.00006 D11 2.13329 -0.00002 -0.00225 0.00197 -0.00028 2.13301 D12 1.01388 -0.00008 0.00026 0.00045 0.00070 1.01457 D13 3.14047 -0.00002 -0.00195 0.00179 -0.00016 3.14031 D14 -1.01023 -0.00001 -0.00176 0.00218 0.00042 -1.00981 D15 0.00110 0.00001 -0.00127 0.00011 -0.00116 -0.00007 D16 -3.14082 0.00000 -0.00166 0.00033 -0.00133 3.14103 D17 -3.13814 -0.00001 -0.00111 -0.00035 -0.00146 -3.13960 D18 0.00313 -0.00001 -0.00150 -0.00013 -0.00163 0.00149 D19 -2.11635 -0.00018 -0.00172 -0.00421 -0.00593 -2.12228 D20 0.00815 0.00001 -0.00053 -0.00263 -0.00316 0.00499 D21 2.13536 0.00004 0.00046 -0.00313 -0.00267 2.13269 D22 1.02299 -0.00016 -0.00187 -0.00377 -0.00565 1.01734 D23 -3.13570 0.00002 -0.00068 -0.00219 -0.00288 -3.13858 D24 -1.00849 0.00006 0.00031 -0.00269 -0.00239 -1.01087 D25 0.00072 -0.00001 0.00012 -0.00029 -0.00016 0.00056 D26 -3.14101 -0.00001 0.00001 -0.00013 -0.00012 -3.14112 D27 -3.14055 0.00000 0.00051 -0.00051 0.00001 -3.14054 D28 0.00091 -0.00001 0.00040 -0.00035 0.00006 0.00097 D29 -0.00152 0.00000 0.00060 0.00026 0.00085 -0.00066 D30 3.14012 0.00001 0.00061 0.00025 0.00086 3.14098 D31 3.14021 0.00001 0.00071 0.00010 0.00081 3.14102 D32 -0.00133 0.00001 0.00072 0.00009 0.00081 -0.00052 D33 0.00046 0.00000 -0.00015 -0.00005 -0.00020 0.00026 D34 -3.14073 0.00000 0.00022 -0.00037 -0.00016 -3.14089 D35 -3.14118 -0.00001 -0.00016 -0.00004 -0.00020 -3.14138 D36 0.00082 -0.00001 0.00021 -0.00037 -0.00016 0.00066 D37 0.00358 0.00003 0.00183 -0.00274 -0.00091 0.00267 D38 -1.98783 0.00005 0.00126 -0.00242 -0.00118 -1.98901 D39 2.12309 -0.00003 0.00032 -0.00163 -0.00129 2.12181 D40 0.13168 -0.00001 -0.00025 -0.00130 -0.00155 0.13013 D41 -0.00660 -0.00002 -0.00082 0.00310 0.00227 -0.00433 D42 1.98511 -0.00003 -0.00147 0.00306 0.00159 1.98670 D43 -2.00063 0.00007 -0.00063 0.00325 0.00261 -1.99802 D44 2.11170 0.00004 -0.00034 0.00459 0.00424 2.11595 D45 -2.17978 0.00003 -0.00100 0.00455 0.00357 -2.17621 D46 0.11766 0.00013 -0.00015 0.00474 0.00459 0.12225 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.010762 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-4.433858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.478515 -1.050064 0.123220 2 6 0 -2.066283 -1.034009 -0.014806 3 6 0 -1.384025 0.178687 -0.082743 4 6 0 -2.105402 1.379237 -0.013579 5 6 0 -3.494474 1.363442 0.122778 6 6 0 -4.188431 0.146773 0.191746 7 6 0 -4.100245 -2.403538 0.183361 8 6 0 -1.414255 -2.373808 -0.074587 9 1 0 -0.300794 0.196090 -0.188087 10 1 0 -1.574364 2.329086 -0.066912 11 1 0 -4.046962 2.300917 0.176306 12 1 0 -5.271578 0.139608 0.297402 13 1 0 -4.848033 -2.544749 -0.626620 14 1 0 -0.666803 -2.500246 0.736222 15 16 0 -2.746601 -3.548254 0.050422 16 1 0 -4.683084 -2.545077 1.117476 17 1 0 -0.829510 -2.499851 -1.009648 18 8 0 -2.859088 -4.279865 -1.192362 19 8 0 -2.618759 -4.288559 1.286361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419051 0.000000 3 C 2.437034 1.393098 0.000000 4 C 2.793860 2.413563 1.402315 0.000000 5 C 2.413558 2.793998 2.428966 1.395838 0.000000 6 C 1.393232 2.437298 2.817988 2.429020 1.402361 7 C 1.490657 2.460057 3.757199 4.281071 3.815857 8 C 2.460203 1.491234 2.552687 3.816642 4.281741 9 H 3.427495 2.158731 1.088481 2.164925 3.414519 10 H 3.883374 3.399281 2.158865 1.089523 2.157608 11 H 3.399267 3.883470 3.414996 2.157593 1.089481 12 H 2.158874 3.427647 3.906291 3.414391 2.164801 13 H 2.161464 3.224094 4.439848 4.826542 4.203294 14 H 3.222502 2.161583 2.891677 4.205015 4.827019 15 S 2.604218 2.605478 3.970445 4.969447 4.968833 16 H 2.162081 3.226923 4.443332 4.829489 4.204609 17 H 3.225291 2.160559 2.888115 4.203258 4.827986 18 O 3.542042 3.542705 4.825531 5.829494 5.829255 19 O 3.546820 3.548290 4.832732 5.837576 5.836602 6 7 8 9 10 6 C 0.000000 7 C 2.551849 0.000000 8 C 3.757701 2.698512 0.000000 9 H 3.906460 4.618643 2.803043 0.000000 10 H 3.415076 5.370330 4.705626 2.487235 0.000000 11 H 2.158839 4.704762 5.370954 4.312407 2.484692 12 H 1.088312 2.802253 4.618938 4.994756 4.312301 13 H 2.889479 1.111394 3.482067 5.327466 5.897835 14 H 4.439034 3.479012 1.109991 2.873767 4.979070 15 S 3.968888 1.777751 1.780477 4.478724 5.994251 16 H 2.889240 1.110092 3.483618 5.331318 5.901219 17 H 4.441882 3.482851 1.110023 2.867508 4.976163 18 O 4.824731 2.636984 2.640079 5.252390 6.826082 19 O 4.830551 2.639075 2.639939 5.259185 6.834862 11 12 13 14 15 11 H 0.000000 12 H 2.487087 0.000000 13 H 4.976633 2.870363 0.000000 14 H 5.898317 5.325913 4.397954 0.000000 15 S 5.993295 4.476253 2.425164 2.427798 0.000000 16 H 4.977359 2.868167 1.751879 4.034585 2.427949 17 H 5.899649 5.329831 4.036985 1.753436 2.428607 18 O 6.825759 5.250833 2.699369 3.419443 1.446520 19 O 6.833241 5.255869 3.416143 2.703858 1.446354 16 17 18 19 16 H 0.000000 17 H 4.401901 0.000000 18 O 3.416402 2.705738 0.000000 19 O 2.707340 3.416510 2.490362 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698536 -0.708893 -0.001754 2 6 0 0.699353 0.710158 -0.000822 3 6 0 1.904617 1.408770 0.000715 4 6 0 3.112879 0.697020 0.001412 5 6 0 3.112073 -0.698817 -0.000096 6 6 0 1.902962 -1.409216 -0.001529 7 6 0 -0.648153 -1.348022 -0.001361 8 6 0 -0.647401 1.350488 -0.004138 9 1 0 1.910332 2.497236 0.000904 10 1 0 4.056943 1.240895 0.003060 11 1 0 4.055454 -1.243794 -0.000119 12 1 0 1.907484 -2.497518 -0.002038 13 1 0 -0.782086 -2.015530 0.877100 14 1 0 -0.781097 2.014706 -0.883354 15 16 0 -1.807408 -0.000238 0.000324 16 1 0 -0.782603 -2.019869 -0.874774 17 1 0 -0.780539 2.021449 0.870068 18 8 0 -2.538896 0.000022 1.248260 19 8 0 -2.547922 -0.000359 -1.242085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5281187 0.6757437 0.5999289 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 340.9507044887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000819 0.000133 -0.000046 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) = -0.101639757159 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165987 -0.000067467 -0.000018799 2 6 0.000167816 -0.000486754 0.000246754 3 6 0.000116339 0.000022705 0.000003468 4 6 -0.000027874 0.000055374 0.000000434 5 6 0.000005490 0.000013912 -0.000004922 6 6 0.000080581 0.000029474 -0.000040501 7 6 -0.000862651 0.000242723 -0.000436501 8 6 -0.000559340 0.000238488 -0.000093615 9 1 -0.000017581 0.000022380 -0.000020706 10 1 -0.000003288 -0.000058877 0.000010316 11 1 -0.000002161 -0.000039721 -0.000006303 12 1 -0.000048069 0.000009173 0.000023603 13 1 0.000211832 0.000180542 0.000488761 14 1 0.000060227 0.000049662 -0.000242979 15 16 0.000834264 -0.000220168 -0.000131076 16 1 0.000098835 0.000055366 -0.000103945 17 1 0.000096906 -0.000095265 0.000235886 18 8 0.000029429 0.000003405 -0.000045930 19 8 -0.000014768 0.000045050 0.000136057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862651 RMS 0.000230626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645025 RMS 0.000113405 Search for a local minimum. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 DE= -6.37D-06 DEPred=-4.43D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 4.6550D+00 4.8297D-02 Trust test= 1.44D+00 RLast= 1.61D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00691 0.01787 0.01813 0.02085 Eigenvalues --- 0.02128 0.02132 0.02187 0.02210 0.02240 Eigenvalues --- 0.02684 0.03275 0.03509 0.05164 0.07321 Eigenvalues --- 0.07516 0.08031 0.09185 0.09852 0.10882 Eigenvalues --- 0.13243 0.15936 0.16000 0.16009 0.16034 Eigenvalues --- 0.17542 0.18780 0.21701 0.22001 0.22619 Eigenvalues --- 0.23116 0.24317 0.25379 0.29244 0.31682 Eigenvalues --- 0.33389 0.33655 0.33802 0.33963 0.35671 Eigenvalues --- 0.36584 0.38797 0.41971 0.43478 0.45353 Eigenvalues --- 0.47327 0.47941 0.53106 0.59019 0.66310 Eigenvalues --- 0.95746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.34752936D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79749 -0.61155 -0.48582 0.36290 -0.06302 Iteration 1 RMS(Cart)= 0.00213857 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68162 0.00012 0.00034 -0.00011 0.00024 2.68185 R2 2.63283 0.00000 -0.00012 -0.00004 -0.00016 2.63267 R3 2.81693 -0.00015 -0.00017 0.00014 -0.00003 2.81690 R4 2.63257 0.00008 0.00003 -0.00011 -0.00009 2.63249 R5 2.81802 -0.00036 -0.00042 -0.00028 -0.00070 2.81732 R6 2.64999 0.00001 0.00039 -0.00025 0.00014 2.65013 R7 2.05693 -0.00002 0.00005 -0.00009 -0.00005 2.05689 R8 2.63775 -0.00002 0.00006 -0.00029 -0.00023 2.63752 R9 2.05890 -0.00005 -0.00007 -0.00010 -0.00017 2.05873 R10 2.65008 -0.00003 0.00028 -0.00023 0.00006 2.65014 R11 2.05882 -0.00003 -0.00002 -0.00008 -0.00010 2.05872 R12 2.05661 0.00005 0.00016 0.00001 0.00017 2.05678 R13 2.10023 -0.00052 -0.00056 -0.00095 -0.00151 2.09873 R14 3.35946 0.00065 0.00114 0.00048 0.00162 3.36108 R15 2.09777 -0.00015 0.00033 -0.00094 -0.00062 2.09715 R16 2.09758 -0.00014 -0.00033 -0.00018 -0.00051 2.09707 R17 3.36461 -0.00031 -0.00060 -0.00045 -0.00106 3.36356 R18 2.09764 -0.00014 -0.00093 0.00092 -0.00001 2.09763 R19 2.73353 0.00004 -0.00009 0.00007 -0.00002 2.73351 R20 2.73321 0.00009 -0.00031 0.00063 0.00032 2.73353 A1 2.09689 -0.00001 -0.00020 -0.00001 -0.00020 2.09669 A2 2.01449 -0.00004 0.00009 -0.00007 0.00000 2.01449 A3 2.17180 0.00005 0.00011 0.00008 0.00020 2.17201 A4 2.09668 -0.00004 0.00017 -0.00009 0.00008 2.09676 A5 2.01404 0.00018 0.00007 0.00014 0.00020 2.01424 A6 2.17246 -0.00014 -0.00024 -0.00005 -0.00028 2.17218 A7 2.08394 -0.00001 -0.00006 0.00004 -0.00002 2.08392 A8 2.10136 0.00003 0.00032 0.00000 0.00032 2.10168 A9 2.09789 -0.00002 -0.00026 -0.00003 -0.00030 2.09759 A10 2.10256 0.00002 -0.00008 0.00007 -0.00001 2.10255 A11 2.08659 -0.00004 -0.00022 -0.00006 -0.00028 2.08631 A12 2.09404 0.00002 0.00030 0.00000 0.00029 2.09433 A13 2.10258 0.00002 0.00000 -0.00001 0.00000 2.10258 A14 2.09407 0.00001 0.00024 0.00002 0.00026 2.09433 A15 2.08654 -0.00003 -0.00025 -0.00001 -0.00025 2.08628 A16 2.08371 0.00002 0.00017 0.00000 0.00016 2.08388 A17 2.10163 0.00000 -0.00002 0.00007 0.00005 2.10168 A18 2.09785 -0.00002 -0.00014 -0.00008 -0.00022 2.09763 A19 1.94614 -0.00001 0.00046 -0.00016 0.00032 1.94646 A20 1.83802 -0.00017 -0.00031 -0.00017 -0.00050 1.83751 A21 1.94841 0.00002 -0.00026 -0.00047 -0.00071 1.94769 A22 1.95628 0.00019 0.00102 0.00066 0.00169 1.95797 A23 1.81708 -0.00007 -0.00006 0.00048 0.00042 1.81750 A24 1.94710 -0.00005 0.00017 -0.00024 -0.00007 1.94704 A25 1.83655 0.00003 0.00022 0.00011 0.00032 1.83686 A26 1.94563 0.00014 0.00115 0.00021 0.00137 1.94700 A27 1.95787 0.00007 0.00140 0.00018 0.00158 1.95944 A28 1.82107 -0.00016 -0.00230 -0.00135 -0.00366 1.81741 A29 1.72167 0.00000 0.00003 0.00000 0.00000 1.72167 A30 1.90785 0.00002 -0.00024 0.00003 -0.00021 1.90765 A31 1.90868 -0.00004 -0.00050 0.00065 0.00015 1.90883 A32 1.90867 -0.00004 -0.00090 0.00017 -0.00072 1.90795 A33 2.07392 0.00008 0.00135 -0.00002 0.00132 2.07524 A34 3.78643 -0.00015 -0.00057 -0.00064 -0.00122 3.78521 A35 3.78218 0.00017 0.00137 0.00032 0.00168 3.78386 A36 3.63033 -0.00003 -0.00087 0.00017 -0.00072 3.62962 A37 4.15012 0.00003 0.00138 0.00082 0.00219 4.15231 A38 4.15548 -0.00006 -0.00010 -0.00156 -0.00166 4.15382 A39 1.99370 -0.00006 -0.00026 -0.00086 -0.00112 1.99258 D1 -0.00033 -0.00002 0.00114 -0.00015 0.00099 0.00067 D2 3.13939 -0.00001 0.00190 0.00017 0.00206 3.14145 D3 3.14009 -0.00001 0.00193 0.00022 0.00216 -3.14093 D4 -0.00338 0.00000 0.00269 0.00053 0.00323 -0.00015 D5 0.00023 0.00002 -0.00073 0.00021 -0.00052 -0.00029 D6 3.14138 0.00002 -0.00061 0.00024 -0.00037 3.14101 D7 -3.14008 0.00000 -0.00160 -0.00019 -0.00180 3.14131 D8 0.00107 0.00000 -0.00148 -0.00016 -0.00164 -0.00058 D9 -2.12579 -0.00011 -0.00341 0.00046 -0.00295 -2.12874 D10 -0.00006 0.00000 -0.00210 0.00107 -0.00103 -0.00109 D11 2.13301 -0.00003 -0.00347 0.00025 -0.00322 2.12979 D12 1.01457 -0.00009 -0.00258 0.00085 -0.00173 1.01285 D13 3.14031 0.00002 -0.00126 0.00145 0.00019 3.14050 D14 -1.00981 -0.00002 -0.00264 0.00064 -0.00200 -1.01181 D15 -0.00007 0.00001 -0.00058 0.00000 -0.00058 -0.00064 D16 3.14103 0.00002 -0.00063 0.00030 -0.00033 3.14070 D17 -3.13960 0.00000 -0.00141 -0.00034 -0.00175 -3.14135 D18 0.00149 0.00001 -0.00146 -0.00005 -0.00151 -0.00001 D19 -2.12228 -0.00009 -0.00378 -0.00199 -0.00576 -2.12805 D20 0.00499 -0.00001 -0.00184 -0.00184 -0.00368 0.00130 D21 2.13269 0.00005 -0.00174 -0.00028 -0.00202 2.13067 D22 1.01734 -0.00008 -0.00298 -0.00166 -0.00464 1.01270 D23 -3.13858 0.00000 -0.00105 -0.00151 -0.00256 -3.14114 D24 -1.01087 0.00006 -0.00095 0.00005 -0.00090 -1.01177 D25 0.00056 0.00000 -0.00037 0.00008 -0.00029 0.00026 D26 -3.14112 -0.00001 -0.00031 -0.00003 -0.00034 -3.14146 D27 -3.14054 -0.00001 -0.00032 -0.00022 -0.00054 -3.14108 D28 0.00097 -0.00001 -0.00027 -0.00032 -0.00059 0.00038 D29 -0.00066 0.00000 0.00078 -0.00001 0.00077 0.00011 D30 3.14098 0.00000 0.00081 -0.00007 0.00074 -3.14146 D31 3.14102 0.00000 0.00072 0.00009 0.00081 -3.14135 D32 -0.00052 0.00000 0.00075 0.00004 0.00079 0.00026 D33 0.00026 0.00000 -0.00022 -0.00013 -0.00035 -0.00009 D34 -3.14089 -0.00001 -0.00034 -0.00016 -0.00050 -3.14139 D35 -3.14138 0.00000 -0.00025 -0.00008 -0.00033 3.14148 D36 0.00066 -0.00001 -0.00037 -0.00011 -0.00048 0.00018 D37 0.00267 -0.00001 0.00084 -0.00189 -0.00105 0.00162 D38 -1.98901 0.00002 0.00146 -0.00261 -0.00115 -1.99016 D39 2.12181 -0.00003 0.00181 -0.00181 -0.00002 2.12179 D40 0.13013 0.00000 0.00243 -0.00254 -0.00012 0.13001 D41 -0.00433 0.00001 0.00049 0.00215 0.00263 -0.00169 D42 1.98670 0.00002 0.00007 0.00239 0.00246 1.98916 D43 -1.99802 0.00007 0.00075 0.00301 0.00375 -1.99427 D44 2.11595 0.00001 0.00164 0.00202 0.00365 2.11960 D45 -2.17621 0.00002 0.00122 0.00226 0.00348 -2.17274 D46 0.12225 0.00007 0.00189 0.00288 0.00477 0.12702 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.010120 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-2.728496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.479212 -1.050213 0.122026 2 6 0 -2.066723 -1.034336 -0.014658 3 6 0 -1.384053 0.178180 -0.080712 4 6 0 -2.105260 1.378925 -0.011707 5 6 0 -3.494446 1.363369 0.122259 6 6 0 -4.188752 0.146789 0.189889 7 6 0 -4.101019 -2.403594 0.183082 8 6 0 -1.414976 -2.373758 -0.076642 9 1 0 -0.300717 0.195704 -0.184700 10 1 0 -1.573653 2.328449 -0.063271 11 1 0 -4.047067 2.300748 0.175003 12 1 0 -5.272127 0.140041 0.294170 13 1 0 -4.849734 -2.544844 -0.624941 14 1 0 -0.664278 -2.499687 0.730867 15 16 0 -2.746213 -3.548347 0.050867 16 1 0 -4.681689 -2.544477 1.118258 17 1 0 -0.830668 -2.500077 -1.011932 18 8 0 -2.859432 -4.281748 -1.190783 19 8 0 -2.617185 -4.285306 1.288877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419176 0.000000 3 C 2.437158 1.393052 0.000000 4 C 2.793983 2.413570 1.402388 0.000000 5 C 2.413629 2.793945 2.428915 1.395717 0.000000 6 C 1.393149 2.437192 2.817898 2.428938 1.402391 7 C 1.490641 2.460148 3.757265 4.281173 3.815971 8 C 2.460144 1.490861 2.552128 3.816194 4.281340 9 H 3.427714 2.158863 1.088457 2.164790 3.414319 10 H 3.883406 3.399088 2.158683 1.089431 2.157602 11 H 3.399147 3.883364 3.415015 2.157598 1.089427 12 H 2.158908 3.427704 3.906291 3.414299 2.164771 13 H 2.161067 3.224784 4.440944 4.827438 4.203479 14 H 3.224207 2.160998 2.889240 4.203746 4.827365 15 S 2.604424 2.605044 3.969860 4.969179 4.968893 16 H 2.161309 3.225225 4.441260 4.827825 4.203905 17 H 3.225330 2.161200 2.889025 4.203772 4.827869 18 O 3.542656 3.543634 4.827002 5.831142 5.830494 19 O 3.545484 3.545563 4.828985 5.834132 5.834219 6 7 8 9 10 6 C 0.000000 7 C 2.551900 0.000000 8 C 3.757396 2.698735 0.000000 9 H 3.906345 4.618864 2.802746 0.000000 10 H 3.415036 5.370335 4.704903 2.486708 0.000000 11 H 2.158666 4.704658 5.370496 4.312277 2.485018 12 H 1.088403 2.802484 4.618907 4.994731 4.312262 13 H 2.888898 1.110597 3.482450 5.328975 5.898912 14 H 4.440541 3.481449 1.109719 2.869769 4.976798 15 S 3.969165 1.778606 1.779918 4.478154 5.993718 16 H 2.889251 1.109766 3.482577 5.329091 5.899263 17 H 4.441509 3.483182 1.110018 2.869216 4.976611 18 O 4.825483 2.637519 2.639732 5.254217 6.827826 19 O 4.829189 2.639202 2.638932 5.255179 6.830741 11 12 13 14 15 11 H 0.000000 12 H 2.486690 0.000000 13 H 4.976339 2.869110 0.000000 14 H 5.898849 5.328334 4.399806 0.000000 15 S 5.993291 4.477013 2.426630 2.428279 0.000000 16 H 4.976815 2.869561 1.751281 4.036293 2.427580 17 H 5.899319 5.329417 4.037902 1.750724 2.428522 18 O 6.826793 5.251514 2.701539 3.418651 1.446509 19 O 6.830914 5.255650 3.417043 2.704377 1.446523 16 17 18 19 16 H 0.000000 17 H 4.401141 0.000000 18 O 3.416197 2.705959 0.000000 19 O 2.705877 3.416490 2.491468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698476 -0.709350 -0.000923 2 6 0 0.698915 0.709825 0.000083 3 6 0 1.903898 1.408832 0.000409 4 6 0 3.112454 0.697436 0.000522 5 6 0 3.112080 -0.698281 -0.000006 6 6 0 1.903161 -1.409065 -0.000787 7 6 0 -0.648028 -1.348831 -0.002074 8 6 0 -0.647550 1.349903 -0.000360 9 1 0 1.909582 2.497274 0.000338 10 1 0 4.056111 1.241835 0.000901 11 1 0 4.055443 -1.243183 0.000209 12 1 0 1.908253 -2.497456 -0.001007 13 1 0 -0.781891 -2.018356 0.873851 14 1 0 -0.780872 2.018544 -0.875929 15 16 0 -1.807521 -0.000124 0.000147 16 1 0 -0.781755 -2.017749 -0.877430 17 1 0 -0.781050 2.019546 0.874795 18 8 0 -2.540785 -0.002085 1.247027 19 8 0 -2.544705 0.001925 -1.244435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274370 0.6758598 0.6000362 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 340.9573305520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000453 0.000131 -0.000045 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) = -0.101644022027 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039373 -0.000040351 0.000032874 2 6 0.000049400 -0.000298802 0.000073893 3 6 0.000078023 0.000082048 -0.000013651 4 6 0.000034183 0.000010333 0.000007352 5 6 -0.000042866 0.000004441 -0.000005357 6 6 -0.000009711 0.000026605 -0.000021448 7 6 -0.000344332 0.000189851 -0.000290169 8 6 -0.000214710 0.000137309 -0.000143512 9 1 -0.000010561 -0.000002559 -0.000018444 10 1 -0.000002025 -0.000004720 -0.000002084 11 1 0.000001838 -0.000002135 0.000003173 12 1 -0.000010304 -0.000002016 0.000018528 13 1 0.000073965 0.000058096 0.000235703 14 1 0.000058413 -0.000035507 0.000030849 15 16 0.000446310 -0.000063181 0.000010305 16 1 -0.000048360 0.000017947 0.000033040 17 1 -0.000026383 -0.000016435 0.000075636 18 8 0.000061649 -0.000055944 0.000065736 19 8 -0.000055156 -0.000004980 -0.000092425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446310 RMS 0.000114774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373224 RMS 0.000058219 Search for a local minimum. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 DE= -4.26D-06 DEPred=-2.73D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 4.6550D+00 4.9018D-02 Trust test= 1.56D+00 RLast= 1.63D-02 DXMaxT set to 2.77D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00692 0.01787 0.01806 0.02085 Eigenvalues --- 0.02122 0.02132 0.02188 0.02225 0.02240 Eigenvalues --- 0.02734 0.03084 0.03528 0.05545 0.07028 Eigenvalues --- 0.07458 0.08163 0.08933 0.09805 0.10264 Eigenvalues --- 0.13541 0.15921 0.16001 0.16009 0.16036 Eigenvalues --- 0.17697 0.18512 0.21675 0.22001 0.22683 Eigenvalues --- 0.23055 0.24087 0.25360 0.28770 0.30662 Eigenvalues --- 0.33511 0.33655 0.33801 0.33858 0.36164 Eigenvalues --- 0.36347 0.37819 0.41962 0.43080 0.45402 Eigenvalues --- 0.46958 0.47926 0.52252 0.58763 0.62621 Eigenvalues --- 0.91459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.15416629D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23726 -0.08150 -0.29029 0.09489 0.03964 Iteration 1 RMS(Cart)= 0.00066723 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 0.00005 0.00015 -0.00002 0.00013 2.68199 R2 2.63267 0.00003 -0.00002 0.00005 0.00003 2.63270 R3 2.81690 -0.00006 -0.00015 0.00009 -0.00006 2.81684 R4 2.63249 0.00010 0.00008 0.00013 0.00021 2.63269 R5 2.81732 -0.00016 -0.00044 -0.00012 -0.00056 2.81676 R6 2.65013 0.00001 0.00003 0.00005 0.00008 2.65021 R7 2.05689 -0.00001 -0.00004 0.00000 -0.00004 2.05685 R8 2.63752 0.00004 -0.00007 0.00015 0.00008 2.63760 R9 2.05873 -0.00001 -0.00010 0.00006 -0.00004 2.05869 R10 2.65014 0.00000 -0.00001 0.00005 0.00004 2.65017 R11 2.05872 0.00000 -0.00006 0.00004 -0.00002 2.05870 R12 2.05678 0.00001 0.00009 -0.00001 0.00008 2.05686 R13 2.09873 -0.00023 -0.00070 -0.00025 -0.00095 2.09777 R14 3.36108 0.00037 0.00067 0.00023 0.00090 3.36198 R15 2.09715 0.00005 0.00006 0.00033 0.00039 2.09755 R16 2.09707 0.00007 0.00013 -0.00005 0.00009 2.09715 R17 3.36356 -0.00015 0.00002 -0.00021 -0.00018 3.36338 R18 2.09763 -0.00008 -0.00001 -0.00036 -0.00037 2.09726 R19 2.73351 -0.00003 -0.00004 -0.00004 -0.00008 2.73342 R20 2.73353 -0.00008 0.00007 -0.00033 -0.00027 2.73326 A1 2.09669 0.00001 -0.00011 0.00008 -0.00003 2.09666 A2 2.01449 -0.00002 0.00003 -0.00002 0.00001 2.01450 A3 2.17201 0.00000 0.00008 -0.00006 0.00002 2.17202 A4 2.09676 -0.00003 0.00001 -0.00004 -0.00003 2.09673 A5 2.01424 0.00008 0.00021 0.00002 0.00024 2.01448 A6 2.17218 -0.00005 -0.00022 0.00002 -0.00020 2.17198 A7 2.08392 0.00000 -0.00001 0.00001 0.00000 2.08392 A8 2.10168 0.00000 0.00013 -0.00009 0.00004 2.10171 A9 2.09759 0.00000 -0.00012 0.00008 -0.00004 2.09756 A10 2.10255 0.00001 0.00000 0.00000 0.00000 2.10254 A11 2.08631 -0.00001 -0.00011 0.00005 -0.00007 2.08624 A12 2.09433 0.00000 0.00011 -0.00004 0.00007 2.09440 A13 2.10258 0.00001 0.00001 -0.00002 -0.00001 2.10257 A14 2.09433 0.00000 0.00009 -0.00003 0.00006 2.09439 A15 2.08628 0.00000 -0.00010 0.00005 -0.00005 2.08623 A16 2.08388 0.00000 0.00009 -0.00002 0.00007 2.08395 A17 2.10168 0.00000 0.00000 -0.00003 -0.00003 2.10165 A18 2.09763 0.00000 -0.00009 0.00005 -0.00004 2.09759 A19 1.94646 0.00001 0.00058 -0.00001 0.00057 1.94703 A20 1.83751 -0.00008 -0.00022 -0.00007 -0.00028 1.83723 A21 1.94769 0.00001 -0.00037 -0.00001 -0.00038 1.94731 A22 1.95797 0.00008 0.00110 0.00023 0.00134 1.95931 A23 1.81750 -0.00006 -0.00069 -0.00002 -0.00072 1.81678 A24 1.94704 -0.00001 0.00025 -0.00003 0.00022 1.94726 A25 1.83686 0.00004 -0.00005 0.00010 0.00006 1.83692 A26 1.94700 0.00001 0.00055 0.00011 0.00065 1.94765 A27 1.95944 -0.00001 0.00027 0.00017 0.00044 1.95988 A28 1.81741 0.00000 -0.00082 -0.00003 -0.00085 1.81656 A29 1.72167 -0.00002 -0.00001 -0.00002 -0.00002 1.72164 A30 1.90765 0.00007 0.00003 0.00058 0.00060 1.90825 A31 1.90883 -0.00001 -0.00006 -0.00034 -0.00040 1.90843 A32 1.90795 0.00008 0.00006 0.00023 0.00029 1.90824 A33 2.07524 -0.00009 0.00033 -0.00038 -0.00005 2.07519 A34 3.78521 -0.00007 -0.00059 -0.00008 -0.00066 3.78454 A35 3.78386 0.00005 0.00050 0.00021 0.00071 3.78457 A36 3.62962 0.00006 0.00005 0.00021 0.00027 3.62988 A37 4.15231 0.00000 0.00081 0.00020 0.00100 4.15331 A38 4.15382 0.00000 -0.00008 0.00026 0.00018 4.15400 A39 1.99258 -0.00001 -0.00045 0.00006 -0.00038 1.99220 D1 0.00067 -0.00001 0.00021 -0.00051 -0.00030 0.00036 D2 3.14145 -0.00001 0.00071 -0.00034 0.00037 -3.14136 D3 -3.14093 -0.00001 0.00059 -0.00077 -0.00018 -3.14111 D4 -0.00015 -0.00001 0.00109 -0.00060 0.00049 0.00035 D5 -0.00029 0.00001 -0.00013 0.00022 0.00009 -0.00020 D6 3.14101 0.00001 0.00004 0.00028 0.00033 3.14134 D7 3.14131 0.00001 -0.00055 0.00050 -0.00005 3.14126 D8 -0.00058 0.00001 -0.00037 0.00056 0.00019 -0.00039 D9 -2.12874 -0.00005 -0.00298 0.00154 -0.00144 -2.13018 D10 -0.00109 0.00001 -0.00144 0.00177 0.00033 -0.00076 D11 2.12979 0.00001 -0.00225 0.00158 -0.00067 2.12911 D12 1.01285 -0.00005 -0.00259 0.00127 -0.00131 1.01153 D13 3.14050 0.00001 -0.00105 0.00151 0.00046 3.14096 D14 -1.01181 0.00001 -0.00185 0.00131 -0.00054 -1.01235 D15 -0.00064 0.00001 -0.00005 0.00045 0.00040 -0.00025 D16 3.14070 0.00001 0.00017 0.00041 0.00058 3.14128 D17 -3.14135 0.00001 -0.00060 0.00026 -0.00034 3.14149 D18 -0.00001 0.00001 -0.00038 0.00023 -0.00016 -0.00017 D19 -2.12805 0.00000 -0.00059 -0.00116 -0.00175 -2.12980 D20 0.00130 0.00001 -0.00015 -0.00090 -0.00105 0.00025 D21 2.13067 0.00001 -0.00007 -0.00116 -0.00124 2.12943 D22 1.01270 0.00001 -0.00007 -0.00098 -0.00104 1.01166 D23 -3.14114 0.00001 0.00037 -0.00072 -0.00035 -3.14148 D24 -1.01177 0.00001 0.00045 -0.00099 -0.00053 -1.01230 D25 0.00026 0.00000 -0.00018 -0.00010 -0.00028 -0.00002 D26 -3.14146 0.00000 -0.00014 -0.00004 -0.00018 3.14154 D27 -3.14108 0.00000 -0.00040 -0.00007 -0.00047 -3.14154 D28 0.00038 0.00000 -0.00035 -0.00001 -0.00036 0.00002 D29 0.00011 0.00000 0.00026 -0.00019 0.00007 0.00018 D30 -3.14146 0.00000 0.00027 -0.00017 0.00010 -3.14136 D31 -3.14135 0.00000 0.00021 -0.00025 -0.00003 -3.14139 D32 0.00026 0.00000 0.00022 -0.00022 0.00000 0.00026 D33 -0.00009 0.00000 -0.00010 0.00013 0.00003 -0.00006 D34 -3.14139 0.00000 -0.00028 0.00006 -0.00021 3.14158 D35 3.14148 0.00000 -0.00011 0.00010 0.00000 3.14148 D36 0.00018 0.00000 -0.00028 0.00004 -0.00024 -0.00006 D37 0.00162 0.00000 0.00116 -0.00200 -0.00084 0.00078 D38 -1.99016 0.00000 0.00122 -0.00180 -0.00058 -1.99074 D39 2.12179 0.00001 0.00237 -0.00192 0.00045 2.12224 D40 0.13001 0.00001 0.00243 -0.00172 0.00070 0.13072 D41 -0.00169 0.00000 -0.00062 0.00171 0.00108 -0.00061 D42 1.98916 0.00006 -0.00061 0.00223 0.00161 1.99077 D43 -1.99427 0.00001 -0.00018 0.00164 0.00146 -1.99281 D44 2.11960 0.00000 -0.00019 0.00183 0.00164 2.12124 D45 -2.17274 0.00007 -0.00019 0.00235 0.00217 -2.17057 D46 0.12702 0.00001 0.00025 0.00177 0.00202 0.12904 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-7.194776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.479437 -1.050265 0.121706 2 6 0 -2.066828 -1.034513 -0.014486 3 6 0 -1.384019 0.178058 -0.080390 4 6 0 -2.105163 1.378880 -0.011241 5 6 0 -3.494426 1.363399 0.122377 6 6 0 -4.188839 0.146834 0.189589 7 6 0 -4.101403 -2.403552 0.182402 8 6 0 -1.415073 -2.373572 -0.077061 9 1 0 -0.300718 0.195560 -0.184536 10 1 0 -1.573420 2.328319 -0.062518 11 1 0 -4.047044 2.300768 0.175146 12 1 0 -5.272262 0.140182 0.293800 13 1 0 -4.850692 -2.544631 -0.624423 14 1 0 -0.663285 -2.499493 0.729499 15 16 0 -2.745940 -3.548369 0.051045 16 1 0 -4.681856 -2.544345 1.117974 17 1 0 -0.831376 -2.500383 -1.012433 18 8 0 -2.857915 -4.282773 -1.190073 19 8 0 -2.617508 -4.284287 1.289572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419246 0.000000 3 C 2.437293 1.393162 0.000000 4 C 2.794110 2.413700 1.402428 0.000000 5 C 2.413711 2.794056 2.428984 1.395759 0.000000 6 C 1.393164 2.437244 2.817956 2.428987 1.402412 7 C 1.490608 2.460188 3.757386 4.281269 3.816012 8 C 2.460131 1.490563 2.551821 3.815947 4.281172 9 H 3.427844 2.158968 1.088437 2.164787 3.414354 10 H 3.883513 3.399176 2.158661 1.089410 2.157666 11 H 3.399185 3.883467 3.415099 2.157665 1.089418 12 H 2.158936 3.427791 3.906390 3.414372 2.164797 13 H 2.161060 3.225272 4.441490 4.827822 4.203554 14 H 3.224963 2.160929 2.888712 4.203509 4.827618 15 S 2.604521 2.604795 3.969680 4.969131 4.968982 16 H 2.161166 3.224970 4.441091 4.827647 4.203769 17 H 3.225110 2.161253 2.889319 4.203998 4.827881 18 O 3.543467 3.543870 4.827295 5.831861 5.831546 19 O 3.544817 3.544693 4.828127 5.833187 5.833325 6 7 8 9 10 6 C 0.000000 7 C 2.551894 0.000000 8 C 3.757303 2.698997 0.000000 9 H 3.906383 4.619008 2.802459 0.000000 10 H 3.415092 5.370409 4.704579 2.486629 0.000000 11 H 2.158645 4.704640 5.370320 4.312335 2.485168 12 H 1.088443 2.802481 4.618917 4.994809 4.312347 13 H 2.888711 1.110093 3.483152 5.329579 5.899313 14 H 4.441180 3.482697 1.109766 2.868837 4.976285 15 S 3.969342 1.779084 1.779822 4.477903 5.993594 16 H 2.889188 1.109975 3.482692 5.328976 5.899051 17 H 4.441302 3.482826 1.109822 2.869690 4.976880 18 O 4.826618 2.638450 2.639250 5.254125 6.828459 19 O 4.828444 2.639115 2.639009 5.254478 6.829702 11 12 13 14 15 11 H 0.000000 12 H 2.486639 0.000000 13 H 4.976249 2.868636 0.000000 14 H 5.899122 5.329201 4.401083 0.000000 15 S 5.993386 4.477347 2.427700 2.428558 0.000000 16 H 4.976649 2.869586 1.750559 4.037554 2.427792 17 H 5.899315 5.329192 4.038243 1.750024 2.427924 18 O 6.827948 5.252949 2.704119 3.417785 1.446466 19 O 6.829968 5.255016 3.417147 2.705210 1.446381 16 17 18 19 16 H 0.000000 17 H 4.400768 0.000000 18 O 3.417013 2.704687 0.000000 19 O 2.705249 3.416403 2.491273 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698513 -0.709557 -0.000387 2 6 0 0.698673 0.709689 -0.000027 3 6 0 1.903635 1.408951 0.000078 4 6 0 3.112344 0.697735 0.000128 5 6 0 3.112196 -0.698025 0.000095 6 6 0 1.903368 -1.409006 -0.000201 7 6 0 -0.647828 -1.349306 -0.001116 8 6 0 -0.647497 1.349691 0.000036 9 1 0 1.909180 2.497373 0.000058 10 1 0 4.055857 1.242343 0.000164 11 1 0 4.055607 -1.242825 0.000351 12 1 0 1.908674 -2.497436 -0.000235 13 1 0 -0.781450 -2.019441 0.873739 14 1 0 -0.780887 2.019405 -0.874762 15 16 0 -1.807535 -0.000153 0.000037 16 1 0 -0.781384 -2.018149 -0.876819 17 1 0 -0.781564 2.018802 0.875262 18 8 0 -2.541829 -0.000890 1.246262 19 8 0 -2.543657 0.001059 -1.245010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273181 0.6758774 0.6000289 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 340.9563530337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000053 -0.000027 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) = -0.101644929552 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028639 -0.000011162 0.000016223 2 6 -0.000006772 -0.000040047 -0.000000641 3 6 -0.000019769 0.000061156 0.000000881 4 6 0.000012008 -0.000045114 0.000001668 5 6 -0.000009206 -0.000028547 -0.000005609 6 6 -0.000003737 0.000033830 -0.000002308 7 6 -0.000157902 0.000109287 -0.000017643 8 6 -0.000137611 -0.000030230 -0.000028611 9 1 -0.000007579 -0.000008763 -0.000005237 10 1 -0.000006158 0.000004305 -0.000002421 11 1 0.000007849 0.000001726 0.000003889 12 1 0.000009408 -0.000002039 0.000003809 13 1 0.000025234 0.000002650 0.000047091 14 1 0.000017355 -0.000037439 0.000062088 15 16 0.000248659 0.000068566 -0.000069211 16 1 0.000002013 0.000012591 -0.000015071 17 1 0.000022503 0.000024064 -0.000047751 18 8 0.000012224 -0.000052529 0.000045554 19 8 -0.000037159 -0.000062307 0.000013302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248659 RMS 0.000053550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165032 RMS 0.000027375 Search for a local minimum. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 DE= -9.08D-07 DEPred=-7.19D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.54D-03 DXMaxT set to 2.77D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00740 0.01755 0.01797 0.02085 Eigenvalues --- 0.02118 0.02132 0.02188 0.02198 0.02240 Eigenvalues --- 0.02589 0.02922 0.03550 0.05131 0.07203 Eigenvalues --- 0.07699 0.08208 0.08883 0.09948 0.10052 Eigenvalues --- 0.13580 0.15991 0.16002 0.16011 0.16052 Eigenvalues --- 0.17712 0.18814 0.21999 0.22179 0.22656 Eigenvalues --- 0.22953 0.24276 0.25436 0.26491 0.29882 Eigenvalues --- 0.32952 0.33656 0.33734 0.33810 0.34308 Eigenvalues --- 0.36351 0.38519 0.41999 0.43438 0.45496 Eigenvalues --- 0.46737 0.47967 0.52698 0.58449 0.61999 Eigenvalues --- 0.87012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.25293111D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07723 0.02443 -0.19936 0.06092 0.03678 Iteration 1 RMS(Cart)= 0.00031981 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00002 0.00000 -0.00002 -0.00002 2.68196 R2 2.63270 0.00001 0.00002 0.00001 0.00003 2.63273 R3 2.81684 -0.00003 0.00000 -0.00002 -0.00002 2.81682 R4 2.63269 0.00001 0.00006 0.00002 0.00008 2.63277 R5 2.81676 -0.00001 -0.00016 0.00003 -0.00013 2.81663 R6 2.65021 -0.00004 -0.00003 -0.00006 -0.00009 2.65011 R7 2.05685 -0.00001 -0.00002 0.00000 -0.00003 2.05682 R8 2.63760 -0.00001 -0.00001 0.00000 -0.00001 2.63760 R9 2.05869 0.00000 -0.00003 0.00002 -0.00001 2.05868 R10 2.65017 -0.00003 -0.00004 -0.00003 -0.00007 2.65010 R11 2.05870 0.00000 -0.00002 0.00001 -0.00001 2.05869 R12 2.05686 -0.00001 0.00003 -0.00003 -0.00001 2.05685 R13 2.09777 -0.00005 -0.00035 0.00003 -0.00032 2.09745 R14 3.36198 0.00017 0.00015 0.00014 0.00029 3.36228 R15 2.09755 -0.00002 -0.00002 -0.00002 -0.00005 2.09750 R16 2.09715 0.00006 0.00005 0.00012 0.00017 2.09732 R17 3.36338 -0.00010 0.00009 -0.00017 -0.00008 3.36329 R18 2.09726 0.00005 0.00004 0.00011 0.00015 2.09741 R19 2.73342 -0.00001 -0.00002 0.00000 -0.00002 2.73341 R20 2.73326 0.00004 0.00006 0.00006 0.00012 2.73338 A1 2.09666 0.00001 -0.00001 0.00004 0.00003 2.09669 A2 2.01450 -0.00001 -0.00001 0.00001 -0.00001 2.01450 A3 2.17202 0.00000 0.00002 -0.00004 -0.00002 2.17200 A4 2.09673 -0.00002 -0.00002 -0.00004 -0.00006 2.09667 A5 2.01448 0.00002 0.00011 -0.00003 0.00008 2.01456 A6 2.17198 0.00000 -0.00009 0.00007 -0.00002 2.17195 A7 2.08392 0.00001 0.00001 0.00001 0.00002 2.08393 A8 2.10171 -0.00001 0.00000 -0.00006 -0.00006 2.10166 A9 2.09756 0.00001 -0.00001 0.00005 0.00004 2.09760 A10 2.10254 0.00001 0.00000 0.00002 0.00002 2.10257 A11 2.08624 0.00000 -0.00002 0.00004 0.00002 2.08627 A12 2.09440 -0.00001 0.00001 -0.00006 -0.00004 2.09435 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09439 -0.00001 0.00001 -0.00005 -0.00004 2.09435 A15 2.08623 0.00001 -0.00001 0.00005 0.00004 2.08627 A16 2.08395 -0.00001 0.00002 -0.00003 -0.00001 2.08394 A17 2.10165 0.00000 -0.00001 -0.00001 -0.00001 2.10164 A18 2.09759 0.00001 -0.00002 0.00004 0.00002 2.09761 A19 1.94703 0.00001 0.00015 0.00004 0.00020 1.94723 A20 1.83723 -0.00002 -0.00005 -0.00002 -0.00007 1.83717 A21 1.94731 0.00000 -0.00015 0.00001 -0.00014 1.94717 A22 1.95931 0.00000 0.00047 -0.00012 0.00035 1.95966 A23 1.81678 -0.00001 -0.00020 -0.00004 -0.00024 1.81654 A24 1.94726 0.00000 0.00000 0.00009 0.00010 1.94736 A25 1.83692 0.00003 -0.00005 0.00007 0.00002 1.83694 A26 1.94765 -0.00004 -0.00001 0.00000 -0.00001 1.94765 A27 1.95988 -0.00003 -0.00007 -0.00014 -0.00021 1.95967 A28 1.81656 0.00003 0.00007 -0.00025 -0.00018 1.81637 A29 1.72164 -0.00003 0.00000 -0.00003 -0.00003 1.72162 A30 1.90825 0.00003 0.00014 0.00013 0.00027 1.90852 A31 1.90843 0.00003 -0.00008 0.00023 0.00015 1.90858 A32 1.90824 0.00007 0.00024 0.00004 0.00028 1.90852 A33 2.07519 -0.00008 -0.00009 -0.00021 -0.00030 2.07489 A34 3.78454 -0.00002 -0.00020 0.00000 -0.00021 3.78434 A35 3.78457 -0.00001 -0.00006 0.00007 0.00002 3.78459 A36 3.62988 0.00005 0.00024 0.00001 0.00025 3.63014 A37 4.15331 0.00000 0.00037 -0.00014 0.00023 4.15354 A38 4.15400 -0.00001 -0.00003 -0.00032 -0.00035 4.15365 A39 1.99220 -0.00001 -0.00013 -0.00014 -0.00027 1.99192 D1 0.00036 0.00000 -0.00018 -0.00006 -0.00024 0.00012 D2 -3.14136 0.00000 -0.00002 -0.00008 -0.00010 -3.14146 D3 -3.14111 0.00000 -0.00013 -0.00012 -0.00025 -3.14136 D4 0.00035 0.00000 0.00003 -0.00013 -0.00011 0.00024 D5 -0.00020 0.00000 0.00011 0.00004 0.00014 -0.00006 D6 3.14134 0.00000 0.00017 0.00005 0.00022 3.14156 D7 3.14126 0.00000 0.00006 0.00009 0.00015 3.14141 D8 -0.00039 0.00000 0.00012 0.00011 0.00023 -0.00016 D9 -2.13018 -0.00001 -0.00074 0.00065 -0.00009 -2.13027 D10 -0.00076 0.00000 -0.00011 0.00052 0.00041 -0.00035 D11 2.12911 0.00000 -0.00049 0.00066 0.00018 2.12929 D12 1.01153 0.00000 -0.00069 0.00059 -0.00010 1.01144 D13 3.14096 0.00000 -0.00006 0.00046 0.00040 3.14136 D14 -1.01235 0.00000 -0.00044 0.00061 0.00017 -1.01219 D15 -0.00025 0.00000 0.00015 0.00003 0.00018 -0.00007 D16 3.14128 0.00000 0.00024 0.00004 0.00029 3.14156 D17 3.14149 0.00000 -0.00003 0.00005 0.00002 3.14151 D18 -0.00017 0.00000 0.00007 0.00006 0.00013 -0.00004 D19 -2.12980 0.00002 0.00018 -0.00025 -0.00007 -2.12986 D20 0.00025 0.00000 0.00007 -0.00032 -0.00025 0.00000 D21 2.12943 0.00001 0.00010 0.00000 0.00010 2.12953 D22 1.01166 0.00002 0.00035 -0.00026 0.00008 1.01174 D23 -3.14148 0.00000 0.00024 -0.00034 -0.00010 -3.14158 D24 -1.01230 0.00001 0.00026 -0.00001 0.00025 -1.01205 D25 -0.00002 0.00000 -0.00005 0.00003 -0.00002 -0.00004 D26 3.14154 0.00000 -0.00004 0.00004 0.00000 3.14155 D27 -3.14154 0.00000 -0.00014 0.00002 -0.00013 3.14151 D28 0.00002 0.00000 -0.00013 0.00003 -0.00010 -0.00008 D29 0.00018 0.00000 -0.00002 -0.00006 -0.00008 0.00010 D30 -3.14136 0.00000 -0.00002 -0.00010 -0.00013 -3.14149 D31 -3.14139 0.00000 -0.00003 -0.00007 -0.00010 -3.14149 D32 0.00026 0.00000 -0.00003 -0.00012 -0.00015 0.00011 D33 -0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00005 D34 3.14158 0.00000 -0.00007 0.00001 -0.00006 3.14152 D35 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D36 -0.00006 0.00000 -0.00008 0.00006 -0.00002 -0.00008 D37 0.00078 0.00000 0.00013 -0.00062 -0.00048 0.00030 D38 -1.99074 -0.00002 0.00018 -0.00090 -0.00072 -1.99146 D39 2.12224 0.00001 0.00056 -0.00064 -0.00009 2.12215 D40 0.13072 -0.00001 0.00060 -0.00093 -0.00033 0.13039 D41 -0.00061 0.00000 -0.00012 0.00055 0.00043 -0.00018 D42 1.99077 0.00003 0.00001 0.00076 0.00076 1.99153 D43 -1.99281 0.00000 0.00001 0.00069 0.00070 -1.99211 D44 2.12124 0.00000 -0.00018 0.00063 0.00045 2.12168 D45 -2.17057 0.00003 -0.00006 0.00084 0.00078 -2.16979 D46 0.12904 0.00001 -0.00005 0.00077 0.00072 0.12976 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.367348D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1101 -DE/DX = -0.0001 ! ! R14 R(7,15) 1.7791 -DE/DX = 0.0002 ! ! R15 R(7,16) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1098 -DE/DX = 0.0001 ! ! R17 R(8,15) 1.7798 -DE/DX = -0.0001 ! ! R18 R(8,17) 1.1098 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1297 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4225 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1339 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.421 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4451 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3996 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4193 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1811 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4669 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5329 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0002 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4683 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9995 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5322 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4015 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4155 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1829 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5568 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2658 -DE/DX = 0.0 ! ! A21 A(1,7,16) 111.5727 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2604 -DE/DX = 0.0 ! ! A23 A(13,7,16) 104.0941 -DE/DX = 0.0 ! ! A24 A(2,8,14) 111.5696 -DE/DX = 0.0 ! ! A25 A(2,8,15) 105.2478 -DE/DX = 0.0 ! ! A26 A(2,8,17) 111.5923 -DE/DX = 0.0 ! ! A27 A(14,8,15) 112.293 -DE/DX = 0.0 ! ! A28 A(14,8,17) 104.0809 -DE/DX = 0.0 ! ! A29 A(7,15,8) 98.6429 -DE/DX = 0.0 ! ! A30 A(7,15,18) 109.3346 -DE/DX = 0.0 ! ! A31 A(8,15,18) 109.3451 -DE/DX = 0.0 ! ! A32 A(8,15,19) 109.3342 -DE/DX = 0.0001 ! ! A33 A(18,15,19) 118.8995 -DE/DX = -0.0001 ! ! A34 L(15,7,16,1,-1) 216.8384 -DE/DX = 0.0 ! ! A35 L(15,8,17,2,-1) 216.8401 -DE/DX = 0.0 ! ! A36 L(7,15,19,8,-1) 207.9771 -DE/DX = 0.0 ! ! A37 L(15,7,16,1,-2) 237.9674 -DE/DX = 0.0 ! ! A38 L(15,8,17,2,-2) 238.0069 -DE/DX = 0.0 ! ! A39 L(7,15,19,8,-2) 114.1444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0207 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9869 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9725 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0199 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0117 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9853 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9809 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0221 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.0505 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0433 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) 121.9893 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.9566 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9638 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) -58.0036 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0142 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.982 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9942 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0096 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0283 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0143 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 122.0074 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9636 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9937 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -58.0007 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9972 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0027 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.001 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0101 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9869 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9882 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0149 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0036 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9994 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9934 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0036 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0448 -DE/DX = 0.0 ! ! D38 D(1,7,15,18) -114.0609 -DE/DX = 0.0 ! ! D39 D(13,7,15,8) 121.5953 -DE/DX = 0.0 ! ! D40 D(13,7,15,18) 7.4895 -DE/DX = 0.0 ! ! D41 D(2,8,15,7) -0.035 -DE/DX = 0.0 ! ! D42 D(2,8,15,18) 114.0625 -DE/DX = 0.0 ! ! D43 D(2,8,15,19) -114.1795 -DE/DX = 0.0 ! ! D44 D(14,8,15,7) 121.538 -DE/DX = 0.0 ! ! D45 D(14,8,15,18) -124.3644 -DE/DX = 0.0 ! ! D46 D(14,8,15,19) 7.3936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.479437 -1.050265 0.121706 2 6 0 -2.066828 -1.034513 -0.014486 3 6 0 -1.384019 0.178058 -0.080390 4 6 0 -2.105163 1.378880 -0.011241 5 6 0 -3.494426 1.363399 0.122377 6 6 0 -4.188839 0.146834 0.189589 7 6 0 -4.101403 -2.403552 0.182402 8 6 0 -1.415073 -2.373572 -0.077061 9 1 0 -0.300718 0.195560 -0.184536 10 1 0 -1.573420 2.328319 -0.062518 11 1 0 -4.047044 2.300768 0.175146 12 1 0 -5.272262 0.140182 0.293800 13 1 0 -4.850692 -2.544631 -0.624423 14 1 0 -0.663285 -2.499493 0.729499 15 16 0 -2.745940 -3.548369 0.051045 16 1 0 -4.681856 -2.544345 1.117974 17 1 0 -0.831376 -2.500383 -1.012433 18 8 0 -2.857915 -4.282773 -1.190073 19 8 0 -2.617508 -4.284287 1.289572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419246 0.000000 3 C 2.437293 1.393162 0.000000 4 C 2.794110 2.413700 1.402428 0.000000 5 C 2.413711 2.794056 2.428984 1.395759 0.000000 6 C 1.393164 2.437244 2.817956 2.428987 1.402412 7 C 1.490608 2.460188 3.757386 4.281269 3.816012 8 C 2.460131 1.490563 2.551821 3.815947 4.281172 9 H 3.427844 2.158968 1.088437 2.164787 3.414354 10 H 3.883513 3.399176 2.158661 1.089410 2.157666 11 H 3.399185 3.883467 3.415099 2.157665 1.089418 12 H 2.158936 3.427791 3.906390 3.414372 2.164797 13 H 2.161060 3.225272 4.441490 4.827822 4.203554 14 H 3.224963 2.160929 2.888712 4.203509 4.827618 15 S 2.604521 2.604795 3.969680 4.969131 4.968982 16 H 2.161166 3.224970 4.441091 4.827647 4.203769 17 H 3.225110 2.161253 2.889319 4.203998 4.827881 18 O 3.543467 3.543870 4.827295 5.831861 5.831546 19 O 3.544817 3.544693 4.828127 5.833187 5.833325 6 7 8 9 10 6 C 0.000000 7 C 2.551894 0.000000 8 C 3.757303 2.698997 0.000000 9 H 3.906383 4.619008 2.802459 0.000000 10 H 3.415092 5.370409 4.704579 2.486629 0.000000 11 H 2.158645 4.704640 5.370320 4.312335 2.485168 12 H 1.088443 2.802481 4.618917 4.994809 4.312347 13 H 2.888711 1.110093 3.483152 5.329579 5.899313 14 H 4.441180 3.482697 1.109766 2.868837 4.976285 15 S 3.969342 1.779084 1.779822 4.477903 5.993594 16 H 2.889188 1.109975 3.482692 5.328976 5.899051 17 H 4.441302 3.482826 1.109822 2.869690 4.976880 18 O 4.826618 2.638450 2.639250 5.254125 6.828459 19 O 4.828444 2.639115 2.639009 5.254478 6.829702 11 12 13 14 15 11 H 0.000000 12 H 2.486639 0.000000 13 H 4.976249 2.868636 0.000000 14 H 5.899122 5.329201 4.401083 0.000000 15 S 5.993386 4.477347 2.427700 2.428558 0.000000 16 H 4.976649 2.869586 1.750559 4.037554 2.427792 17 H 5.899315 5.329192 4.038243 1.750024 2.427924 18 O 6.827948 5.252949 2.704119 3.417785 1.446466 19 O 6.829968 5.255016 3.417147 2.705210 1.446381 16 17 18 19 16 H 0.000000 17 H 4.400768 0.000000 18 O 3.417013 2.704687 0.000000 19 O 2.705249 3.416403 2.491273 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698513 -0.709557 -0.000387 2 6 0 0.698673 0.709689 -0.000027 3 6 0 1.903635 1.408951 0.000078 4 6 0 3.112344 0.697735 0.000128 5 6 0 3.112196 -0.698025 0.000095 6 6 0 1.903368 -1.409006 -0.000201 7 6 0 -0.647828 -1.349306 -0.001116 8 6 0 -0.647497 1.349691 0.000036 9 1 0 1.909180 2.497373 0.000058 10 1 0 4.055857 1.242343 0.000164 11 1 0 4.055607 -1.242825 0.000351 12 1 0 1.908674 -2.497436 -0.000235 13 1 0 -0.781450 -2.019441 0.873739 14 1 0 -0.780887 2.019405 -0.874762 15 16 0 -1.807535 -0.000153 0.000037 16 1 0 -0.781384 -2.018149 -0.876819 17 1 0 -0.781564 2.018802 0.875262 18 8 0 -2.541829 -0.000890 1.246262 19 8 0 -2.543657 0.001059 -1.245010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273181 0.6758774 0.6000289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17794 -1.11932 -1.04476 -1.03172 -0.99815 Alpha occ. eigenvalues -- -0.91462 -0.89280 -0.79309 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47607 -0.45928 -0.43303 -0.42818 Alpha occ. eigenvalues -- -0.42116 -0.40653 -0.37285 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00746 0.02411 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13363 0.13873 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16284 0.16478 0.16963 0.17227 Alpha virt. eigenvalues -- 0.17728 0.18793 0.19786 0.20413 0.20671 Alpha virt. eigenvalues -- 0.20947 0.21152 0.21496 0.32225 0.32734 Alpha virt. eigenvalues -- 0.32963 0.34538 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11932 -1.04476 -1.03172 -0.99815 1 1 C 1S 0.19730 0.37299 -0.00061 -0.23082 0.28927 2 1PX -0.06151 0.09873 0.00059 0.17684 0.02745 3 1PY 0.04079 0.06811 -0.00005 -0.04598 -0.20387 4 1PZ 0.00000 0.00003 -0.01281 0.00008 -0.00005 5 2 C 1S 0.19723 0.37297 -0.00044 -0.23057 -0.28966 6 1PX -0.06148 0.09871 0.00055 0.17680 -0.02734 7 1PY -0.04082 -0.06813 0.00017 0.04611 -0.20377 8 1PZ -0.00001 -0.00002 -0.01281 0.00007 -0.00004 9 3 C 1S 0.06673 0.33436 0.00059 0.13772 -0.38399 10 1PX -0.03215 -0.01609 0.00037 0.14978 0.05688 11 1PY -0.02938 -0.13000 -0.00018 -0.04886 0.00718 12 1PZ -0.00001 -0.00001 -0.00266 0.00002 0.00000 13 4 C 1S 0.03566 0.31604 0.00110 0.35830 -0.15474 14 1PX -0.02232 -0.11103 -0.00014 -0.02776 0.07833 15 1PY -0.00804 -0.06032 -0.00020 -0.07517 -0.11343 16 1PZ 0.00000 -0.00001 -0.00056 0.00000 0.00000 17 5 C 1S 0.03566 0.31605 0.00106 0.35823 0.15511 18 1PX -0.02232 -0.11103 -0.00011 -0.02771 -0.07834 19 1PY 0.00804 0.06033 0.00024 0.07522 -0.11334 20 1PZ 0.00000 -0.00002 -0.00056 0.00000 -0.00002 21 6 C 1S 0.06676 0.33440 0.00044 0.13750 0.38406 22 1PX -0.03217 -0.01607 0.00042 0.14987 -0.05668 23 1PY 0.02939 0.13000 0.00018 0.04883 0.00719 24 1PZ 0.00000 0.00001 -0.00267 0.00004 -0.00002 25 7 C 1S 0.24875 0.08741 -0.00097 -0.28054 0.30500 26 1PX -0.03791 0.09863 -0.00016 -0.07442 0.07713 27 1PY 0.10567 0.02276 -0.00019 -0.06469 -0.02101 28 1PZ 0.00010 0.00003 -0.05010 0.00011 0.00001 29 8 C 1S 0.24845 0.08743 -0.00065 -0.28013 -0.30527 30 1PX -0.03782 0.09858 -0.00018 -0.07435 -0.07725 31 1PY -0.10559 -0.02278 0.00022 0.06468 -0.02094 32 1PZ 0.00000 0.00000 -0.05003 0.00017 -0.00003 33 9 H 1S 0.01991 0.09570 0.00018 0.03831 -0.17240 34 10 H 1S 0.00703 0.08881 0.00040 0.13350 -0.06541 35 11 H 1S 0.00703 0.08881 0.00038 0.13348 0.06556 36 12 H 1S 0.01992 0.09572 0.00011 0.03820 0.17243 37 13 H 1S 0.08554 0.02940 -0.02143 -0.09919 0.13851 38 14 H 1S 0.08544 0.02942 0.02083 -0.09920 -0.13864 39 15 S 1S 0.62025 -0.17510 0.00000 0.05215 0.00002 40 1PX -0.05315 0.13029 -0.00102 -0.25443 -0.00001 41 1PY -0.00007 -0.00001 0.00042 0.00016 -0.12060 42 1PZ 0.00000 0.00008 -0.45516 0.00143 -0.00020 43 1D 0 0.04023 -0.02981 0.00001 0.04994 0.00000 44 1D+1 0.00007 -0.00007 0.09993 -0.00023 0.00002 45 1D-1 -0.00008 0.00004 -0.00003 -0.00007 0.00001 46 1D+2 0.01765 -0.00609 0.00011 0.01159 0.00000 47 1D-2 -0.00004 0.00001 -0.00007 0.00002 -0.01982 48 16 H 1S 0.08554 0.02940 0.02073 -0.09934 0.13851 49 17 H 1S 0.08547 0.02940 -0.02127 -0.09904 -0.13863 50 18 O 1S 0.32650 -0.17511 -0.58656 0.25164 -0.00020 51 1PX 0.12016 -0.03539 -0.13589 0.01105 -0.00004 52 1PY 0.00010 -0.00006 -0.00006 0.00009 -0.02791 53 1PZ -0.20530 0.09346 0.15666 -0.10010 0.00003 54 19 O 1S 0.32668 -0.17551 0.58779 0.24831 0.00018 55 1PX 0.12050 -0.03563 0.13614 0.01045 0.00003 56 1PY -0.00022 0.00009 -0.00016 -0.00007 -0.02790 57 1PZ 0.20518 -0.09353 0.15688 0.09921 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91462 -0.89280 -0.79309 -0.76058 -0.72276 1 1 C 1S 0.05212 -0.22510 -0.20023 -0.24560 -0.06318 2 1PX -0.17210 -0.19128 0.07528 -0.09774 0.11099 3 1PY -0.03521 -0.05661 -0.31931 0.15765 0.09837 4 1PZ -0.00009 -0.00007 -0.00007 -0.00002 0.00013 5 2 C 1S -0.05301 -0.22474 -0.20009 0.24560 -0.06355 6 1PX 0.17166 -0.19177 0.07535 0.09810 0.11064 7 1PY -0.03502 0.05690 0.31938 0.15730 -0.09861 8 1PZ -0.00003 0.00001 0.00006 -0.00001 0.00004 9 3 C 1S 0.29546 -0.16116 0.30737 0.07737 0.08767 10 1PX 0.13229 0.17500 0.02055 -0.32332 0.06213 11 1PY -0.00994 0.02237 0.18921 -0.00592 -0.02920 12 1PZ 0.00000 0.00002 0.00001 -0.00003 0.00001 13 4 C 1S 0.24169 0.32231 -0.09277 -0.28173 -0.06336 14 1PX -0.06897 0.14494 -0.11903 -0.05325 -0.14091 15 1PY 0.16959 -0.12277 0.19270 -0.18928 0.07446 16 1PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 17 5 C 1S -0.24058 0.32312 -0.09266 0.28153 -0.06388 18 1PX 0.06939 0.14478 -0.11905 0.05292 -0.14111 19 1PY 0.16995 0.12218 -0.19276 -0.18938 -0.07409 20 1PZ 0.00002 0.00003 -0.00003 0.00001 -0.00002 21 6 C 1S -0.29586 -0.16036 0.30734 -0.07725 0.08796 22 1PX -0.13167 0.17556 0.02066 0.32336 0.06155 23 1PY -0.00997 -0.02237 -0.18924 -0.00579 0.02921 24 1PZ -0.00004 0.00003 -0.00002 0.00006 0.00005 25 7 C 1S 0.38450 0.24409 0.16189 0.17527 -0.15000 26 1PX -0.02068 -0.09929 -0.06443 -0.21016 -0.18804 27 1PY -0.02811 0.01713 -0.16501 -0.04821 0.22189 28 1PZ -0.00003 -0.00004 -0.00009 -0.00011 0.00017 29 8 C 1S -0.38395 0.24532 0.16188 -0.17575 -0.14948 30 1PX 0.02028 -0.09919 -0.06427 0.20980 -0.18818 31 1PY -0.02819 -0.01691 0.16503 -0.04868 -0.22149 32 1PZ -0.00005 -0.00001 0.00002 -0.00010 0.00004 33 9 H 1S 0.12758 -0.05781 0.25066 0.02963 0.02035 34 10 H 1S 0.12199 0.18134 -0.04467 -0.21200 -0.08149 35 11 H 1S -0.12140 0.18176 -0.04459 0.21178 -0.08193 36 12 H 1S -0.12772 -0.05747 0.25067 -0.02970 0.02047 37 13 H 1S 0.17976 0.10640 0.13435 0.11052 -0.13530 38 14 H 1S -0.17958 0.10707 0.13438 -0.11089 -0.13501 39 15 S 1S 0.00023 0.12751 0.02471 0.00033 0.39203 40 1PX 0.00040 0.20990 0.00845 0.00012 0.12886 41 1PY -0.20761 0.00021 -0.00011 -0.21006 0.00017 42 1PZ -0.00018 -0.00019 -0.00002 -0.00015 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S 1S 0.00000 0.00000 0.00000 1.21562 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65768 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67440 42 1PZ 0.00000 0.63879 43 1D 0 0.00000 0.00000 0.12838 44 1D+1 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0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72690 52 1PY 0.00000 1.83957 53 1PZ 0.00000 0.00000 1.47931 54 19 O 1S 0.00000 0.00000 0.00000 1.87843 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72627 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83952 57 1PZ 0.00000 1.47992 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92092 3 1PY 0.94871 4 1PZ 1.00452 5 2 C 1S 1.08287 6 1PX 0.92103 7 1PY 0.94866 8 1PZ 1.00430 9 3 C 1S 1.10635 10 1PX 0.97273 11 1PY 1.07363 12 1PZ 1.01700 13 4 C 1S 1.10576 14 1PX 1.03959 15 1PY 0.99561 16 1PZ 0.99621 17 5 C 1S 1.10575 18 1PX 1.03957 19 1PY 0.99564 20 1PZ 0.99629 21 6 C 1S 1.10635 22 1PX 0.97272 23 1PY 1.07361 24 1PZ 1.01697 25 7 C 1S 1.14667 26 1PX 1.15819 27 1PY 1.23318 28 1PZ 1.25918 29 8 C 1S 1.14666 30 1PX 1.15815 31 1PY 1.23313 32 1PZ 1.25914 33 9 H 1S 0.84246 34 10 H 1S 0.84886 35 11 H 1S 0.84885 36 12 H 1S 0.84248 37 13 H 1S 0.77279 38 14 H 1S 0.77293 39 15 S 1S 1.21562 40 1PX 0.65768 41 1PY 0.67440 42 1PZ 0.63879 43 1D 0 0.12838 44 1D+1 0.09424 45 1D-1 0.05867 46 1D+2 0.01415 47 1D-2 0.07358 48 16 H 1S 0.77284 49 17 H 1S 0.77295 50 18 O 1S 1.87847 51 1PX 1.72690 52 1PY 1.83957 53 1PZ 1.47931 54 19 O 1S 1.87843 55 1PX 1.72627 56 1PY 1.83952 57 1PZ 1.47992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169645 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797221 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797070 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842463 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848862 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772785 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772931 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555503 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772945 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924248 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924145 Mulliken charges: 1 1 C 0.042991 2 C 0.043133 3 C -0.169707 4 C -0.137166 5 C -0.137252 6 C -0.169645 7 C -0.797221 8 C -0.797070 9 H 0.157537 10 H 0.151138 11 H 0.151145 12 H 0.157517 13 H 0.227215 14 H 0.227069 15 S 2.444497 16 H 0.227156 17 H 0.227055 18 O -0.924248 19 O -0.924145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042991 2 C 0.043133 3 C -0.012170 4 C 0.013972 5 C 0.013893 6 C -0.012128 7 C -0.342850 8 C -0.342946 15 S 2.444497 18 O -0.924248 19 O -0.924145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5788 Y= -0.0044 Z= -0.0042 Tot= 5.5789 N-N= 3.409563530337D+02 E-N=-6.097548725351D+02 KE=-3.445641609961D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177944 -1.007996 2 O -1.119324 -1.081509 3 O -1.044757 -0.846586 4 O -1.031724 -0.985955 5 O -0.998150 -1.003176 6 O -0.914624 -0.917607 7 O -0.892799 -0.861521 8 O -0.793089 -0.778420 9 O -0.760584 -0.732022 10 O -0.722760 -0.650939 11 O -0.645338 -0.624179 12 O -0.598428 -0.585347 13 O -0.595728 -0.562550 14 O -0.595337 -0.506928 15 O -0.555594 -0.499047 16 O -0.548546 -0.543566 17 O -0.539017 -0.473635 18 O -0.534123 -0.487128 19 O -0.523535 -0.436759 20 O -0.522523 -0.393919 21 O -0.480337 -0.458388 22 O -0.476066 -0.442093 23 O -0.459279 -0.434132 24 O -0.433026 -0.302717 25 O -0.428176 -0.264103 26 O -0.421156 -0.258143 27 O -0.406528 -0.303760 28 O -0.372852 -0.395687 29 O -0.361009 -0.390396 30 V -0.007541 -0.287248 31 V -0.007464 -0.285236 32 V 0.024107 -0.191552 33 V 0.076922 -0.243511 34 V 0.096666 -0.192227 35 V 0.107099 -0.157918 36 V 0.122465 -0.172036 37 V 0.133626 -0.123987 38 V 0.138732 -0.114800 39 V 0.145585 -0.223753 40 V 0.159397 -0.193481 41 V 0.162838 -0.175460 42 V 0.164776 -0.183627 43 V 0.169634 -0.270380 44 V 0.172269 -0.200714 45 V 0.177285 -0.212005 46 V 0.187933 -0.248190 47 V 0.197856 -0.259559 48 V 0.204127 -0.266063 49 V 0.206711 -0.257901 50 V 0.209469 -0.234430 51 V 0.211518 -0.228990 52 V 0.214956 -0.200680 53 V 0.322248 -0.117601 54 V 0.327344 -0.116745 55 V 0.329631 -0.111746 56 V 0.345382 -0.076410 57 V 0.362058 -0.039419 Total kinetic energy from orbitals=-3.445641609961D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.4794365027,-1.0502653 334,0.1217058311|C,-2.0668283349,-1.0345128857,-0.0144861592|C,-1.3840 190626,0.178058132,-0.0803898431|C,-2.1051632725,1.3788804878,-0.01124 07928|C,-3.4944259408,1.3633992568,0.122377164|C,-4.1888389974,0.14683 37787,0.1895893515|C,-4.101402884,-2.4035522301,0.1824022273|C,-1.4150 731315,-2.3735715451,-0.0770608601|H,-0.3007179393,0.1955600766,-0.184 5364793|H,-1.5734200443,2.3283194056,-0.0625184269|H,-4.0470437166,2.3 007684397,0.1751463093|H,-5.272261771,0.1401816053,0.2938002925|H,-4.8 506923141,-2.5446309044,-0.6244234377|H,-0.6632846045,-2.4994928735,0. 7294994134|S,-2.7459401157,-3.5483687459,0.0510454627|H,-4.6818563189, -2.5443453301,1.1179742576|H,-0.831376388,-2.5003826726,-1.0124328879| O,-2.8579154265,-4.282772896,-1.1900733876|O,-2.6175083848,-4.28428653 59,1.2895723852||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016449|RMSD =4.793e-009|RMSF=5.355e-005|Dipole=-0.0255891,2.1947373,0.0038548|PG=C 01 [X(C8H8O2S1)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:04:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4794365027,-1.0502653334,0.1217058311 C,0,-2.0668283349,-1.0345128857,-0.0144861592 C,0,-1.3840190626,0.178058132,-0.0803898431 C,0,-2.1051632725,1.3788804878,-0.0112407928 C,0,-3.4944259408,1.3633992568,0.122377164 C,0,-4.1888389974,0.1468337787,0.1895893515 C,0,-4.101402884,-2.4035522301,0.1824022273 C,0,-1.4150731315,-2.3735715451,-0.0770608601 H,0,-0.3007179393,0.1955600766,-0.1845364793 H,0,-1.5734200443,2.3283194056,-0.0625184269 H,0,-4.0470437166,2.3007684397,0.1751463093 H,0,-5.272261771,0.1401816053,0.2938002925 H,0,-4.8506923141,-2.5446309044,-0.6244234377 H,0,-0.6632846045,-2.4994928735,0.7294994134 S,0,-2.7459401157,-3.5483687459,0.0510454627 H,0,-4.6818563189,-2.5443453301,1.1179742576 H,0,-0.831376388,-2.5003826726,-1.0124328879 O,0,-2.8579154265,-4.282772896,-1.1900733876 O,0,-2.6175083848,-4.2842865359,1.2895723852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7791 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7798 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.1098 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1297 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4225 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4478 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1339 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.421 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4451 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3996 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4193 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1811 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4669 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5329 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0002 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4683 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9995 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5322 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4015 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4155 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1829 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5568 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2658 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 111.5727 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2604 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 104.0941 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 111.5696 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 105.2478 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 111.5923 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 112.293 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 104.0809 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 98.6429 calculate D2E/DX2 analytically ! ! A30 A(7,15,18) 109.3346 calculate D2E/DX2 analytically ! ! A31 A(8,15,18) 109.3451 calculate D2E/DX2 analytically ! ! A32 A(8,15,19) 109.3342 calculate D2E/DX2 analytically ! ! A33 A(18,15,19) 118.8995 calculate D2E/DX2 analytically ! ! A34 L(15,7,16,1,-1) 216.8384 calculate D2E/DX2 analytically ! ! A35 L(15,8,17,2,-1) 216.8401 calculate D2E/DX2 analytically ! ! A36 L(7,15,19,8,-1) 207.9771 calculate D2E/DX2 analytically ! ! A37 L(15,7,16,1,-2) 237.9674 calculate D2E/DX2 analytically ! ! A38 L(15,8,17,2,-2) 238.0069 calculate D2E/DX2 analytically ! ! A39 L(7,15,19,8,-2) 114.1444 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0207 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9869 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9725 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0199 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0117 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9853 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9809 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0221 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -122.0505 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0433 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) 121.9893 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 57.9566 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9638 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) -58.0036 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0142 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.982 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9942 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0096 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0283 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0143 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 122.0074 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9636 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9937 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -58.0007 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9972 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9973 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0101 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9869 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9882 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0149 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0036 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9994 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9934 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0036 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0448 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,18) -114.0609 calculate D2E/DX2 analytically ! ! D39 D(13,7,15,8) 121.5953 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,18) 7.4895 calculate D2E/DX2 analytically ! ! D41 D(2,8,15,7) -0.035 calculate D2E/DX2 analytically ! ! D42 D(2,8,15,18) 114.0625 calculate D2E/DX2 analytically ! ! D43 D(2,8,15,19) -114.1795 calculate D2E/DX2 analytically ! ! D44 D(14,8,15,7) 121.538 calculate D2E/DX2 analytically ! ! D45 D(14,8,15,18) -124.3644 calculate D2E/DX2 analytically ! ! D46 D(14,8,15,19) 7.3936 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 -3.479437 -1.050265 0.121706 2 6 0 -2.066828 -1.034513 -0.014486 3 6 0 -1.384019 0.178058 -0.080390 4 6 0 -2.105163 1.378880 -0.011241 5 6 0 -3.494426 1.363399 0.122377 6 6 0 -4.188839 0.146834 0.189589 7 6 0 -4.101403 -2.403552 0.182402 8 6 0 -1.415073 -2.373572 -0.077061 9 1 0 -0.300718 0.195560 -0.184536 10 1 0 -1.573420 2.328319 -0.062518 11 1 0 -4.047044 2.300768 0.175146 12 1 0 -5.272262 0.140182 0.293800 13 1 0 -4.850692 -2.544631 -0.624423 14 1 0 -0.663285 -2.499493 0.729499 15 16 0 -2.745940 -3.548369 0.051045 16 1 0 -4.681856 -2.544345 1.117974 17 1 0 -0.831376 -2.500383 -1.012433 18 8 0 -2.857915 -4.282773 -1.190073 19 8 0 -2.617508 -4.284287 1.289572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419246 0.000000 3 C 2.437293 1.393162 0.000000 4 C 2.794110 2.413700 1.402428 0.000000 5 C 2.413711 2.794056 2.428984 1.395759 0.000000 6 C 1.393164 2.437244 2.817956 2.428987 1.402412 7 C 1.490608 2.460188 3.757386 4.281269 3.816012 8 C 2.460131 1.490563 2.551821 3.815947 4.281172 9 H 3.427844 2.158968 1.088437 2.164787 3.414354 10 H 3.883513 3.399176 2.158661 1.089410 2.157666 11 H 3.399185 3.883467 3.415099 2.157665 1.089418 12 H 2.158936 3.427791 3.906390 3.414372 2.164797 13 H 2.161060 3.225272 4.441490 4.827822 4.203554 14 H 3.224963 2.160929 2.888712 4.203509 4.827618 15 S 2.604521 2.604795 3.969680 4.969131 4.968982 16 H 2.161166 3.224970 4.441091 4.827647 4.203769 17 H 3.225110 2.161253 2.889319 4.203998 4.827881 18 O 3.543467 3.543870 4.827295 5.831861 5.831546 19 O 3.544817 3.544693 4.828127 5.833187 5.833325 6 7 8 9 10 6 C 0.000000 7 C 2.551894 0.000000 8 C 3.757303 2.698997 0.000000 9 H 3.906383 4.619008 2.802459 0.000000 10 H 3.415092 5.370409 4.704579 2.486629 0.000000 11 H 2.158645 4.704640 5.370320 4.312335 2.485168 12 H 1.088443 2.802481 4.618917 4.994809 4.312347 13 H 2.888711 1.110093 3.483152 5.329579 5.899313 14 H 4.441180 3.482697 1.109766 2.868837 4.976285 15 S 3.969342 1.779084 1.779822 4.477903 5.993594 16 H 2.889188 1.109975 3.482692 5.328976 5.899051 17 H 4.441302 3.482826 1.109822 2.869690 4.976880 18 O 4.826618 2.638450 2.639250 5.254125 6.828459 19 O 4.828444 2.639115 2.639009 5.254478 6.829702 11 12 13 14 15 11 H 0.000000 12 H 2.486639 0.000000 13 H 4.976249 2.868636 0.000000 14 H 5.899122 5.329201 4.401083 0.000000 15 S 5.993386 4.477347 2.427700 2.428558 0.000000 16 H 4.976649 2.869586 1.750559 4.037554 2.427792 17 H 5.899315 5.329192 4.038243 1.750024 2.427924 18 O 6.827948 5.252949 2.704119 3.417785 1.446466 19 O 6.829968 5.255016 3.417147 2.705210 1.446381 16 17 18 19 16 H 0.000000 17 H 4.400768 0.000000 18 O 3.417013 2.704687 0.000000 19 O 2.705249 3.416403 2.491273 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698513 -0.709557 -0.000387 2 6 0 0.698673 0.709689 -0.000027 3 6 0 1.903635 1.408951 0.000078 4 6 0 3.112344 0.697735 0.000128 5 6 0 3.112196 -0.698025 0.000095 6 6 0 1.903368 -1.409006 -0.000201 7 6 0 -0.647828 -1.349306 -0.001116 8 6 0 -0.647497 1.349691 0.000036 9 1 0 1.909180 2.497373 0.000058 10 1 0 4.055857 1.242343 0.000164 11 1 0 4.055607 -1.242825 0.000351 12 1 0 1.908674 -2.497436 -0.000235 13 1 0 -0.781450 -2.019441 0.873739 14 1 0 -0.780887 2.019405 -0.874762 15 16 0 -1.807535 -0.000153 0.000037 16 1 0 -0.781384 -2.018149 -0.876819 17 1 0 -0.781564 2.018802 0.875262 18 8 0 -2.541829 -0.000890 1.246262 19 8 0 -2.543657 0.001059 -1.245010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273181 0.6758774 0.6000289 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.319997342383 -1.340868239705 -0.000732154487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.320301487508 1.341117262815 -0.000051484430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.597349286308 2.662530911479 0.000146926892 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.881477498470 1.318527141043 0.000241395113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.881198374806 -1.319075779573 0.000180028067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.596844943197 -2.662634996340 -0.000380069198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.224216679977 -2.549819746839 -0.002108850493 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.223592715952 2.550545847722 0.000068529729 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.607827972826 4.719351246577 0.000110371204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.664458499041 2.347687164671 0.000309384479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.663987206392 -2.348598825379 0.000662903743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.606870745564 -4.719470535124 -0.000444881149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.476725546231 -3.816189999376 1.651126918103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.475662446157 3.816121779916 -1.653060728099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.415747016669 -0.000289228047 0.000070264589 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H16 Shell 16 S 6 bf 48 - 48 -1.476601562823 -3.813748658341 -1.656948507617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -1.476942753072 3.814983537859 1.654004796003 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 -4.803361343936 -0.001682186527 2.355093559388 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.806815789725 0.002001878320 -2.352727361544 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 340.9563530337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - Chelatropic\third run\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644929548 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.47D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17794 -1.11932 -1.04476 -1.03172 -0.99815 Alpha occ. eigenvalues -- -0.91462 -0.89280 -0.79309 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47607 -0.45928 -0.43303 -0.42818 Alpha occ. eigenvalues -- -0.42116 -0.40653 -0.37285 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00746 0.02411 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13363 0.13873 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16284 0.16478 0.16963 0.17227 Alpha virt. eigenvalues -- 0.17728 0.18793 0.19786 0.20413 0.20671 Alpha virt. eigenvalues -- 0.20947 0.21152 0.21496 0.32225 0.32734 Alpha virt. eigenvalues -- 0.32963 0.34538 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11932 -1.04476 -1.03172 -0.99815 1 1 C 1S 0.19730 0.37299 -0.00061 -0.23082 0.28927 2 1PX -0.06151 0.09873 0.00059 0.17684 0.02745 3 1PY 0.04079 0.06811 -0.00005 -0.04598 -0.20387 4 1PZ 0.00000 0.00003 -0.01281 0.00008 -0.00005 5 2 C 1S 0.19723 0.37297 -0.00044 -0.23057 -0.28966 6 1PX -0.06148 0.09871 0.00055 0.17680 -0.02734 7 1PY -0.04082 -0.06813 0.00017 0.04611 -0.20377 8 1PZ -0.00001 -0.00002 -0.01281 0.00007 -0.00004 9 3 C 1S 0.06673 0.33436 0.00059 0.13772 -0.38399 10 1PX -0.03215 -0.01609 0.00037 0.14978 0.05688 11 1PY -0.02938 -0.13000 -0.00018 -0.04886 0.00718 12 1PZ -0.00001 -0.00001 -0.00266 0.00002 0.00000 13 4 C 1S 0.03566 0.31604 0.00110 0.35830 -0.15474 14 1PX -0.02232 -0.11103 -0.00014 -0.02776 0.07833 15 1PY -0.00804 -0.06032 -0.00020 -0.07517 -0.11343 16 1PZ 0.00000 -0.00001 -0.00056 0.00000 0.00000 17 5 C 1S 0.03566 0.31605 0.00106 0.35823 0.15511 18 1PX -0.02232 -0.11103 -0.00011 -0.02771 -0.07834 19 1PY 0.00804 0.06033 0.00024 0.07522 -0.11334 20 1PZ 0.00000 -0.00002 -0.00056 0.00000 -0.00002 21 6 C 1S 0.06676 0.33440 0.00044 0.13750 0.38406 22 1PX -0.03217 -0.01607 0.00042 0.14987 -0.05668 23 1PY 0.02939 0.13000 0.00018 0.04883 0.00719 24 1PZ 0.00000 0.00001 -0.00267 0.00004 -0.00002 25 7 C 1S 0.24875 0.08741 -0.00097 -0.28054 0.30500 26 1PX -0.03791 0.09863 -0.00016 -0.07442 0.07713 27 1PY 0.10567 0.02276 -0.00019 -0.06469 -0.02101 28 1PZ 0.00010 0.00003 -0.05010 0.00011 0.00001 29 8 C 1S 0.24845 0.08743 -0.00065 -0.28013 -0.30527 30 1PX -0.03782 0.09858 -0.00018 -0.07435 -0.07725 31 1PY -0.10559 -0.02278 0.00022 0.06468 -0.02094 32 1PZ 0.00000 0.00000 -0.05003 0.00017 -0.00003 33 9 H 1S 0.01991 0.09570 0.00018 0.03831 -0.17240 34 10 H 1S 0.00703 0.08881 0.00040 0.13350 -0.06541 35 11 H 1S 0.00703 0.08881 0.00038 0.13348 0.06556 36 12 H 1S 0.01992 0.09572 0.00011 0.03820 0.17243 37 13 H 1S 0.08554 0.02940 -0.02143 -0.09919 0.13851 38 14 H 1S 0.08544 0.02942 0.02083 -0.09920 -0.13864 39 15 S 1S 0.62025 -0.17510 0.00000 0.05215 0.00002 40 1PX -0.05315 0.13029 -0.00102 -0.25443 -0.00001 41 1PY -0.00007 -0.00001 0.00042 0.00016 -0.12060 42 1PZ 0.00000 0.00008 -0.45516 0.00143 -0.00020 43 1D 0 0.04023 -0.02981 0.00001 0.04994 0.00000 44 1D+1 0.00007 -0.00007 0.09993 -0.00023 0.00002 45 1D-1 -0.00008 0.00004 -0.00003 -0.00007 0.00001 46 1D+2 0.01765 -0.00609 0.00011 0.01159 0.00000 47 1D-2 -0.00004 0.00001 -0.00007 0.00002 -0.01982 48 16 H 1S 0.08554 0.02940 0.02073 -0.09934 0.13851 49 17 H 1S 0.08547 0.02940 -0.02127 -0.09904 -0.13863 50 18 O 1S 0.32650 -0.17511 -0.58656 0.25164 -0.00020 51 1PX 0.12016 -0.03539 -0.13589 0.01105 -0.00004 52 1PY 0.00010 -0.00006 -0.00006 0.00009 -0.02791 53 1PZ -0.20530 0.09346 0.15666 -0.10010 0.00003 54 19 O 1S 0.32668 -0.17551 0.58779 0.24831 0.00018 55 1PX 0.12050 -0.03563 0.13614 0.01045 0.00003 56 1PY -0.00022 0.00009 -0.00016 -0.00007 -0.02790 57 1PZ 0.20518 -0.09353 0.15688 0.09921 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91462 -0.89280 -0.79309 -0.76058 -0.72276 1 1 C 1S 0.05212 -0.22510 -0.20023 -0.24560 -0.06318 2 1PX -0.17210 -0.19128 0.07528 -0.09774 0.11099 3 1PY -0.03521 -0.05661 -0.31931 0.15765 0.09837 4 1PZ -0.00009 -0.00007 -0.00007 -0.00002 0.00013 5 2 C 1S -0.05301 -0.22474 -0.20009 0.24560 -0.06355 6 1PX 0.17166 -0.19177 0.07535 0.09810 0.11064 7 1PY -0.03502 0.05690 0.31938 0.15730 -0.09861 8 1PZ -0.00003 0.00001 0.00006 -0.00001 0.00004 9 3 C 1S 0.29546 -0.16116 0.30737 0.07737 0.08767 10 1PX 0.13229 0.17500 0.02055 -0.32332 0.06213 11 1PY -0.00994 0.02237 0.18921 -0.00592 -0.02920 12 1PZ 0.00000 0.00002 0.00001 -0.00003 0.00001 13 4 C 1S 0.24169 0.32231 -0.09277 -0.28173 -0.06336 14 1PX -0.06897 0.14494 -0.11903 -0.05325 -0.14091 15 1PY 0.16959 -0.12277 0.19270 -0.18928 0.07446 16 1PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 17 5 C 1S -0.24058 0.32312 -0.09266 0.28153 -0.06388 18 1PX 0.06939 0.14478 -0.11905 0.05292 -0.14111 19 1PY 0.16995 0.12218 -0.19276 -0.18938 -0.07409 20 1PZ 0.00002 0.00003 -0.00003 0.00001 -0.00002 21 6 C 1S -0.29586 -0.16036 0.30734 -0.07725 0.08796 22 1PX -0.13167 0.17556 0.02066 0.32336 0.06155 23 1PY -0.00997 -0.02237 -0.18924 -0.00579 0.02921 24 1PZ -0.00004 0.00003 -0.00002 0.00006 0.00005 25 7 C 1S 0.38450 0.24409 0.16189 0.17527 -0.15000 26 1PX -0.02068 -0.09929 -0.06443 -0.21016 -0.18804 27 1PY -0.02811 0.01713 -0.16501 -0.04821 0.22189 28 1PZ -0.00003 -0.00004 -0.00009 -0.00011 0.00017 29 8 C 1S -0.38395 0.24532 0.16188 -0.17575 -0.14948 30 1PX 0.02028 -0.09919 -0.06427 0.20980 -0.18818 31 1PY -0.02819 -0.01691 0.16503 -0.04868 -0.22149 32 1PZ -0.00005 -0.00001 0.00002 -0.00010 0.00004 33 9 H 1S 0.12758 -0.05781 0.25066 0.02963 0.02035 34 10 H 1S 0.12199 0.18134 -0.04467 -0.21200 -0.08149 35 11 H 1S -0.12140 0.18176 -0.04459 0.21178 -0.08193 36 12 H 1S -0.12772 -0.05747 0.25067 -0.02970 0.02047 37 13 H 1S 0.17976 0.10640 0.13435 0.11052 -0.13530 38 14 H 1S -0.17958 0.10707 0.13438 -0.11089 -0.13501 39 15 S 1S 0.00023 0.12751 0.02471 0.00033 0.39203 40 1PX 0.00040 0.20990 0.00845 0.00012 0.12886 41 1PY -0.20761 0.00021 -0.00011 -0.21006 0.00017 42 1PZ -0.00018 -0.00019 -0.00002 -0.00015 -0.00011 43 1D 0 -0.00009 -0.04124 -0.00724 -0.00003 -0.01807 44 1D+1 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 45 1D-1 0.00002 0.00006 0.00002 0.00002 0.00003 46 1D+2 -0.00004 -0.02025 -0.01690 -0.00002 -0.00974 47 1D-2 -0.03248 0.00003 -0.00001 -0.02235 0.00001 48 16 H 1S 0.17980 0.10645 0.13434 0.11060 -0.13533 49 17 H 1S -0.17961 0.10709 0.13435 -0.11103 -0.13485 50 18 O 1S -0.00054 -0.22341 -0.05092 -0.00035 -0.38926 51 1PX 0.00004 0.03447 0.00708 0.00009 0.13463 52 1PY -0.05633 0.00004 -0.00004 -0.08295 0.00019 53 1PZ 0.00005 0.03048 -0.00387 -0.00015 -0.16305 54 19 O 1S -0.00035 -0.22330 -0.05097 -0.00030 -0.38926 55 1PX 0.00005 0.03445 0.00710 0.00007 0.13491 56 1PY -0.05632 0.00011 -0.00003 -0.08296 -0.00007 57 1PZ -0.00010 -0.03050 0.00385 0.00002 0.16289 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59843 -0.59573 -0.59534 -0.55559 1 1 C 1S -0.06703 -0.18939 0.00130 -0.09046 0.10929 2 1PX 0.20894 0.16484 0.00293 -0.14117 0.15279 3 1PY -0.02677 0.08494 -0.00346 0.17991 -0.01106 4 1PZ -0.00003 -0.00038 0.27426 0.00530 0.00077 5 2 C 1S -0.06703 0.18972 0.00220 -0.09005 -0.10918 6 1PX 0.20882 -0.16445 0.00245 -0.14159 -0.15230 7 1PY 0.02673 0.08527 0.00371 -0.17967 -0.01110 8 1PZ 0.00002 -0.00054 0.27402 0.00529 -0.00058 9 3 C 1S -0.07114 -0.18963 -0.00092 0.02911 -0.02299 10 1PX -0.06021 0.00705 -0.00647 0.33077 0.04580 11 1PY -0.29965 -0.21562 0.00058 -0.06131 0.37270 12 1PZ -0.00001 -0.00028 0.14007 0.00274 -0.00030 13 4 C 1S -0.02042 0.19509 0.00041 -0.00037 -0.05048 14 1PX -0.23819 0.16113 0.00638 -0.31823 0.12798 15 1PY -0.24108 0.10124 -0.00289 0.15407 0.00228 16 1PZ -0.00003 -0.00016 0.08113 0.00155 -0.00009 17 5 C 1S -0.02050 -0.19510 -0.00036 -0.00087 0.05041 18 1PX -0.23821 -0.16005 0.00586 -0.31871 -0.12735 19 1PY 0.24119 0.10152 0.00326 -0.15374 0.00223 20 1PZ -0.00005 -0.00019 0.08116 0.00151 0.00010 21 6 C 1S -0.07105 0.18954 -0.00025 0.02961 0.02301 22 1PX -0.06024 -0.00798 -0.00646 0.33076 -0.04621 23 1PY 0.29967 -0.21590 -0.00171 0.06077 0.37260 24 1PZ -0.00003 -0.00025 0.14018 0.00279 0.00040 25 7 C 1S 0.09135 -0.03125 -0.00114 0.05934 -0.02793 26 1PX -0.15550 -0.31263 0.00078 -0.07567 -0.16531 27 1PY -0.23935 -0.08014 -0.00292 0.12275 0.22414 28 1PZ -0.00031 -0.00087 0.45683 0.00874 0.00294 29 8 C 1S 0.09140 0.03110 -0.00109 0.05942 0.02785 30 1PX -0.15531 0.31268 0.00207 -0.07488 0.16486 31 1PY 0.23938 -0.07988 0.00210 -0.12265 0.22409 32 1PZ 0.00006 -0.00118 0.45573 0.00888 -0.00262 33 9 H 1S -0.22664 -0.24494 -0.00008 -0.02707 0.25638 34 10 H 1S -0.22349 0.22948 0.00300 -0.13580 0.05314 35 11 H 1S -0.22360 -0.22894 0.00218 -0.13642 -0.05276 36 12 H 1S -0.22660 0.24510 0.00105 -0.02649 -0.25631 37 13 H 1S 0.14216 0.04292 0.22840 -0.00799 -0.08831 38 14 H 1S 0.14227 -0.04269 -0.22730 -0.01675 0.09118 39 15 S 1S 0.00402 0.00005 0.00181 -0.09692 -0.00003 40 1PX -0.05864 -0.00026 -0.00421 0.22278 0.00014 41 1PY -0.00016 -0.22152 -0.00051 -0.00037 -0.34352 42 1PZ -0.00001 -0.00049 0.16704 0.00310 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0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84248 37 13 H 1S 0.00000 0.77279 38 14 H 1S 0.00000 0.00000 0.77293 39 15 S 1S 0.00000 0.00000 0.00000 1.21562 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65768 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67440 42 1PZ 0.00000 0.63879 43 1D 0 0.00000 0.00000 0.12838 44 1D+1 0.00000 0.00000 0.00000 0.09424 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05867 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07358 48 16 H 1S 0.00000 0.00000 0.77284 49 17 H 1S 0.00000 0.00000 0.00000 0.77295 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87847 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72690 52 1PY 0.00000 1.83957 53 1PZ 0.00000 0.00000 1.47931 54 19 O 1S 0.00000 0.00000 0.00000 1.87843 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72627 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83952 57 1PZ 0.00000 1.47992 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92092 3 1PY 0.94871 4 1PZ 1.00452 5 2 C 1S 1.08287 6 1PX 0.92103 7 1PY 0.94866 8 1PZ 1.00430 9 3 C 1S 1.10635 10 1PX 0.97273 11 1PY 1.07363 12 1PZ 1.01700 13 4 C 1S 1.10576 14 1PX 1.03959 15 1PY 0.99562 16 1PZ 0.99621 17 5 C 1S 1.10575 18 1PX 1.03957 19 1PY 0.99564 20 1PZ 0.99629 21 6 C 1S 1.10635 22 1PX 0.97272 23 1PY 1.07361 24 1PZ 1.01697 25 7 C 1S 1.14667 26 1PX 1.15819 27 1PY 1.23318 28 1PZ 1.25918 29 8 C 1S 1.14666 30 1PX 1.15815 31 1PY 1.23313 32 1PZ 1.25914 33 9 H 1S 0.84246 34 10 H 1S 0.84886 35 11 H 1S 0.84885 36 12 H 1S 0.84248 37 13 H 1S 0.77279 38 14 H 1S 0.77293 39 15 S 1S 1.21562 40 1PX 0.65768 41 1PY 0.67440 42 1PZ 0.63879 43 1D 0 0.12838 44 1D+1 0.09424 45 1D-1 0.05867 46 1D+2 0.01415 47 1D-2 0.07358 48 16 H 1S 0.77284 49 17 H 1S 0.77295 50 18 O 1S 1.87847 51 1PX 1.72690 52 1PY 1.83957 53 1PZ 1.47931 54 19 O 1S 1.87843 55 1PX 1.72627 56 1PY 1.83952 57 1PZ 1.47992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169645 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797221 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797070 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842463 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848862 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772785 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772931 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555503 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772945 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924248 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924145 Mulliken charges: 1 1 C 0.042991 2 C 0.043133 3 C -0.169707 4 C -0.137166 5 C -0.137252 6 C -0.169645 7 C -0.797221 8 C -0.797070 9 H 0.157537 10 H 0.151138 11 H 0.151145 12 H 0.157517 13 H 0.227215 14 H 0.227069 15 S 2.444497 16 H 0.227156 17 H 0.227055 18 O -0.924248 19 O -0.924145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042991 2 C 0.043133 3 C -0.012170 4 C 0.013972 5 C 0.013893 6 C -0.012128 7 C -0.342850 8 C -0.342946 15 S 2.444497 18 O -0.924248 19 O -0.924145 APT charges: 1 1 C 0.135097 2 C 0.135211 3 C -0.190214 4 C -0.187198 5 C -0.187522 6 C -0.189985 7 C -1.152815 8 C -1.152372 9 H 0.187831 10 H 0.190307 11 H 0.190316 12 H 0.187793 13 H 0.271933 14 H 0.271765 15 S 3.461619 16 H 0.271870 17 H 0.271758 18 O -1.257612 19 O -1.257695 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135097 2 C 0.135211 3 C -0.002384 4 C 0.003109 5 C 0.002794 6 C -0.002192 7 C -0.609012 8 C -0.608849 15 S 3.461619 18 O -1.257612 19 O -1.257695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5788 Y= -0.0044 Z= -0.0042 Tot= 5.5789 N-N= 3.409563530337D+02 E-N=-6.097548725305D+02 KE=-3.445641610228D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177944 -1.007996 2 O -1.119324 -1.081509 3 O -1.044757 -0.846586 4 O -1.031724 -0.985955 5 O -0.998150 -1.003176 6 O -0.914624 -0.917607 7 O -0.892799 -0.861521 8 O -0.793089 -0.778420 9 O -0.760584 -0.732022 10 O -0.722760 -0.650939 11 O -0.645338 -0.624179 12 O -0.598428 -0.585347 13 O -0.595728 -0.562550 14 O -0.595337 -0.506928 15 O -0.555594 -0.499047 16 O -0.548546 -0.543566 17 O -0.539017 -0.473635 18 O -0.534123 -0.487128 19 O -0.523535 -0.436759 20 O -0.522523 -0.393919 21 O -0.480337 -0.458388 22 O -0.476066 -0.442093 23 O -0.459279 -0.434132 24 O -0.433026 -0.302717 25 O -0.428176 -0.264103 26 O -0.421156 -0.258143 27 O -0.406528 -0.303760 28 O -0.372852 -0.395687 29 O -0.361009 -0.390396 30 V -0.007541 -0.287248 31 V -0.007464 -0.285236 32 V 0.024107 -0.191552 33 V 0.076922 -0.243511 34 V 0.096666 -0.192227 35 V 0.107099 -0.157918 36 V 0.122465 -0.172036 37 V 0.133626 -0.123987 38 V 0.138732 -0.114800 39 V 0.145585 -0.223753 40 V 0.159397 -0.193481 41 V 0.162838 -0.175460 42 V 0.164776 -0.183627 43 V 0.169634 -0.270380 44 V 0.172269 -0.200714 45 V 0.177285 -0.212005 46 V 0.187933 -0.248190 47 V 0.197856 -0.259559 48 V 0.204127 -0.266063 49 V 0.206711 -0.257901 50 V 0.209469 -0.234430 51 V 0.211518 -0.228990 52 V 0.214956 -0.200680 53 V 0.322248 -0.117601 54 V 0.327344 -0.116745 55 V 0.329631 -0.111746 56 V 0.345382 -0.076410 57 V 0.362058 -0.039419 Total kinetic energy from orbitals=-3.445641610228D+01 Exact polarizability: 112.838 0.007 89.452 0.011 -0.006 42.437 Approx polarizability: 83.507 0.005 79.039 0.012 -0.006 32.961 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4984 -0.1374 -0.0794 -0.0094 1.1640 2.5850 Low frequencies --- 51.4847 127.8619 230.4617 Diagonal vibrational polarizability: 47.8401599 41.0269750 109.0195606 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.4846 127.8619 230.4617 Red. masses -- 5.0452 3.8441 3.5018 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7715 0.0000 12.2066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 17 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 18 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4502 298.6851 299.3071 Red. masses -- 3.2579 10.7882 5.8884 Frc consts -- 0.1332 0.5671 0.3108 IR Inten -- 0.0003 13.1815 20.9111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.16 0.03 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 0.01 0.00 0.02 0.25 0.00 3 6 0.00 0.00 -0.02 0.22 -0.03 0.00 0.15 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 -0.01 0.00 0.06 -0.16 0.00 5 6 0.00 0.00 0.04 0.23 -0.02 0.00 -0.08 -0.16 0.00 6 6 0.00 0.00 0.02 0.19 0.04 0.00 -0.17 0.04 0.00 7 6 0.00 0.00 -0.18 0.09 0.13 0.00 0.05 0.15 0.00 8 6 0.00 0.00 0.18 0.08 -0.10 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.25 -0.03 0.00 0.36 0.04 0.00 10 1 0.00 0.00 -0.09 0.24 -0.01 0.00 0.13 -0.28 0.00 11 1 0.00 0.00 0.09 0.21 -0.04 0.00 -0.15 -0.28 0.00 12 1 0.00 0.00 0.03 0.18 0.04 0.00 -0.38 0.04 0.00 13 1 -0.03 -0.24 -0.38 0.11 0.12 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 0.38 0.09 -0.10 0.00 -0.11 0.14 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.01 0.01 0.00 16 1 0.03 0.24 -0.38 0.11 0.13 0.00 0.10 0.13 0.00 17 1 0.03 -0.24 0.38 0.09 -0.10 0.00 -0.11 0.14 0.00 18 8 0.00 0.22 0.00 -0.42 -0.02 -0.16 0.02 -0.23 0.01 19 8 0.00 -0.22 0.00 -0.42 -0.02 0.16 0.02 -0.23 -0.01 7 8 9 A A A Frequencies -- 324.9091 403.9846 450.0235 Red. masses -- 2.6818 2.5580 6.7353 Frc consts -- 0.1668 0.2460 0.8037 IR Inten -- 7.9556 14.2549 151.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.11 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 0.36 -0.12 -0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 455.0003 495.8220 535.1860 Red. masses -- 2.3522 12.6016 6.0895 Frc consts -- 0.2869 1.8253 1.0276 IR Inten -- 0.0001 151.6539 0.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 17 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9402 637.9525 796.5523 Red. masses -- 6.5183 2.5558 1.1837 Frc consts -- 1.3230 0.6128 0.4425 IR Inten -- 22.9867 0.0000 43.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 17 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 18 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 798.0047 824.5937 850.1589 Red. masses -- 4.5345 5.8579 6.3751 Frc consts -- 1.7014 2.3468 2.7148 IR Inten -- 38.4366 11.9793 198.6736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.02 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.10 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.09 -0.01 0.00 13 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.26 -0.33 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.26 0.27 -0.03 17 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.26 -0.03 18 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6306 885.0076 900.1926 Red. masses -- 1.4870 2.9398 1.8410 Frc consts -- 0.6702 1.3566 0.8790 IR Inten -- 0.0038 11.8194 61.7724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.30 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.08 13 1 -0.06 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 1 -0.07 -0.33 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 17 1 0.07 0.33 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2414 956.4945 983.6273 Red. masses -- 1.4435 1.4838 1.6451 Frc consts -- 0.7093 0.7998 0.9378 IR Inten -- 0.0047 1.9786 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.48 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.31 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.16 0.22 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 17 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 18 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.3675 1036.0330 1052.3710 Red. masses -- 15.6097 1.2136 1.1908 Frc consts -- 9.7262 0.7675 0.7770 IR Inten -- 438.5652 93.0840 0.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 8 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 13 1 -0.12 -0.07 -0.05 -0.47 0.00 -0.05 -0.50 0.02 -0.04 14 1 -0.11 0.07 0.05 0.49 0.00 -0.05 -0.49 -0.02 0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 1 -0.11 -0.07 0.05 0.47 0.00 -0.05 0.50 -0.02 -0.04 17 1 -0.12 0.07 -0.05 -0.49 0.00 -0.05 0.48 0.02 0.04 18 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2917 1136.8642 1146.4216 Red. masses -- 3.4509 1.4858 1.5247 Frc consts -- 2.3553 1.1314 1.1807 IR Inten -- 76.7357 16.3356 7.7314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 17 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 18 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.8189 1204.2075 1209.1096 Red. masses -- 6.4006 1.1304 1.1623 Frc consts -- 5.3028 0.9658 1.0011 IR Inten -- 627.8502 130.6416 30.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 0.04 -0.05 0.00 0.05 -0.07 0.00 8 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.04 0.06 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.10 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.12 0.02 0.00 13 1 -0.33 0.26 0.09 -0.17 0.33 0.25 -0.19 0.36 0.28 14 1 0.33 0.26 0.10 0.19 0.36 0.27 -0.18 -0.33 -0.25 15 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.33 -0.26 0.10 -0.17 0.33 -0.25 -0.19 0.36 -0.28 17 1 -0.33 -0.26 0.09 0.19 0.36 -0.27 -0.18 -0.33 0.25 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2069 1232.4267 1246.3898 Red. masses -- 1.1974 1.2291 1.3699 Frc consts -- 1.0487 1.0999 1.2539 IR Inten -- 55.7348 119.2907 292.3695 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 11 1 -0.14 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 13 1 -0.39 -0.14 -0.18 0.14 0.16 0.17 0.40 0.09 0.15 14 1 0.40 -0.15 -0.19 0.14 -0.15 -0.16 0.39 -0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 0.40 0.09 -0.15 17 1 0.40 -0.15 0.19 0.14 -0.16 0.16 0.39 -0.09 0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0569 1288.5952 1374.3241 Red. masses -- 1.9403 1.5764 3.9679 Frc consts -- 1.8036 1.5422 4.4156 IR Inten -- 51.9253 0.2320 58.0843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 17 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.2420 1519.1136 1642.0588 Red. masses -- 5.1495 5.5936 10.3450 Frc consts -- 6.8105 7.6054 16.4346 IR Inten -- 6.1969 78.3276 0.7547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 17 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.0342 2657.8533 2659.2991 Red. masses -- 11.3494 1.0841 1.0853 Frc consts -- 18.4271 4.5122 4.5220 IR Inten -- 2.6642 16.1123 310.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.04 8 6 0.05 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 -0.08 -0.38 0.45 0.05 0.24 -0.28 14 1 -0.03 -0.02 -0.03 -0.05 0.24 -0.28 -0.08 0.38 -0.45 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.02 0.03 0.08 0.38 0.45 -0.05 -0.24 -0.28 17 1 -0.03 -0.02 0.03 0.05 -0.24 -0.28 0.08 -0.38 -0.45 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.1293 2745.5318 2747.2042 Red. masses -- 1.0499 1.0532 1.0690 Frc consts -- 4.6444 4.6775 4.7536 IR Inten -- 264.6570 24.8643 4.7545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.27 0.00 10 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.04 -0.02 0.00 -0.55 0.32 0.00 12 1 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 -0.29 0.00 13 1 -0.06 -0.31 0.41 0.06 0.27 -0.36 -0.01 -0.04 0.05 14 1 0.06 -0.27 0.36 0.06 -0.31 0.40 0.01 -0.06 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.31 -0.41 0.06 0.27 0.36 -0.01 -0.04 -0.05 17 1 0.06 -0.27 -0.36 0.06 -0.30 -0.40 0.01 -0.06 -0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8182 2758.2678 2767.5373 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7809 4.8063 4.8660 IR Inten -- 88.6600 331.6563 81.7498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 0.05 -0.07 -0.01 0.04 -0.05 -0.01 0.07 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 17 1 -0.01 0.05 0.07 -0.01 0.04 0.05 -0.01 0.07 0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.093412670.219803007.75717 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00006 Z 0.00000 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03244 0.02880 Rotational constants (GHZ): 2.52732 0.67588 0.60003 Zero-point vibrational energy 357594.6 (Joules/Mol) 85.46716 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.07 183.96 331.58 379.05 429.74 (Kelvin) 430.64 467.47 581.24 647.48 654.64 713.38 770.01 844.48 917.87 1146.06 1148.15 1186.40 1223.19 1258.40 1273.33 1295.17 1313.95 1376.18 1415.22 1479.59 1490.62 1514.13 1548.54 1635.69 1649.44 1706.13 1732.58 1739.64 1754.16 1773.18 1793.27 1807.18 1854.00 1977.34 2155.63 2185.66 2362.55 2388.42 3824.05 3826.13 3942.43 3950.20 3952.61 3962.13 3968.53 3981.86 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101641 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.339 Vibration 1 0.596 1.977 4.760 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177133D-46 -46.751700 -107.649767 Total V=0 0.787204D+16 15.896087 36.602093 Vib (Bot) 0.241361D-60 -60.617333 -139.576566 Vib (Bot) 1 0.401465D+01 0.603648 1.389951 Vib (Bot) 2 0.159527D+01 0.202833 0.467041 Vib (Bot) 3 0.854453D+00 -0.068312 -0.157294 Vib (Bot) 4 0.736004D+00 -0.133120 -0.306520 Vib (Bot) 5 0.637184D+00 -0.195735 -0.450697 Vib (Bot) 6 0.635638D+00 -0.196790 -0.453127 Vib (Bot) 7 0.576863D+00 -0.238928 -0.550151 Vib (Bot) 8 0.439905D+00 -0.356641 -0.821196 Vib (Bot) 9 0.381056D+00 -0.419011 -0.964810 Vib (Bot) 10 0.375361D+00 -0.425550 -0.979866 Vib (Bot) 11 0.332703D+00 -0.477943 -1.100504 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212734 Vib (Bot) 13 0.257814D+00 -0.588693 -1.355515 Vib (V=0) 0.107264D+03 2.030454 4.675294 Vib (V=0) 1 0.454567D+01 0.657598 1.514175 Vib (V=0) 2 0.217179D+01 0.336817 0.775551 Vib (V=0) 3 0.148999D+01 0.173185 0.398773 Vib (V=0) 4 0.138978D+01 0.142945 0.329143 Vib (V=0) 5 0.130994D+01 0.117251 0.269981 Vib (V=0) 6 0.130872D+01 0.116848 0.269053 Vib (V=0) 7 0.126339D+01 0.101539 0.233802 Vib (V=0) 8 0.116597D+01 0.066688 0.153554 Vib (V=0) 9 0.112865D+01 0.052560 0.121024 Vib (V=0) 10 0.112522D+01 0.051236 0.117976 Vib (V=0) 11 0.110058D+01 0.041620 0.095834 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106256D+01 0.026351 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857272D+06 5.933119 13.661511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028640 -0.000011163 0.000016223 2 6 -0.000006773 -0.000040048 -0.000000642 3 6 -0.000019769 0.000061157 0.000000881 4 6 0.000012009 -0.000045115 0.000001668 5 6 -0.000009207 -0.000028548 -0.000005609 6 6 -0.000003738 0.000033831 -0.000002309 7 6 -0.000157903 0.000109287 -0.000017643 8 6 -0.000137610 -0.000030230 -0.000028611 9 1 -0.000007579 -0.000008763 -0.000005237 10 1 -0.000006158 0.000004305 -0.000002421 11 1 0.000007849 0.000001726 0.000003889 12 1 0.000009408 -0.000002039 0.000003810 13 1 0.000025234 0.000002650 0.000047091 14 1 0.000017355 -0.000037439 0.000062088 15 16 0.000248660 0.000068566 -0.000069211 16 1 0.000002013 0.000012591 -0.000015071 17 1 0.000022503 0.000024064 -0.000047752 18 8 0.000012224 -0.000052529 0.000045553 19 8 -0.000037159 -0.000062307 0.000013303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248660 RMS 0.000053551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165032 RMS 0.000027375 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 --- 0.00152 0.00609 0.01174 0.01234 0.01367 Eigenvalues --- 0.01678 0.02189 0.02724 0.02758 0.02880 Eigenvalues --- 0.02983 0.03029 0.03781 0.03986 0.05574 Eigenvalues --- 0.06514 0.07824 0.07961 0.08813 0.08942 Eigenvalues --- 0.09472 0.10540 0.10766 0.10945 0.10968 Eigenvalues --- 0.14343 0.14951 0.15182 0.15498 0.15787 Eigenvalues --- 0.16847 0.21640 0.22734 0.24327 0.25077 Eigenvalues --- 0.25121 0.26314 0.26405 0.27441 0.28078 Eigenvalues --- 0.28282 0.28758 0.36653 0.39020 0.46338 Eigenvalues --- 0.46578 0.51602 0.52332 0.53755 0.54475 Eigenvalues --- 0.68702 Angle between quadratic step and forces= 59.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053536 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00002 0.00000 -0.00011 -0.00011 2.68187 R2 2.63270 0.00001 0.00000 0.00010 0.00010 2.63280 R3 2.81684 -0.00003 0.00000 -0.00010 -0.00010 2.81674 R4 2.63269 0.00001 0.00000 0.00011 0.00011 2.63280 R5 2.81676 -0.00001 0.00000 -0.00002 -0.00002 2.81674 R6 2.65021 -0.00004 0.00000 -0.00017 -0.00017 2.65004 R7 2.05685 -0.00001 0.00000 -0.00002 -0.00002 2.05683 R8 2.63760 -0.00001 0.00000 0.00006 0.00006 2.63767 R9 2.05869 0.00000 0.00000 0.00002 0.00002 2.05870 R10 2.65017 -0.00003 0.00000 -0.00014 -0.00014 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05686 -0.00001 0.00000 -0.00003 -0.00003 2.05683 R13 2.09777 -0.00005 0.00000 -0.00030 -0.00030 2.09747 R14 3.36198 0.00017 0.00000 0.00080 0.00080 3.36278 R15 2.09755 -0.00002 0.00000 -0.00008 -0.00008 2.09747 R16 2.09715 0.00006 0.00000 0.00031 0.00031 2.09747 R17 3.36338 -0.00010 0.00000 -0.00059 -0.00059 3.36278 R18 2.09726 0.00005 0.00000 0.00021 0.00021 2.09747 R19 2.73342 -0.00001 0.00000 -0.00005 -0.00005 2.73338 R20 2.73326 0.00004 0.00000 0.00011 0.00011 2.73338 A1 2.09666 0.00001 0.00000 0.00003 0.00003 2.09669 A2 2.01450 -0.00001 0.00000 0.00002 0.00002 2.01453 A3 2.17202 0.00000 0.00000 -0.00005 -0.00005 2.17197 A4 2.09673 -0.00002 0.00000 -0.00004 -0.00004 2.09669 A5 2.01448 0.00002 0.00000 0.00005 0.00005 2.01453 A6 2.17198 0.00000 0.00000 -0.00001 -0.00001 2.17197 A7 2.08392 0.00001 0.00000 0.00001 0.00001 2.08393 A8 2.10171 -0.00001 0.00000 -0.00013 -0.00013 2.10158 A9 2.09756 0.00001 0.00000 0.00012 0.00012 2.09768 A10 2.10254 0.00001 0.00000 0.00002 0.00002 2.10257 A11 2.08624 0.00000 0.00000 0.00010 0.00010 2.08634 A12 2.09440 -0.00001 0.00000 -0.00012 -0.00012 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09439 -0.00001 0.00000 -0.00011 -0.00011 2.09428 A15 2.08623 0.00001 0.00000 0.00011 0.00011 2.08634 A16 2.08395 -0.00001 0.00000 -0.00003 -0.00003 2.08393 A17 2.10165 0.00000 0.00000 -0.00006 -0.00006 2.10158 A18 2.09759 0.00001 0.00000 0.00009 0.00009 2.09768 A19 1.94703 0.00001 0.00000 0.00028 0.00028 1.94732 A20 1.83723 -0.00002 0.00000 -0.00016 -0.00016 1.83707 A21 1.94731 0.00000 0.00000 0.00001 0.00001 1.94732 A22 1.95931 0.00000 0.00000 0.00008 0.00008 1.95940 A23 1.81678 -0.00001 0.00000 -0.00005 -0.00005 1.81673 A24 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A25 1.83692 0.00003 0.00000 0.00015 0.00015 1.83707 A26 1.94765 -0.00004 0.00000 -0.00033 -0.00033 1.94732 A27 1.95988 -0.00003 0.00000 -0.00049 -0.00049 1.95940 A28 1.81656 0.00003 0.00000 0.00018 0.00018 1.81673 A29 1.72164 -0.00003 0.00000 -0.00007 -0.00007 1.72158 A30 1.90825 0.00003 0.00000 0.00042 0.00042 1.90867 A31 1.90843 0.00003 0.00000 0.00024 0.00024 1.90867 A32 1.90824 0.00007 0.00000 0.00043 0.00043 1.90867 A33 2.07519 -0.00008 0.00000 -0.00056 -0.00056 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:04:05 2018.