Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16108. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise3\endoDAprod\a1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.48964 -1.77408 0.01929 C -4.11683 -1.77408 0.01929 C -3.3949 -0.54896 0.01929 C -4.14019 0.62844 0.01966 C -5.53418 0.64554 0.01982 C -6.20569 -0.55244 0.01953 H -1.52349 -1.04404 0.88534 H -6.05037 -2.72042 0.01921 H -3.55205 -2.7184 0.01907 C -1.86523 -0.51717 0.01901 C -3.36259 1.94611 0.01978 H -6.08142 1.59999 0.0199 H -7.30532 -0.5788 0.01963 H -3.7271 2.47605 -0.83531 H -1.52382 -1.04383 -0.84757 H -3.72679 2.47571 0.87523 S -1.85394 2.20081 0.01956 O -1.19075 0.82201 0.01904 O -1.11992 3.43968 0.01933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.3935 estimate D2E/DX2 ! ! R7 R(3,10) 1.53 estimate D2E/DX2 ! ! R8 R(4,5) 1.3941 estimate D2E/DX2 ! ! R9 R(4,11) 1.53 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.07 estimate D2E/DX2 ! ! R15 R(10,18) 1.4994 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.07 estimate D2E/DX2 ! ! R18 R(11,17) 1.53 estimate D2E/DX2 ! ! R19 R(17,18) 1.53 estimate D2E/DX2 ! ! R20 R(17,19) 1.44 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1562 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.1435 estimate D2E/DX2 ! ! A10 A(3,4,5) 123.0365 estimate D2E/DX2 ! ! A11 A(3,4,11) 117.1199 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.8435 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.5694 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.5306 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.9947 estimate D2E/DX2 ! ! A20 A(3,10,15) 107.9947 estimate D2E/DX2 ! ! A21 A(3,10,18) 117.9225 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.1474 estimate D2E/DX2 ! ! A23 A(7,10,18) 107.2234 estimate D2E/DX2 ! ! A24 A(15,10,18) 107.2229 estimate D2E/DX2 ! ! A25 A(4,11,14) 104.6754 estimate D2E/DX2 ! ! A26 A(4,11,16) 104.6754 estimate D2E/DX2 ! ! A27 A(4,11,17) 130.1289 estimate D2E/DX2 ! ! A28 A(14,11,16) 106.1299 estimate D2E/DX2 ! ! A29 A(14,11,17) 104.6754 estimate D2E/DX2 ! ! A30 A(16,11,17) 104.6754 estimate D2E/DX2 ! ! A31 A(11,17,18) 106.1047 estimate D2E/DX2 ! ! A32 A(11,17,19) 130.229 estimate D2E/DX2 ! ! A33 A(18,17,19) 123.6663 estimate D2E/DX2 ! ! A34 A(10,18,17) 127.5805 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0169 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9966 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0097 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9948 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9947 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -58.3659 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 58.3668 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -179.9999 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 121.6295 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -121.6378 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -0.0045 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0036 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9874 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9918 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.008 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 124.2826 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -124.2819 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 0.0003 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -55.7131 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 55.7225 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -179.9953 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0101 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9993 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,18,17) 0.0115 estimate D2E/DX2 ! ! D38 D(7,10,18,17) -122.0168 estimate D2E/DX2 ! ! D39 D(15,10,18,17) 122.0395 estimate D2E/DX2 ! ! D40 D(4,11,17,18) 0.0049 estimate D2E/DX2 ! ! D41 D(4,11,17,19) 179.9818 estimate D2E/DX2 ! ! D42 D(14,11,17,18) -124.2773 estimate D2E/DX2 ! ! D43 D(14,11,17,19) 55.6996 estimate D2E/DX2 ! ! D44 D(16,11,17,18) 124.2871 estimate D2E/DX2 ! ! D45 D(16,11,17,19) -55.736 estimate D2E/DX2 ! ! D46 D(11,17,18,10) -0.0109 estimate D2E/DX2 ! ! D47 D(19,17,18,10) -179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.489635 -1.774076 0.019295 2 6 0 -4.116834 -1.774076 0.019295 3 6 0 -3.394896 -0.548955 0.019295 4 6 0 -4.140190 0.628441 0.019660 5 6 0 -5.534182 0.645538 0.019819 6 6 0 -6.205687 -0.552437 0.019529 7 1 0 -1.523493 -1.044039 0.885342 8 1 0 -6.050366 -2.720422 0.019215 9 1 0 -3.552045 -2.718398 0.019067 10 6 0 -1.865226 -0.517169 0.019012 11 6 0 -3.362593 1.946107 0.019784 12 1 0 -6.081423 1.599994 0.019901 13 1 0 -7.305324 -0.578804 0.019631 14 1 0 -3.727101 2.476054 -0.835312 15 1 0 -1.523818 -1.043833 -0.847571 16 1 0 -3.726790 2.475709 0.875227 17 16 0 -1.853942 2.200807 0.019561 18 8 0 -1.190747 0.822013 0.019037 19 8 0 -1.119920 3.439682 0.019328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.755557 2.402631 1.393458 0.000000 5 C 2.420024 2.804177 2.450175 1.394097 0.000000 6 C 1.416027 2.419857 2.810793 2.379234 1.373340 7 H 4.124715 2.829913 2.120682 3.223925 4.437276 8 H 1.099995 2.152700 3.430275 3.855342 3.405310 9 H 2.155458 1.100332 2.175127 3.398124 3.904476 10 C 3.836164 2.578673 1.530000 2.547132 3.848782 11 C 4.285332 3.795872 2.495271 1.530000 2.531261 12 H 3.425575 3.904351 3.440263 2.170784 1.100209 13 H 2.173799 3.405164 3.910542 3.387553 2.153127 14 H 4.679795 4.352683 3.160916 2.077329 2.710642 15 H 4.124611 2.829919 2.120682 3.223971 4.437269 16 H 4.679842 4.352635 3.160913 2.077329 2.710704 17 S 5.386832 4.573880 3.152100 2.774755 3.995376 18 O 5.021964 3.911735 2.595733 2.955788 4.347019 19 O 6.802771 6.013715 4.591813 4.126149 5.224266 6 7 8 9 10 6 C 0.000000 7 H 4.786882 0.000000 8 H 2.173542 4.904387 0.000000 9 H 3.425376 2.769284 2.498322 0.000000 10 C 4.340604 1.070000 4.729664 2.773223 0.000000 11 C 3.784958 3.615584 5.385222 4.668351 2.882678 12 H 2.156015 5.339908 4.320528 5.004624 4.717912 13 H 1.099953 5.864765 2.482226 4.320297 5.440447 14 H 4.005733 4.495285 5.755966 5.267157 3.627097 15 H 4.786776 1.732913 4.904274 2.769284 1.070000 16 H 4.005849 4.152498 5.756001 5.267096 3.627098 17 S 5.149567 3.374581 6.467494 5.204050 2.718000 18 O 5.199879 2.084072 6.013714 4.255613 1.499444 19 O 6.465450 4.584387 7.890259 6.620966 4.026432 11 12 13 14 15 11 C 0.000000 12 H 2.740772 0.000000 13 H 4.681913 2.499019 0.000000 14 H 1.070000 2.653621 4.781921 0.000000 15 H 3.615679 5.339859 5.864648 4.152614 0.000000 16 H 1.070000 2.653820 4.782051 1.710539 4.495363 17 S 1.530000 4.269962 6.119135 2.077329 3.374698 18 O 2.445507 4.952168 6.272986 3.146245 2.084065 19 O 2.694503 5.291594 7.376141 2.907986 4.584382 16 17 18 19 16 H 0.000000 17 S 2.077329 0.000000 18 O 3.146313 1.530000 0.000000 19 O 2.908191 1.440000 2.618627 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275599 0.292696 -0.000091 2 6 0 2.256210 1.212168 0.000117 3 6 0 0.899567 0.785979 0.000033 4 6 0 0.664400 -0.587491 0.000101 5 6 0 1.688074 -1.533852 0.000046 6 6 0 2.989084 -1.094041 -0.000157 7 1 0 -0.158462 2.406844 0.866441 8 1 0 4.325818 0.619851 -0.000107 9 1 0 2.469305 2.291669 0.000123 10 6 0 -0.257596 1.786915 -0.000023 11 6 0 -0.795557 -1.045122 0.000136 12 1 0 1.455160 -2.609124 -0.000104 13 1 0 3.823293 -1.810975 -0.000217 14 1 0 -0.879841 -1.682593 -0.855099 15 1 0 -0.158371 2.406852 -0.866472 16 1 0 -0.879829 -1.682502 0.855440 17 16 0 -2.086416 -0.223791 0.000100 18 8 0 -1.655394 1.244241 -0.000107 19 8 0 -3.461244 -0.652101 -0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6102063 0.6519542 0.5248963 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 339.7271275092 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=1902639. 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) = 0.560309672942E-01 A.U. after 22 cycles NFock= 21 Conv=0.61D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.15613 -1.11133 -1.06785 -1.02260 -0.98969 Alpha occ. eigenvalues -- -0.94318 -0.88569 -0.80442 -0.79010 -0.68997 Alpha occ. eigenvalues -- -0.65976 -0.61928 -0.61640 -0.57226 -0.56613 Alpha occ. eigenvalues -- -0.55542 -0.53772 -0.52523 -0.50831 -0.50169 Alpha occ. eigenvalues -- -0.47109 -0.45958 -0.45005 -0.43274 -0.40295 Alpha occ. eigenvalues -- -0.39580 -0.36959 -0.35136 -0.24779 Alpha virt. eigenvalues -- -0.00654 -0.00111 0.00482 0.03969 0.08529 Alpha virt. eigenvalues -- 0.10024 0.12322 0.13360 0.14790 0.15802 Alpha virt. eigenvalues -- 0.16376 0.17168 0.17191 0.17293 0.18379 Alpha virt. eigenvalues -- 0.19544 0.19962 0.20860 0.21011 0.21264 Alpha virt. eigenvalues -- 0.21447 0.21824 0.22681 0.32277 0.34056 Alpha virt. eigenvalues -- 0.36239 0.36242 0.37518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161782 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.145473 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.870691 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221603 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115575 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865963 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848340 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.073381 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.769257 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840550 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852268 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.783868 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865968 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.783852 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.690490 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.524135 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.658485 Mulliken charges: 1 1 C -0.161782 2 C -0.145473 3 C -0.080870 4 C 0.129309 5 C -0.221603 6 C -0.115575 7 H 0.134037 8 H 0.152549 9 H 0.151660 10 C -0.073381 11 C -0.769257 12 H 0.159450 13 H 0.147732 14 H 0.216132 15 H 0.134032 16 H 0.216148 17 S 1.309510 18 O -0.524135 19 O -0.658485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009233 2 C 0.006187 3 C -0.080870 4 C 0.129309 5 C -0.062153 6 C 0.032157 10 C 0.194689 11 C -0.336977 17 S 1.309510 18 O -0.524135 19 O -0.658485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9562 Y= -0.9377 Z= 0.0003 Tot= 5.0442 N-N= 3.397271275092D+02 E-N=-6.073700397688D+02 KE=-3.456394461398D+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 -0.019926357 0.000401989 0.000013257 2 6 0.028274225 0.001913279 -0.000027827 3 6 0.004755020 0.002532458 0.000014810 4 6 0.039342989 0.013444782 -0.000008193 5 6 -0.006491905 0.014532898 -0.000019464 6 6 -0.012932187 -0.019488371 0.000013419 7 1 0.010317120 -0.002246981 0.015732867 8 1 0.002743114 0.004498795 -0.000002339 9 1 -0.003054287 0.004067734 0.000005801 10 6 -0.013681416 0.012822077 -0.000006300 11 6 -0.189818688 -0.042226371 0.000005190 12 1 0.002707030 -0.004796042 0.000008783 13 1 0.005014907 -0.000031864 -0.000005391 14 1 -0.023160215 0.019042997 -0.028161174 15 1 0.010309350 -0.002246189 -0.015737062 16 1 -0.023142622 0.019029638 0.028178596 17 16 0.220719064 0.078666744 0.000027911 18 8 -0.007554290 -0.093091833 -0.000016253 19 8 -0.024420853 -0.006825740 -0.000016630 ------------------------------------------------------------------- Cartesian Forces: Max 0.220719064 RMS 0.044010879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.201674888 RMS 0.024108146 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00617 0.01057 0.01447 0.01516 0.02021 Eigenvalues --- 0.02085 0.02154 0.02213 0.02276 0.02322 Eigenvalues --- 0.02725 0.03850 0.04065 0.04752 0.07125 Eigenvalues --- 0.07305 0.12139 0.12788 0.12926 0.13609 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22507 0.23282 0.23958 0.24560 0.25000 Eigenvalues --- 0.25000 0.28874 0.29291 0.32022 0.33645 Eigenvalues --- 0.33659 0.33683 0.33687 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39727 0.40998 0.44198 Eigenvalues --- 0.45404 0.48824 0.49913 0.64906 0.66026 Eigenvalues --- 1.00547 RFO step: Lambda=-9.28855583D-02 EMin= 6.17079546D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.04308041 RMS(Int)= 0.00092866 Iteration 2 RMS(Cart)= 0.00102774 RMS(Int)= 0.00040081 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00040081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01435 0.00000 0.01719 0.01712 2.61134 R2 2.67590 -0.00823 0.00000 -0.01105 -0.01112 2.66478 R3 2.07869 -0.00527 0.00000 -0.00912 -0.00912 2.06957 R4 2.68721 -0.00810 0.00000 -0.01318 -0.01318 2.67403 R5 2.07933 -0.00506 0.00000 -0.00877 -0.00877 2.07056 R6 2.63325 0.01615 0.00000 0.01605 0.01646 2.64971 R7 2.89128 -0.00811 0.00000 -0.02884 -0.02900 2.86228 R8 2.63446 0.01451 0.00000 0.02003 0.02010 2.65456 R9 2.89128 -0.01443 0.00000 -0.02090 -0.02037 2.87091 R10 2.59524 0.01541 0.00000 0.02049 0.02048 2.61572 R11 2.07909 -0.00551 0.00000 -0.00954 -0.00954 2.06955 R12 2.07861 -0.00501 0.00000 -0.00868 -0.00868 2.06993 R13 2.02201 0.01714 0.00000 0.02741 0.02741 2.04942 R14 2.02201 0.01714 0.00000 0.02741 0.02741 2.04942 R15 2.83354 -0.03157 0.00000 -0.06190 -0.06243 2.77111 R16 2.02201 0.03983 0.00000 0.06369 0.06369 2.08570 R17 2.02201 0.03982 0.00000 0.06369 0.06369 2.08570 R18 2.89128 0.20167 0.00000 0.20188 0.20211 3.09339 R19 2.89128 0.06177 0.00000 0.06265 0.06226 2.95354 R20 2.72121 -0.01832 0.00000 -0.01241 -0.01241 2.70880 A1 2.10096 0.00056 0.00000 -0.00139 -0.00143 2.09953 A2 2.10570 -0.00035 0.00000 0.00049 0.00051 2.10621 A3 2.07652 -0.00021 0.00000 0.00090 0.00092 2.07744 A4 2.10330 0.00539 0.00000 0.00660 0.00663 2.10993 A5 2.10981 -0.00325 0.00000 -0.00493 -0.00495 2.10486 A6 2.07008 -0.00214 0.00000 -0.00167 -0.00168 2.06840 A7 2.04476 0.00132 0.00000 0.00913 0.00920 2.05396 A8 2.12407 -0.02729 0.00000 -0.04466 -0.04486 2.07921 A9 2.11435 0.02597 0.00000 0.03553 0.03566 2.15001 A10 2.14739 -0.00885 0.00000 -0.02058 -0.02081 2.12658 A11 2.04413 0.01804 0.00000 0.03889 0.03972 2.08385 A12 2.09166 -0.00920 0.00000 -0.01831 -0.01890 2.07276 A13 2.06943 0.00391 0.00000 0.01068 0.01084 2.08026 A14 2.10366 -0.00192 0.00000 -0.00522 -0.00530 2.09835 A15 2.11010 -0.00199 0.00000 -0.00545 -0.00553 2.10457 A16 2.10053 -0.00234 0.00000 -0.00444 -0.00442 2.09611 A17 2.07699 0.00101 0.00000 0.00176 0.00175 2.07874 A18 2.10566 0.00133 0.00000 0.00269 0.00268 2.10834 A19 1.88486 0.00425 0.00000 0.02316 0.02307 1.90793 A20 1.88486 0.00425 0.00000 0.02316 0.02306 1.90792 A21 2.05814 0.00497 0.00000 -0.01791 -0.01866 2.03948 A22 1.88753 0.00166 0.00000 0.00974 0.00908 1.89661 A23 1.87140 -0.00766 0.00000 -0.01822 -0.01790 1.85350 A24 1.87139 -0.00766 0.00000 -0.01821 -0.01788 1.85351 A25 1.82693 0.00839 0.00000 0.00511 0.00563 1.83256 A26 1.82693 0.00840 0.00000 0.00513 0.00565 1.83258 A27 2.27118 -0.04949 0.00000 -0.08856 -0.08722 2.18396 A28 1.85232 -0.00779 0.00000 -0.01934 -0.02056 1.83176 A29 1.82693 0.02220 0.00000 0.05152 0.05069 1.87762 A30 1.82693 0.02219 0.00000 0.05148 0.05065 1.87758 A31 1.85188 -0.01551 0.00000 -0.00561 -0.00582 1.84606 A32 2.27293 -0.01610 0.00000 -0.04895 -0.04884 2.22408 A33 2.15838 0.03160 0.00000 0.05456 0.05466 2.21304 A34 2.22670 0.01602 0.00000 0.03766 0.03632 2.26302 D1 -0.00019 0.00001 0.00000 0.00004 0.00004 -0.00016 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D3 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D4 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D5 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D6 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D7 3.14144 0.00000 0.00000 0.00002 0.00002 3.14146 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00029 -0.00001 0.00000 -0.00004 -0.00004 0.00025 D10 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D14 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D15 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D16 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D17 -1.01868 -0.00322 0.00000 -0.01795 -0.01834 -1.03701 D18 1.01869 0.00321 0.00000 0.01793 0.01832 1.03701 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.12284 -0.00321 0.00000 -0.01793 -0.01832 2.10452 D21 -2.12298 0.00322 0.00000 0.01795 0.01834 -2.10464 D22 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D23 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D24 -3.14137 0.00000 0.00000 -0.00003 -0.00003 -3.14140 D25 3.14145 0.00001 0.00000 0.00003 0.00003 3.14148 D26 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D27 2.16914 0.00107 0.00000 0.00869 0.00917 2.17831 D28 -2.16913 -0.00107 0.00000 -0.00871 -0.00918 -2.17831 D29 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 D30 -0.97238 0.00107 0.00000 0.00869 0.00916 -0.96321 D31 0.97254 -0.00107 0.00000 -0.00871 -0.00919 0.96335 D32 -3.14151 -0.00001 0.00000 -0.00003 -0.00003 -3.14154 D33 0.00018 -0.00001 0.00000 -0.00004 -0.00004 0.00014 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D35 3.14149 0.00000 0.00000 0.00002 0.00002 3.14150 D36 -0.00027 0.00001 0.00000 0.00004 0.00004 -0.00023 D37 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D38 -2.12959 -0.00283 0.00000 -0.00338 -0.00333 -2.13293 D39 2.12999 0.00284 0.00000 0.00339 0.00335 2.13334 D40 0.00009 0.00001 0.00000 0.00004 0.00004 0.00012 D41 3.14128 -0.00001 0.00000 -0.00007 -0.00006 3.14121 D42 -2.16905 0.00424 0.00000 0.00915 0.01018 -2.15887 D43 0.97214 0.00422 0.00000 0.00905 0.01008 0.98222 D44 2.16922 -0.00423 0.00000 -0.00909 -0.01012 2.15910 D45 -0.97278 -0.00424 0.00000 -0.00919 -0.01022 -0.98300 D46 -0.00019 -0.00001 0.00000 -0.00003 -0.00003 -0.00022 D47 -3.14141 0.00002 0.00000 0.00009 0.00010 -3.14132 Item Value Threshold Converged? Maximum Force 0.201675 0.000450 NO RMS Force 0.024108 0.000300 NO Maximum Displacement 0.159800 0.001800 NO RMS Displacement 0.043247 0.001200 NO Predicted change in Energy=-4.765646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477731 -1.772115 0.019299 2 6 0 -4.096004 -1.752958 0.019271 3 6 0 -3.386442 -0.528682 0.019294 4 6 0 -4.134062 0.657547 0.019657 5 6 0 -5.538765 0.648299 0.019803 6 6 0 -6.205876 -0.564513 0.019540 7 1 0 -1.521931 -1.081016 0.899955 8 1 0 -6.023372 -2.721678 0.019218 9 1 0 -3.525233 -2.688247 0.019046 10 6 0 -1.872006 -0.554204 0.019007 11 6 0 -3.411877 1.994136 0.019803 12 1 0 -6.096311 1.590912 0.019906 13 1 0 -7.300579 -0.602470 0.019645 14 1 0 -3.811654 2.534886 -0.855372 15 1 0 -1.522269 -1.080794 -0.862208 16 1 0 -3.811352 2.534552 0.895320 17 16 0 -1.786268 2.186492 0.019595 18 8 0 -1.187660 0.742725 0.019047 19 8 0 -1.054821 3.419260 0.019286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.433026 1.415037 0.000000 4 C 2.776455 2.410805 1.402168 0.000000 5 C 2.421184 2.801357 2.453116 1.404733 0.000000 6 C 1.410141 2.421562 2.819662 2.405378 1.384179 7 H 4.111147 2.802313 2.134722 3.258950 4.460959 8 H 1.095168 2.157120 3.429669 3.871518 3.404643 9 H 2.156744 1.095693 2.164020 3.400737 3.897031 10 C 3.805859 2.526495 1.514651 2.566172 3.858904 11 C 4.295626 3.809035 2.522947 1.519218 2.516929 12 H 3.419444 3.896498 3.440359 2.172922 1.095160 13 H 2.165836 3.404839 3.914833 3.408002 2.160652 14 H 4.700119 4.385369 3.214234 2.096193 2.703341 15 H 4.111041 2.802306 2.134717 3.258984 4.460936 16 H 4.700171 4.385343 3.214245 2.096205 2.703411 17 S 5.412714 4.566634 3.151623 2.801752 4.055523 18 O 4.972839 3.832349 2.539905 2.947633 4.352129 19 O 6.820008 6.000053 4.585052 4.136277 5.271051 6 7 8 9 10 6 C 0.000000 7 H 4.793876 0.000000 8 H 2.164872 4.871390 0.000000 9 H 3.419955 2.715219 2.498362 0.000000 10 C 4.333883 1.084505 4.683138 2.699500 0.000000 11 C 3.788551 3.715255 5.390623 4.683756 2.977456 12 H 2.158208 5.370161 4.313207 4.992158 4.737751 13 H 1.095361 5.864872 2.474328 4.313201 5.428788 14 H 4.012985 4.625878 5.769582 5.303562 3.750901 15 H 4.793767 1.762163 4.871277 2.715213 1.084506 16 H 4.013096 4.279462 5.769622 5.303522 3.750920 17 S 5.205859 3.394336 6.484072 5.175624 2.742037 18 O 5.185688 2.052746 5.948630 4.151604 1.466409 19 O 6.511821 4.609366 7.899216 6.588215 4.056625 11 12 13 14 15 11 C 0.000000 12 H 2.714549 0.000000 13 H 4.675936 2.502237 0.000000 14 H 1.103705 2.622376 4.772972 0.000000 15 H 3.715341 5.370103 5.864753 4.279541 0.000000 16 H 1.103703 2.622564 4.773094 1.750693 4.625963 17 S 1.636950 4.350998 6.179478 2.233637 3.394470 18 O 2.552091 4.981393 6.259180 3.295724 2.052753 19 O 2.754394 5.362786 7.428581 3.024446 4.609341 16 17 18 19 16 H 0.000000 17 S 2.233608 0.000000 18 O 3.295794 1.562944 0.000000 19 O 3.024667 1.433433 2.679829 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.270353 0.316394 -0.000080 2 6 0 2.222478 1.217224 0.000096 3 6 0 0.879981 0.769975 0.000029 4 6 0 0.654402 -0.613929 0.000090 5 6 0 1.712927 -1.537401 0.000027 6 6 0 3.016027 -1.070623 -0.000142 7 1 0 -0.151064 2.418541 0.881058 8 1 0 4.308086 0.666401 -0.000091 9 1 0 2.414344 2.295988 0.000106 10 6 0 -0.237726 1.792178 -0.000027 11 6 0 -0.771944 -1.136961 0.000130 12 1 0 1.506302 -2.612893 -0.000104 13 1 0 3.861317 -1.767259 -0.000195 14 1 0 -0.830600 -1.806689 -0.875192 15 1 0 -0.150969 2.418538 -0.881105 16 1 0 -0.830595 -1.806622 0.875500 17 16 0 -2.117252 -0.204357 0.000134 18 8 0 -1.609453 1.273795 -0.000093 19 8 0 -3.481770 -0.643473 -0.000264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5528230 0.6489644 0.5207424 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 338.4115891794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000875 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.364791827485E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0001 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 -0.011429839 0.000767930 0.000011295 2 6 0.015333751 0.000858933 -0.000022072 3 6 -0.002948654 0.004641371 0.000014206 4 6 0.027942521 0.009698668 -0.000007202 5 6 -0.000148083 0.004430631 -0.000017643 6 6 -0.004861814 -0.009452167 0.000012378 7 1 0.006382926 -0.002007817 0.009759579 8 1 0.002140162 0.002390074 -0.000002236 9 1 -0.002477805 0.001624501 0.000004290 10 6 -0.006562429 0.009962613 -0.000009378 11 6 -0.114465164 -0.013589137 -0.000010556 12 1 0.001824698 -0.003235844 0.000007293 13 1 0.003187309 0.000770906 -0.000004406 14 1 -0.006989057 0.007990257 -0.007839024 15 1 0.006377506 -0.002007933 -0.009761983 16 1 -0.006980700 0.007985494 0.007846788 17 16 0.130631230 0.040313314 0.000051222 18 8 -0.012854023 -0.057511354 -0.000010099 19 8 -0.024102534 -0.003630440 -0.000022449 ------------------------------------------------------------------- Cartesian Forces: Max 0.130631230 RMS 0.025908919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103714682 RMS 0.012993846 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.24D-02 DEPred=-4.77D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0934D-01 Trust test= 1.10D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00618 0.01072 0.01464 0.01516 0.02021 Eigenvalues --- 0.02086 0.02154 0.02214 0.02276 0.02322 Eigenvalues --- 0.02687 0.03841 0.04264 0.04982 0.07173 Eigenvalues --- 0.07306 0.12071 0.12637 0.12657 0.13135 Eigenvalues --- 0.15979 0.16000 0.16000 0.16000 0.20050 Eigenvalues --- 0.22001 0.22601 0.23810 0.24251 0.24612 Eigenvalues --- 0.25018 0.29016 0.29101 0.31638 0.33634 Eigenvalues --- 0.33650 0.33677 0.33685 0.36939 0.37230 Eigenvalues --- 0.37230 0.39045 0.39764 0.41169 0.44040 Eigenvalues --- 0.45430 0.48827 0.50162 0.54821 0.66290 Eigenvalues --- 1.00438 RFO step: Lambda=-1.93227879D-02 EMin= 6.17930431D-03 Quartic linear search produced a step of 1.62380. Iteration 1 RMS(Cart)= 0.07227999 RMS(Int)= 0.01302321 Iteration 2 RMS(Cart)= 0.01184350 RMS(Int)= 0.00186918 Iteration 3 RMS(Cart)= 0.00014435 RMS(Int)= 0.00186695 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00186695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00596 0.02780 -0.00477 0.02263 2.63397 R2 2.66478 -0.00629 -0.01806 -0.01210 -0.03057 2.63421 R3 2.06957 -0.00314 -0.01481 -0.00486 -0.01967 2.04990 R4 2.67403 -0.00375 -0.02140 0.00131 -0.02009 2.65394 R5 2.07056 -0.00268 -0.01423 -0.00221 -0.01644 2.05412 R6 2.64971 0.00494 0.02673 -0.02114 0.00778 2.65750 R7 2.86228 -0.00478 -0.04710 -0.01495 -0.06259 2.79969 R8 2.65456 0.00337 0.03264 -0.02149 0.01154 2.66610 R9 2.87091 -0.01215 -0.03308 -0.04688 -0.07731 2.79360 R10 2.61572 0.00537 0.03326 -0.01165 0.02161 2.63733 R11 2.06955 -0.00371 -0.01549 -0.00826 -0.02375 2.04581 R12 2.06993 -0.00321 -0.01409 -0.00627 -0.02036 2.04957 R13 2.04942 0.01096 0.04451 0.01852 0.06303 2.11245 R14 2.04942 0.01096 0.04451 0.01852 0.06303 2.11245 R15 2.77111 -0.02058 -0.10137 -0.04288 -0.14686 2.62425 R16 2.08570 0.01266 0.10342 -0.04227 0.06115 2.14685 R17 2.08570 0.01266 0.10342 -0.04227 0.06115 2.14684 R18 3.09339 0.10371 0.32818 0.00161 0.33067 3.42405 R19 2.95354 0.03643 0.10109 0.02022 0.11910 3.07264 R20 2.70880 -0.01542 -0.02015 -0.01452 -0.03467 2.67413 A1 2.09953 -0.00113 -0.00232 -0.01343 -0.01611 2.08342 A2 2.10621 -0.00013 0.00083 -0.00289 -0.00188 2.10433 A3 2.07744 0.00125 0.00149 0.01631 0.01798 2.09543 A4 2.10993 0.00207 0.01077 -0.00390 0.00693 2.11686 A5 2.10486 -0.00235 -0.00803 -0.01392 -0.02199 2.08288 A6 2.06840 0.00028 -0.00274 0.01782 0.01505 2.08345 A7 2.05396 0.00244 0.01494 0.02179 0.03708 2.09105 A8 2.07921 -0.01494 -0.07284 -0.01641 -0.09024 1.98897 A9 2.15001 0.01250 0.05791 -0.00539 0.05316 2.20317 A10 2.12658 -0.00688 -0.03380 -0.02983 -0.06461 2.06196 A11 2.08385 0.01454 0.06449 0.05614 0.12457 2.20841 A12 2.07276 -0.00766 -0.03070 -0.02630 -0.05995 2.01281 A13 2.08026 0.00438 0.01760 0.02445 0.04292 2.12318 A14 2.09835 -0.00211 -0.00861 -0.01129 -0.02035 2.07801 A15 2.10457 -0.00227 -0.00898 -0.01316 -0.02258 2.08199 A16 2.09611 -0.00089 -0.00718 0.00092 -0.00622 2.08989 A17 2.07874 0.00113 0.00284 0.01039 0.01320 2.09194 A18 2.10834 -0.00024 0.00435 -0.01131 -0.00699 2.10135 A19 1.90793 0.00306 0.03745 0.02824 0.06254 1.97047 A20 1.90792 0.00306 0.03744 0.02825 0.06250 1.97042 A21 2.03948 0.00014 -0.03029 -0.03790 -0.07145 1.96803 A22 1.89661 0.00047 0.01474 0.02240 0.03058 1.92719 A23 1.85350 -0.00350 -0.02906 -0.01970 -0.04627 1.80723 A24 1.85351 -0.00350 -0.02904 -0.01962 -0.04615 1.80736 A25 1.83256 0.00784 0.00914 0.04829 0.05864 1.89120 A26 1.83258 0.00784 0.00917 0.04831 0.05862 1.89119 A27 2.18396 -0.02662 -0.14163 -0.04570 -0.18001 2.00395 A28 1.83176 -0.00476 -0.03338 -0.01278 -0.05082 1.78094 A29 1.87762 0.00894 0.08231 -0.01672 0.06373 1.94135 A30 1.87758 0.00893 0.08225 -0.01685 0.06358 1.94116 A31 1.84606 -0.00999 -0.00945 -0.00807 -0.01914 1.82692 A32 2.22408 -0.02057 -0.07931 -0.14079 -0.21929 2.00480 A33 2.21304 0.03056 0.08876 0.14886 0.23843 2.45147 A34 2.26302 0.00944 0.05897 0.04092 0.09288 2.35589 D1 -0.00016 0.00000 0.00006 0.00022 0.00028 0.00012 D2 -3.14155 0.00000 -0.00002 -0.00005 -0.00008 3.14156 D3 3.14153 0.00000 0.00003 0.00010 0.00013 -3.14153 D4 0.00013 0.00000 -0.00004 -0.00017 -0.00022 -0.00009 D5 -0.00004 0.00000 0.00001 0.00005 0.00006 0.00001 D6 -3.14150 0.00000 -0.00003 -0.00013 -0.00016 3.14152 D7 3.14146 0.00000 0.00004 0.00016 0.00020 -3.14152 D8 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D9 0.00025 -0.00001 -0.00007 -0.00030 -0.00038 -0.00013 D10 -3.14140 0.00000 -0.00004 -0.00016 -0.00021 3.14157 D11 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D12 0.00000 0.00000 0.00003 0.00011 0.00014 0.00014 D13 -0.00016 0.00000 0.00002 0.00012 0.00015 0.00000 D14 3.14151 0.00000 0.00001 0.00009 0.00010 -3.14157 D15 3.14150 0.00000 0.00000 -0.00003 -0.00003 3.14147 D16 -0.00002 0.00000 -0.00001 -0.00006 -0.00008 -0.00010 D17 -1.03701 -0.00210 -0.02977 -0.03038 -0.06366 -1.10067 D18 1.03701 0.00210 0.02974 0.03033 0.06361 1.10062 D19 -3.14159 0.00000 0.00000 0.00003 0.00004 -3.14155 D20 2.10452 -0.00210 -0.02974 -0.03023 -0.06348 2.04103 D21 -2.10464 0.00210 0.02978 0.03048 0.06378 -2.04086 D22 -0.00006 0.00000 0.00003 0.00018 0.00021 0.00015 D23 -0.00004 0.00000 0.00004 0.00014 0.00017 0.00014 D24 -3.14140 0.00000 -0.00004 -0.00017 -0.00022 3.14157 D25 3.14148 0.00000 0.00006 0.00017 0.00022 -3.14148 D26 0.00012 0.00000 -0.00003 -0.00013 -0.00016 -0.00005 D27 2.17831 -0.00040 0.01489 -0.01174 0.00336 2.18167 D28 -2.17831 0.00039 -0.01491 0.01137 -0.00370 -2.18201 D29 -0.00002 -0.00001 -0.00004 -0.00026 -0.00028 -0.00030 D30 -0.96321 -0.00040 0.01488 -0.01177 0.00332 -0.95990 D31 0.96335 0.00039 -0.01492 0.01134 -0.00375 0.95960 D32 -3.14154 -0.00001 -0.00005 -0.00029 -0.00033 3.14132 D33 0.00014 0.00000 -0.00006 -0.00022 -0.00028 -0.00014 D34 -3.14159 0.00000 -0.00002 -0.00004 -0.00006 3.14154 D35 3.14150 0.00000 0.00003 0.00008 0.00011 -3.14157 D36 -0.00023 0.00001 0.00007 0.00027 0.00033 0.00010 D37 0.00021 0.00000 0.00001 0.00002 0.00009 0.00030 D38 -2.13293 -0.00134 -0.00541 0.00375 -0.00224 -2.13516 D39 2.13334 0.00135 0.00544 -0.00363 0.00244 2.13578 D40 0.00012 0.00001 0.00006 0.00039 0.00041 0.00053 D41 3.14121 -0.00001 -0.00010 -0.00055 -0.00053 3.14068 D42 -2.15887 0.00151 0.01653 -0.01499 0.00394 -2.15493 D43 0.98222 0.00149 0.01637 -0.01593 0.00300 0.98522 D44 2.15910 -0.00150 -0.01644 0.01568 -0.00326 2.15583 D45 -0.98300 -0.00152 -0.01660 0.01474 -0.00420 -0.98720 D46 -0.00022 -0.00001 -0.00005 -0.00028 -0.00039 -0.00061 D47 -3.14132 0.00003 0.00016 0.00076 0.00117 -3.14015 Item Value Threshold Converged? Maximum Force 0.103715 0.000450 NO RMS Force 0.012994 0.000300 NO Maximum Displacement 0.325928 0.001800 NO RMS Displacement 0.075912 0.001200 NO Predicted change in Energy=-2.356095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.456161 -1.760129 0.019365 2 6 0 -4.062856 -1.721644 0.019105 3 6 0 -3.366927 -0.501792 0.019288 4 6 0 -4.080398 0.710066 0.019589 5 6 0 -5.490056 0.652335 0.019695 6 6 0 -6.173138 -0.564687 0.019671 7 1 0 -1.506578 -1.158007 0.936834 8 1 0 -5.981853 -2.708999 0.019280 9 1 0 -3.504278 -2.654137 0.018900 10 6 0 -1.892839 -0.650100 0.018989 11 6 0 -3.503246 2.071056 0.019784 12 1 0 -6.054198 1.576323 0.019950 13 1 0 -7.257525 -0.585399 0.019807 14 1 0 -3.933032 2.642086 -0.863309 15 1 0 -1.506964 -1.157602 -0.899244 16 1 0 -3.933129 2.641863 0.902968 17 16 0 -1.692247 2.129164 0.020098 18 8 0 -1.230110 0.570251 0.019226 19 8 0 -1.138677 3.431482 0.019118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393836 0.000000 3 C 2.438915 1.404405 0.000000 4 C 2.827471 2.431773 1.406287 0.000000 5 C 2.412702 2.769959 2.416545 1.410841 0.000000 6 C 1.393966 2.406624 2.806916 2.450420 1.395615 7 H 4.099208 2.773891 2.175639 3.309922 4.470635 8 H 1.084760 2.158105 3.421928 3.912229 3.397121 9 H 2.146880 1.086993 2.156723 3.413177 3.856951 10 C 3.732215 2.420161 1.481530 2.575939 3.825743 11 C 4.300216 3.833762 2.576457 1.478308 2.441349 12 H 3.389625 3.852535 3.397056 2.155525 1.082594 13 H 2.150559 3.390717 3.891496 3.431089 2.157761 14 H 4.741154 4.453947 3.314125 2.129302 2.676403 15 H 4.099151 2.773823 2.175603 3.309833 4.470497 16 H 4.741088 4.454013 3.314219 2.129292 2.676269 17 S 5.412360 4.522002 3.118731 2.777967 4.074847 18 O 4.825990 3.643794 2.390662 2.853715 4.260737 19 O 6.752295 5.924991 4.520591 4.007470 5.163154 6 7 8 9 10 6 C 0.000000 7 H 4.792703 0.000000 8 H 2.152827 4.824475 0.000000 9 H 3.389486 2.659288 2.478182 0.000000 10 C 4.281151 1.117858 4.578111 2.571556 0.000000 11 C 3.751728 3.905702 5.384460 4.725193 3.161977 12 H 2.144310 5.384987 4.285932 4.939522 4.719520 13 H 1.084585 5.851684 2.477300 4.285620 5.365076 14 H 4.010128 4.854781 5.797477 5.386288 3.972320 15 H 4.792613 1.836078 4.824432 2.659299 1.117859 16 H 4.009965 4.508692 5.797404 5.386381 3.972558 17 S 5.228309 3.417655 6.465952 5.115019 2.786493 18 O 5.071648 1.976187 5.773434 3.945696 1.388692 19 O 6.427687 4.694780 7.820604 6.529228 4.150671 11 12 13 14 15 11 C 0.000000 12 H 2.598484 0.000000 13 H 4.599062 2.474073 0.000000 14 H 1.136066 2.532853 4.716865 0.000000 15 H 3.905635 5.384849 5.851583 4.508295 0.000000 16 H 1.136061 2.532594 4.716652 1.766277 4.854912 17 S 1.811931 4.396845 6.192025 2.462643 3.417945 18 O 2.723887 4.927881 6.137203 3.518118 1.976287 19 O 2.727993 5.253947 7.319538 3.034838 4.694541 16 17 18 19 16 H 0.000000 17 S 2.462493 0.000000 18 O 3.518364 1.625971 0.000000 19 O 3.035399 1.415088 2.862691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.245091 0.289852 0.000019 2 6 0 2.179038 1.187799 -0.000087 3 6 0 0.848027 0.739731 -0.000038 4 6 0 0.574808 -0.639759 -0.000031 5 6 0 1.665874 -1.534211 -0.000078 6 6 0 2.985409 -1.079712 0.000033 7 1 0 -0.104778 2.466889 0.917838 8 1 0 4.268747 0.648788 0.000040 9 1 0 2.382118 2.255653 -0.000064 10 6 0 -0.154116 1.830896 -0.000141 11 6 0 -0.761376 -1.272221 -0.000008 12 1 0 1.472606 -2.599414 -0.000049 13 1 0 3.808957 -1.785470 0.000048 14 1 0 -0.820197 -1.984308 -0.883251 15 1 0 -0.104703 2.466711 -0.918241 16 1 0 -0.820030 -1.984572 0.883027 17 16 0 -2.152396 -0.111119 0.000504 18 8 0 -1.460667 1.360374 -0.000041 19 8 0 -3.431948 -0.715452 -0.000639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4235348 0.6658236 0.5258797 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 338.2640875608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000004 0.000001 0.005588 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.309763474787E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002877531 -0.002651495 -0.000006381 2 6 -0.006580929 -0.002612159 0.000016922 3 6 -0.012907106 -0.004009370 -0.000008755 4 6 -0.002422066 -0.007055604 -0.000005380 5 6 -0.002668425 -0.004817719 0.000016524 6 6 0.000570493 0.005545728 -0.000009123 7 1 -0.003577706 -0.003858860 -0.003076047 8 1 -0.000290472 -0.001922526 0.000000973 9 1 0.000482932 -0.001900029 -0.000004437 10 6 0.008074327 -0.010717367 -0.000038320 11 6 -0.022813389 0.013716298 -0.000041071 12 1 -0.002654438 0.002572353 -0.000003185 13 1 -0.002215508 0.000870663 0.000002343 14 1 0.009355399 -0.004241978 0.008725042 15 1 -0.003577996 -0.003862158 0.003078143 16 1 0.009363093 -0.004236032 -0.008721353 17 16 0.033463556 -0.011804844 0.000137252 18 8 0.008097673 0.031090706 0.000007581 19 8 -0.012576969 0.009894393 -0.000070728 ------------------------------------------------------------------- Cartesian Forces: Max 0.033463556 RMS 0.008651039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031802558 RMS 0.005825118 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.46D-02 DEPred=-2.36D-02 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 8.4853D-01 1.9305D+00 Trust test= 1.47D+00 RLast= 6.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.01094 0.01445 0.01556 0.02020 Eigenvalues --- 0.02085 0.02148 0.02217 0.02275 0.02321 Eigenvalues --- 0.02588 0.03781 0.04639 0.05652 0.06860 Eigenvalues --- 0.07408 0.11263 0.11805 0.12023 0.12378 Eigenvalues --- 0.13743 0.16000 0.16000 0.16003 0.16114 Eigenvalues --- 0.22001 0.22580 0.23782 0.24287 0.24704 Eigenvalues --- 0.25023 0.29071 0.29705 0.33554 0.33649 Eigenvalues --- 0.33674 0.33685 0.34702 0.36893 0.37230 Eigenvalues --- 0.37230 0.39556 0.40210 0.41653 0.44277 Eigenvalues --- 0.45302 0.48805 0.50182 0.51277 0.66270 Eigenvalues --- 1.00599 RFO step: Lambda=-1.08473041D-02 EMin= 6.29451587D-03 Quartic linear search produced a step of -0.04003. Iteration 1 RMS(Cart)= 0.03366206 RMS(Int)= 0.00148485 Iteration 2 RMS(Cart)= 0.00139535 RMS(Int)= 0.00019632 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00019632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63397 -0.00002 -0.00091 0.00459 0.00370 2.63767 R2 2.63421 0.00519 0.00122 0.00681 0.00806 2.64227 R3 2.04990 0.00182 0.00079 0.00180 0.00259 2.05249 R4 2.65394 0.00698 0.00080 0.01170 0.01250 2.66644 R5 2.05412 0.00188 0.00066 0.00233 0.00299 2.05711 R6 2.65750 -0.00036 -0.00031 0.00173 0.00130 2.65880 R7 2.79969 0.01710 0.00251 0.04209 0.04457 2.84426 R8 2.66610 0.00442 -0.00046 0.01233 0.01185 2.67796 R9 2.79360 0.00996 0.00309 0.02110 0.02410 2.81770 R10 2.63733 -0.00211 -0.00087 0.00082 -0.00004 2.63729 R11 2.04581 0.00358 0.00095 0.00615 0.00710 2.05291 R12 2.04957 0.00220 0.00082 0.00282 0.00363 2.05320 R13 2.11245 -0.00201 -0.00252 0.00498 0.00246 2.11490 R14 2.11245 -0.00201 -0.00252 0.00498 0.00246 2.11490 R15 2.62425 0.03180 0.00588 0.06655 0.07253 2.69677 R16 2.14685 -0.01245 -0.00245 -0.01654 -0.01899 2.12786 R17 2.14684 -0.01245 -0.00245 -0.01654 -0.01899 2.12786 R18 3.42405 0.01193 -0.01324 0.07592 0.06269 3.48674 R19 3.07264 -0.00659 -0.00477 0.01074 0.00608 3.07872 R20 2.67413 0.00419 0.00139 -0.00118 0.00021 2.67434 A1 2.08342 -0.00018 0.00064 -0.00242 -0.00177 2.08165 A2 2.10433 -0.00060 0.00008 -0.00366 -0.00359 2.10075 A3 2.09543 0.00079 -0.00072 0.00608 0.00536 2.10078 A4 2.11686 0.00001 -0.00028 0.00153 0.00124 2.11809 A5 2.08288 -0.00058 0.00088 -0.00603 -0.00514 2.07774 A6 2.08345 0.00057 -0.00060 0.00450 0.00390 2.08735 A7 2.09105 -0.00114 -0.00148 0.00225 0.00079 2.09183 A8 1.98897 0.00741 0.00361 0.01442 0.01814 2.00711 A9 2.20317 -0.00627 -0.00213 -0.01667 -0.01893 2.18424 A10 2.06196 0.00069 0.00259 -0.00704 -0.00441 2.05755 A11 2.20841 -0.00212 -0.00499 0.00888 0.00369 2.21210 A12 2.01281 0.00143 0.00240 -0.00184 0.00072 2.01353 A13 2.12318 0.00042 -0.00172 0.00646 0.00470 2.12788 A14 2.07801 0.00073 0.00081 0.00217 0.00301 2.08102 A15 2.08199 -0.00116 0.00090 -0.00863 -0.00771 2.07429 A16 2.08989 0.00020 0.00025 -0.00078 -0.00054 2.08935 A17 2.09194 0.00084 -0.00053 0.00652 0.00599 2.09793 A18 2.10135 -0.00103 0.00028 -0.00574 -0.00545 2.09590 A19 1.97047 -0.00413 -0.00250 -0.01970 -0.02275 1.94772 A20 1.97042 -0.00414 -0.00250 -0.01971 -0.02278 1.94764 A21 1.96803 0.00526 0.00286 0.01547 0.01841 1.98644 A22 1.92719 -0.00071 -0.00122 -0.02425 -0.02644 1.90075 A23 1.80723 0.00244 0.00185 0.02787 0.02975 1.83698 A24 1.80736 0.00245 0.00185 0.02795 0.02982 1.83718 A25 1.89120 0.00036 -0.00235 0.02181 0.01961 1.91081 A26 1.89119 0.00037 -0.00235 0.02187 0.01962 1.91081 A27 2.00395 0.01027 0.00721 0.01309 0.02019 2.02414 A28 1.78094 0.00229 0.00203 0.00271 0.00396 1.78490 A29 1.94135 -0.00701 -0.00255 -0.02934 -0.03220 1.90915 A30 1.94116 -0.00703 -0.00255 -0.02949 -0.03232 1.90884 A31 1.82692 -0.00376 0.00077 -0.01705 -0.01617 1.81074 A32 2.00480 -0.01877 0.00878 -0.09700 -0.08828 1.91652 A33 2.45147 0.02253 -0.00954 0.11405 0.10445 2.55592 A34 2.35589 -0.00338 -0.00372 -0.00371 -0.00719 2.34870 D1 0.00012 0.00000 -0.00001 -0.00005 -0.00006 0.00006 D2 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D3 -3.14153 0.00000 -0.00001 -0.00004 -0.00005 -3.14158 D4 -0.00009 0.00000 0.00001 0.00007 0.00007 -0.00002 D5 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D6 3.14152 0.00000 0.00001 0.00002 0.00002 3.14155 D7 -3.14152 0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00013 0.00000 0.00002 0.00008 0.00009 -0.00003 D10 3.14157 0.00001 0.00001 0.00010 0.00011 -3.14151 D11 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D12 0.00014 0.00000 -0.00001 -0.00001 -0.00002 0.00012 D13 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 D14 -3.14157 0.00000 0.00000 0.00001 0.00000 -3.14157 D15 3.14147 0.00000 0.00000 -0.00006 -0.00005 3.14142 D16 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D17 -1.10067 0.00392 0.00255 0.03304 0.03520 -1.06547 D18 1.10062 -0.00392 -0.00255 -0.03287 -0.03502 1.06560 D19 -3.14155 0.00000 0.00000 0.00014 0.00012 -3.14144 D20 2.04103 0.00393 0.00254 0.03306 0.03521 2.07625 D21 -2.04086 -0.00392 -0.00255 -0.03285 -0.03501 -2.07587 D22 0.00015 0.00000 -0.00001 0.00016 0.00013 0.00028 D23 0.00014 0.00000 -0.00001 -0.00004 -0.00005 0.00009 D24 3.14157 0.00000 0.00001 0.00005 0.00005 -3.14157 D25 -3.14148 0.00000 -0.00001 -0.00008 -0.00008 -3.14156 D26 -0.00005 0.00000 0.00001 0.00000 0.00002 -0.00003 D27 2.18167 -0.00150 -0.00013 -0.01219 -0.01229 2.16939 D28 -2.18201 0.00149 0.00015 0.01163 0.01178 -2.17023 D29 -0.00030 -0.00001 0.00001 -0.00036 -0.00033 -0.00063 D30 -0.95990 -0.00150 -0.00013 -0.01214 -0.01225 -0.97215 D31 0.95960 0.00149 0.00015 0.01168 0.01182 0.97142 D32 3.14132 -0.00001 0.00001 -0.00031 -0.00029 3.14102 D33 -0.00014 0.00000 0.00001 0.00007 0.00008 -0.00006 D34 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D35 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D36 0.00010 0.00000 -0.00001 -0.00006 -0.00007 0.00004 D37 0.00030 0.00001 0.00000 0.00016 0.00018 0.00048 D38 -2.13516 0.00055 0.00009 -0.00250 -0.00243 -2.13760 D39 2.13578 -0.00053 -0.00010 0.00286 0.00281 2.13859 D40 0.00053 0.00002 -0.00002 0.00050 0.00048 0.00101 D41 3.14068 -0.00001 0.00002 -0.00063 -0.00050 3.14018 D42 -2.15493 -0.00270 -0.00016 -0.01513 -0.01493 -2.16986 D43 0.98522 -0.00274 -0.00012 -0.01625 -0.01591 0.96931 D44 2.15583 0.00273 0.00013 0.01609 0.01580 2.17163 D45 -0.98720 0.00270 0.00017 0.01496 0.01481 -0.97239 D46 -0.00061 -0.00002 0.00002 -0.00045 -0.00045 -0.00106 D47 -3.14015 0.00010 -0.00005 0.00152 0.00162 -3.13853 Item Value Threshold Converged? Maximum Force 0.031803 0.000450 NO RMS Force 0.005825 0.000300 NO Maximum Displacement 0.177801 0.001800 NO RMS Displacement 0.033417 0.001200 NO Predicted change in Energy=-5.747305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474230 -1.770650 0.019364 2 6 0 -4.078785 -1.739355 0.019159 3 6 0 -3.371716 -0.518277 0.019314 4 6 0 -4.076771 0.699292 0.019642 5 6 0 -5.492855 0.645274 0.019756 6 6 0 -6.185036 -0.566574 0.019658 7 1 0 -1.506537 -1.189827 0.929259 8 1 0 -6.002111 -2.719871 0.019256 9 1 0 -3.529071 -2.678936 0.018905 10 6 0 -1.872496 -0.651393 0.018940 11 6 0 -3.489807 2.069963 0.019813 12 1 0 -6.059147 1.572351 0.019984 13 1 0 -7.271523 -0.573250 0.019776 14 1 0 -3.891971 2.650798 -0.857002 15 1 0 -1.507026 -1.189255 -0.891913 16 1 0 -3.892399 2.650765 0.896451 17 16 0 -1.646896 2.159865 0.020611 18 8 0 -1.183069 0.598096 0.019311 19 8 0 -1.232766 3.513114 0.018827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395796 0.000000 3 C 2.447244 1.411020 0.000000 4 C 2.837870 2.438647 1.406975 0.000000 5 C 2.415996 2.772372 2.419314 1.417113 0.000000 6 C 1.398229 2.410749 2.813735 2.459105 1.395596 7 H 4.111916 2.783293 2.181254 3.316967 4.481686 8 H 1.086130 2.158841 3.430160 3.923979 3.403460 9 H 2.146772 1.088577 2.166381 3.422338 3.860935 10 C 3.771634 2.459953 1.505117 2.585184 3.845561 11 C 4.322990 3.854581 2.590933 1.491062 2.458035 12 H 3.393786 3.858656 3.404851 2.166113 1.086352 13 H 2.159636 3.399026 3.900195 3.438866 2.156029 14 H 4.777109 4.480625 3.328909 2.147332 2.711764 15 H 4.111831 2.783272 2.181195 3.316795 4.481458 16 H 4.777069 4.480796 3.329160 2.147332 2.711466 17 S 5.486113 4.595432 3.185506 2.835060 4.133447 18 O 4.901532 3.721403 2.456921 2.895471 4.310044 19 O 6.775558 5.973964 4.563685 4.000745 5.135452 6 7 8 9 10 6 C 0.000000 7 H 4.806680 0.000000 8 H 2.161054 4.835217 0.000000 9 H 3.393557 2.671485 2.473379 0.000000 10 C 4.313374 1.119159 4.618692 2.618238 0.000000 11 C 3.770356 3.922586 5.408713 4.749061 3.165671 12 H 2.142626 5.402098 4.292602 4.947194 4.740578 13 H 1.086507 5.868763 2.493871 4.294166 5.399592 14 H 4.046994 4.861216 5.836489 5.413407 3.968629 15 H 4.806503 1.821172 4.835163 2.671592 1.119159 16 H 4.046754 4.521455 5.836445 5.413669 3.969166 17 S 5.294165 3.473582 6.540621 5.191973 2.820296 18 O 5.135769 2.032069 5.850817 4.030218 1.427071 19 O 6.416294 4.798071 7.848360 6.604127 4.213356 11 12 13 14 15 11 C 0.000000 12 H 2.617083 0.000000 13 H 4.613886 2.464439 0.000000 14 H 1.126015 2.574646 4.752325 0.000000 15 H 3.922393 5.401835 5.868565 4.520530 0.000000 16 H 1.126013 2.574095 4.751979 1.753453 4.861481 17 S 1.845103 4.451194 6.253506 2.459996 3.474028 18 O 2.736317 4.972455 6.200106 3.509937 2.032215 19 O 2.678978 5.201972 7.291430 2.929512 4.797598 16 17 18 19 16 H 0.000000 17 S 2.459748 0.000000 18 O 3.510455 1.629190 0.000000 19 O 2.930447 1.415200 2.915442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.277097 0.261942 0.000012 2 6 0 2.222356 1.176145 -0.000075 3 6 0 0.878318 0.746567 -0.000078 4 6 0 0.582710 -0.629003 -0.000032 5 6 0 1.668004 -1.540238 -0.000033 6 6 0 2.994813 -1.107496 0.000027 7 1 0 -0.052309 2.496790 0.910152 8 1 0 4.305778 0.610504 0.000029 9 1 0 2.446300 2.241438 -0.000111 10 6 0 -0.142855 1.852273 -0.000296 11 6 0 -0.772846 -1.250078 -0.000056 12 1 0 1.464740 -2.607404 -0.000022 13 1 0 3.804146 -1.832395 0.000050 14 1 0 -0.865056 -1.950333 -0.877012 15 1 0 -0.052229 2.496390 -0.911019 16 1 0 -0.864815 -1.950934 0.876442 17 16 0 -2.198429 -0.078706 0.000889 18 8 0 -1.492909 1.389797 -0.000090 19 8 0 -3.414250 -0.802975 -0.001103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3782363 0.6545307 0.5166500 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 336.6861592427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 0.000002 0.001597 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.382311670725E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9989 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 0.004710103 0.000579076 -0.000003032 2 6 -0.003648440 0.002329815 0.000007707 3 6 0.000905583 -0.000893402 -0.000006988 4 6 -0.002514170 -0.001444371 -0.000004390 5 6 0.000993680 -0.003218032 0.000008945 6 6 0.003065364 0.004037685 -0.000002982 7 1 -0.002136176 0.002789993 -0.004320138 8 1 -0.000226994 -0.000685903 0.000000720 9 1 0.000641178 -0.000245311 -0.000000830 10 6 0.000392251 0.003228979 -0.000052107 11 6 -0.012063732 0.002938838 -0.000044840 12 1 -0.000651692 0.001387659 -0.000001226 13 1 -0.000944535 0.000105366 0.000000689 14 1 0.006298061 -0.004458541 0.005723450 15 1 -0.002136076 0.002781600 0.004325091 16 1 0.006305626 -0.004454753 -0.005717936 17 16 0.020472217 -0.021733746 0.000180609 18 8 -0.009521359 0.006791905 0.000014958 19 8 -0.009940890 0.010163144 -0.000107699 ------------------------------------------------------------------- Cartesian Forces: Max 0.021733746 RMS 0.005516099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018215262 RMS 0.003624982 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.25D-03 DEPred=-5.75D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4735D-01 Trust test= 1.26D+00 RLast= 2.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00620 0.01093 0.01428 0.01551 0.02020 Eigenvalues --- 0.02085 0.02147 0.02217 0.02275 0.02321 Eigenvalues --- 0.02607 0.03746 0.04541 0.05491 0.06821 Eigenvalues --- 0.07258 0.08541 0.11895 0.11938 0.12497 Eigenvalues --- 0.12570 0.15994 0.16000 0.16004 0.16060 Eigenvalues --- 0.20057 0.22001 0.22705 0.23872 0.24497 Eigenvalues --- 0.25047 0.29047 0.30068 0.33509 0.33648 Eigenvalues --- 0.33673 0.33685 0.35108 0.37230 0.37230 Eigenvalues --- 0.37523 0.39240 0.40958 0.42746 0.44493 Eigenvalues --- 0.46620 0.48828 0.50385 0.59210 0.67748 Eigenvalues --- 1.00607 RFO step: Lambda=-6.58255907D-03 EMin= 6.20265360D-03 Quartic linear search produced a step of 0.51256. Iteration 1 RMS(Cart)= 0.04228594 RMS(Int)= 0.00364481 Iteration 2 RMS(Cart)= 0.00359481 RMS(Int)= 0.00040420 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00040412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63767 -0.00374 0.00190 -0.00758 -0.00567 2.63200 R2 2.64227 0.00111 0.00413 0.00282 0.00698 2.64925 R3 2.05249 0.00071 0.00133 0.00158 0.00291 2.05539 R4 2.66644 -0.00280 0.00641 -0.01118 -0.00478 2.66166 R5 2.05711 0.00054 0.00153 0.00096 0.00249 2.05961 R6 2.65880 -0.00626 0.00067 -0.01668 -0.01616 2.64264 R7 2.84426 -0.00352 0.02285 -0.01961 0.00323 2.84749 R8 2.67796 -0.00328 0.00608 -0.00618 -0.00011 2.67784 R9 2.81770 -0.00554 0.01235 -0.02802 -0.01579 2.80191 R10 2.63729 -0.00430 -0.00002 -0.00896 -0.00896 2.62833 R11 2.05291 0.00152 0.00364 0.00540 0.00904 2.06194 R12 2.05320 0.00094 0.00186 0.00275 0.00461 2.05781 R13 2.11490 -0.00555 0.00126 -0.01644 -0.01518 2.09972 R14 2.11490 -0.00555 0.00126 -0.01644 -0.01518 2.09972 R15 2.69677 -0.00347 0.03717 -0.02277 0.01452 2.71130 R16 2.12786 -0.00901 -0.00973 -0.02619 -0.03592 2.09194 R17 2.12786 -0.00900 -0.00973 -0.02618 -0.03591 2.09194 R18 3.48674 0.00025 0.03213 0.03993 0.07204 3.55878 R19 3.07872 -0.01363 0.00312 -0.01934 -0.01609 3.06263 R20 2.67434 0.00681 0.00011 0.00784 0.00795 2.68229 A1 2.08165 0.00011 -0.00091 0.00177 0.00086 2.08251 A2 2.10075 -0.00019 -0.00184 -0.00262 -0.00445 2.09630 A3 2.10078 0.00008 0.00274 0.00085 0.00360 2.10438 A4 2.11809 -0.00065 0.00063 -0.00262 -0.00204 2.11606 A5 2.07774 0.00077 -0.00263 0.00440 0.00179 2.07952 A6 2.08735 -0.00012 0.00200 -0.00177 0.00025 2.08760 A7 2.09183 -0.00024 0.00040 -0.00005 0.00038 2.09221 A8 2.00711 0.00242 0.00930 0.00709 0.01654 2.02366 A9 2.18424 -0.00218 -0.00970 -0.00704 -0.01692 2.16732 A10 2.05755 0.00274 -0.00226 0.00913 0.00695 2.06451 A11 2.21210 -0.00416 0.00189 -0.01231 -0.01072 2.20138 A12 2.01353 0.00142 0.00037 0.00318 0.00377 2.01730 A13 2.12788 -0.00164 0.00241 -0.00716 -0.00481 2.12308 A14 2.08102 0.00065 0.00154 0.00254 0.00410 2.08512 A15 2.07429 0.00099 -0.00395 0.00463 0.00070 2.07499 A16 2.08935 -0.00031 -0.00028 -0.00106 -0.00135 2.08801 A17 2.09793 0.00027 0.00307 0.00201 0.00509 2.10302 A18 2.09590 0.00004 -0.00280 -0.00095 -0.00374 2.09216 A19 1.94772 -0.00140 -0.01166 -0.00685 -0.01918 1.92854 A20 1.94764 -0.00141 -0.01168 -0.00683 -0.01929 1.92834 A21 1.98644 0.00498 0.00944 0.02656 0.03605 2.02248 A22 1.90075 0.00066 -0.01355 0.00084 -0.01380 1.88695 A23 1.83698 -0.00145 0.01525 -0.00720 0.00819 1.84517 A24 1.83718 -0.00144 0.01528 -0.00700 0.00834 1.84551 A25 1.91081 0.00014 0.01005 0.01329 0.02383 1.93464 A26 1.91081 0.00014 0.01006 0.01336 0.02354 1.93435 A27 2.02414 0.00520 0.01035 0.01894 0.02938 2.05353 A28 1.78490 0.00198 0.00203 0.02073 0.02051 1.80541 A29 1.90915 -0.00394 -0.01650 -0.03302 -0.05011 1.85904 A30 1.90884 -0.00395 -0.01657 -0.03322 -0.05018 1.85866 A31 1.81074 -0.00306 -0.00829 -0.02192 -0.03012 1.78062 A32 1.91652 -0.01516 -0.04525 -0.10596 -0.15124 1.76527 A33 2.55592 0.01822 0.05354 0.12787 0.18135 2.73727 A34 2.34870 -0.00079 -0.00369 -0.00423 -0.00767 2.34103 D1 0.00006 0.00000 -0.00003 -0.00003 -0.00008 -0.00002 D2 -3.14157 0.00000 0.00003 0.00003 0.00004 -3.14153 D3 -3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14157 D4 -0.00002 0.00000 0.00004 0.00005 0.00008 0.00006 D5 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 D6 3.14155 0.00000 0.00001 0.00001 0.00004 3.14158 D7 -3.14156 0.00000 -0.00002 -0.00004 -0.00007 3.14156 D8 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D9 -0.00003 0.00000 0.00005 0.00007 0.00011 0.00008 D10 -3.14151 0.00000 0.00005 0.00010 0.00011 -3.14140 D11 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D12 0.00012 0.00000 -0.00001 0.00003 -0.00001 0.00011 D13 -0.00004 0.00000 -0.00002 -0.00005 -0.00003 -0.00007 D14 -3.14157 0.00000 0.00000 0.00001 -0.00005 3.14156 D15 3.14142 0.00000 -0.00003 -0.00008 -0.00003 3.14139 D16 -0.00011 0.00000 -0.00001 -0.00002 -0.00005 -0.00016 D17 -1.06547 0.00058 0.01804 0.00457 0.02208 -1.04340 D18 1.06560 -0.00058 -0.01795 -0.00413 -0.02151 1.04409 D19 -3.14144 0.00000 0.00006 0.00035 0.00033 -3.14110 D20 2.07625 0.00058 0.01805 0.00460 0.02207 2.09832 D21 -2.07587 -0.00058 -0.01794 -0.00410 -0.02151 -2.09738 D22 0.00028 0.00000 0.00007 0.00038 0.00033 0.00061 D23 0.00009 0.00000 -0.00002 -0.00001 -0.00007 0.00001 D24 -3.14157 0.00000 0.00003 0.00005 0.00004 -3.14152 D25 -3.14156 0.00000 -0.00004 -0.00006 -0.00006 3.14157 D26 -0.00003 0.00000 0.00001 0.00000 0.00006 0.00003 D27 2.16939 -0.00124 -0.00630 -0.01980 -0.02602 2.14337 D28 -2.17023 0.00124 0.00604 0.01848 0.02478 -2.14545 D29 -0.00063 -0.00001 -0.00017 -0.00077 -0.00080 -0.00143 D30 -0.97215 -0.00124 -0.00628 -0.01975 -0.02604 -0.99818 D31 0.97142 0.00124 0.00606 0.01853 0.02477 0.99619 D32 3.14102 -0.00001 -0.00015 -0.00072 -0.00081 3.14021 D33 -0.00006 0.00000 0.00004 0.00005 0.00011 0.00004 D34 3.14157 0.00000 0.00002 0.00001 0.00004 -3.14158 D35 3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D36 0.00004 0.00000 -0.00004 -0.00005 -0.00008 -0.00004 D37 0.00048 0.00002 0.00009 0.00024 0.00047 0.00095 D38 -2.13760 -0.00024 -0.00125 -0.00224 -0.00372 -2.14132 D39 2.13859 0.00026 0.00144 0.00289 0.00464 2.14322 D40 0.00101 0.00002 0.00024 0.00105 0.00117 0.00218 D41 3.14018 0.00000 -0.00026 -0.00120 -0.00071 3.13947 D42 -2.16986 -0.00084 -0.00765 -0.00381 -0.01070 -2.18056 D43 0.96931 -0.00087 -0.00816 -0.00606 -0.01257 0.95674 D44 2.17163 0.00087 0.00810 0.00582 0.01258 2.18421 D45 -0.97239 0.00085 0.00759 0.00357 0.01070 -0.96168 D46 -0.00106 -0.00002 -0.00023 -0.00088 -0.00109 -0.00215 D47 -3.13853 0.00016 0.00083 0.00389 0.00550 -3.13303 Item Value Threshold Converged? Maximum Force 0.018215 0.000450 NO RMS Force 0.003625 0.000300 NO Maximum Displacement 0.329592 0.001800 NO RMS Displacement 0.042604 0.001200 NO Predicted change in Energy=-4.182261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478799 -1.768082 0.019431 2 6 0 -4.086217 -1.743713 0.019240 3 6 0 -3.376894 -0.526872 0.019287 4 6 0 -4.073704 0.685583 0.019625 5 6 0 -5.490205 0.646042 0.019820 6 6 0 -6.186564 -0.557933 0.019699 7 1 0 -1.525233 -1.191296 0.917928 8 1 0 -6.007878 -2.718396 0.019366 9 1 0 -3.538793 -2.686158 0.018969 10 6 0 -1.874292 -0.639639 0.018798 11 6 0 -3.471020 2.040274 0.019752 12 1 0 -6.053285 1.580662 0.020019 13 1 0 -7.275507 -0.554652 0.019843 14 1 0 -3.823158 2.628194 -0.849622 15 1 0 -1.525948 -1.190307 -0.881214 16 1 0 -3.824678 2.628376 0.888388 17 16 0 -1.591666 2.160974 0.021809 18 8 0 -1.153193 0.600740 0.019480 19 8 0 -1.407179 3.568335 0.018495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392796 0.000000 3 C 2.441026 1.408489 0.000000 4 C 2.827501 2.429328 1.398424 0.000000 5 C 2.414150 2.771663 2.416984 1.417053 0.000000 6 C 1.401924 2.411957 2.809842 2.451634 1.390853 7 H 4.095200 2.769737 2.162791 3.290034 4.461324 8 H 1.087668 2.154713 3.424157 3.915111 3.404031 9 H 2.146273 1.089897 2.165348 3.413908 3.861550 10 C 3.777017 2.472163 1.506828 2.567806 3.837682 11 C 4.305201 3.833671 2.568871 1.482707 2.453771 12 H 3.397663 3.862749 3.406576 2.172534 1.091134 13 H 2.168080 3.403740 3.898712 3.433617 2.151504 14 H 4.777409 4.465164 3.302816 2.142919 2.732014 15 H 4.095121 2.769846 2.162649 3.289610 4.460871 16 H 4.777033 4.465309 3.303247 2.142711 2.730941 17 S 5.526961 4.633506 3.226696 2.887438 4.182539 18 O 4.931753 3.754875 2.493262 2.921743 4.337248 19 O 6.712335 5.949378 4.544282 3.926910 5.021046 6 7 8 9 10 6 C 0.000000 7 H 4.789151 0.000000 8 H 2.167840 4.820120 0.000000 9 H 3.397063 2.664051 2.469296 0.000000 10 C 4.313046 1.111126 4.626853 2.637955 0.000000 11 C 3.758306 3.877609 5.392643 4.726919 3.119532 12 H 2.142744 5.384537 4.299297 4.952618 4.732200 13 H 1.088948 5.854701 2.507722 4.301901 5.401884 14 H 4.061134 4.795122 5.840733 5.392370 3.902687 15 H 4.788829 1.799142 4.820144 2.664478 1.111125 16 H 4.060258 4.458499 5.840337 5.392764 3.903860 17 S 5.339059 3.470613 6.581124 5.223601 2.814840 18 O 5.165012 2.038876 5.880870 4.061378 1.434756 19 O 6.314160 4.845307 7.790342 6.607758 4.233822 11 12 13 14 15 11 C 0.000000 12 H 2.622849 0.000000 13 H 4.605189 2.460364 0.000000 14 H 1.107005 2.612865 4.775478 0.000000 15 H 3.877074 5.383982 5.854348 4.456357 0.000000 16 H 1.107008 2.611218 4.774334 1.738010 4.795622 17 S 1.883227 4.499201 6.299261 2.440747 3.471435 18 O 2.728475 4.997113 6.230382 3.463324 2.039129 19 O 2.567958 5.053429 7.171911 2.733944 4.844405 16 17 18 19 16 H 0.000000 17 S 2.440444 0.000000 18 O 3.464555 1.620677 0.000000 19 O 2.735789 1.419405 2.978444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.280818 0.241281 0.000132 2 6 0 2.238214 1.164784 -0.000050 3 6 0 0.892899 0.747688 -0.000250 4 6 0 0.586663 -0.616793 -0.000172 5 6 0 1.657149 -1.545286 0.000017 6 6 0 2.984213 -1.128908 0.000141 7 1 0 -0.022440 2.488947 0.898548 8 1 0 4.313133 0.583838 0.000260 9 1 0 2.471985 2.229315 -0.000119 10 6 0 -0.138063 1.846619 -0.000701 11 6 0 -0.773270 -1.207557 -0.000322 12 1 0 1.440204 -2.614635 0.000016 13 1 0 3.784387 -1.867508 0.000272 14 1 0 -0.911143 -1.878692 -0.869821 15 1 0 -0.022340 2.488024 -0.900594 16 1 0 -0.910379 -1.880133 0.868188 17 16 0 -2.239678 -0.025954 0.001729 18 8 0 -1.507968 1.420141 -0.000270 19 8 0 -3.327067 -0.938249 -0.001877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3452502 0.6566176 0.5162967 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 336.9137109341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000004 0.000266 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.432951294862E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001662446 0.000729343 0.000001651 2 6 -0.002126047 -0.001402430 -0.000003012 3 6 0.006890523 0.001308850 0.000001290 4 6 -0.005084492 0.002183835 -0.000009487 5 6 -0.000544004 0.000519589 -0.000000942 6 6 0.001015617 0.000118775 0.000004188 7 1 0.000792730 0.002546064 -0.000318470 8 1 -0.000468365 0.000362245 -0.000000318 9 1 0.000344018 0.000144968 0.000002178 10 6 -0.001696383 0.003029890 -0.000089979 11 6 0.005524337 -0.001255614 0.000005399 12 1 0.001022942 -0.000254161 0.000000453 13 1 0.000266137 -0.000795883 -0.000001306 14 1 0.000975548 -0.000759400 -0.000876942 15 1 0.000794221 0.002537153 0.000323194 16 1 0.000979470 -0.000734863 0.000877433 17 16 0.003922483 -0.022815052 0.000192729 18 8 -0.011943956 0.004670761 0.000042367 19 8 -0.002327226 0.009865930 -0.000150425 ------------------------------------------------------------------- Cartesian Forces: Max 0.022815052 RMS 0.004103541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013981574 RMS 0.002365239 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.06D-03 DEPred=-4.18D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.4270D+00 8.5946D-01 Trust test= 1.21D+00 RLast= 2.86D-01 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.01097 0.01402 0.01547 0.02019 Eigenvalues --- 0.02084 0.02146 0.02217 0.02275 0.02320 Eigenvalues --- 0.02666 0.03675 0.04416 0.05293 0.06337 Eigenvalues --- 0.07366 0.07999 0.11956 0.12278 0.12556 Eigenvalues --- 0.12862 0.15979 0.16000 0.16004 0.16045 Eigenvalues --- 0.18719 0.22001 0.22708 0.23941 0.24603 Eigenvalues --- 0.25053 0.29213 0.30159 0.33550 0.33657 Eigenvalues --- 0.33673 0.33686 0.35444 0.37230 0.37230 Eigenvalues --- 0.37665 0.39825 0.40945 0.43042 0.44607 Eigenvalues --- 0.46382 0.48862 0.50653 0.60201 0.70221 Eigenvalues --- 1.01244 RFO step: Lambda=-1.11150392D-03 EMin= 5.97335849D-03 Quartic linear search produced a step of 0.20171. Iteration 1 RMS(Cart)= 0.01468637 RMS(Int)= 0.00027847 Iteration 2 RMS(Cart)= 0.00028299 RMS(Int)= 0.00010243 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 -0.00145 -0.00114 -0.00173 -0.00287 2.62913 R2 2.64925 -0.00036 0.00141 0.00020 0.00161 2.65087 R3 2.05539 -0.00009 0.00059 0.00025 0.00084 2.05623 R4 2.66166 0.00056 -0.00096 0.00628 0.00531 2.66697 R5 2.05961 0.00005 0.00050 0.00080 0.00131 2.06091 R6 2.64264 -0.00019 -0.00326 0.00459 0.00131 2.64394 R7 2.84749 -0.00501 0.00065 -0.00491 -0.00424 2.84325 R8 2.67784 -0.00152 -0.00002 -0.00006 -0.00008 2.67776 R9 2.80191 -0.00206 -0.00318 0.00437 0.00116 2.80307 R10 2.62833 -0.00018 -0.00181 0.00071 -0.00110 2.62723 R11 2.06194 -0.00075 0.00182 -0.00164 0.00018 2.06212 R12 2.05781 -0.00027 0.00093 -0.00032 0.00061 2.05842 R13 2.09972 -0.00127 -0.00306 -0.00169 -0.00475 2.09497 R14 2.09972 -0.00127 -0.00306 -0.00168 -0.00475 2.09498 R15 2.71130 -0.00926 0.00293 -0.01268 -0.00972 2.70157 R16 2.09194 -0.00002 -0.00725 0.00065 -0.00659 2.08534 R17 2.09194 -0.00001 -0.00724 0.00068 -0.00656 2.08538 R18 3.55878 -0.00547 0.01453 -0.01015 0.00436 3.56315 R19 3.06263 -0.01398 -0.00325 -0.02197 -0.02519 3.03745 R20 2.68229 0.00948 0.00160 0.01009 0.01169 2.69398 A1 2.08251 0.00064 0.00017 0.00260 0.00278 2.08529 A2 2.09630 0.00028 -0.00090 0.00266 0.00176 2.09806 A3 2.10438 -0.00092 0.00073 -0.00526 -0.00454 2.09984 A4 2.11606 -0.00089 -0.00041 -0.00268 -0.00309 2.11297 A5 2.07952 0.00083 0.00036 0.00305 0.00341 2.08293 A6 2.08760 0.00007 0.00005 -0.00037 -0.00032 2.08729 A7 2.09221 -0.00023 0.00008 -0.00215 -0.00208 2.09013 A8 2.02366 0.00093 0.00334 0.00361 0.00697 2.03062 A9 2.16732 -0.00070 -0.00341 -0.00146 -0.00489 2.16243 A10 2.06451 0.00124 0.00140 0.00400 0.00542 2.06992 A11 2.20138 -0.00421 -0.00216 -0.01419 -0.01641 2.18497 A12 2.01730 0.00298 0.00076 0.01019 0.01100 2.02829 A13 2.12308 -0.00136 -0.00097 -0.00455 -0.00553 2.11754 A14 2.08512 -0.00009 0.00083 -0.00191 -0.00107 2.08405 A15 2.07499 0.00145 0.00014 0.00646 0.00661 2.08159 A16 2.08801 0.00061 -0.00027 0.00278 0.00251 2.09052 A17 2.10302 -0.00112 0.00103 -0.00661 -0.00558 2.09744 A18 2.09216 0.00051 -0.00075 0.00383 0.00307 2.09523 A19 1.92854 0.00116 -0.00387 0.00796 0.00403 1.93257 A20 1.92834 0.00117 -0.00389 0.00812 0.00413 1.93247 A21 2.02248 0.00067 0.00727 0.00129 0.00860 2.03109 A22 1.88695 0.00068 -0.00278 0.00978 0.00682 1.89378 A23 1.84517 -0.00194 0.00165 -0.01407 -0.01240 1.83277 A24 1.84551 -0.00193 0.00168 -0.01385 -0.01220 1.83331 A25 1.93464 -0.00042 0.00481 -0.00284 0.00216 1.93680 A26 1.93435 -0.00041 0.00475 -0.00256 0.00223 1.93658 A27 2.05353 0.00173 0.00593 0.01147 0.01742 2.07095 A28 1.80541 0.00116 0.00414 0.01079 0.01439 1.81980 A29 1.85904 -0.00106 -0.01011 -0.00849 -0.01873 1.84031 A30 1.85866 -0.00108 -0.01012 -0.00853 -0.01870 1.83996 A31 1.78062 -0.00123 -0.00608 -0.00804 -0.01413 1.76649 A32 1.76527 -0.00420 -0.03051 -0.00952 -0.04001 1.72526 A33 2.73727 0.00543 0.03658 0.01755 0.05413 2.79140 A34 2.34103 0.00373 -0.00155 0.01092 0.00941 2.35045 D1 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00002 D2 -3.14153 0.00000 0.00001 -0.00002 -0.00002 -3.14155 D3 3.14157 0.00000 -0.00001 0.00002 0.00002 3.14158 D4 0.00006 0.00000 0.00002 -0.00006 -0.00005 0.00001 D5 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00004 D6 3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14154 D7 3.14156 0.00000 -0.00001 0.00004 0.00002 3.14158 D8 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D9 0.00008 0.00000 0.00002 -0.00004 -0.00002 0.00006 D10 -3.14140 0.00000 0.00002 -0.00003 -0.00003 -3.14142 D11 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D12 0.00011 0.00000 0.00000 0.00006 0.00004 0.00015 D13 -0.00007 0.00000 -0.00001 -0.00004 -0.00003 -0.00011 D14 3.14156 0.00000 -0.00001 0.00009 0.00005 -3.14157 D15 3.14139 0.00000 -0.00001 -0.00005 -0.00003 3.14136 D16 -0.00016 0.00000 -0.00001 0.00007 0.00006 -0.00010 D17 -1.04340 -0.00117 0.00445 -0.01097 -0.00658 -1.04997 D18 1.04409 0.00117 -0.00434 0.01155 0.00728 1.05136 D19 -3.14110 0.00001 0.00007 0.00049 0.00053 -3.14057 D20 2.09832 -0.00117 0.00445 -0.01096 -0.00658 2.09174 D21 -2.09738 0.00117 -0.00434 0.01156 0.00727 -2.09011 D22 0.00061 0.00001 0.00007 0.00051 0.00052 0.00114 D23 0.00001 0.00000 -0.00001 0.00010 0.00007 0.00008 D24 -3.14152 0.00000 0.00001 0.00004 0.00004 -3.14149 D25 3.14157 0.00000 -0.00001 -0.00001 -0.00001 3.14156 D26 0.00003 0.00000 0.00001 -0.00007 -0.00004 -0.00001 D27 2.14337 -0.00046 -0.00525 -0.00555 -0.01074 2.13262 D28 -2.14545 0.00046 0.00500 0.00445 0.00954 -2.13591 D29 -0.00143 0.00000 -0.00016 -0.00046 -0.00056 -0.00199 D30 -0.99818 -0.00046 -0.00525 -0.00543 -0.01066 -1.00884 D31 0.99619 0.00046 0.00500 0.00457 0.00962 1.00581 D32 3.14021 0.00000 -0.00016 -0.00034 -0.00048 3.13973 D33 0.00004 0.00000 0.00002 -0.00008 -0.00005 -0.00001 D34 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D35 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D36 -0.00004 0.00000 -0.00002 0.00004 0.00003 -0.00002 D37 0.00095 0.00000 0.00010 -0.00074 -0.00060 0.00035 D38 -2.14132 -0.00046 -0.00075 -0.00115 -0.00188 -2.14320 D39 2.14322 0.00047 0.00094 0.00004 0.00097 2.14419 D40 0.00218 0.00000 0.00024 0.00026 0.00044 0.00262 D41 3.13947 0.00000 -0.00014 -0.00057 -0.00041 3.13906 D42 -2.18056 0.00021 -0.00216 0.00290 0.00090 -2.17966 D43 0.95674 0.00020 -0.00254 0.00207 0.00005 0.95678 D44 2.18421 -0.00019 0.00254 -0.00205 0.00009 2.18430 D45 -0.96168 -0.00020 0.00216 -0.00288 -0.00076 -0.96244 D46 -0.00215 0.00000 -0.00022 0.00035 0.00015 -0.00201 D47 -3.13303 0.00015 0.00111 0.00288 0.00426 -3.12877 Item Value Threshold Converged? Maximum Force 0.013982 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.084401 0.001800 NO RMS Displacement 0.014741 0.001200 NO Predicted change in Energy=-7.575433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.482147 -1.768702 0.019492 2 6 0 -4.091014 -1.748743 0.019204 3 6 0 -3.380207 -0.529514 0.019248 4 6 0 -4.079809 0.682129 0.019656 5 6 0 -5.496392 0.647404 0.019884 6 6 0 -6.189888 -0.557551 0.019808 7 1 0 -1.522372 -1.173364 0.917804 8 1 0 -6.016106 -2.716793 0.019443 9 1 0 -3.542998 -2.691644 0.018918 10 6 0 -1.879102 -0.631745 0.018687 11 6 0 -3.457429 2.028561 0.019722 12 1 0 -6.055336 1.584613 0.020103 13 1 0 -7.279156 -0.559940 0.019981 14 1 0 -3.790244 2.617534 -0.852112 15 1 0 -1.523026 -1.171691 -0.881698 16 1 0 -3.792505 2.618251 0.890228 17 16 0 -1.576147 2.155102 0.022508 18 8 0 -1.158495 0.602967 0.020035 19 8 0 -1.451842 3.575258 0.018202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391276 0.000000 3 C 2.440028 1.411299 0.000000 4 C 2.823672 2.430898 1.399115 0.000000 5 C 2.416148 2.777878 2.421440 1.417009 0.000000 6 C 1.402778 2.413340 2.809820 2.447292 1.390270 7 H 4.103804 2.781450 2.161828 3.284815 4.462543 8 H 1.088112 2.154785 3.425222 3.911766 3.404103 9 H 2.147585 1.090589 2.168250 3.416213 3.868461 10 C 3.778174 2.477950 1.504583 2.563080 3.836797 11 C 4.303334 3.830072 2.559240 1.483319 2.462715 12 H 3.401950 3.869085 3.409669 2.171908 1.091228 13 H 2.165721 3.402573 3.899067 3.431990 2.153120 14 H 4.781348 4.462513 3.291095 2.142339 2.748223 15 H 4.104047 2.781937 2.161763 3.284239 4.462017 16 H 4.781049 4.463007 3.291963 2.142197 2.746811 17 S 5.536523 4.643767 3.234472 2.904820 4.200177 18 O 4.931407 3.759017 2.493696 2.922386 4.338125 19 O 6.693375 5.942240 4.535168 3.908504 4.993067 6 7 8 9 10 6 C 0.000000 7 H 4.792841 0.000000 8 H 2.166224 4.835583 0.000000 9 H 3.400056 2.682554 2.473236 0.000000 10 C 4.311425 1.108611 4.632734 2.647967 0.000000 11 C 3.762221 3.847509 5.391216 4.720980 3.093274 12 H 2.146385 5.381456 4.301584 4.959659 4.727914 13 H 1.089270 5.858578 2.499461 4.301516 5.400531 14 H 4.074272 4.758861 5.845434 5.385832 3.868923 15 H 4.792649 1.799503 4.836027 2.683590 1.108614 16 H 4.073180 4.419345 5.845114 5.386689 3.870811 17 S 5.352112 3.447193 6.591555 5.230628 2.803269 18 O 5.163498 2.023301 5.883637 4.066978 1.429612 19 O 6.287224 4.833598 7.773185 6.606587 4.228644 11 12 13 14 15 11 C 0.000000 12 H 2.635567 0.000000 13 H 4.615835 2.469178 0.000000 14 H 1.103516 2.637864 4.798895 0.000000 15 H 3.846568 5.380733 5.858352 4.415810 0.000000 16 H 1.103536 2.635513 4.797391 1.742342 4.759613 17 S 1.885535 4.515374 6.316310 2.425084 3.447893 18 O 2.705072 4.994264 6.230155 3.427130 2.023713 19 O 2.532717 5.015459 7.145450 2.672603 4.832019 16 17 18 19 16 H 0.000000 17 S 2.424807 0.000000 18 O 3.428792 1.607347 0.000000 19 O 2.674883 1.425592 2.986733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.281229 0.240477 0.000196 2 6 0 2.242624 1.166192 -0.000173 3 6 0 0.894624 0.748266 -0.000422 4 6 0 0.591069 -0.617522 -0.000227 5 6 0 1.658411 -1.549559 0.000085 6 6 0 2.984005 -1.130451 0.000299 7 1 0 -0.039311 2.478527 0.898166 8 1 0 4.315619 0.578154 0.000374 9 1 0 2.476208 2.231472 -0.000292 10 6 0 -0.142417 1.838364 -0.001044 11 6 0 -0.777760 -1.188959 -0.000477 12 1 0 1.436728 -2.618033 0.000140 13 1 0 3.788292 -1.865047 0.000533 14 1 0 -0.930506 -1.847853 -0.872415 15 1 0 -0.039634 2.477061 -0.901337 16 1 0 -0.929641 -1.850113 0.869925 17 16 0 -2.249604 -0.010438 0.002180 18 8 0 -1.508106 1.415654 0.000006 19 8 0 -3.301244 -0.972906 -0.002429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3465671 0.6571742 0.5167135 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 337.1382460801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 -0.000378 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.442746739894E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690800 0.000608606 -0.000000638 2 6 0.000380895 0.000509623 0.000003103 3 6 0.003530309 0.000372966 -0.000001766 4 6 -0.002429073 0.001863971 -0.000010545 5 6 0.000610471 0.000592769 0.000005581 6 6 0.000516287 -0.000094392 -0.000000041 7 1 0.000553098 0.000569918 0.000741925 8 1 -0.000208024 0.000343021 0.000000122 9 1 0.000091339 0.000622082 0.000000151 10 6 -0.002154021 0.000382123 -0.000096881 11 6 0.005238441 -0.003060373 0.000021142 12 1 0.000918955 -0.000575706 -0.000000080 13 1 0.000346188 -0.000388975 -0.000000097 14 1 -0.000880449 0.000247384 -0.001836677 15 1 0.000545384 0.000574331 -0.000734912 16 1 -0.000875632 0.000263852 0.001824302 17 16 0.000714351 -0.015847682 0.000211931 18 8 -0.007585650 0.006740604 0.000035408 19 8 -0.000003668 0.006275876 -0.000162027 ------------------------------------------------------------------- Cartesian Forces: Max 0.015847682 RMS 0.002879614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010011517 RMS 0.001530539 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.80D-04 DEPred=-7.58D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 1.4454D+00 2.8270D-01 Trust test= 1.29D+00 RLast= 9.42D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00592 0.01099 0.01395 0.01543 0.02020 Eigenvalues --- 0.02085 0.02147 0.02216 0.02275 0.02321 Eigenvalues --- 0.02690 0.03649 0.04382 0.05240 0.06701 Eigenvalues --- 0.07205 0.08817 0.12009 0.12267 0.12338 Eigenvalues --- 0.12935 0.15440 0.16000 0.16006 0.16010 Eigenvalues --- 0.17729 0.22001 0.22718 0.24111 0.24662 Eigenvalues --- 0.25206 0.29024 0.30948 0.33629 0.33654 Eigenvalues --- 0.33685 0.33714 0.35528 0.37230 0.37230 Eigenvalues --- 0.38371 0.39413 0.41070 0.42984 0.43625 Eigenvalues --- 0.46049 0.48859 0.49654 0.54296 0.61988 Eigenvalues --- 0.97917 RFO step: Lambda=-4.28704366D-04 EMin= 5.92219820D-03 Quartic linear search produced a step of 0.49977. Iteration 1 RMS(Cart)= 0.00776531 RMS(Int)= 0.00005744 Iteration 2 RMS(Cart)= 0.00006176 RMS(Int)= 0.00003540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62913 -0.00078 -0.00144 -0.00133 -0.00277 2.62637 R2 2.65087 -0.00065 0.00081 -0.00091 -0.00010 2.65076 R3 2.05623 -0.00020 0.00042 -0.00021 0.00020 2.05644 R4 2.66697 -0.00193 0.00265 -0.00501 -0.00236 2.66461 R5 2.06091 -0.00049 0.00065 -0.00154 -0.00089 2.06002 R6 2.64394 -0.00061 0.00065 -0.00052 0.00013 2.64407 R7 2.84325 -0.00433 -0.00212 -0.00943 -0.01154 2.83171 R8 2.67776 -0.00211 -0.00004 -0.00465 -0.00469 2.67307 R9 2.80307 -0.00265 0.00058 -0.00582 -0.00526 2.79780 R10 2.62723 -0.00037 -0.00055 -0.00116 -0.00171 2.62552 R11 2.06212 -0.00097 0.00009 -0.00255 -0.00246 2.05966 R12 2.05842 -0.00035 0.00030 -0.00063 -0.00033 2.05809 R13 2.09497 0.00050 -0.00238 0.00232 -0.00005 2.09492 R14 2.09498 0.00049 -0.00237 0.00229 -0.00009 2.09489 R15 2.70157 -0.00383 -0.00486 0.00035 -0.00449 2.69709 R16 2.08534 0.00185 -0.00329 0.00506 0.00176 2.08711 R17 2.08538 0.00185 -0.00328 0.00504 0.00176 2.08714 R18 3.56315 -0.00354 0.00218 -0.01080 -0.00863 3.55451 R19 3.03745 -0.01001 -0.01259 -0.01595 -0.02853 3.00891 R20 2.69398 0.00625 0.00584 0.00607 0.01192 2.70589 A1 2.08529 0.00018 0.00139 0.00059 0.00198 2.08726 A2 2.09806 0.00027 0.00088 0.00154 0.00242 2.10048 A3 2.09984 -0.00045 -0.00227 -0.00213 -0.00439 2.09545 A4 2.11297 -0.00043 -0.00155 -0.00088 -0.00243 2.11054 A5 2.08293 0.00062 0.00170 0.00304 0.00474 2.08767 A6 2.08729 -0.00019 -0.00016 -0.00216 -0.00232 2.08497 A7 2.09013 0.00022 -0.00104 0.00003 -0.00101 2.08913 A8 2.03062 -0.00039 0.00348 -0.00240 0.00108 2.03170 A9 2.16243 0.00017 -0.00244 0.00237 -0.00007 2.16236 A10 2.06992 0.00061 0.00271 0.00193 0.00465 2.07457 A11 2.18497 -0.00150 -0.00820 -0.00268 -0.01091 2.17405 A12 2.02829 0.00089 0.00550 0.00075 0.00626 2.03456 A13 2.11754 -0.00064 -0.00277 -0.00175 -0.00452 2.11303 A14 2.08405 -0.00019 -0.00054 -0.00160 -0.00214 2.08191 A15 2.08159 0.00083 0.00330 0.00335 0.00666 2.08825 A16 2.09052 0.00007 0.00125 0.00007 0.00132 2.09184 A17 2.09744 -0.00044 -0.00279 -0.00170 -0.00449 2.09294 A18 2.09523 0.00037 0.00153 0.00163 0.00317 2.09840 A19 1.93257 0.00078 0.00201 0.00166 0.00365 1.93622 A20 1.93247 0.00078 0.00206 0.00173 0.00376 1.93624 A21 2.03109 -0.00135 0.00430 -0.00801 -0.00368 2.02741 A22 1.89378 0.00025 0.00341 0.00363 0.00697 1.90074 A23 1.83277 -0.00024 -0.00620 0.00071 -0.00549 1.82728 A24 1.83331 -0.00023 -0.00610 0.00085 -0.00527 1.82804 A25 1.93680 -0.00064 0.00108 -0.00735 -0.00618 1.93062 A26 1.93658 -0.00061 0.00112 -0.00714 -0.00601 1.93057 A27 2.07095 0.00010 0.00871 0.00255 0.01126 2.08220 A28 1.81980 0.00046 0.00719 0.00219 0.00928 1.82908 A29 1.84031 0.00042 -0.00936 0.00540 -0.00397 1.83635 A30 1.83996 0.00040 -0.00935 0.00531 -0.00401 1.83595 A31 1.76649 -0.00073 -0.00706 -0.00418 -0.01127 1.75522 A32 1.72526 -0.00037 -0.02000 0.00764 -0.01234 1.71292 A33 2.79140 0.00111 0.02705 -0.00348 0.02358 2.81498 A34 2.35045 0.00331 0.00470 0.00996 0.01468 2.36512 D1 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 D2 -3.14155 0.00000 -0.00001 0.00000 -0.00002 -3.14157 D3 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D4 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D6 3.14154 0.00000 -0.00002 0.00003 0.00001 3.14154 D7 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D8 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D9 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 D10 -3.14142 0.00000 -0.00001 -0.00003 -0.00005 -3.14147 D11 -3.14156 0.00000 0.00002 -0.00002 0.00000 -3.14155 D12 0.00015 0.00000 0.00002 -0.00006 -0.00005 0.00010 D13 -0.00011 0.00000 -0.00002 0.00003 0.00002 -0.00009 D14 -3.14157 0.00000 0.00003 0.00012 0.00012 -3.14145 D15 3.14136 0.00000 -0.00001 0.00008 0.00008 3.14144 D16 -0.00010 0.00000 0.00003 0.00016 0.00018 0.00008 D17 -1.04997 -0.00067 -0.00329 -0.00279 -0.00610 -1.05607 D18 1.05136 0.00067 0.00364 0.00401 0.00766 1.05902 D19 -3.14057 0.00001 0.00026 0.00073 0.00097 -3.13961 D20 2.09174 -0.00067 -0.00329 -0.00284 -0.00615 2.08558 D21 -2.09011 0.00067 0.00363 0.00396 0.00760 -2.08251 D22 0.00114 0.00001 0.00026 0.00069 0.00091 0.00205 D23 0.00008 0.00000 0.00004 -0.00005 -0.00002 0.00007 D24 -3.14149 0.00000 0.00002 0.00001 0.00002 -3.14147 D25 3.14156 0.00000 0.00000 -0.00013 -0.00012 3.14144 D26 -0.00001 0.00000 -0.00002 -0.00007 -0.00008 -0.00009 D27 2.13262 0.00009 -0.00537 0.00237 -0.00298 2.12965 D28 -2.13591 -0.00010 0.00477 -0.00374 0.00108 -2.13484 D29 -0.00199 -0.00001 -0.00028 -0.00065 -0.00090 -0.00289 D30 -1.00884 0.00009 -0.00533 0.00245 -0.00287 -1.01171 D31 1.00581 -0.00010 0.00481 -0.00365 0.00118 1.00698 D32 3.13973 0.00000 -0.00024 -0.00057 -0.00080 3.13893 D33 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 D34 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D35 3.14156 0.00000 -0.00001 -0.00003 -0.00004 3.14153 D36 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00004 D37 0.00035 -0.00001 -0.00030 -0.00115 -0.00143 -0.00109 D38 -2.14320 0.00004 -0.00094 0.00130 0.00038 -2.14282 D39 2.14419 -0.00005 0.00048 -0.00340 -0.00294 2.14125 D40 0.00262 0.00000 0.00022 0.00029 0.00049 0.00311 D41 3.13906 -0.00002 -0.00021 -0.00054 -0.00059 3.13847 D42 -2.17966 0.00043 0.00045 0.00371 0.00417 -2.17549 D43 0.95678 0.00041 0.00002 0.00289 0.00308 0.95987 D44 2.18430 -0.00041 0.00005 -0.00293 -0.00300 2.18130 D45 -0.96244 -0.00043 -0.00038 -0.00376 -0.00408 -0.96652 D46 -0.00201 0.00001 0.00007 0.00063 0.00072 -0.00129 D47 -3.12877 0.00012 0.00213 0.00286 0.00511 -3.12366 Item Value Threshold Converged? Maximum Force 0.010012 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.031092 0.001800 NO RMS Displacement 0.007783 0.001200 NO Predicted change in Energy=-3.469911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480247 -1.766153 0.019549 2 6 0 -4.090544 -1.748690 0.019151 3 6 0 -3.381151 -0.530080 0.019184 4 6 0 -4.082790 0.680464 0.019698 5 6 0 -5.496989 0.650035 0.020062 6 6 0 -6.188201 -0.555188 0.019994 7 1 0 -1.524091 -1.164377 0.919523 8 1 0 -6.018234 -2.712089 0.019508 9 1 0 -3.539977 -2.689557 0.018785 10 6 0 -1.885964 -0.629315 0.018572 11 6 0 -3.449160 2.018557 0.019610 12 1 0 -6.050451 1.588978 0.020346 13 1 0 -7.277271 -0.562686 0.020260 14 1 0 -3.778496 2.604734 -0.856599 15 1 0 -1.524607 -1.161250 -0.884417 16 1 0 -3.781822 2.606375 0.893485 17 16 0 -1.572694 2.148540 0.023496 18 8 0 -1.173232 0.607217 0.021154 19 8 0 -1.468295 3.576616 0.017749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389813 0.000000 3 C 2.435997 1.410052 0.000000 4 C 2.817591 2.429166 1.399183 0.000000 5 C 2.416246 2.780642 2.422693 1.414526 0.000000 6 C 1.402724 2.413423 2.807162 2.441227 1.389365 7 H 4.101617 2.781866 2.159078 3.280253 4.459264 8 H 1.088221 2.155023 3.422772 3.905811 3.402289 9 H 2.148796 1.090117 2.165309 3.413457 3.870758 10 C 3.769784 2.472484 1.498477 2.557649 3.830958 11 C 4.295270 3.821456 2.549545 1.480534 2.463017 12 H 3.403239 3.870563 3.408162 2.167277 1.089924 13 H 2.162783 3.400270 3.896257 3.427847 2.154089 14 H 4.771609 4.451585 3.279015 2.136190 2.746380 15 H 4.102456 2.783083 2.159080 3.279273 4.458548 16 H 4.771521 4.452680 3.280593 2.136169 2.744436 17 S 5.531167 4.639826 3.231957 2.907893 4.200669 18 O 4.917649 3.749801 2.483618 2.910480 4.323969 19 O 6.681387 5.935913 4.530339 3.901702 4.979483 6 7 8 9 10 6 C 0.000000 7 H 4.788965 0.000000 8 H 2.163587 4.837640 0.000000 9 H 3.401268 2.683524 2.478360 0.000000 10 C 4.302876 1.108583 4.627484 2.642036 0.000000 11 C 3.758524 3.827115 5.383229 4.708990 3.074868 12 H 2.148586 5.373771 4.301187 4.960680 4.718451 13 H 1.089096 5.854041 2.491005 4.300111 5.391720 14 H 4.069423 4.737421 5.835460 5.371472 3.847945 15 H 4.788985 1.803943 4.838891 2.685742 1.108568 16 H 4.068062 4.395065 5.835360 5.373126 3.850901 17 S 5.349118 3.432294 6.586999 5.222777 2.795468 18 O 5.147922 2.017105 5.872975 4.058350 1.427236 19 O 6.272903 4.826315 7.762071 6.599756 4.226618 11 12 13 14 15 11 C 0.000000 12 H 2.636522 0.000000 13 H 4.617061 2.476842 0.000000 14 H 1.104449 2.638669 4.800298 0.000000 15 H 3.825225 5.372673 5.854047 4.389013 0.000000 16 H 1.104468 2.635175 4.798295 1.750088 4.738244 17 S 1.880967 4.512585 6.316088 2.418314 3.432395 18 O 2.678010 4.975050 6.215141 3.398225 2.017672 19 O 2.520194 4.994683 7.132884 2.654443 4.823323 16 17 18 19 16 H 0.000000 17 S 2.418003 0.000000 18 O 3.400344 1.592248 0.000000 19 O 2.657195 1.431898 2.984025 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276309 0.239217 0.000231 2 6 0 2.240818 1.166222 -0.000401 3 6 0 0.894110 0.748340 -0.000718 4 6 0 0.592248 -0.617893 -0.000318 5 6 0 1.654552 -1.551914 0.000285 6 6 0 2.978814 -1.131597 0.000561 7 1 0 -0.045081 2.471494 0.899436 8 1 0 4.312344 0.572166 0.000458 9 1 0 2.471576 2.231635 -0.000678 10 6 0 -0.140160 1.832646 -0.001557 11 6 0 -0.779459 -1.175029 -0.000767 12 1 0 1.427227 -2.617868 0.000480 13 1 0 3.786115 -1.862621 0.001009 14 1 0 -0.933081 -1.829525 -0.877034 15 1 0 -0.046362 2.468894 -0.904505 16 1 0 -0.932180 -1.833033 0.873051 17 16 0 -2.249608 -0.001706 0.002784 18 8 0 -1.501449 1.403821 0.000671 19 8 0 -3.292329 -0.983047 -0.003253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3569520 0.6591442 0.5184581 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 337.5574517687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000002 0.000156 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.447010689762E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930765 -0.000034208 0.000000667 2 6 0.000919215 -0.000192944 0.000002896 3 6 0.000281564 0.000176306 0.000001017 4 6 0.000184804 0.000569663 -0.000004837 5 6 0.000089489 0.000661207 0.000005548 6 6 -0.000532992 -0.000824448 -0.000000451 7 1 0.000519835 -0.000236588 0.000652993 8 1 0.000007128 0.000116301 -0.000000493 9 1 -0.000132395 0.000134993 -0.000000064 10 6 0.000334469 -0.000901883 -0.000108960 11 6 0.003179605 -0.000346735 0.000012667 12 1 0.000117967 -0.000261078 0.000001133 13 1 0.000142341 -0.000016393 0.000000158 14 1 -0.001089224 0.000827302 -0.001328685 15 1 0.000503794 -0.000229630 -0.000650806 16 1 -0.001083439 0.000836124 0.001310924 17 16 -0.000116729 -0.007309236 0.000262912 18 8 -0.002948812 0.005335444 0.000023361 19 8 0.000554145 0.001695802 -0.000179979 ------------------------------------------------------------------- Cartesian Forces: Max 0.007309236 RMS 0.001436024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005073076 RMS 0.000725386 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.26D-04 DEPred=-3.47D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 1.4454D+00 1.7574D-01 Trust test= 1.23D+00 RLast= 5.86D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.01101 0.01392 0.01541 0.02020 Eigenvalues --- 0.02085 0.02148 0.02216 0.02276 0.02321 Eigenvalues --- 0.02696 0.03629 0.04384 0.05240 0.06847 Eigenvalues --- 0.07004 0.08596 0.11563 0.12047 0.12515 Eigenvalues --- 0.12933 0.15471 0.16001 0.16004 0.16018 Eigenvalues --- 0.18215 0.22002 0.22712 0.22952 0.24464 Eigenvalues --- 0.25069 0.28699 0.31315 0.33406 0.33591 Eigenvalues --- 0.33668 0.33686 0.34337 0.35549 0.37230 Eigenvalues --- 0.37230 0.38483 0.40722 0.41254 0.44009 Eigenvalues --- 0.45787 0.48308 0.48893 0.55218 0.63733 Eigenvalues --- 0.97449 RFO step: Lambda=-1.40719259D-04 EMin= 5.93328395D-03 Quartic linear search produced a step of 0.32579. Iteration 1 RMS(Cart)= 0.00323816 RMS(Int)= 0.00001848 Iteration 2 RMS(Cart)= 0.00001991 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62637 0.00081 -0.00090 0.00180 0.00090 2.62727 R2 2.65076 -0.00020 -0.00003 -0.00056 -0.00059 2.65018 R3 2.05644 -0.00010 0.00007 -0.00023 -0.00016 2.05628 R4 2.66461 0.00013 -0.00077 0.00144 0.00067 2.66529 R5 2.06002 -0.00018 -0.00029 -0.00030 -0.00059 2.05943 R6 2.64407 0.00083 0.00004 0.00289 0.00293 2.64700 R7 2.83171 -0.00002 -0.00376 0.00210 -0.00165 2.83006 R8 2.67307 0.00030 -0.00153 0.00118 -0.00035 2.67272 R9 2.79780 0.00047 -0.00171 0.00368 0.00196 2.79976 R10 2.62552 0.00084 -0.00056 0.00189 0.00133 2.62685 R11 2.05966 -0.00028 -0.00080 -0.00061 -0.00141 2.05825 R12 2.05809 -0.00014 -0.00011 -0.00033 -0.00044 2.05766 R13 2.09492 0.00081 -0.00002 0.00187 0.00185 2.09677 R14 2.09489 0.00080 -0.00003 0.00184 0.00182 2.09671 R15 2.69709 -0.00029 -0.00146 -0.00116 -0.00261 2.69447 R16 2.08711 0.00182 0.00057 0.00473 0.00530 2.09241 R17 2.08714 0.00181 0.00057 0.00470 0.00528 2.09242 R18 3.55451 -0.00113 -0.00281 -0.00586 -0.00868 3.54584 R19 3.00891 -0.00507 -0.00930 -0.00781 -0.01710 2.99182 R20 2.70589 0.00173 0.00388 0.00126 0.00514 2.71104 A1 2.08726 -0.00003 0.00064 -0.00037 0.00028 2.08754 A2 2.10048 0.00007 0.00079 0.00039 0.00118 2.10165 A3 2.09545 -0.00004 -0.00143 -0.00002 -0.00145 2.09399 A4 2.11054 0.00003 -0.00079 0.00063 -0.00016 2.11038 A5 2.08767 -0.00006 0.00154 -0.00100 0.00055 2.08822 A6 2.08497 0.00003 -0.00075 0.00037 -0.00039 2.08458 A7 2.08913 0.00013 -0.00033 0.00002 -0.00031 2.08881 A8 2.03170 -0.00002 0.00035 -0.00085 -0.00049 2.03121 A9 2.16236 -0.00010 -0.00002 0.00083 0.00081 2.16316 A10 2.07457 -0.00032 0.00151 -0.00161 -0.00009 2.07449 A11 2.17405 0.00015 -0.00356 0.00197 -0.00160 2.17245 A12 2.03456 0.00017 0.00204 -0.00037 0.00169 2.03625 A13 2.11303 0.00017 -0.00147 0.00132 -0.00015 2.11287 A14 2.08191 -0.00005 -0.00070 -0.00007 -0.00077 2.08114 A15 2.08825 -0.00012 0.00217 -0.00125 0.00092 2.08917 A16 2.09184 0.00002 0.00043 0.00001 0.00044 2.09228 A17 2.09294 -0.00003 -0.00146 0.00002 -0.00144 2.09150 A18 2.09840 0.00001 0.00103 -0.00003 0.00100 2.09940 A19 1.93622 0.00061 0.00119 0.00401 0.00516 1.94138 A20 1.93624 0.00061 0.00123 0.00401 0.00520 1.94143 A21 2.02741 -0.00158 -0.00120 -0.00713 -0.00831 2.01909 A22 1.90074 -0.00017 0.00227 0.00097 0.00319 1.90393 A23 1.82728 0.00026 -0.00179 -0.00112 -0.00290 1.82438 A24 1.82804 0.00027 -0.00172 -0.00093 -0.00265 1.82539 A25 1.93062 -0.00007 -0.00201 -0.00193 -0.00393 1.92669 A26 1.93057 -0.00004 -0.00196 -0.00184 -0.00380 1.92677 A27 2.08220 -0.00114 0.00367 -0.00480 -0.00115 2.08106 A28 1.82908 -0.00021 0.00302 -0.00260 0.00039 1.82948 A29 1.83635 0.00082 -0.00129 0.00598 0.00469 1.84104 A30 1.83595 0.00079 -0.00131 0.00582 0.00453 1.84049 A31 1.75522 0.00053 -0.00367 0.00235 -0.00132 1.75390 A32 1.71292 0.00032 -0.00402 0.00571 0.00169 1.71461 A33 2.81498 -0.00085 0.00768 -0.00808 -0.00040 2.81458 A34 2.36512 0.00214 0.00478 0.00677 0.01157 2.37669 D1 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D2 -3.14157 0.00000 -0.00001 -0.00002 -0.00002 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00001 D6 3.14154 0.00000 0.00000 0.00001 0.00002 3.14156 D7 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D8 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D9 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 D10 -3.14147 0.00000 -0.00002 -0.00003 -0.00005 -3.14152 D11 -3.14155 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D12 0.00010 0.00000 -0.00002 -0.00001 -0.00003 0.00007 D13 -0.00009 0.00000 0.00001 0.00007 0.00008 -0.00002 D14 -3.14145 0.00000 0.00004 0.00012 0.00016 -3.14129 D15 3.14144 0.00000 0.00002 0.00005 0.00007 3.14151 D16 0.00008 0.00000 0.00006 0.00010 0.00015 0.00023 D17 -1.05607 -0.00031 -0.00199 -0.00247 -0.00448 -1.06055 D18 1.05902 0.00031 0.00250 0.00420 0.00672 1.06574 D19 -3.13961 0.00001 0.00032 0.00099 0.00129 -3.13832 D20 2.08558 -0.00030 -0.00201 -0.00244 -0.00448 2.08110 D21 -2.08251 0.00031 0.00248 0.00423 0.00672 -2.07579 D22 0.00205 0.00001 0.00030 0.00101 0.00130 0.00334 D23 0.00007 0.00000 -0.00001 -0.00004 -0.00004 0.00002 D24 -3.14147 0.00000 0.00001 -0.00004 -0.00003 -3.14150 D25 3.14144 0.00000 -0.00004 -0.00009 -0.00012 3.14132 D26 -0.00009 0.00000 -0.00003 -0.00009 -0.00011 -0.00020 D27 2.12965 0.00016 -0.00097 0.00189 0.00092 2.13057 D28 -2.13484 -0.00018 0.00035 -0.00355 -0.00318 -2.13802 D29 -0.00289 -0.00001 -0.00029 -0.00089 -0.00118 -0.00407 D30 -1.01171 0.00016 -0.00094 0.00194 0.00100 -1.01071 D31 1.00698 -0.00017 0.00038 -0.00350 -0.00310 1.00388 D32 3.13893 -0.00001 -0.00026 -0.00084 -0.00111 3.13783 D33 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D34 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14157 D35 3.14153 0.00000 -0.00001 -0.00001 -0.00002 3.14151 D36 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D37 -0.00109 -0.00002 -0.00047 -0.00148 -0.00195 -0.00303 D38 -2.14282 0.00000 0.00012 -0.00129 -0.00120 -2.14402 D39 2.14125 -0.00002 -0.00096 -0.00154 -0.00248 2.13876 D40 0.00311 0.00001 0.00016 0.00053 0.00070 0.00381 D41 3.13847 -0.00004 -0.00019 -0.00052 -0.00069 3.13778 D42 -2.17549 0.00022 0.00136 0.00139 0.00275 -2.17274 D43 0.95987 0.00017 0.00100 0.00034 0.00137 0.96124 D44 2.18130 -0.00018 -0.00098 -0.00034 -0.00133 2.17998 D45 -0.96652 -0.00023 -0.00133 -0.00139 -0.00271 -0.96923 D46 -0.00129 0.00000 0.00023 0.00068 0.00092 -0.00037 D47 -3.12366 0.00011 0.00167 0.00347 0.00516 -3.11850 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.019625 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-9.906051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480819 -1.766128 0.019678 2 6 0 -4.090629 -1.749362 0.019125 3 6 0 -3.380637 -0.530689 0.019123 4 6 0 -4.083017 0.681216 0.019693 5 6 0 -5.497029 0.650711 0.020242 6 6 0 -6.188338 -0.555270 0.020245 7 1 0 -1.518930 -1.162277 0.920606 8 1 0 -6.020356 -2.711084 0.019665 9 1 0 -3.540182 -2.689935 0.018685 10 6 0 -1.886404 -0.631115 0.018409 11 6 0 -3.446764 2.019211 0.019385 12 1 0 -6.049446 1.589404 0.020602 13 1 0 -7.277167 -0.564088 0.020647 14 1 0 -3.779366 2.604370 -0.859810 15 1 0 -1.519399 -1.157096 -0.886966 16 1 0 -3.784053 2.607096 0.894972 17 16 0 -1.574529 2.143683 0.024820 18 8 0 -1.183617 0.609503 0.022628 19 8 0 -1.463531 3.573981 0.017364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390291 0.000000 3 C 2.436611 1.410408 0.000000 4 C 2.818395 2.430590 1.400733 0.000000 5 C 2.416894 2.781782 2.423803 1.414341 0.000000 6 C 1.402413 2.413760 2.807808 2.441572 1.390071 7 H 4.107661 2.787646 2.162759 3.283999 4.463502 8 H 1.088136 2.156097 3.423775 3.906531 3.402284 9 H 2.149300 1.089802 2.165132 3.414576 3.871584 10 C 3.769360 2.471656 1.497604 2.558773 3.831408 11 C 4.297228 3.823179 2.550757 1.481569 2.465031 12 H 3.403371 3.870959 3.408422 2.166022 1.089178 13 H 2.161427 3.399838 3.896673 3.428320 2.155139 14 H 4.771760 4.452459 3.280259 2.136410 2.746204 15 H 4.109230 2.789804 2.162774 3.282310 4.462369 16 H 4.771818 4.454191 3.282613 2.136470 2.743516 17 S 5.526821 4.635363 3.227123 2.903678 4.197022 18 O 4.910151 3.743658 2.475267 2.900288 4.313610 19 O 6.682468 5.936298 4.530300 3.902538 4.981428 6 7 8 9 10 6 C 0.000000 7 H 4.794004 0.000000 8 H 2.162349 4.844928 0.000000 9 H 3.401401 2.689360 2.480264 0.000000 10 C 4.302602 1.109563 4.627724 2.640780 0.000000 11 C 3.760874 3.827611 5.385078 4.710072 3.075540 12 H 2.149166 5.376554 4.300587 4.960761 4.718223 13 H 1.088865 5.858758 2.487804 4.299335 5.391179 14 H 4.069516 4.739945 5.835200 5.372022 3.850056 15 H 4.794186 1.807580 4.847212 2.693207 1.109529 16 H 4.067713 4.397683 5.835259 5.374559 3.854276 17 S 5.345240 3.425623 6.582869 5.218016 2.792277 18 O 5.138476 2.014449 5.866886 4.054590 1.425854 19 O 6.274912 4.821935 7.763163 6.599176 4.226305 11 12 13 14 15 11 C 0.000000 12 H 2.637933 0.000000 13 H 4.620110 2.478876 0.000000 14 H 1.107257 2.637905 4.800930 0.000000 15 H 3.824282 5.374781 5.858951 4.388259 0.000000 16 H 1.107261 2.632912 4.798197 1.754790 4.740581 17 S 1.876376 4.509116 6.312853 2.419940 3.424841 18 O 2.666294 4.963518 6.205535 3.390590 2.015188 19 O 2.520026 4.996916 7.135964 2.659449 4.817056 16 17 18 19 16 H 0.000000 17 S 2.419486 0.000000 18 O 3.393174 1.583201 0.000000 19 O 2.662684 1.434618 2.977669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275561 0.239040 0.000343 2 6 0 2.240057 1.166747 -0.000650 3 6 0 0.892922 0.749042 -0.001090 4 6 0 0.590870 -0.618736 -0.000512 5 6 0 1.653214 -1.552430 0.000487 6 6 0 2.978003 -1.131442 0.000920 7 1 0 -0.051847 2.473317 0.899918 8 1 0 4.312031 0.570359 0.000667 9 1 0 2.470561 2.231894 -0.001098 10 6 0 -0.139985 1.833440 -0.002257 11 6 0 -0.782627 -1.174210 -0.001257 12 1 0 1.425433 -2.617524 0.000855 13 1 0 3.786117 -1.861221 0.001666 14 1 0 -0.932977 -1.830283 -0.880449 15 1 0 -0.054370 2.469033 -0.907655 16 1 0 -0.931984 -1.835316 0.874333 17 16 0 -2.246092 0.000113 0.003568 18 8 0 -1.496654 1.394697 0.001522 19 8 0 -3.295044 -0.978545 -0.004175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3619719 0.6596957 0.5190583 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 337.6528181970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000144 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448262327392E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613385 0.000044869 -0.000000015 2 6 0.000744138 0.000485765 0.000006602 3 6 -0.001165363 -0.000272166 -0.000000842 4 6 0.001071139 -0.000173318 0.000001649 5 6 0.000427174 0.000052313 0.000007551 6 6 -0.000189886 -0.000421280 -0.000001740 7 1 -0.000032315 -0.000411500 0.000089526 8 1 0.000140346 -0.000007637 -0.000000642 9 1 -0.000121599 0.000016614 -0.000000302 10 6 0.000392801 -0.001326891 -0.000131216 11 6 0.000386277 0.000178230 -0.000012429 12 1 -0.000164169 -0.000031219 0.000000862 13 1 0.000026352 0.000168263 0.000000446 14 1 -0.000494122 0.000363959 -0.000175445 15 1 -0.000053497 -0.000410244 -0.000092768 16 1 -0.000487063 0.000370870 0.000163426 17 16 0.000291661 -0.002358364 0.000349557 18 8 -0.000375554 0.004126646 0.000013861 19 8 0.000217063 -0.000394910 -0.000218081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004126646 RMS 0.000734353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319494 RMS 0.000379882 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.25D-04 DEPred=-9.91D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 1.4454D+00 9.8461D-02 Trust test= 1.26D+00 RLast= 3.28D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00597 0.01101 0.01392 0.01540 0.02021 Eigenvalues --- 0.02085 0.02149 0.02216 0.02276 0.02321 Eigenvalues --- 0.02686 0.03582 0.04404 0.05275 0.06758 Eigenvalues --- 0.07161 0.08601 0.11143 0.12040 0.12570 Eigenvalues --- 0.12893 0.15870 0.16000 0.16016 0.16033 Eigenvalues --- 0.17738 0.19614 0.22003 0.22720 0.24474 Eigenvalues --- 0.24967 0.28282 0.30466 0.31773 0.33631 Eigenvalues --- 0.33668 0.33687 0.33731 0.36529 0.37230 Eigenvalues --- 0.37230 0.38363 0.40724 0.41452 0.45503 Eigenvalues --- 0.46061 0.48656 0.49431 0.55348 0.64692 Eigenvalues --- 0.99449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.72488717D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37666 -0.37666 Iteration 1 RMS(Cart)= 0.00237171 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62727 0.00036 0.00034 0.00026 0.00060 2.62787 R2 2.65018 -0.00022 -0.00022 -0.00073 -0.00095 2.64923 R3 2.05628 -0.00006 -0.00006 -0.00023 -0.00029 2.05599 R4 2.66529 -0.00044 0.00025 -0.00162 -0.00136 2.66392 R5 2.05943 -0.00008 -0.00022 -0.00018 -0.00041 2.05902 R6 2.64700 -0.00006 0.00110 -0.00066 0.00044 2.64744 R7 2.83006 0.00043 -0.00062 0.00016 -0.00045 2.82961 R8 2.67272 0.00002 -0.00013 -0.00050 -0.00064 2.67208 R9 2.79976 0.00015 0.00074 -0.00065 0.00008 2.79984 R10 2.62685 0.00020 0.00050 0.00004 0.00054 2.62739 R11 2.05825 0.00006 -0.00053 0.00021 -0.00032 2.05793 R12 2.05766 -0.00003 -0.00017 -0.00011 -0.00027 2.05738 R13 2.09677 0.00026 0.00070 0.00004 0.00074 2.09751 R14 2.09671 0.00025 0.00068 0.00003 0.00071 2.09742 R15 2.69447 0.00166 -0.00098 0.00358 0.00260 2.69707 R16 2.09241 0.00048 0.00200 0.00061 0.00261 2.09502 R17 2.09242 0.00047 0.00199 0.00060 0.00259 2.09501 R18 3.54584 0.00000 -0.00327 -0.00084 -0.00411 3.54173 R19 2.99182 -0.00232 -0.00644 -0.00311 -0.00955 2.98227 R20 2.71104 -0.00038 0.00194 -0.00063 0.00131 2.71235 A1 2.08754 -0.00015 0.00010 -0.00058 -0.00047 2.08707 A2 2.10165 -0.00005 0.00044 -0.00059 -0.00015 2.10150 A3 2.09399 0.00021 -0.00055 0.00117 0.00062 2.09461 A4 2.11038 0.00012 -0.00006 0.00049 0.00043 2.11081 A5 2.08822 -0.00016 0.00021 -0.00078 -0.00057 2.08765 A6 2.08458 0.00004 -0.00015 0.00029 0.00014 2.08473 A7 2.08881 0.00019 -0.00012 0.00063 0.00051 2.08933 A8 2.03121 -0.00004 -0.00019 -0.00056 -0.00074 2.03047 A9 2.16316 -0.00016 0.00030 -0.00008 0.00023 2.16339 A10 2.07449 -0.00031 -0.00003 -0.00113 -0.00116 2.07332 A11 2.17245 0.00075 -0.00060 0.00318 0.00257 2.17502 A12 2.03625 -0.00043 0.00064 -0.00204 -0.00140 2.03484 A13 2.11287 0.00026 -0.00006 0.00101 0.00095 2.11382 A14 2.08114 0.00003 -0.00029 0.00041 0.00012 2.08126 A15 2.08917 -0.00029 0.00035 -0.00142 -0.00107 2.08810 A16 2.09228 -0.00011 0.00017 -0.00043 -0.00026 2.09202 A17 2.09150 0.00023 -0.00054 0.00128 0.00074 2.09224 A18 2.09940 -0.00012 0.00038 -0.00086 -0.00048 2.09892 A19 1.94138 0.00006 0.00194 -0.00055 0.00138 1.94276 A20 1.94143 0.00005 0.00196 -0.00061 0.00134 1.94277 A21 2.01909 -0.00092 -0.00313 -0.00295 -0.00608 2.01302 A22 1.90393 -0.00018 0.00120 -0.00118 0.00001 1.90394 A23 1.82438 0.00051 -0.00109 0.00269 0.00160 1.82598 A24 1.82539 0.00053 -0.00100 0.00293 0.00193 1.82732 A25 1.92669 0.00009 -0.00148 0.00005 -0.00142 1.92527 A26 1.92677 0.00012 -0.00143 0.00000 -0.00142 1.92535 A27 2.08106 -0.00081 -0.00043 -0.00302 -0.00346 2.07760 A28 1.82948 -0.00030 0.00015 -0.00281 -0.00268 1.82679 A29 1.84104 0.00050 0.00177 0.00303 0.00479 1.84583 A30 1.84049 0.00047 0.00171 0.00281 0.00451 1.84500 A31 1.75390 0.00044 -0.00050 0.00138 0.00088 1.75478 A32 1.71461 0.00012 0.00064 0.00113 0.00177 1.71638 A33 2.81458 -0.00056 -0.00015 -0.00255 -0.00270 2.81188 A34 2.37669 0.00070 0.00436 0.00148 0.00585 2.38254 D1 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D2 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D3 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D4 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 D6 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14159 D7 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D8 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 D9 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D10 -3.14152 0.00000 -0.00002 0.00002 0.00000 -3.14152 D11 -3.14159 0.00000 -0.00001 -0.00003 -0.00004 3.14156 D12 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00005 D13 -0.00002 0.00000 0.00003 0.00005 0.00008 0.00007 D14 -3.14129 0.00000 0.00006 0.00004 0.00009 -3.14120 D15 3.14151 0.00000 0.00003 0.00003 0.00005 3.14156 D16 0.00023 0.00000 0.00006 0.00001 0.00006 0.00029 D17 -1.06055 0.00007 -0.00169 0.00249 0.00079 -1.05977 D18 1.06574 -0.00007 0.00253 0.00017 0.00270 1.06844 D19 -3.13832 0.00001 0.00049 0.00147 0.00195 -3.13637 D20 2.08110 0.00008 -0.00169 0.00251 0.00082 2.08192 D21 -2.07579 -0.00007 0.00253 0.00019 0.00273 -2.07306 D22 0.00334 0.00002 0.00049 0.00149 0.00197 0.00532 D23 0.00002 0.00000 -0.00002 -0.00007 -0.00008 -0.00006 D24 -3.14150 0.00000 -0.00001 -0.00004 -0.00005 -3.14156 D25 3.14132 0.00000 -0.00004 -0.00005 -0.00009 3.14123 D26 -0.00020 0.00000 -0.00004 -0.00002 -0.00006 -0.00026 D27 2.13057 0.00011 0.00035 0.00056 0.00091 2.13148 D28 -2.13802 -0.00014 -0.00120 -0.00283 -0.00402 -2.14204 D29 -0.00407 -0.00002 -0.00045 -0.00131 -0.00176 -0.00583 D30 -1.01071 0.00012 0.00038 0.00054 0.00092 -1.00980 D31 1.00388 -0.00013 -0.00117 -0.00285 -0.00401 0.99987 D32 3.13783 -0.00002 -0.00042 -0.00133 -0.00175 3.13608 D33 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D34 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D35 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14151 D36 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D37 -0.00303 -0.00001 -0.00073 -0.00187 -0.00261 -0.00564 D38 -2.14402 0.00010 -0.00045 -0.00134 -0.00180 -2.14581 D39 2.13876 -0.00012 -0.00094 -0.00230 -0.00324 2.13552 D40 0.00381 0.00002 0.00026 0.00097 0.00124 0.00505 D41 3.13778 -0.00004 -0.00026 -0.00053 -0.00079 3.13699 D42 -2.17274 0.00005 0.00104 0.00045 0.00150 -2.17124 D43 0.96124 -0.00001 0.00052 -0.00105 -0.00053 0.96070 D44 2.17998 0.00000 -0.00050 0.00124 0.00073 2.18071 D45 -0.96923 -0.00006 -0.00102 -0.00026 -0.00130 -0.97053 D46 -0.00037 0.00000 0.00035 0.00064 0.00099 0.00061 D47 -3.11850 0.00015 0.00194 0.00508 0.00702 -3.11148 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.010552 0.001800 NO RMS Displacement 0.002373 0.001200 NO Predicted change in Energy=-2.911181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480532 -1.765679 0.019968 2 6 0 -4.090026 -1.748923 0.019209 3 6 0 -3.379859 -0.531187 0.019014 4 6 0 -4.081196 0.681592 0.019572 5 6 0 -5.494865 0.650801 0.020403 6 6 0 -6.187212 -0.554913 0.020594 7 1 0 -1.517481 -1.165620 0.919694 8 1 0 -6.019861 -2.710575 0.020082 9 1 0 -3.540238 -2.689631 0.018738 10 6 0 -1.885987 -0.633364 0.018082 11 6 0 -3.447077 2.020648 0.018962 12 1 0 -6.047503 1.589168 0.020809 13 1 0 -7.275905 -0.562400 0.021193 14 1 0 -3.782834 2.605020 -0.861297 15 1 0 -1.518053 -1.157413 -0.888497 16 1 0 -3.789637 2.609125 0.893840 17 16 0 -1.576794 2.141525 0.026881 18 8 0 -1.188604 0.611867 0.024638 19 8 0 -1.460549 3.572088 0.017225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390607 0.000000 3 C 2.436555 1.409687 0.000000 4 C 2.819092 2.430531 1.400966 0.000000 5 C 2.416523 2.780692 2.422880 1.414005 0.000000 6 C 1.401910 2.413265 2.807453 2.442181 1.390356 7 H 4.107962 2.787311 2.163835 3.285582 4.464044 8 H 1.087981 2.156163 3.423352 3.907073 3.402127 9 H 2.149053 1.089587 2.164394 3.414349 3.870278 10 C 3.768674 2.470276 1.497363 2.558917 3.830547 11 C 4.297815 3.824009 2.552721 1.481614 2.463720 12 H 3.402420 3.869699 3.407672 2.165654 1.089010 13 H 2.161306 3.399656 3.896171 3.428364 2.154985 14 H 4.770935 4.452693 3.282245 2.136475 2.743614 15 H 4.110540 2.790853 2.163807 3.282717 4.462149 16 H 4.770922 4.455086 3.285544 2.136524 2.739658 17 S 5.523175 4.631628 3.224049 2.898877 4.192085 18 O 4.906465 3.740536 2.471479 2.893437 4.306439 19 O 6.682218 5.935260 4.529970 3.901636 4.980927 6 7 8 9 10 6 C 0.000000 7 H 4.794552 0.000000 8 H 2.162148 4.844338 0.000000 9 H 3.400514 2.688099 2.479712 0.000000 10 C 4.301941 1.109954 4.626416 2.639087 0.000000 11 C 3.760566 3.832358 5.385508 4.711200 3.079088 12 H 2.148628 5.377541 4.299832 4.959284 4.717825 13 H 1.088719 5.859234 2.488434 4.298875 5.390386 14 H 4.067424 4.745680 5.834095 5.372769 3.854668 15 H 4.794841 1.808210 4.848103 2.694439 1.109905 16 H 4.064733 4.405912 5.834086 5.376320 3.860644 17 S 5.341045 3.426053 6.579040 5.214906 2.792075 18 O 5.132979 2.017113 5.863420 4.053407 1.427230 19 O 6.274830 4.823232 7.762679 6.598048 4.226917 11 12 13 14 15 11 C 0.000000 12 H 2.635980 0.000000 13 H 4.618665 2.477543 0.000000 14 H 1.108638 2.634158 4.797174 0.000000 15 H 3.826838 5.374613 5.859559 4.391569 0.000000 16 H 1.108631 2.626871 4.793135 1.755155 4.745907 17 S 1.874202 4.504705 6.308019 2.422870 3.424085 18 O 2.661842 4.956211 6.199528 3.389332 2.018095 19 O 2.520568 4.997212 7.135290 2.664588 4.815789 16 17 18 19 16 H 0.000000 17 S 2.422177 0.000000 18 O 3.392628 1.578147 0.000000 19 O 2.668408 1.435311 2.972696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.274792 0.237858 0.000671 2 6 0 2.239323 1.166078 -0.000843 3 6 0 0.892575 0.749561 -0.001648 4 6 0 0.588779 -0.618070 -0.000937 5 6 0 1.650800 -1.551620 0.000663 6 6 0 2.976292 -1.131904 0.001453 7 1 0 -0.050433 2.476782 0.898144 8 1 0 4.311161 0.568982 0.001252 9 1 0 2.470705 2.230813 -0.001435 10 6 0 -0.138576 1.835296 -0.003368 11 6 0 -0.784021 -1.175382 -0.002139 12 1 0 1.423101 -2.616559 0.001192 13 1 0 3.783199 -1.862799 0.002641 14 1 0 -0.931547 -1.833096 -0.882326 15 1 0 -0.054616 2.469938 -0.910048 16 1 0 -0.930233 -1.840320 0.872814 17 16 0 -2.243287 0.000682 0.004747 18 8 0 -1.494510 1.389882 0.002579 19 8 0 -3.296556 -0.974328 -0.005239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3644851 0.6603149 0.5195658 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 337.7224040565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000005 0.000197 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448636879280E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420871 -0.000081411 -0.000000354 2 6 0.000317340 0.000124756 0.000006967 3 6 -0.000927881 -0.000224248 -0.000000381 4 6 0.000804244 -0.000223829 0.000011191 5 6 0.000118754 -0.000024999 0.000007504 6 6 -0.000182133 -0.000182658 -0.000001071 7 1 -0.000078308 -0.000111227 -0.000178344 8 1 0.000096776 -0.000068143 -0.000000643 9 1 -0.000053954 -0.000110646 0.000000488 10 6 0.000574610 -0.000702502 -0.000168524 11 6 -0.000654464 0.000496236 -0.000036422 12 1 -0.000215379 0.000084162 0.000000297 13 1 -0.000049846 0.000137489 0.000000056 14 1 -0.000010561 0.000083931 0.000295021 15 1 -0.000103750 -0.000118074 0.000173912 16 1 -0.000003487 0.000100092 -0.000300682 17 16 0.000459565 -0.000203588 0.000472213 18 8 0.000288591 0.001887567 0.000000442 19 8 0.000040754 -0.000862907 -0.000281669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887567 RMS 0.000394458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041556 RMS 0.000224356 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.75D-05 DEPred=-2.91D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.4454D+00 6.3714D-02 Trust test= 1.29D+00 RLast= 2.12D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00593 0.01099 0.01390 0.01539 0.02020 Eigenvalues --- 0.02085 0.02149 0.02216 0.02276 0.02321 Eigenvalues --- 0.02644 0.03345 0.04418 0.05298 0.06575 Eigenvalues --- 0.07128 0.08886 0.11622 0.12075 0.12703 Eigenvalues --- 0.12862 0.15231 0.15990 0.16001 0.16028 Eigenvalues --- 0.16686 0.18707 0.22003 0.22727 0.24460 Eigenvalues --- 0.24902 0.27895 0.29592 0.32178 0.33663 Eigenvalues --- 0.33670 0.33687 0.33802 0.37230 0.37230 Eigenvalues --- 0.37631 0.39547 0.40719 0.41273 0.44518 Eigenvalues --- 0.45842 0.48433 0.49054 0.55531 0.59644 Eigenvalues --- 0.99728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.69926968D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58243 -0.72286 0.14043 Iteration 1 RMS(Cart)= 0.00200326 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62787 0.00034 0.00022 0.00074 0.00096 2.62883 R2 2.64923 0.00006 -0.00047 0.00030 -0.00017 2.64905 R3 2.05599 0.00001 -0.00015 0.00007 -0.00008 2.05591 R4 2.66392 0.00011 -0.00089 0.00068 -0.00021 2.66371 R5 2.05902 0.00007 -0.00015 0.00027 0.00012 2.05914 R6 2.64744 0.00007 -0.00015 0.00048 0.00032 2.64777 R7 2.82961 0.00073 -0.00003 0.00190 0.00187 2.83147 R8 2.67208 0.00031 -0.00032 0.00081 0.00048 2.67257 R9 2.79984 0.00036 -0.00023 0.00111 0.00089 2.80073 R10 2.62739 0.00020 0.00013 0.00053 0.00066 2.62805 R11 2.05793 0.00018 0.00001 0.00046 0.00047 2.05840 R12 2.05738 0.00005 -0.00010 0.00014 0.00005 2.05743 R13 2.09751 -0.00012 0.00017 -0.00059 -0.00042 2.09709 R14 2.09742 -0.00012 0.00016 -0.00060 -0.00044 2.09698 R15 2.69707 0.00104 0.00188 0.00045 0.00234 2.69941 R16 2.09502 -0.00019 0.00078 -0.00058 0.00020 2.09522 R17 2.09501 -0.00018 0.00077 -0.00056 0.00021 2.09522 R18 3.54173 0.00043 -0.00117 0.00057 -0.00061 3.54112 R19 2.98227 -0.00087 -0.00316 -0.00168 -0.00484 2.97743 R20 2.71235 -0.00085 0.00004 -0.00060 -0.00056 2.71179 A1 2.08707 -0.00009 -0.00031 -0.00021 -0.00052 2.08654 A2 2.10150 -0.00008 -0.00025 -0.00043 -0.00069 2.10082 A3 2.09461 0.00017 0.00057 0.00064 0.00121 2.09582 A4 2.11081 0.00007 0.00027 0.00017 0.00045 2.11126 A5 2.08765 -0.00014 -0.00041 -0.00063 -0.00104 2.08660 A6 2.08473 0.00007 0.00014 0.00046 0.00060 2.08533 A7 2.08933 0.00008 0.00034 0.00018 0.00052 2.08984 A8 2.03047 0.00016 -0.00036 0.00064 0.00028 2.03075 A9 2.16339 -0.00024 0.00002 -0.00081 -0.00080 2.16259 A10 2.07332 -0.00020 -0.00067 -0.00057 -0.00124 2.07208 A11 2.17502 0.00041 0.00172 0.00088 0.00260 2.17762 A12 2.03484 -0.00021 -0.00105 -0.00031 -0.00136 2.03348 A13 2.11382 0.00018 0.00058 0.00051 0.00109 2.11491 A14 2.08126 0.00006 0.00018 0.00042 0.00060 2.08186 A15 2.08810 -0.00024 -0.00075 -0.00093 -0.00169 2.08641 A16 2.09202 -0.00005 -0.00021 -0.00008 -0.00029 2.09173 A17 2.09224 0.00017 0.00063 0.00063 0.00126 2.09350 A18 2.09892 -0.00012 -0.00042 -0.00055 -0.00097 2.09795 A19 1.94276 -0.00002 0.00008 0.00053 0.00061 1.94337 A20 1.94277 -0.00003 0.00005 0.00047 0.00052 1.94329 A21 2.01302 -0.00020 -0.00237 -0.00022 -0.00259 2.01042 A22 1.90394 -0.00010 -0.00044 -0.00042 -0.00086 1.90308 A23 1.82598 0.00016 0.00134 -0.00043 0.00091 1.82689 A24 1.82732 0.00020 0.00150 -0.00003 0.00147 1.82879 A25 1.92527 0.00017 -0.00028 0.00120 0.00092 1.92619 A26 1.92535 0.00020 -0.00030 0.00112 0.00083 1.92618 A27 2.07760 -0.00038 -0.00185 -0.00108 -0.00292 2.07467 A28 1.82679 -0.00021 -0.00162 -0.00140 -0.00302 1.82378 A29 1.84583 0.00013 0.00213 0.00014 0.00227 1.84811 A30 1.84500 0.00010 0.00199 -0.00015 0.00184 1.84684 A31 1.75478 0.00030 0.00070 0.00076 0.00145 1.75623 A32 1.71638 0.00001 0.00079 -0.00008 0.00071 1.71709 A33 2.81188 -0.00031 -0.00152 -0.00075 -0.00227 2.80962 A34 2.38254 0.00010 0.00178 0.00045 0.00223 2.38477 D1 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00007 D2 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D3 3.14156 0.00000 -0.00001 -0.00002 -0.00004 3.14152 D4 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D5 0.00004 0.00000 0.00001 0.00000 0.00002 0.00006 D6 -3.14159 0.00000 0.00002 -0.00001 0.00001 -3.14158 D7 -3.14156 0.00000 0.00001 0.00002 0.00002 -3.14153 D8 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 D9 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 D10 -3.14152 0.00001 0.00001 0.00012 0.00013 -3.14139 D11 3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14153 D12 0.00005 0.00000 0.00000 0.00010 0.00010 0.00015 D13 0.00007 0.00000 0.00004 0.00001 0.00004 0.00011 D14 -3.14120 0.00000 0.00003 0.00010 0.00013 -3.14107 D15 3.14156 -0.00001 0.00002 -0.00012 -0.00010 3.14146 D16 0.00029 0.00000 0.00001 -0.00002 -0.00001 0.00029 D17 -1.05977 0.00008 0.00109 0.00166 0.00275 -1.05701 D18 1.06844 -0.00008 0.00063 0.00182 0.00245 1.07089 D19 -3.13637 0.00002 0.00095 0.00198 0.00293 -3.13343 D20 2.08192 0.00009 0.00110 0.00178 0.00289 2.08481 D21 -2.07306 -0.00008 0.00065 0.00194 0.00258 -2.07048 D22 0.00532 0.00002 0.00097 0.00210 0.00307 0.00838 D23 -0.00006 0.00000 -0.00004 -0.00001 -0.00005 -0.00012 D24 -3.14156 0.00000 -0.00003 0.00002 0.00000 -3.14156 D25 3.14123 0.00000 -0.00004 -0.00010 -0.00014 3.14110 D26 -0.00026 0.00000 -0.00002 -0.00006 -0.00009 -0.00035 D27 2.13148 0.00001 0.00040 -0.00150 -0.00111 2.13037 D28 -2.14204 -0.00004 -0.00190 -0.00186 -0.00376 -2.14580 D29 -0.00583 -0.00003 -0.00086 -0.00191 -0.00277 -0.00860 D30 -1.00980 0.00001 0.00039 -0.00141 -0.00102 -1.01082 D31 0.99987 -0.00003 -0.00190 -0.00176 -0.00367 0.99620 D32 3.13608 -0.00002 -0.00086 -0.00182 -0.00269 3.13340 D33 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 D34 -3.14155 0.00000 0.00001 0.00002 0.00003 -3.14151 D35 3.14151 0.00000 0.00000 -0.00003 -0.00002 3.14148 D36 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00007 D37 -0.00564 -0.00001 -0.00124 -0.00245 -0.00369 -0.00934 D38 -2.14581 0.00001 -0.00088 -0.00267 -0.00354 -2.14936 D39 2.13552 -0.00003 -0.00154 -0.00201 -0.00355 2.13197 D40 0.00505 0.00003 0.00063 0.00155 0.00218 0.00723 D41 3.13699 -0.00005 -0.00036 -0.00071 -0.00109 3.13590 D42 -2.17124 -0.00004 0.00049 0.00059 0.00109 -2.17015 D43 0.96070 -0.00012 -0.00050 -0.00166 -0.00218 0.95852 D44 2.18071 0.00011 0.00061 0.00216 0.00278 2.18349 D45 -0.97053 0.00003 -0.00038 -0.00010 -0.00049 -0.97102 D46 0.00061 -0.00001 0.00045 0.00065 0.00109 0.00171 D47 -3.11148 0.00020 0.00336 0.00748 0.01083 -3.10065 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.007376 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-9.497031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481201 -1.766096 0.020482 2 6 0 -4.090188 -1.749279 0.019427 3 6 0 -3.379580 -0.531927 0.018896 4 6 0 -4.079877 0.681649 0.019416 5 6 0 -5.493792 0.650410 0.020600 6 6 0 -6.187248 -0.555066 0.021106 7 1 0 -1.515614 -1.168881 0.917241 8 1 0 -6.019824 -2.711345 0.020818 9 1 0 -3.541314 -2.690595 0.018959 10 6 0 -1.884736 -0.634368 0.017492 11 6 0 -3.447799 2.022190 0.018310 12 1 0 -6.047410 1.588489 0.020984 13 1 0 -7.275977 -0.560654 0.021943 14 1 0 -3.783390 2.606229 -0.862364 15 1 0 -1.516541 -1.156158 -0.890000 16 1 0 -3.793540 2.612446 0.890874 17 16 0 -1.577709 2.140722 0.030162 18 8 0 -1.189817 0.613631 0.027523 19 8 0 -1.458656 3.570732 0.017243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391116 0.000000 3 C 2.437209 1.409577 0.000000 4 C 2.820491 2.430950 1.401137 0.000000 5 C 2.416539 2.780038 2.422358 1.414261 0.000000 6 C 1.401818 2.413257 2.807764 2.443457 1.390703 7 H 4.109346 2.787715 2.164971 3.287247 4.465387 8 H 1.087938 2.156170 3.423558 3.908427 3.402662 9 H 2.148922 1.089651 2.164717 3.414979 3.869688 10 C 3.770329 2.471244 1.498351 2.559404 3.830920 11 C 4.299516 3.825786 2.555028 1.482084 2.463305 12 H 3.402034 3.869292 3.407857 2.166459 1.089259 13 H 2.162015 3.400307 3.896504 3.429049 2.154729 14 H 4.772756 4.454450 3.284464 2.137626 2.744144 15 H 4.113336 2.793297 2.164872 3.282570 4.462221 16 H 4.772569 4.457809 3.289194 2.137617 2.738215 17 S 5.522732 4.630849 3.223339 2.896524 4.190087 18 O 4.907049 3.741064 2.471324 2.890872 4.304138 19 O 6.683010 5.935274 4.530096 3.900975 4.981026 6 7 8 9 10 6 C 0.000000 7 H 4.796247 0.000000 8 H 2.162769 4.844653 0.000000 9 H 3.400214 2.688118 2.478597 0.000000 10 C 4.303245 1.109731 4.627396 2.640515 0.000000 11 C 3.761228 3.837232 5.387176 4.713712 3.082283 12 H 2.148112 5.379920 4.299923 4.958940 4.719000 13 H 1.088743 5.861166 2.490661 4.299345 5.391746 14 H 4.068518 4.749868 5.835943 5.375097 3.857525 15 H 4.796554 1.807286 4.850541 2.698223 1.109673 16 H 4.064415 4.414530 5.835759 5.380158 3.866281 17 S 5.339963 3.426986 6.578375 5.215121 2.792051 18 O 5.132272 2.018686 5.863828 4.055554 1.428466 19 O 6.275493 4.824642 7.763295 6.598612 4.226631 11 12 13 14 15 11 C 0.000000 12 H 2.635541 0.000000 13 H 4.618012 2.475519 0.000000 14 H 1.108742 2.634745 4.796801 0.000000 15 H 3.828405 5.375106 5.861516 4.392599 0.000000 16 H 1.108741 2.623952 4.790717 1.753278 4.749591 17 S 1.873880 4.503695 6.306167 2.424526 3.423428 18 O 2.661317 4.954453 6.198412 3.389538 2.020087 19 O 2.520848 4.998596 7.135096 2.666152 4.813516 16 17 18 19 16 H 0.000000 17 S 2.423480 0.000000 18 O 3.394114 1.575586 0.000000 19 O 2.670810 1.435016 2.969314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275470 0.237442 0.001269 2 6 0 2.239619 1.165995 -0.001012 3 6 0 0.892793 0.750105 -0.002450 4 6 0 0.587644 -0.617399 -0.001595 5 6 0 1.650117 -1.550822 0.000840 6 6 0 2.976279 -1.132076 0.002234 7 1 0 -0.049870 2.480464 0.894403 8 1 0 4.311568 0.569267 0.002298 9 1 0 2.472122 2.230552 -0.001746 10 6 0 -0.138857 1.836726 -0.005145 11 6 0 -0.784675 -1.177139 -0.003566 12 1 0 1.423298 -2.616204 0.001494 13 1 0 3.781902 -1.864422 0.004029 14 1 0 -0.931874 -1.834663 -0.884079 15 1 0 -0.056341 2.469700 -0.912839 16 1 0 -0.930014 -1.845364 0.869165 17 16 0 -2.242177 0.000575 0.006614 18 8 0 -1.494869 1.387656 0.003988 19 8 0 -3.297168 -0.972095 -0.006740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3649718 0.6603459 0.5196049 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 337.7132142638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000007 0.000037 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448776639828E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030184 0.000068423 -0.000001249 2 6 0.000015916 0.000128423 0.000009431 3 6 -0.000234917 -0.000158750 -0.000003304 4 6 0.000218559 -0.000048909 0.000015696 5 6 0.000063205 -0.000097578 0.000010311 6 6 0.000072036 -0.000025323 -0.000000746 7 1 -0.000079880 0.000033699 -0.000138511 8 1 0.000039170 -0.000013969 -0.000000302 9 1 -0.000006067 -0.000030094 0.000001416 10 6 0.000049968 -0.000173999 -0.000225214 11 6 -0.000836274 0.000071665 -0.000053525 12 1 -0.000057290 0.000038594 0.000000115 13 1 -0.000010691 0.000035601 -0.000000212 14 1 0.000125288 -0.000083455 0.000261040 15 1 -0.000112679 0.000024973 0.000136437 16 1 0.000131872 -0.000051174 -0.000267371 17 16 0.000418215 0.000408754 0.000661998 18 8 0.000218312 0.000421071 -0.000018704 19 8 0.000015439 -0.000547949 -0.000387306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836274 RMS 0.000216403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541270 RMS 0.000104709 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.40D-05 DEPred=-9.50D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.4454D+00 5.8359D-02 Trust test= 1.47D+00 RLast= 1.95D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00544 0.01082 0.01368 0.01529 0.02013 Eigenvalues --- 0.02070 0.02132 0.02149 0.02216 0.02282 Eigenvalues --- 0.02322 0.02918 0.04423 0.05304 0.06810 Eigenvalues --- 0.07046 0.08801 0.11844 0.11936 0.12616 Eigenvalues --- 0.12845 0.15406 0.16000 0.16009 0.16026 Eigenvalues --- 0.18477 0.19196 0.22003 0.22724 0.24447 Eigenvalues --- 0.24676 0.28229 0.29548 0.32461 0.33592 Eigenvalues --- 0.33669 0.33684 0.33716 0.36091 0.37230 Eigenvalues --- 0.37231 0.38227 0.40906 0.41496 0.44101 Eigenvalues --- 0.46128 0.48573 0.48965 0.54594 0.60450 Eigenvalues --- 0.96889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.47378461D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38618 -0.22896 -0.26407 0.10685 Iteration 1 RMS(Cart)= 0.00224242 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 -0.00005 0.00037 -0.00002 0.00035 2.62918 R2 2.64905 -0.00007 -0.00015 -0.00021 -0.00036 2.64869 R3 2.05591 -0.00001 -0.00006 -0.00004 -0.00010 2.05581 R4 2.66371 -0.00011 -0.00037 -0.00013 -0.00050 2.66322 R5 2.05914 0.00002 0.00005 0.00004 0.00009 2.05923 R6 2.64777 -0.00010 -0.00012 0.00006 -0.00006 2.64770 R7 2.83147 0.00005 0.00083 -0.00009 0.00074 2.83221 R8 2.67257 -0.00003 0.00012 -0.00001 0.00011 2.67268 R9 2.80073 -0.00006 0.00015 -0.00007 0.00008 2.80081 R10 2.62805 -0.00007 0.00020 -0.00001 0.00019 2.62823 R11 2.05840 0.00006 0.00028 0.00008 0.00036 2.05876 R12 2.05743 0.00001 0.00002 -0.00001 0.00001 2.05744 R13 2.09709 -0.00016 -0.00024 -0.00034 -0.00058 2.09651 R14 2.09698 -0.00016 -0.00025 -0.00036 -0.00061 2.09637 R15 2.69941 0.00030 0.00159 0.00023 0.00182 2.70123 R16 2.09522 -0.00029 -0.00008 -0.00051 -0.00059 2.09463 R17 2.09522 -0.00028 -0.00008 -0.00047 -0.00055 2.09467 R18 3.54112 0.00045 0.00005 0.00068 0.00073 3.54185 R19 2.97743 -0.00019 -0.00154 -0.00145 -0.00299 2.97444 R20 2.71179 -0.00054 -0.00056 -0.00022 -0.00078 2.71101 A1 2.08654 -0.00001 -0.00031 0.00000 -0.00030 2.08624 A2 2.10082 -0.00004 -0.00041 -0.00014 -0.00056 2.10026 A3 2.09582 0.00005 0.00072 0.00014 0.00086 2.09669 A4 2.11126 0.00001 0.00026 -0.00004 0.00022 2.11148 A5 2.08660 -0.00003 -0.00055 -0.00008 -0.00063 2.08597 A6 2.08533 0.00002 0.00029 0.00011 0.00041 2.08573 A7 2.08984 0.00003 0.00032 0.00011 0.00043 2.09027 A8 2.03075 0.00003 0.00004 0.00018 0.00022 2.03097 A9 2.16259 -0.00006 -0.00036 -0.00029 -0.00065 2.16194 A10 2.07208 -0.00003 -0.00065 -0.00016 -0.00081 2.07127 A11 2.17762 0.00009 0.00158 0.00012 0.00169 2.17932 A12 2.03348 -0.00006 -0.00093 0.00004 -0.00088 2.03260 A13 2.11491 0.00002 0.00059 0.00004 0.00063 2.11554 A14 2.08186 0.00002 0.00033 0.00007 0.00040 2.08226 A15 2.08641 -0.00004 -0.00092 -0.00011 -0.00102 2.08539 A16 2.09173 -0.00001 -0.00020 0.00004 -0.00016 2.09157 A17 2.09350 0.00004 0.00076 0.00007 0.00082 2.09432 A18 2.09795 -0.00003 -0.00056 -0.00011 -0.00066 2.09729 A19 1.94337 -0.00006 -0.00010 0.00007 -0.00002 1.94335 A20 1.94329 -0.00008 -0.00014 -0.00001 -0.00014 1.94315 A21 2.01042 0.00011 -0.00107 0.00003 -0.00104 2.00938 A22 1.90308 0.00001 -0.00067 0.00013 -0.00054 1.90254 A23 1.82689 -0.00001 0.00091 -0.00041 0.00050 1.82739 A24 1.82879 0.00004 0.00115 0.00018 0.00134 1.83013 A25 1.92619 0.00007 0.00055 0.00061 0.00115 1.92734 A26 1.92618 0.00011 0.00050 0.00051 0.00102 1.92720 A27 2.07467 -0.00006 -0.00155 -0.00017 -0.00172 2.07295 A28 1.82378 -0.00005 -0.00163 -0.00034 -0.00196 1.82182 A29 1.84811 -0.00001 0.00113 -0.00014 0.00099 1.84910 A30 1.84684 -0.00006 0.00094 -0.00056 0.00038 1.84721 A31 1.75623 0.00001 0.00084 -0.00012 0.00071 1.75694 A32 1.71709 0.00009 0.00037 0.00009 0.00044 1.71753 A33 2.80962 -0.00010 -0.00126 -0.00011 -0.00138 2.80824 A34 2.38477 -0.00010 0.00054 0.00039 0.00093 2.38570 D1 -0.00007 0.00000 -0.00002 -0.00003 -0.00005 -0.00011 D2 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14155 D3 3.14152 0.00000 -0.00002 -0.00002 -0.00004 3.14148 D4 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D5 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D6 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D7 -3.14153 0.00000 0.00001 -0.00001 0.00000 -3.14153 D8 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 D9 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D10 -3.14139 0.00001 0.00006 0.00013 0.00018 -3.14121 D11 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14153 D12 0.00015 0.00001 0.00004 0.00012 0.00016 0.00031 D13 0.00011 0.00000 0.00002 0.00000 0.00002 0.00013 D14 -3.14107 0.00001 0.00005 0.00006 0.00011 -3.14096 D15 3.14146 -0.00001 -0.00004 -0.00010 -0.00014 3.14132 D16 0.00029 0.00000 -0.00001 -0.00004 -0.00005 0.00023 D17 -1.05701 0.00004 0.00167 0.00259 0.00425 -1.05276 D18 1.07089 -0.00005 0.00065 0.00279 0.00344 1.07433 D19 -3.13343 0.00002 0.00130 0.00304 0.00435 -3.12909 D20 2.08481 0.00005 0.00172 0.00269 0.00442 2.08922 D21 -2.07048 -0.00004 0.00071 0.00290 0.00360 -2.06687 D22 0.00838 0.00003 0.00136 0.00315 0.00451 0.01289 D23 -0.00012 0.00000 -0.00003 -0.00003 -0.00006 -0.00018 D24 -3.14156 0.00000 -0.00001 0.00001 0.00000 -3.14156 D25 3.14110 0.00000 -0.00005 -0.00009 -0.00014 3.14095 D26 -0.00035 -0.00001 -0.00003 -0.00005 -0.00008 -0.00043 D27 2.13037 -0.00004 -0.00038 -0.00274 -0.00313 2.12724 D28 -2.14580 0.00000 -0.00174 -0.00249 -0.00424 -2.15004 D29 -0.00860 -0.00004 -0.00122 -0.00294 -0.00417 -0.01277 D30 -1.01082 -0.00003 -0.00036 -0.00268 -0.00304 -1.01386 D31 0.99620 0.00000 -0.00172 -0.00243 -0.00415 0.99204 D32 3.13340 -0.00003 -0.00119 -0.00289 -0.00408 3.12931 D33 0.00004 0.00000 0.00002 0.00003 0.00004 0.00008 D34 -3.14151 0.00000 0.00002 0.00003 0.00004 -3.14147 D35 3.14148 0.00000 -0.00001 -0.00001 -0.00002 3.14146 D36 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00008 D37 -0.00934 -0.00001 -0.00163 -0.00354 -0.00517 -0.01451 D38 -2.14936 0.00000 -0.00152 -0.00335 -0.00487 -2.15422 D39 2.13197 -0.00002 -0.00162 -0.00340 -0.00502 2.12695 D40 0.00723 0.00004 0.00096 0.00247 0.00343 0.01066 D41 3.13590 -0.00006 -0.00047 -0.00105 -0.00154 3.13436 D42 -2.17015 0.00001 0.00036 0.00189 0.00226 -2.16788 D43 0.95852 -0.00010 -0.00107 -0.00162 -0.00271 0.95581 D44 2.18349 0.00010 0.00133 0.00255 0.00389 2.18738 D45 -0.97102 -0.00001 -0.00010 -0.00096 -0.00108 -0.97211 D46 0.00171 -0.00002 0.00048 0.00079 0.00126 0.00297 D47 -3.10065 0.00029 0.00473 0.01145 0.01616 -3.08449 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.009432 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-5.036518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481410 -1.766275 0.021283 2 6 0 -4.090214 -1.749361 0.019764 3 6 0 -3.379553 -0.532347 0.018670 4 6 0 -4.079126 0.681608 0.019131 5 6 0 -5.493093 0.650044 0.020856 6 6 0 -6.187075 -0.555243 0.021872 7 1 0 -1.515109 -1.172709 0.913806 8 1 0 -6.019414 -2.711815 0.022014 9 1 0 -3.541845 -2.691024 0.019344 10 6 0 -1.884315 -0.634710 0.016553 11 6 0 -3.448521 2.022889 0.017323 12 1 0 -6.047397 1.587939 0.021197 13 1 0 -7.275816 -0.559678 0.023079 14 1 0 -3.781854 2.605928 -0.864479 15 1 0 -1.516574 -1.153383 -0.892512 16 1 0 -3.797129 2.615316 0.886900 17 16 0 -1.578023 2.140346 0.035153 18 8 0 -1.190307 0.614845 0.031667 19 8 0 -1.457439 3.569763 0.017490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391300 0.000000 3 C 2.437291 1.409313 0.000000 4 C 2.821089 2.430995 1.401103 0.000000 5 C 2.416347 2.779427 2.421798 1.414321 0.000000 6 C 1.401629 2.413038 2.807617 2.444025 1.390801 7 H 4.108584 2.786217 2.165060 3.288331 4.465887 8 H 1.087885 2.155954 3.423296 3.908971 3.402809 9 H 2.148739 1.089696 2.164769 3.415160 3.869122 10 C 3.770883 2.471527 1.498740 2.559276 3.830652 11 C 4.300049 3.826440 2.556167 1.482127 2.462720 12 H 3.401631 3.868868 3.407787 2.166918 1.089450 13 H 2.162354 3.400503 3.896361 3.429233 2.154421 14 H 4.773806 4.454830 3.284900 2.138256 2.745476 15 H 4.114680 2.794827 2.164863 3.280999 4.460862 16 H 4.773305 4.459622 3.291804 2.138170 2.736535 17 S 5.522528 4.630460 3.223208 2.895459 4.189150 18 O 4.907484 3.741532 2.471642 2.889617 4.302943 19 O 6.683237 5.935030 4.530103 3.900600 4.981092 6 7 8 9 10 6 C 0.000000 7 H 4.796257 0.000000 8 H 2.163080 4.842820 0.000000 9 H 3.399825 2.685703 2.477658 0.000000 10 C 4.303497 1.109423 4.627466 2.641182 0.000000 11 C 3.761178 3.841043 5.387665 4.714837 3.083760 12 H 2.147729 5.381409 4.299846 4.958560 4.719263 13 H 1.088751 5.861310 2.492036 4.299441 5.392027 14 H 4.069853 4.751687 5.837031 5.375541 3.857279 15 H 4.796608 1.806423 4.851870 2.701397 1.109349 16 H 4.063565 4.422383 5.836515 5.382849 3.870275 17 S 5.339451 3.428166 6.577962 5.215264 2.791970 18 O 5.131948 2.019657 5.864045 4.056926 1.429427 19 O 6.275759 4.826774 7.763366 6.598651 4.226087 11 12 13 14 15 11 C 0.000000 12 H 2.635024 0.000000 13 H 4.617128 2.474121 0.000000 14 H 1.108431 2.636931 4.797560 0.000000 15 H 3.827391 5.373832 5.861712 4.389157 0.000000 16 H 1.108450 2.620811 4.788323 1.751471 4.750824 17 S 1.874267 4.503404 6.305166 2.425485 3.422424 18 O 2.661264 4.953619 6.197822 3.388747 2.021679 19 O 2.521354 4.999535 7.134832 2.666412 4.810375 16 17 18 19 16 H 0.000000 17 S 2.423943 0.000000 18 O 3.395413 1.574004 0.000000 19 O 2.672264 1.434603 2.967002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275730 0.237304 0.002247 2 6 0 2.239685 1.165912 -0.001195 3 6 0 0.893047 0.750311 -0.003670 4 6 0 0.587103 -0.616981 -0.002646 5 6 0 1.649830 -1.550203 0.001038 6 6 0 2.976250 -1.131957 0.003409 7 1 0 -0.048041 2.483743 0.889106 8 1 0 4.311570 0.569759 0.004032 9 1 0 2.472798 2.230382 -0.002060 10 6 0 -0.138939 1.837144 -0.007815 11 6 0 -0.784632 -1.178259 -0.005766 12 1 0 1.423636 -2.615912 0.001834 13 1 0 3.781098 -1.865162 0.006118 14 1 0 -0.932436 -1.833752 -0.887299 15 1 0 -0.057798 2.467273 -0.917215 16 1 0 -0.929705 -1.849791 0.864096 17 16 0 -2.241715 0.000535 0.009448 18 8 0 -1.495343 1.386323 0.005930 19 8 0 -3.297424 -0.970664 -0.008853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3657280 0.6603558 0.5196461 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 337.7185464808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000009 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448859547678E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129790 0.000026725 -0.000001772 2 6 -0.000118239 -0.000034770 0.000013123 3 6 0.000251342 -0.000001909 -0.000004799 4 6 -0.000204703 0.000105714 0.000025131 5 6 -0.000036789 -0.000018932 0.000014654 6 6 0.000075632 0.000078634 -0.000000640 7 1 0.000006377 0.000107490 -0.000033585 8 1 -0.000022686 0.000001962 -0.000000455 9 1 0.000026530 0.000006764 0.000001699 10 6 -0.000139381 0.000207432 -0.000312267 11 6 -0.000594221 -0.000130682 -0.000072199 12 1 0.000045435 0.000004039 -0.000000319 13 1 -0.000004441 -0.000033519 -0.000000626 14 1 0.000129222 -0.000130206 0.000085864 15 1 -0.000038417 0.000097694 0.000034123 16 1 0.000134711 -0.000075612 -0.000099960 17 16 0.000261012 0.000575700 0.000939041 18 8 0.000084134 -0.000598981 -0.000041712 19 8 0.000014691 -0.000187545 -0.000545302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939041 RMS 0.000221042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410161 RMS 0.000094366 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -8.29D-06 DEPred=-5.04D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.4454D+00 7.4348D-02 Trust test= 1.65D+00 RLast= 2.48D-02 DXMaxT set to 8.59D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00930 0.01207 0.01459 0.01588 Eigenvalues --- 0.02022 0.02087 0.02148 0.02216 0.02278 Eigenvalues --- 0.02321 0.02864 0.04425 0.05306 0.06795 Eigenvalues --- 0.07191 0.08583 0.11287 0.11876 0.12668 Eigenvalues --- 0.12842 0.15901 0.16001 0.16026 0.16060 Eigenvalues --- 0.18554 0.21112 0.22003 0.22732 0.24513 Eigenvalues --- 0.25188 0.28673 0.31850 0.32565 0.33667 Eigenvalues --- 0.33680 0.33694 0.34057 0.37221 0.37230 Eigenvalues --- 0.37699 0.38521 0.40925 0.41774 0.46104 Eigenvalues --- 0.47697 0.48730 0.53046 0.54672 0.78776 Eigenvalues --- 0.99643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.01091275D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.01078 3.46607 -1.08223 -0.71421 0.34115 Iteration 1 RMS(Cart)= 0.00086663 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62918 -0.00010 0.00061 -0.00026 0.00035 2.62953 R2 2.64869 0.00001 0.00032 -0.00066 -0.00034 2.64835 R3 2.05581 0.00001 0.00003 -0.00013 -0.00011 2.05570 R4 2.66322 -0.00001 -0.00004 -0.00043 -0.00047 2.66274 R5 2.05923 0.00001 0.00005 0.00008 0.00013 2.05936 R6 2.64770 -0.00001 -0.00023 -0.00003 -0.00026 2.64744 R7 2.83221 -0.00016 0.00163 -0.00054 0.00109 2.83329 R8 2.67268 -0.00009 0.00036 -0.00008 0.00027 2.67295 R9 2.80081 -0.00017 0.00050 -0.00013 0.00037 2.80119 R10 2.62823 -0.00007 0.00033 -0.00017 0.00015 2.62839 R11 2.05876 -0.00002 0.00032 0.00019 0.00051 2.05927 R12 2.05744 0.00000 0.00008 -0.00005 0.00004 2.05748 R13 2.09651 -0.00008 0.00020 -0.00091 -0.00071 2.09580 R14 2.09637 -0.00009 0.00024 -0.00094 -0.00070 2.09566 R15 2.70123 -0.00030 0.00161 0.00055 0.00215 2.70337 R16 2.09463 -0.00018 0.00063 -0.00131 -0.00068 2.09395 R17 2.09467 -0.00016 0.00057 -0.00125 -0.00068 2.09399 R18 3.54185 0.00036 -0.00093 0.00148 0.00055 3.54240 R19 2.97444 0.00026 0.00124 -0.00354 -0.00231 2.97213 R20 2.71101 -0.00018 -0.00051 -0.00028 -0.00079 2.71021 A1 2.08624 0.00003 -0.00042 0.00006 -0.00036 2.08587 A2 2.10026 0.00001 -0.00033 -0.00032 -0.00066 2.09960 A3 2.09669 -0.00004 0.00075 0.00027 0.00102 2.09771 A4 2.11148 -0.00003 0.00042 -0.00013 0.00029 2.11177 A5 2.08597 0.00004 -0.00066 -0.00012 -0.00078 2.08519 A6 2.08573 -0.00001 0.00024 0.00026 0.00049 2.08622 A7 2.09027 -0.00004 0.00019 0.00028 0.00048 2.09075 A8 2.03097 -0.00003 -0.00015 0.00052 0.00037 2.03134 A9 2.16194 0.00006 -0.00004 -0.00081 -0.00085 2.16109 A10 2.07127 0.00008 -0.00058 -0.00035 -0.00092 2.07035 A11 2.17932 -0.00015 0.00188 0.00008 0.00196 2.18127 A12 2.03260 0.00007 -0.00130 0.00027 -0.00104 2.03156 A13 2.11554 -0.00006 0.00074 0.00000 0.00073 2.11627 A14 2.08226 -0.00001 0.00037 0.00018 0.00055 2.08281 A15 2.08539 0.00007 -0.00111 -0.00018 -0.00129 2.08410 A16 2.09157 0.00002 -0.00035 0.00014 -0.00021 2.09136 A17 2.09432 -0.00004 0.00095 0.00006 0.00101 2.09533 A18 2.09729 0.00003 -0.00060 -0.00020 -0.00080 2.09649 A19 1.94335 -0.00002 -0.00030 0.00001 -0.00028 1.94307 A20 1.94315 -0.00005 -0.00022 -0.00012 -0.00032 1.94283 A21 2.00938 0.00022 -0.00111 0.00029 -0.00083 2.00855 A22 1.90254 0.00005 -0.00125 0.00030 -0.00094 1.90160 A23 1.82739 -0.00014 0.00189 -0.00069 0.00120 1.82859 A24 1.83013 -0.00007 0.00108 0.00020 0.00128 1.83141 A25 1.92734 -0.00002 -0.00017 0.00139 0.00121 1.92855 A26 1.92720 0.00003 -0.00008 0.00125 0.00119 1.92839 A27 2.07295 0.00011 -0.00170 -0.00003 -0.00171 2.07124 A28 1.82182 0.00005 -0.00158 -0.00068 -0.00225 1.81957 A29 1.84910 -0.00006 0.00150 -0.00077 0.00074 1.84984 A30 1.84721 -0.00013 0.00206 -0.00141 0.00064 1.84785 A31 1.75694 -0.00009 0.00146 -0.00064 0.00082 1.75776 A32 1.71753 0.00011 0.00022 -0.00045 -0.00024 1.71729 A33 2.80824 -0.00002 -0.00140 0.00080 -0.00060 2.80764 A34 2.38570 -0.00015 -0.00039 0.00101 0.00060 2.38630 D1 -0.00011 0.00000 0.00004 -0.00005 -0.00001 -0.00013 D2 3.14155 0.00000 0.00005 -0.00007 -0.00002 3.14154 D3 3.14148 0.00000 0.00002 -0.00002 0.00000 3.14148 D4 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00004 D5 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D6 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D7 -3.14153 0.00000 0.00002 -0.00003 -0.00001 -3.14153 D8 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00003 D9 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 D10 -3.14121 0.00001 -0.00016 0.00016 0.00000 -3.14121 D11 3.14153 0.00000 -0.00006 0.00006 0.00000 3.14154 D12 0.00031 0.00001 -0.00017 0.00017 0.00001 0.00032 D13 0.00013 -0.00001 0.00002 0.00000 0.00002 0.00015 D14 -3.14096 0.00001 -0.00006 0.00004 -0.00001 -3.14097 D15 3.14132 -0.00002 0.00014 -0.00012 0.00002 3.14134 D16 0.00023 0.00000 0.00006 -0.00008 -0.00001 0.00022 D17 -1.05276 -0.00001 -0.00273 0.00391 0.00119 -1.05157 D18 1.07433 0.00001 -0.00464 0.00422 -0.00043 1.07390 D19 -3.12909 0.00003 -0.00419 0.00460 0.00042 -3.12866 D20 2.08922 0.00000 -0.00285 0.00403 0.00119 2.09041 D21 -2.06687 0.00002 -0.00476 0.00434 -0.00043 -2.06730 D22 0.01289 0.00005 -0.00431 0.00472 0.00042 0.01332 D23 -0.00018 0.00001 0.00002 -0.00005 -0.00002 -0.00020 D24 -3.14156 0.00001 -0.00002 -0.00001 -0.00003 -3.14159 D25 3.14095 -0.00001 0.00009 -0.00009 0.00000 3.14096 D26 -0.00043 -0.00001 0.00005 -0.00005 0.00000 -0.00043 D27 2.12724 -0.00007 0.00470 -0.00421 0.00048 2.12772 D28 -2.15004 0.00000 0.00264 -0.00348 -0.00086 -2.15090 D29 -0.01277 -0.00006 0.00410 -0.00435 -0.00027 -0.01304 D30 -1.01386 -0.00005 0.00462 -0.00417 0.00045 -1.01341 D31 0.99204 0.00002 0.00257 -0.00344 -0.00088 0.99116 D32 3.12931 -0.00004 0.00402 -0.00431 -0.00029 3.12902 D33 0.00008 0.00000 -0.00003 0.00004 0.00001 0.00009 D34 -3.14147 0.00000 -0.00003 0.00003 -0.00001 -3.14147 D35 3.14146 0.00000 0.00001 0.00001 0.00002 3.14148 D36 -0.00008 0.00000 0.00001 -0.00001 0.00000 -0.00008 D37 -0.01451 -0.00002 0.00471 -0.00537 -0.00066 -0.01517 D38 -2.15422 -0.00003 0.00438 -0.00506 -0.00066 -2.15489 D39 2.12695 0.00000 0.00457 -0.00519 -0.00064 2.12630 D40 0.01066 0.00006 -0.00350 0.00361 0.00012 0.01078 D41 3.13436 -0.00008 0.00146 -0.00164 -0.00024 3.13411 D42 -2.16788 0.00007 -0.00334 0.00242 -0.00091 -2.16879 D43 0.95581 -0.00008 0.00162 -0.00284 -0.00127 0.95454 D44 2.18738 0.00008 -0.00306 0.00407 0.00103 2.18842 D45 -0.97211 -0.00007 0.00190 -0.00118 0.00067 -0.97143 D46 0.00297 -0.00003 -0.00089 0.00127 0.00037 0.00333 D47 -3.08449 0.00041 -0.01588 0.01730 0.00137 -3.08312 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002874 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-1.343663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481720 -1.766476 0.021334 2 6 0 -4.090339 -1.749511 0.019788 3 6 0 -3.379496 -0.532892 0.018648 4 6 0 -4.078114 0.681454 0.019087 5 6 0 -5.492221 0.649613 0.020861 6 6 0 -6.186895 -0.555368 0.021917 7 1 0 -1.514875 -1.173974 0.912949 8 1 0 -6.019041 -2.712339 0.022100 9 1 0 -3.542637 -2.691642 0.019388 10 6 0 -1.883672 -0.635119 0.016503 11 6 0 -3.449077 2.023688 0.017245 12 1 0 -6.047359 1.587327 0.021215 13 1 0 -7.275660 -0.558343 0.023166 14 1 0 -3.782652 2.607318 -0.863622 15 1 0 -1.516368 -1.154026 -0.892152 16 1 0 -3.798215 2.616837 0.885660 17 16 0 -1.578236 2.140268 0.035517 18 8 0 -1.190302 0.616083 0.032137 19 8 0 -1.457334 3.569232 0.017372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391485 0.000000 3 C 2.437434 1.409064 0.000000 4 C 2.821786 2.430996 1.400966 0.000000 5 C 2.416111 2.778680 2.421142 1.414466 0.000000 6 C 1.401447 2.412785 2.807491 2.444728 1.390882 7 H 4.108758 2.786036 2.165080 3.288130 4.465486 8 H 1.087829 2.155676 3.423040 3.909609 3.402978 9 H 2.148483 1.089766 2.164906 3.415335 3.868444 10 C 3.771729 2.472096 1.499314 2.559091 3.830428 11 C 4.300813 3.827303 2.557527 1.482323 2.462221 12 H 3.401167 3.868386 3.407760 2.167610 1.089719 13 H 2.162824 3.400759 3.896250 3.429491 2.154023 14 H 4.774940 4.456124 3.286618 2.139025 2.745459 15 H 4.115042 2.794918 2.164858 3.280532 4.460281 16 H 4.774377 4.460948 3.293604 2.138924 2.736330 17 S 5.522684 4.630473 3.223446 2.894443 4.188262 18 O 4.908459 3.742512 2.472427 2.888582 4.302064 19 O 6.683223 5.934791 4.530135 3.899712 4.980412 6 7 8 9 10 6 C 0.000000 7 H 4.796289 0.000000 8 H 2.163492 4.842282 0.000000 9 H 3.399379 2.685812 2.476493 0.000000 10 C 4.303965 1.109050 4.627759 2.642245 0.000000 11 C 3.761276 3.842976 5.388385 4.716258 3.085409 12 H 2.147233 5.381764 4.299759 4.958146 4.719701 13 H 1.088769 5.861515 2.493750 4.299586 5.392538 14 H 4.070277 4.753650 5.838210 5.377387 3.859293 15 H 4.796639 1.805212 4.851625 2.702024 1.108978 16 H 4.063832 4.425453 5.837630 5.384765 3.872483 17 S 5.339136 3.429009 6.577897 5.215983 2.792208 18 O 5.132090 2.021257 5.864744 4.058902 1.430564 19 O 6.275436 4.827356 7.763204 6.599017 4.225911 11 12 13 14 15 11 C 0.000000 12 H 2.634672 0.000000 13 H 4.616238 2.472372 0.000000 14 H 1.108072 2.636706 4.796760 0.000000 15 H 3.828869 5.373932 5.861919 4.391420 0.000000 16 H 1.108092 2.620269 4.787305 1.749378 4.752563 17 S 1.874559 4.503222 6.304228 2.426115 3.422977 18 O 2.661511 4.953225 6.197656 3.389348 2.023342 19 O 2.521061 4.999630 7.133710 2.666183 4.810393 16 17 18 19 16 H 0.000000 17 S 2.424493 0.000000 18 O 3.395987 1.572782 0.000000 19 O 2.672210 1.434184 2.965234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276155 0.236834 0.002296 2 6 0 2.240035 1.165637 -0.001247 3 6 0 0.893488 0.750589 -0.003788 4 6 0 0.586436 -0.616313 -0.002731 5 6 0 1.649355 -1.549535 0.001077 6 6 0 2.976122 -1.132119 0.003507 7 1 0 -0.047089 2.484810 0.888045 8 1 0 4.311746 0.569882 0.004130 9 1 0 2.474066 2.229976 -0.002134 10 6 0 -0.138909 1.837825 -0.008041 11 6 0 -0.784848 -1.179211 -0.005897 12 1 0 1.423788 -2.615652 0.001930 13 1 0 3.779924 -1.866499 0.006315 14 1 0 -0.932918 -1.835328 -0.886469 15 1 0 -0.057197 2.467780 -0.917058 16 1 0 -0.930113 -1.851579 0.862830 17 16 0 -2.241469 0.000612 0.009661 18 8 0 -1.496006 1.385501 0.006206 19 8 0 -3.297205 -0.969930 -0.009108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3659619 0.6603585 0.5196531 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 337.7163362853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448799935645E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309931 -0.000010606 -0.000001794 2 6 -0.000239832 -0.000217085 0.000013434 3 6 0.000896742 0.000161946 -0.000004146 4 6 -0.000730776 0.000401139 0.000026731 5 6 -0.000122692 0.000104726 0.000014652 6 6 0.000085303 0.000189086 0.000000145 7 1 0.000109122 0.000213394 0.000103504 8 1 -0.000096375 0.000025214 -0.000000609 9 1 0.000067651 0.000061389 0.000001483 10 6 -0.000412494 0.000646800 -0.000312474 11 6 -0.000389130 -0.000503028 -0.000072117 12 1 0.000191546 -0.000049649 -0.000001060 13 1 0.000009050 -0.000121542 -0.000001194 14 1 0.000122330 -0.000170979 -0.000120790 15 1 0.000065037 0.000207476 -0.000099693 16 1 0.000121323 -0.000111783 0.000106924 17 16 0.000109031 0.000603932 0.000966025 18 8 -0.000178604 -0.001649520 -0.000056807 19 8 0.000082837 0.000219090 -0.000562213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649520 RMS 0.000365725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078428 RMS 0.000188245 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= 5.96D-06 DEPred=-1.34D-05 R=-4.44D-01 Trust test=-4.44D-01 RLast= 7.73D-03 DXMaxT set to 4.30D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00353 0.00983 0.01255 0.01476 0.01615 Eigenvalues --- 0.02022 0.02087 0.02148 0.02216 0.02278 Eigenvalues --- 0.02321 0.02884 0.04426 0.05311 0.06315 Eigenvalues --- 0.07112 0.08750 0.11433 0.11913 0.12524 Eigenvalues --- 0.12837 0.13647 0.15993 0.16002 0.16028 Eigenvalues --- 0.16465 0.18730 0.22003 0.22726 0.23897 Eigenvalues --- 0.24579 0.27437 0.28820 0.32642 0.33021 Eigenvalues --- 0.33677 0.33684 0.33696 0.34384 0.37229 Eigenvalues --- 0.37230 0.37888 0.40842 0.41619 0.44531 Eigenvalues --- 0.46230 0.48726 0.49669 0.53552 0.59889 Eigenvalues --- 0.94869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.00241401D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.04142 -5.60615 3.21606 0.42565 -0.07699 Iteration 1 RMS(Cart)= 0.00714886 RMS(Int)= 0.00005057 Iteration 2 RMS(Cart)= 0.00006532 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62953 -0.00016 -0.00082 0.00021 -0.00060 2.62892 R2 2.64835 0.00010 0.00057 0.00014 0.00071 2.64906 R3 2.05570 0.00003 0.00015 0.00004 0.00019 2.05589 R4 2.66274 0.00006 0.00079 -0.00003 0.00075 2.66350 R5 2.05936 -0.00002 -0.00011 0.00007 -0.00005 2.05931 R6 2.64744 0.00011 -0.00038 0.00033 -0.00006 2.64738 R7 2.83329 -0.00051 -0.00109 -0.00012 -0.00123 2.83207 R8 2.67295 -0.00022 -0.00006 -0.00021 -0.00028 2.67267 R9 2.80119 -0.00042 0.00017 -0.00095 -0.00079 2.80040 R10 2.62839 -0.00006 -0.00054 0.00016 -0.00038 2.62801 R11 2.05927 -0.00014 -0.00044 -0.00003 -0.00047 2.05880 R12 2.05748 -0.00001 -0.00001 0.00005 0.00003 2.05751 R13 2.09580 0.00002 0.00084 -0.00029 0.00055 2.09635 R14 2.09566 0.00001 0.00096 -0.00029 0.00066 2.09633 R15 2.70337 -0.00108 -0.00270 -0.00027 -0.00297 2.70041 R16 2.09395 -0.00003 0.00085 -0.00060 0.00025 2.09420 R17 2.09399 -0.00001 0.00070 -0.00058 0.00013 2.09412 R18 3.54240 0.00030 -0.00159 0.00094 -0.00063 3.54177 R19 2.97213 0.00057 0.00690 -0.00124 0.00567 2.97779 R20 2.71021 0.00023 0.00146 -0.00058 0.00088 2.71109 A1 2.08587 0.00008 0.00049 0.00001 0.00050 2.08637 A2 2.09960 0.00006 0.00088 -0.00013 0.00075 2.10035 A3 2.09771 -0.00014 -0.00136 0.00012 -0.00124 2.09646 A4 2.11177 -0.00009 -0.00032 -0.00014 -0.00047 2.11130 A5 2.08519 0.00013 0.00097 0.00009 0.00106 2.08625 A6 2.08622 -0.00005 -0.00065 0.00006 -0.00059 2.08563 A7 2.09075 -0.00010 -0.00070 0.00010 -0.00060 2.09015 A8 2.03134 -0.00011 -0.00019 0.00002 -0.00015 2.03119 A9 2.16109 0.00021 0.00089 -0.00011 0.00075 2.16185 A10 2.07035 0.00021 0.00135 0.00002 0.00138 2.07172 A11 2.18127 -0.00044 -0.00275 0.00008 -0.00269 2.17858 A12 2.03156 0.00023 0.00140 -0.00010 0.00132 2.03288 A13 2.11627 -0.00017 -0.00104 -0.00005 -0.00109 2.11519 A14 2.08281 -0.00006 -0.00050 -0.00013 -0.00062 2.08219 A15 2.08410 0.00023 0.00153 0.00018 0.00171 2.08581 A16 2.09136 0.00006 0.00022 0.00006 0.00028 2.09164 A17 2.09533 -0.00015 -0.00125 0.00001 -0.00124 2.09409 A18 2.09649 0.00010 0.00103 -0.00007 0.00096 2.09746 A19 1.94307 0.00004 -0.00059 0.00025 -0.00034 1.94273 A20 1.94283 0.00001 -0.00021 0.00021 0.00000 1.94284 A21 2.00855 0.00033 0.00245 0.00001 0.00244 2.01099 A22 1.90160 0.00012 0.00031 0.00051 0.00083 1.90243 A23 1.82859 -0.00030 0.00046 -0.00061 -0.00014 1.82845 A24 1.83141 -0.00023 -0.00251 -0.00041 -0.00292 1.82849 A25 1.92855 -0.00012 -0.00207 0.00056 -0.00151 1.92704 A26 1.92839 -0.00006 -0.00162 0.00046 -0.00117 1.92722 A27 2.07124 0.00028 0.00340 -0.00023 0.00317 2.07442 A28 1.81957 0.00018 0.00325 -0.00037 0.00288 1.82245 A29 1.84984 -0.00010 -0.00246 -0.00018 -0.00265 1.84719 A30 1.84785 -0.00017 -0.00033 -0.00031 -0.00065 1.84721 A31 1.75776 -0.00023 -0.00130 0.00002 -0.00133 1.75643 A32 1.71729 0.00023 -0.00217 0.00162 -0.00064 1.71665 A33 2.80764 0.00000 0.00428 -0.00172 0.00246 2.81010 A34 2.38630 -0.00014 -0.00241 0.00020 -0.00219 2.38411 D1 -0.00013 0.00000 0.00015 -0.00001 0.00014 0.00002 D2 3.14154 0.00001 0.00005 0.00003 0.00007 -3.14158 D3 3.14148 0.00000 0.00015 -0.00004 0.00011 -3.14159 D4 -0.00004 0.00000 0.00005 0.00000 0.00004 0.00000 D5 0.00007 0.00000 -0.00003 0.00000 -0.00003 0.00004 D6 -3.14155 0.00000 0.00001 -0.00004 -0.00002 -3.14157 D7 -3.14153 0.00000 -0.00003 0.00003 0.00000 -3.14154 D8 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 D9 0.00001 0.00000 -0.00011 0.00002 -0.00009 -0.00008 D10 -3.14121 0.00001 -0.00069 0.00013 -0.00057 3.14141 D11 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14151 D12 0.00032 0.00001 -0.00059 0.00009 -0.00050 -0.00018 D13 0.00015 -0.00001 -0.00005 -0.00001 -0.00007 0.00008 D14 -3.14097 0.00001 -0.00047 0.00005 -0.00042 -3.14139 D15 3.14134 -0.00002 0.00058 -0.00014 0.00044 -3.14140 D16 0.00022 0.00000 0.00017 -0.00008 0.00009 0.00031 D17 -1.05157 -0.00010 -0.01363 0.00058 -0.01305 -1.06462 D18 1.07390 0.00010 -0.01379 0.00156 -0.01223 1.06167 D19 -3.12866 0.00004 -0.01552 0.00119 -0.01433 3.14019 D20 2.09041 -0.00008 -0.01424 0.00070 -0.01354 2.07687 D21 -2.06730 0.00011 -0.01441 0.00168 -0.01272 -2.08002 D22 0.01332 0.00005 -0.01613 0.00131 -0.01483 -0.00151 D23 -0.00020 0.00001 0.00018 0.00000 0.00018 -0.00002 D24 -3.14159 0.00001 -0.00007 0.00004 -0.00003 3.14157 D25 3.14096 -0.00001 0.00055 -0.00005 0.00050 3.14146 D26 -0.00043 -0.00001 0.00031 -0.00001 0.00030 -0.00014 D27 2.12772 -0.00009 0.01257 -0.00096 0.01162 2.13933 D28 -2.15090 0.00002 0.01437 -0.00082 0.01355 -2.13735 D29 -0.01304 -0.00006 0.01515 -0.00103 0.01412 0.00108 D30 -1.01341 -0.00007 0.01217 -0.00090 0.01127 -1.00214 D31 0.99116 0.00003 0.01397 -0.00076 0.01320 1.00436 D32 3.12902 -0.00004 0.01475 -0.00097 0.01377 -3.14039 D33 0.00009 0.00000 -0.00014 0.00000 -0.00013 -0.00004 D34 -3.14147 0.00000 -0.00018 0.00004 -0.00014 3.14157 D35 3.14148 0.00000 0.00011 -0.00004 0.00008 3.14156 D36 -0.00008 0.00000 0.00007 0.00000 0.00007 -0.00002 D37 -0.01517 -0.00002 0.01818 -0.00160 0.01658 0.00142 D38 -2.15489 -0.00006 0.01710 -0.00148 0.01562 -2.13927 D39 2.12630 0.00003 0.01759 -0.00162 0.01596 2.14227 D40 0.01078 0.00007 -0.01266 0.00079 -0.01186 -0.00108 D41 3.13411 -0.00008 0.00533 -0.00062 0.00471 3.13882 D42 -2.16879 0.00012 -0.01019 0.00036 -0.00983 -2.17863 D43 0.95454 -0.00003 0.00780 -0.00106 0.00674 0.96128 D44 2.18842 0.00003 -0.01268 0.00098 -0.01170 2.17672 D45 -0.97143 -0.00012 0.00531 -0.00044 0.00487 -0.96656 D46 0.00333 -0.00003 -0.00405 0.00055 -0.00350 -0.00017 D47 -3.08312 0.00042 -0.05806 0.00455 -0.05351 -3.13663 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.031654 0.001800 NO RMS Displacement 0.007158 0.001200 NO Predicted change in Energy=-4.234908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481383 -1.766200 0.018633 2 6 0 -4.090317 -1.749476 0.018702 3 6 0 -3.379635 -0.532301 0.019452 4 6 0 -4.079327 0.681389 0.020044 5 6 0 -5.493302 0.650228 0.019969 6 6 0 -6.187144 -0.555000 0.019298 7 1 0 -1.516496 -1.162066 0.923402 8 1 0 -6.019622 -2.711658 0.018055 9 1 0 -3.541791 -2.691099 0.018168 10 6 0 -1.884442 -0.634267 0.019697 11 6 0 -3.448057 2.022116 0.020608 12 1 0 -6.047282 1.588340 0.020449 13 1 0 -7.275920 -0.559688 0.019268 14 1 0 -3.789395 2.610388 -0.854341 15 1 0 -1.516210 -1.163793 -0.882864 16 1 0 -3.787585 2.608988 0.897145 17 16 0 -1.577619 2.141181 0.018766 18 8 0 -1.188984 0.614077 0.018646 19 8 0 -1.459704 3.570972 0.016015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391166 0.000000 3 C 2.437181 1.409463 0.000000 4 C 2.820719 2.430890 1.400933 0.000000 5 C 2.416458 2.779739 2.421976 1.414318 0.000000 6 C 1.401822 2.413184 2.807601 2.443676 1.390681 7 H 4.111437 2.790714 2.164489 3.283669 4.462688 8 H 1.087930 2.155925 3.423322 3.908646 3.402836 9 H 2.148827 1.089741 2.164880 3.415059 3.869479 10 C 3.770843 2.471756 1.498665 2.558998 3.830639 11 C 4.299506 3.825887 2.555334 1.481908 2.462743 12 H 3.401939 3.869203 3.407853 2.166889 1.089471 13 H 2.162414 3.400538 3.896381 3.429063 2.154442 14 H 4.772780 4.456587 3.287539 2.137673 2.740427 15 H 4.110740 2.789601 2.164557 3.284739 4.463523 16 H 4.773154 4.456402 3.287015 2.137769 2.741468 17 S 5.523314 4.631508 3.224091 2.896470 4.189930 18 O 4.908198 3.742207 2.472475 2.891127 4.304470 19 O 6.682763 5.935259 4.530232 3.900274 4.980028 6 7 8 9 10 6 C 0.000000 7 H 4.795924 0.000000 8 H 2.163155 4.847580 0.000000 9 H 3.400120 2.694292 2.477916 0.000000 10 C 4.303432 1.109342 4.627663 2.641471 0.000000 11 C 3.760868 3.832099 5.387167 4.714148 3.082412 12 H 2.147899 5.376623 4.300088 4.958941 4.719027 13 H 1.088786 5.860996 2.491839 4.299609 5.391993 14 H 4.065972 4.749510 5.836022 5.378508 3.862715 15 H 4.796055 1.806267 4.846469 2.692118 1.109329 16 H 4.066856 4.402202 5.836442 5.378098 3.861421 17 S 5.340142 3.425426 6.578863 5.216215 2.792356 18 O 5.133064 2.020032 5.864774 4.057079 1.428994 19 O 6.274739 4.819567 7.763009 6.599139 4.226636 11 12 13 14 15 11 C 0.000000 12 H 2.635172 0.000000 13 H 4.617168 2.474586 0.000000 14 H 1.108202 2.628286 4.792538 0.000000 15 H 3.833838 5.377808 5.861147 4.405976 0.000000 16 H 1.108159 2.629933 4.793709 1.751488 4.749890 17 S 1.874225 4.503723 6.305975 2.423721 3.426304 18 O 2.661953 4.955023 6.199073 3.392566 2.020054 19 O 2.520422 4.997672 7.133774 2.666028 4.819666 16 17 18 19 16 H 0.000000 17 S 2.423705 0.000000 18 O 3.391779 1.575781 0.000000 19 O 2.668490 1.434648 2.969264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275785 0.237040 -0.001077 2 6 0 2.240065 1.165819 -0.000724 3 6 0 0.893254 0.750266 0.000280 4 6 0 0.587426 -0.616878 0.000840 5 6 0 1.649783 -1.550524 0.000475 6 6 0 2.976110 -1.132375 -0.000446 7 1 0 -0.052550 2.474436 0.904551 8 1 0 4.311781 0.569159 -0.001850 9 1 0 2.473155 2.230340 -0.001231 10 6 0 -0.138849 1.836893 0.000819 11 6 0 -0.784491 -1.177142 0.001653 12 1 0 1.423085 -2.616148 0.000927 13 1 0 3.781075 -1.865510 -0.000697 14 1 0 -0.931289 -1.841218 -0.873312 15 1 0 -0.051973 2.476029 -0.901715 16 1 0 -0.931306 -1.839087 0.878174 17 16 0 -2.242465 0.000579 0.000202 18 8 0 -1.495535 1.388088 0.000022 19 8 0 -3.296594 -0.972571 -0.002397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3647126 0.6603181 0.5195665 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 337.7095348305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000030 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448710448947E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016644 0.000078754 -0.000000389 2 6 -0.000011910 0.000018083 0.000000491 3 6 0.000167982 -0.000054403 -0.000000420 4 6 -0.000120447 0.000044030 -0.000006258 5 6 -0.000040052 -0.000010201 -0.000000009 6 6 0.000059582 -0.000044396 -0.000000108 7 1 0.000009810 0.000047259 0.000023083 8 1 -0.000009791 0.000019064 0.000000468 9 1 0.000003465 0.000026387 0.000000833 10 6 -0.000105864 0.000021493 -0.000018231 11 6 -0.000470310 -0.000068152 -0.000007345 12 1 0.000036115 -0.000021403 -0.000000036 13 1 0.000014233 -0.000026482 0.000000110 14 1 0.000031383 0.000003879 -0.000010608 15 1 0.000007459 0.000044893 -0.000024535 16 1 0.000032302 -0.000006391 0.000022401 17 16 0.000369313 0.000013881 0.000064256 18 8 -0.000078345 0.000135176 0.000003141 19 8 0.000088432 -0.000221469 -0.000046842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470310 RMS 0.000096972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420481 RMS 0.000066182 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= 8.95D-06 DEPred=-4.23D-05 R=-2.11D-01 Trust test=-2.11D-01 RLast= 7.96D-02 DXMaxT set to 2.15D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00681 0.00764 0.01153 0.01427 0.01562 Eigenvalues --- 0.02022 0.02087 0.02148 0.02216 0.02278 Eigenvalues --- 0.02321 0.02867 0.04420 0.04443 0.05298 Eigenvalues --- 0.06833 0.07734 0.09305 0.11845 0.11965 Eigenvalues --- 0.12646 0.12847 0.15491 0.15998 0.16020 Eigenvalues --- 0.16040 0.18699 0.22003 0.22714 0.23012 Eigenvalues --- 0.24592 0.27049 0.28076 0.30565 0.32710 Eigenvalues --- 0.33660 0.33676 0.33692 0.33924 0.37228 Eigenvalues --- 0.37230 0.37579 0.40963 0.41310 0.43291 Eigenvalues --- 0.46154 0.47679 0.48847 0.52822 0.58705 Eigenvalues --- 0.92960 Use linear search instead of GDIIS. RFO step: Lambda=-6.81080860D-03 EMin=-6.81055528D-03 I= 1 Eig= -6.81D-03 Dot1= -2.24D-05 I= 1 Stepn= -5.37D-01 RXN= 5.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.24D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.37D-01 in eigenvector direction(s). Step.Grad= -3.66D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03646017 RMS(Int)= 0.02010299 Iteration 2 RMS(Cart)= 0.01229199 RMS(Int)= 0.00197901 Iteration 3 RMS(Cart)= 0.00066509 RMS(Int)= 0.00189023 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00189023 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00189023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 -0.00005 0.00000 -0.00124 -0.00118 2.62774 R2 2.64906 -0.00009 0.00000 0.00531 0.00549 2.65455 R3 2.05589 -0.00001 0.00000 0.00152 0.00152 2.05741 R4 2.66350 -0.00007 0.00000 0.00245 0.00232 2.66582 R5 2.05931 -0.00002 0.00000 0.00203 0.00203 2.06134 R6 2.64738 0.00005 0.00000 -0.00241 -0.00411 2.64327 R7 2.83207 -0.00013 0.00000 -0.00020 -0.00158 2.83049 R8 2.67267 -0.00003 0.00000 -0.00193 -0.00198 2.67069 R9 2.80040 -0.00001 0.00000 -0.01398 -0.01431 2.78609 R10 2.62801 -0.00002 0.00000 -0.00184 -0.00171 2.62630 R11 2.05880 -0.00004 0.00000 0.00168 0.00168 2.06048 R12 2.05751 -0.00001 0.00000 0.00161 0.00161 2.05912 R13 2.09635 0.00000 0.00000 -0.00503 -0.00503 2.09132 R14 2.09633 0.00000 0.00000 -0.00617 -0.00617 2.09016 R15 2.70041 -0.00013 0.00000 -0.00519 -0.00499 2.69542 R16 2.09420 0.00000 0.00000 -0.01620 -0.01620 2.07799 R17 2.09412 0.00000 0.00000 -0.01482 -0.01482 2.07930 R18 3.54177 0.00042 0.00000 0.02302 0.02426 3.56603 R19 2.97779 -0.00027 0.00000 0.02307 0.02435 3.00214 R20 2.71109 -0.00021 0.00000 -0.00842 -0.00842 2.70267 A1 2.08637 0.00003 0.00000 0.00106 0.00097 2.08734 A2 2.10035 0.00000 0.00000 -0.00116 -0.00111 2.09924 A3 2.09646 -0.00003 0.00000 0.00010 0.00014 2.09661 A4 2.11130 0.00000 0.00000 -0.00231 -0.00273 2.10856 A5 2.08625 0.00002 0.00000 0.00231 0.00252 2.08877 A6 2.08563 -0.00002 0.00000 0.00000 0.00021 2.08585 A7 2.09015 -0.00002 0.00000 -0.00098 -0.00033 2.08982 A8 2.03119 -0.00004 0.00000 0.00247 0.00413 2.03531 A9 2.16185 0.00006 0.00000 -0.00149 -0.00384 2.15801 A10 2.07172 0.00000 0.00000 0.00515 0.00529 2.07702 A11 2.17858 -0.00009 0.00000 -0.00587 -0.00713 2.17145 A12 2.03288 0.00009 0.00000 0.00071 0.00172 2.03460 A13 2.11519 -0.00003 0.00000 -0.00354 -0.00380 2.11138 A14 2.08219 -0.00001 0.00000 -0.00106 -0.00093 2.08126 A15 2.08581 0.00004 0.00000 0.00460 0.00473 2.09054 A16 2.09164 0.00001 0.00000 0.00062 0.00061 2.09224 A17 2.09409 -0.00003 0.00000 -0.00072 -0.00072 2.09337 A18 2.09746 0.00002 0.00000 0.00010 0.00011 2.09757 A19 1.94273 0.00000 0.00000 -0.00605 -0.00581 1.93691 A20 1.94284 0.00000 0.00000 -0.00576 -0.00559 1.93725 A21 2.01099 0.00007 0.00000 0.02091 0.01979 2.03078 A22 1.90243 0.00003 0.00000 0.00124 0.00117 1.90360 A23 1.82845 -0.00005 0.00000 -0.02026 -0.02005 1.80840 A24 1.82849 -0.00005 0.00000 0.00960 0.01006 1.83854 A25 1.92704 0.00003 0.00000 0.00386 0.00331 1.93035 A26 1.92722 0.00003 0.00000 0.00999 0.00968 1.93690 A27 2.07442 -0.00006 0.00000 0.01036 0.01200 2.08642 A28 1.82245 0.00001 0.00000 0.00706 0.00705 1.82949 A29 1.84719 0.00000 0.00000 -0.00719 -0.00787 1.83932 A30 1.84721 0.00000 0.00000 -0.02549 -0.02592 1.82129 A31 1.75643 -0.00002 0.00000 -0.00254 -0.00872 1.74770 A32 1.71665 0.00015 0.00000 0.00158 -0.01080 1.70586 A33 2.81010 -0.00014 0.00000 0.00025 -0.01117 2.79893 A34 2.38411 0.00004 0.00000 -0.02118 -0.01819 2.36592 D1 0.00002 0.00000 0.00000 0.00121 0.00123 0.00125 D2 -3.14158 0.00000 0.00000 0.00268 0.00262 -3.13895 D3 -3.14159 0.00000 0.00000 -0.00108 -0.00104 3.14056 D4 0.00000 0.00000 0.00000 0.00039 0.00036 0.00036 D5 0.00004 0.00000 0.00000 -0.00058 -0.00053 -0.00049 D6 -3.14157 0.00000 0.00000 -0.00275 -0.00275 3.13886 D7 -3.14154 0.00000 0.00000 0.00170 0.00173 -3.13981 D8 0.00003 0.00000 0.00000 -0.00047 -0.00049 -0.00046 D9 -0.00008 0.00000 0.00000 0.00069 0.00059 0.00052 D10 3.14141 0.00000 0.00000 0.01026 0.01011 -3.13166 D11 3.14151 0.00000 0.00000 -0.00078 -0.00080 3.14072 D12 -0.00018 0.00000 0.00000 0.00879 0.00872 0.00854 D13 0.00008 0.00000 0.00000 -0.00315 -0.00305 -0.00297 D14 -3.14139 0.00000 0.00000 0.01365 0.01390 -3.12749 D15 -3.14140 0.00000 0.00000 -0.01348 -0.01327 3.12851 D16 0.00031 0.00000 0.00000 0.00333 0.00368 0.00399 D17 -1.06462 -0.00002 0.00000 0.05343 0.05340 -1.01121 D18 1.06167 0.00002 0.00000 0.04673 0.04699 1.10867 D19 3.14019 0.00000 0.00000 0.06979 0.07026 -3.07274 D20 2.07687 -0.00002 0.00000 0.06343 0.06333 2.14020 D21 -2.08002 0.00002 0.00000 0.05673 0.05692 -2.02311 D22 -0.00151 0.00000 0.00000 0.07980 0.08018 0.07868 D23 -0.00002 0.00000 0.00000 0.00382 0.00378 0.00376 D24 3.14157 0.00000 0.00000 0.00534 0.00537 -3.13624 D25 3.14146 0.00000 0.00000 -0.01159 -0.01185 3.12961 D26 -0.00014 0.00000 0.00000 -0.01007 -0.01026 -0.01040 D27 2.13933 -0.00002 0.00000 -0.09208 -0.09194 2.04740 D28 -2.13735 0.00003 0.00000 -0.07541 -0.07560 -2.21295 D29 0.00108 0.00000 0.00000 -0.09373 -0.09353 -0.09245 D30 -1.00214 -0.00002 0.00000 -0.07561 -0.07536 -1.07750 D31 1.00436 0.00003 0.00000 -0.05894 -0.05902 0.94534 D32 -3.14039 0.00000 0.00000 -0.07726 -0.07696 3.06584 D33 -0.00004 0.00000 0.00000 -0.00196 -0.00199 -0.00203 D34 3.14157 0.00000 0.00000 0.00021 0.00024 -3.14137 D35 3.14156 0.00000 0.00000 -0.00348 -0.00359 3.13797 D36 -0.00002 0.00000 0.00000 -0.00131 -0.00136 -0.00138 D37 0.00142 0.00000 0.00000 -0.07248 -0.07279 -0.07138 D38 -2.13927 0.00000 0.00000 -0.06292 -0.06274 -2.20201 D39 2.14227 0.00000 0.00000 -0.05991 -0.05982 2.08244 D40 -0.00108 0.00000 0.00000 0.08805 0.08762 0.08654 D41 3.13882 -0.00001 0.00000 -0.05306 -0.05305 3.08577 D42 -2.17863 0.00000 0.00000 0.08153 0.08125 -2.09738 D43 0.96128 -0.00001 0.00000 -0.05958 -0.05943 0.90185 D44 2.17672 -0.00001 0.00000 0.08700 0.08681 2.26353 D45 -0.96656 -0.00002 0.00000 -0.05410 -0.05387 -1.02043 D46 -0.00017 0.00000 0.00000 -0.00781 -0.00704 -0.00720 D47 -3.13663 0.00003 0.00000 0.42116 0.41955 -2.71707 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.208102 0.001800 NO RMS Displacement 0.040132 0.001200 NO Predicted change in Energy=-9.675789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481333 -1.766621 0.028917 2 6 0 -4.090899 -1.750597 0.022777 3 6 0 -3.382321 -0.530776 0.021778 4 6 0 -4.084017 0.679227 0.027645 5 6 0 -5.497018 0.651948 0.030815 6 6 0 -6.189116 -0.553241 0.032668 7 1 0 -1.514542 -1.200922 0.868749 8 1 0 -6.019396 -2.713107 0.028668 9 1 0 -3.539946 -2.692031 0.017354 10 6 0 -1.887476 -0.623117 0.001686 11 6 0 -3.450077 2.010198 0.010085 12 1 0 -6.048012 1.592844 0.030300 13 1 0 -7.278736 -0.559219 0.034903 14 1 0 -3.725587 2.557962 -0.902729 15 1 0 -1.532419 -1.100830 -0.930571 16 1 0 -3.822103 2.634608 0.836163 17 16 0 -1.571795 2.147829 0.128889 18 8 0 -1.175668 0.609867 0.088680 19 8 0 -1.473753 3.568109 -0.007665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390540 0.000000 3 C 2.435820 1.410691 0.000000 4 C 2.816854 2.429839 1.398756 0.000000 5 C 2.418620 2.783785 2.422986 1.413269 0.000000 6 C 1.404728 2.415838 2.806906 2.439353 1.389777 7 H 4.093992 2.766845 2.157557 3.293116 4.471619 8 H 1.088736 2.155356 3.422979 3.905588 3.405359 9 H 2.150699 1.090815 2.167001 3.414894 3.874598 10 C 3.771493 2.475224 1.497829 2.553736 3.828242 11 C 4.288440 3.815023 2.541904 1.474338 2.456673 12 H 3.406924 3.874138 3.408188 2.166098 1.090358 13 H 2.165297 3.403209 3.896541 3.426373 2.154404 14 H 4.759478 4.421956 3.242352 2.126902 2.764483 15 H 4.117987 2.806580 2.157328 3.255369 4.440106 16 H 4.772369 4.468095 3.297922 2.132092 2.717512 17 S 5.533300 4.642723 3.234873 2.911752 4.201745 18 O 4.918335 3.751627 2.484926 2.909815 4.321942 19 O 6.672435 5.927817 4.521543 3.893631 4.969119 6 7 8 9 10 6 C 0.000000 7 H 4.792720 0.000000 8 H 2.166527 4.825572 0.000000 9 H 3.404814 2.655285 2.479566 0.000000 10 C 4.302319 1.106677 4.630502 2.647887 0.000000 11 C 3.751541 3.846413 5.376928 4.703094 3.062049 12 H 2.150720 5.390777 4.306046 4.964950 4.713955 13 H 1.089639 5.859438 2.495037 4.304387 5.391741 14 H 4.077196 4.707023 5.823506 5.333240 3.783634 15 H 4.786701 1.802190 4.863387 2.731418 1.106064 16 H 4.051016 4.476292 5.837653 5.396587 3.879679 17 S 5.350205 3.429986 6.589378 5.225926 2.791770 18 O 5.146903 2.000575 5.874305 4.061703 1.426355 19 O 6.262731 4.849064 7.753571 6.592354 4.211607 11 12 13 14 15 11 C 0.000000 12 H 2.631322 0.000000 13 H 4.610981 2.479128 0.000000 14 H 1.099627 2.682471 4.818800 0.000000 15 H 3.773691 5.345066 5.851977 4.265855 0.000000 16 H 1.100316 2.586379 4.773977 1.743254 4.724140 17 S 1.887062 4.511568 6.317129 2.423069 3.417278 18 O 2.672085 4.970853 6.214265 3.358578 2.023024 19 O 2.516597 4.982666 7.122813 2.625317 4.759642 16 17 18 19 16 H 0.000000 17 S 2.408543 0.000000 18 O 3.414956 1.588666 0.000000 19 O 2.664248 1.430194 2.974783 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276009 0.242684 0.010642 2 6 0 2.239969 1.169985 -0.007708 3 6 0 0.893570 0.749071 -0.017275 4 6 0 0.593645 -0.617117 -0.007604 5 6 0 1.653951 -1.551374 0.007995 6 6 0 2.978306 -1.130114 0.018244 7 1 0 -0.037605 2.508603 0.814599 8 1 0 4.312060 0.577204 0.016938 9 1 0 2.469641 2.236314 -0.016134 10 6 0 -0.146155 1.826741 -0.050281 11 6 0 -0.772664 -1.170481 -0.033293 12 1 0 1.424717 -2.617360 0.010485 13 1 0 3.785779 -1.861661 0.030034 14 1 0 -0.932406 -1.764593 -0.944717 15 1 0 -0.078054 2.414642 -0.984686 16 1 0 -0.926514 -1.878497 0.794802 17 16 0 -2.251538 -0.002785 0.068788 18 8 0 -1.504509 1.398696 0.028088 19 8 0 -3.282091 -0.984504 -0.071369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3605835 0.6596668 0.5192761 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 337.7325814369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000080 -0.000965 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.453636186539E-01 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990222 0.001255304 -0.000034896 2 6 0.000561290 0.000363071 0.000268836 3 6 -0.000217844 -0.000776926 -0.000417772 4 6 -0.000271099 -0.002439525 -0.000467698 5 6 -0.001570633 -0.000413481 0.000496985 6 6 0.000177303 -0.001908598 -0.000033502 7 1 0.000859783 -0.001712956 0.001529781 8 1 0.000040140 0.000571909 0.000035134 9 1 -0.000385993 0.000577580 0.000034871 10 6 -0.000017643 -0.000949954 -0.001464052 11 6 0.007376639 0.002039759 0.000716999 12 1 0.000007700 -0.000597751 0.000054568 13 1 0.000521253 -0.000174628 0.000021595 14 1 -0.001468983 0.002102101 -0.003641787 15 1 0.000666757 -0.000586215 -0.001625953 16 1 -0.002231759 0.002153331 0.002868805 17 16 -0.004012332 -0.008045972 0.006264507 18 8 -0.000993910 0.004839537 -0.000317489 19 8 0.001949552 0.003703415 -0.004288932 ------------------------------------------------------------------- Cartesian Forces: Max 0.008045972 RMS 0.002324365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005229862 RMS 0.001341044 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 11 14 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.22964 0.00180 0.00802 0.01178 0.01450 Eigenvalues --- 0.01574 0.02022 0.02087 0.02148 0.02216 Eigenvalues --- 0.02278 0.02322 0.02868 0.04343 0.04769 Eigenvalues --- 0.05228 0.06729 0.07840 0.10837 0.12009 Eigenvalues --- 0.12674 0.12965 0.14782 0.15995 0.16013 Eigenvalues --- 0.16043 0.17448 0.20888 0.22004 0.22716 Eigenvalues --- 0.24332 0.24977 0.26942 0.30372 0.31703 Eigenvalues --- 0.33642 0.33672 0.33689 0.33910 0.37165 Eigenvalues --- 0.37229 0.37365 0.39770 0.40949 0.43052 Eigenvalues --- 0.45882 0.47354 0.48768 0.52876 0.57124 Eigenvalues --- 0.91120 RFO step: Lambda=-2.30361487D-01 EMin=-2.29640685D-01 I= 1 Eig= -2.30D-01 Dot1= 6.92D-03 I= 1 Stepn= 5.37D-01 RXN= 5.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.92D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.37D-01 in eigenvector direction(s). Step.Grad= 3.91D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.215) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08062383 RMS(Int)= 0.00485513 Iteration 2 RMS(Cart)= 0.00522664 RMS(Int)= 0.00155264 Iteration 3 RMS(Cart)= 0.00003620 RMS(Int)= 0.00155241 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00155241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62774 -0.00009 0.00000 0.00928 0.00931 2.63705 R2 2.65455 -0.00231 0.00000 -0.06424 -0.06415 2.59040 R3 2.05741 -0.00052 0.00000 -0.01595 -0.01595 2.04146 R4 2.66582 -0.00074 0.00000 0.00247 0.00241 2.66823 R5 2.06134 -0.00069 0.00000 -0.01999 -0.01999 2.04135 R6 2.64327 0.00160 0.00000 0.05412 0.05244 2.69571 R7 2.83049 0.00057 0.00000 0.04835 0.04751 2.87799 R8 2.67069 0.00193 0.00000 0.06456 0.06453 2.73522 R9 2.78609 0.00523 0.00000 0.21853 0.21751 3.00360 R10 2.62630 0.00019 0.00000 0.01933 0.01939 2.64569 R11 2.06048 -0.00052 0.00000 -0.01402 -0.01402 2.04646 R12 2.05912 -0.00052 0.00000 -0.01649 -0.01649 2.04263 R13 2.09132 0.00238 0.00000 0.07686 0.07686 2.16817 R14 2.09016 0.00184 0.00000 0.06500 0.06500 2.15515 R15 2.69542 0.00110 0.00000 0.03101 0.03188 2.72730 R16 2.07799 0.00444 0.00000 0.16333 0.16333 2.24132 R17 2.07930 0.00413 0.00000 0.15523 0.15523 2.23453 R18 3.56603 -0.00209 0.00000 -0.14258 -0.14169 3.42434 R19 3.00214 -0.00291 0.00000 -0.10282 -0.10130 2.90084 R20 2.70267 0.00422 0.00000 0.07325 0.07325 2.77592 A1 2.08734 0.00035 0.00000 0.00160 0.00125 2.08859 A2 2.09924 0.00008 0.00000 0.01025 0.01042 2.10966 A3 2.09661 -0.00043 0.00000 -0.01185 -0.01167 2.08493 A4 2.10856 0.00058 0.00000 0.02681 0.02631 2.13487 A5 2.08877 -0.00033 0.00000 -0.02250 -0.02225 2.06652 A6 2.08585 -0.00025 0.00000 -0.00431 -0.00406 2.08179 A7 2.08982 -0.00008 0.00000 -0.00424 -0.00350 2.08632 A8 2.03531 -0.00057 0.00000 -0.02602 -0.02435 2.01097 A9 2.15801 0.00065 0.00000 0.03028 0.02786 2.18588 A10 2.07702 -0.00134 0.00000 -0.05256 -0.05171 2.02531 A11 2.17145 0.00021 0.00000 0.02623 0.02361 2.19507 A12 2.03460 0.00112 0.00000 0.02633 0.02808 2.06268 A13 2.11138 0.00034 0.00000 0.02800 0.02757 2.13895 A14 2.08126 0.00014 0.00000 0.00763 0.00784 2.08910 A15 2.09054 -0.00047 0.00000 -0.03563 -0.03541 2.05513 A16 2.09224 0.00015 0.00000 0.00039 0.00008 2.09232 A17 2.09337 -0.00026 0.00000 -0.00520 -0.00504 2.08834 A18 2.09757 0.00011 0.00000 0.00480 0.00496 2.10253 A19 1.93691 0.00041 0.00000 0.03226 0.03136 1.96828 A20 1.93725 0.00065 0.00000 0.04164 0.04229 1.97953 A21 2.03078 -0.00213 0.00000 -0.12097 -0.12073 1.91005 A22 1.90360 -0.00029 0.00000 -0.01825 -0.01953 1.88407 A23 1.80840 0.00078 0.00000 0.03858 0.03914 1.84754 A24 1.83854 0.00063 0.00000 0.02799 0.02857 1.86712 A25 1.93035 -0.00001 0.00000 -0.01129 -0.01083 1.91952 A26 1.93690 0.00051 0.00000 0.00025 0.00325 1.94015 A27 2.08642 -0.00242 0.00000 -0.11344 -0.11256 1.97386 A28 1.82949 -0.00034 0.00000 -0.01528 -0.01847 1.81103 A29 1.83932 0.00138 0.00000 0.07838 0.07667 1.91600 A30 1.82129 0.00114 0.00000 0.07692 0.07492 1.89621 A31 1.74770 0.00181 0.00000 0.08350 0.08365 1.83135 A32 1.70586 0.00181 0.00000 0.05142 0.04621 1.75207 A33 2.79893 -0.00422 0.00000 -0.15951 -0.15811 2.64083 A34 2.36592 0.00181 0.00000 0.09139 0.09456 2.46048 D1 0.00125 0.00001 0.00000 -0.00021 -0.00017 0.00108 D2 -3.13895 -0.00003 0.00000 -0.00249 -0.00239 -3.14134 D3 3.14056 0.00003 0.00000 0.00191 0.00190 -3.14072 D4 0.00036 0.00000 0.00000 -0.00036 -0.00031 0.00005 D5 -0.00049 0.00001 0.00000 0.00051 0.00046 -0.00003 D6 3.13886 0.00002 0.00000 0.00179 0.00171 3.14057 D7 -3.13981 -0.00002 0.00000 -0.00164 -0.00161 -3.14142 D8 -0.00046 -0.00001 0.00000 -0.00037 -0.00036 -0.00082 D9 0.00052 -0.00001 0.00000 -0.00064 -0.00056 -0.00004 D10 -3.13166 -0.00003 0.00000 -0.00359 -0.00346 -3.13512 D11 3.14072 0.00002 0.00000 0.00162 0.00166 -3.14081 D12 0.00854 0.00000 0.00000 -0.00134 -0.00124 0.00730 D13 -0.00297 0.00001 0.00000 0.00134 0.00109 -0.00188 D14 -3.12749 0.00006 0.00000 0.00143 0.00156 -3.12593 D15 3.12851 0.00002 0.00000 0.00418 0.00399 3.13250 D16 0.00399 0.00007 0.00000 0.00427 0.00446 0.00845 D17 -1.01121 0.00013 0.00000 0.00557 0.00477 -1.00644 D18 1.10867 0.00048 0.00000 0.03294 0.03336 1.14203 D19 -3.07274 0.00028 0.00000 0.01463 0.01481 -3.05793 D20 2.14020 0.00011 0.00000 0.00271 0.00189 2.14209 D21 -2.02311 0.00046 0.00000 0.03008 0.03048 -1.99263 D22 0.07868 0.00026 0.00000 0.01177 0.01192 0.09060 D23 0.00376 0.00000 0.00000 -0.00102 -0.00079 0.00297 D24 -3.13624 -0.00002 0.00000 -0.00220 -0.00204 -3.13828 D25 3.12961 -0.00005 0.00000 -0.00103 -0.00119 3.12841 D26 -0.01040 -0.00007 0.00000 -0.00221 -0.00244 -0.01283 D27 2.04740 -0.00048 0.00000 -0.01439 -0.01426 2.03314 D28 -2.21295 -0.00059 0.00000 -0.03991 -0.04141 -2.25435 D29 -0.09245 -0.00046 0.00000 -0.02249 -0.02333 -0.11578 D30 -1.07750 -0.00041 0.00000 -0.01359 -0.01307 -1.09057 D31 0.94534 -0.00052 0.00000 -0.03911 -0.04022 0.90512 D32 3.06584 -0.00039 0.00000 -0.02170 -0.02215 3.04369 D33 -0.00203 -0.00001 0.00000 0.00004 -0.00003 -0.00206 D34 -3.14137 -0.00003 0.00000 -0.00122 -0.00127 3.14054 D35 3.13797 0.00001 0.00000 0.00127 0.00123 3.13920 D36 -0.00138 0.00000 0.00000 0.00000 -0.00002 -0.00139 D37 -0.07138 -0.00027 0.00000 -0.01493 -0.01732 -0.08869 D38 -2.20201 -0.00010 0.00000 -0.01203 -0.01250 -2.21452 D39 2.08244 -0.00034 0.00000 -0.01865 -0.01987 2.06258 D40 0.08654 0.00045 0.00000 0.01986 0.02080 0.10734 D41 3.08577 -0.00181 0.00000 -0.06972 -0.07469 3.01108 D42 -2.09738 0.00102 0.00000 0.04919 0.05385 -2.04353 D43 0.90185 -0.00125 0.00000 -0.04040 -0.04164 0.86021 D44 2.26353 0.00043 0.00000 0.00700 0.00667 2.27020 D45 -1.02043 -0.00184 0.00000 -0.08259 -0.08882 -1.10924 D46 -0.00720 -0.00017 0.00000 -0.00450 -0.00433 -0.01153 D47 -2.71707 0.00154 0.00000 0.07424 0.06771 -2.64936 Item Value Threshold Converged? Maximum Force 0.005230 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.370955 0.001800 NO RMS Displacement 0.082567 0.001200 NO Predicted change in Energy=-3.987244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.494270 -1.784462 0.026360 2 6 0 -4.099358 -1.746224 0.017127 3 6 0 -3.377415 -0.532782 0.019890 4 6 0 -4.084413 0.706134 0.032469 5 6 0 -5.528846 0.613459 0.039203 6 6 0 -6.205084 -0.612428 0.037312 7 1 0 -1.463146 -1.294011 0.882879 8 1 0 -6.023043 -2.726498 0.024805 9 1 0 -3.559725 -2.681972 0.008330 10 6 0 -1.861659 -0.679449 -0.000247 11 6 0 -3.425044 2.152269 0.016917 12 1 0 -6.124450 1.517877 0.045674 13 1 0 -7.285568 -0.642317 0.043500 14 1 0 -3.729516 2.725849 -0.975571 15 1 0 -1.464240 -1.146987 -0.961554 16 1 0 -3.864062 2.830909 0.880010 17 16 0 -1.620127 2.112186 0.172825 18 8 0 -1.251481 0.623041 0.118498 19 8 0 -1.302765 3.527538 -0.059316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395466 0.000000 3 C 2.459231 1.411966 0.000000 4 C 2.861958 2.452451 1.426506 0.000000 5 C 2.398205 2.758989 2.437805 1.447418 0.000000 6 C 1.370781 2.391648 2.828844 2.497174 1.400037 7 H 4.150196 2.811340 2.233527 3.405117 4.569479 8 H 1.080294 2.159065 3.436824 3.942247 3.376352 9 H 2.132677 1.080234 2.156939 3.428578 3.839043 10 C 3.797055 2.479034 1.522969 2.619456 3.888628 11 C 4.447431 3.956381 2.685476 1.589439 2.606610 12 H 3.361986 3.841375 3.428129 2.195643 1.082940 13 H 2.124508 3.372126 3.909758 3.473591 2.159413 14 H 4.945820 4.595832 3.425434 2.285026 2.954581 15 H 4.198034 2.874152 2.236229 3.359680 4.541113 16 H 4.968697 4.663697 3.505859 2.298162 2.897507 17 S 5.496754 4.588917 3.179200 2.840667 4.188331 18 O 4.879121 3.705954 2.421827 2.835456 4.278110 19 O 6.767082 5.969869 4.560334 3.963119 5.134327 6 7 8 9 10 6 C 0.000000 7 H 4.864722 0.000000 8 H 2.121930 4.856024 0.000000 9 H 3.358835 2.662126 2.463775 0.000000 10 C 4.344105 1.147349 4.637688 2.625567 0.000000 11 C 3.920790 4.059037 5.527389 4.836125 3.234671 12 H 2.131848 5.507756 4.245638 4.921173 4.796012 13 H 1.080914 5.918602 2.436827 4.247744 5.424212 14 H 4.277671 4.974891 5.999093 5.499220 4.004523 15 H 4.874330 1.850284 4.924474 2.772709 1.140459 16 H 4.248188 4.772774 6.023068 5.589660 4.136071 17 S 5.335140 3.482959 6.543733 5.174269 2.807404 18 O 5.105993 2.074649 5.830608 4.032771 1.443224 19 O 6.417273 4.915363 7.835883 6.607304 4.244360 11 12 13 14 15 11 C 0.000000 12 H 2.773098 0.000000 13 H 4.765927 2.452477 0.000000 14 H 1.186056 2.870165 5.002855 0.000000 15 H 3.960713 5.462011 5.928970 4.486706 0.000000 16 H 1.182463 2.743997 4.946691 1.863417 4.997415 17 S 1.812081 4.545139 6.300891 2.478894 3.454465 18 O 2.659556 4.954983 6.165789 3.429205 2.084413 19 O 2.530068 5.224787 7.293298 2.715022 4.763538 16 17 18 19 16 H 0.000000 17 S 2.460064 0.000000 18 O 3.504306 1.535059 0.000000 19 O 2.815646 1.468955 2.910387 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.291132 0.240147 0.002669 2 6 0 2.237318 1.154606 -0.021130 3 6 0 0.885126 0.748166 -0.026811 4 6 0 0.568762 -0.642687 -0.007805 5 6 0 1.695884 -1.550507 0.014052 6 6 0 3.022797 -1.104000 0.020138 7 1 0 -0.018284 2.608512 0.816757 8 1 0 4.317520 0.577105 0.007339 9 1 0 2.472103 2.208927 -0.034841 10 6 0 -0.132694 1.880506 -0.062632 11 6 0 -0.894428 -1.263040 -0.031325 12 1 0 1.523543 -2.619578 0.026044 13 1 0 3.839260 -1.812137 0.037610 14 1 0 -1.049553 -1.897995 -1.021021 15 1 0 -0.101731 2.487449 -1.027675 16 1 0 -1.036601 -2.054324 0.835782 17 16 0 -2.198835 -0.012696 0.105795 18 8 0 -1.463649 1.333653 0.048759 19 8 0 -3.387387 -0.842898 -0.130714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3623370 0.6498399 0.5140440 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 335.5861856107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001149 -0.000659 0.003206 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.227111377612E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016142281 -0.017647927 -0.000133407 2 6 0.002856622 0.007045722 0.000407610 3 6 0.001341120 0.009152795 -0.001346153 4 6 -0.006726167 0.023433623 -0.001242860 5 6 0.032771436 0.006684910 0.000328885 6 6 -0.003009881 0.028658587 0.000205807 7 1 -0.007867994 0.013552921 -0.014842378 8 1 -0.000206853 -0.006299425 -0.000075097 9 1 0.003593473 -0.004114917 -0.000101671 10 6 -0.006713905 0.002149701 -0.002822478 11 6 -0.055436514 -0.025399208 -0.006507851 12 1 0.002088003 0.003820738 0.000009736 13 1 -0.005275273 0.002621258 0.000022495 14 1 0.008326403 -0.020651908 0.032066504 15 1 -0.008386557 0.008980294 0.014628801 16 1 0.012183103 -0.024317783 -0.027157637 17 16 0.016375836 0.041214181 0.008766542 18 8 0.005659828 -0.026534803 0.000873583 19 8 -0.007714959 -0.022348758 -0.003080432 ------------------------------------------------------------------- Cartesian Forces: Max 0.055436514 RMS 0.015886304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066006742 RMS 0.012049813 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 11 15 14 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89245. Iteration 1 RMS(Cart)= 0.07328078 RMS(Int)= 0.00359393 Iteration 2 RMS(Cart)= 0.00369129 RMS(Int)= 0.00014611 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00014596 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63705 -0.00223 -0.00831 0.00000 -0.00831 2.62874 R2 2.59040 0.02920 0.05725 0.00000 0.05724 2.64764 R3 2.04146 0.00559 0.01424 0.00000 0.01424 2.05570 R4 2.66823 -0.00853 -0.00215 0.00000 -0.00214 2.66609 R5 2.04135 0.00536 0.01784 0.00000 0.01784 2.05919 R6 2.69571 -0.02202 -0.04680 0.00000 -0.04664 2.64907 R7 2.87799 -0.01795 -0.04240 0.00000 -0.04231 2.83568 R8 2.73522 -0.04127 -0.05759 0.00000 -0.05759 2.67763 R9 3.00360 -0.06601 -0.19412 0.00000 -0.19403 2.80957 R10 2.64569 -0.00743 -0.01730 0.00000 -0.01731 2.62838 R11 2.04646 0.00204 0.01251 0.00000 0.01251 2.05897 R12 2.04263 0.00520 0.01471 0.00000 0.01471 2.05735 R13 2.16817 -0.02142 -0.06859 0.00000 -0.06859 2.09958 R14 2.15515 -0.01893 -0.05801 0.00000 -0.05801 2.09715 R15 2.72730 -0.01303 -0.02845 0.00000 -0.02852 2.69878 R16 2.24132 -0.03896 -0.14576 0.00000 -0.14576 2.09556 R17 2.23453 -0.03830 -0.13854 0.00000 -0.13854 2.09599 R18 3.42434 0.00862 0.12645 0.00000 0.12637 3.55071 R19 2.90084 0.00891 0.09041 0.00000 0.09026 2.99111 R20 2.77592 -0.02271 -0.06537 0.00000 -0.06537 2.71055 A1 2.08859 -0.00627 -0.00112 0.00000 -0.00108 2.08751 A2 2.10966 0.00017 -0.00930 0.00000 -0.00932 2.10034 A3 2.08493 0.00610 0.01042 0.00000 0.01040 2.09533 A4 2.13487 -0.00675 -0.02348 0.00000 -0.02343 2.11144 A5 2.06652 0.00445 0.01986 0.00000 0.01983 2.08636 A6 2.08179 0.00230 0.00362 0.00000 0.00360 2.08539 A7 2.08632 0.00254 0.00312 0.00000 0.00305 2.08937 A8 2.01097 -0.00165 0.02173 0.00000 0.02157 2.03254 A9 2.18588 -0.00089 -0.02487 0.00000 -0.02463 2.16124 A10 2.02531 0.01690 0.04614 0.00000 0.04607 2.07138 A11 2.19507 0.00238 -0.02107 0.00000 -0.02084 2.17423 A12 2.06268 -0.01928 -0.02506 0.00000 -0.02522 2.03746 A13 2.13895 -0.00285 -0.02460 0.00000 -0.02456 2.11439 A14 2.08910 -0.00251 -0.00700 0.00000 -0.00702 2.08208 A15 2.05513 0.00536 0.03160 0.00000 0.03158 2.08672 A16 2.09232 -0.00356 -0.00007 0.00000 -0.00004 2.09228 A17 2.08834 0.00461 0.00450 0.00000 0.00448 2.09282 A18 2.10253 -0.00104 -0.00443 0.00000 -0.00444 2.09808 A19 1.96828 -0.00224 -0.02799 0.00000 -0.02793 1.94034 A20 1.97953 -0.00487 -0.03774 0.00000 -0.03778 1.94175 A21 1.91005 0.01241 0.10774 0.00000 0.10773 2.01778 A22 1.88407 0.00305 0.01743 0.00000 0.01755 1.90162 A23 1.84754 -0.00562 -0.03493 0.00000 -0.03498 1.81256 A24 1.86712 -0.00296 -0.02550 0.00000 -0.02556 1.84155 A25 1.91952 -0.00648 0.00967 0.00000 0.00962 1.92914 A26 1.94015 -0.00687 -0.00290 0.00000 -0.00317 1.93698 A27 1.97386 0.01510 0.10045 0.00000 0.10039 2.07425 A28 1.81103 0.00245 0.01648 0.00000 0.01678 1.82781 A29 1.91600 -0.00209 -0.06843 0.00000 -0.06829 1.84771 A30 1.89621 -0.00328 -0.06686 0.00000 -0.06670 1.82951 A31 1.83135 -0.01175 -0.07465 0.00000 -0.07467 1.75668 A32 1.75207 0.00427 -0.04124 0.00000 -0.04075 1.71132 A33 2.64083 0.00558 0.14110 0.00000 0.14100 2.78183 A34 2.46048 -0.01734 -0.08439 0.00000 -0.08470 2.37577 D1 0.00108 0.00004 0.00015 0.00000 0.00015 0.00122 D2 -3.14134 0.00012 0.00213 0.00000 0.00212 -3.13922 D3 -3.14072 -0.00004 -0.00170 0.00000 -0.00170 3.14077 D4 0.00005 0.00004 0.00028 0.00000 0.00027 0.00032 D5 -0.00003 -0.00003 -0.00041 0.00000 -0.00040 -0.00043 D6 3.14057 -0.00005 -0.00153 0.00000 -0.00152 3.13905 D7 -3.14142 0.00005 0.00144 0.00000 0.00144 -3.13998 D8 -0.00082 0.00003 0.00032 0.00000 0.00032 -0.00050 D9 -0.00004 -0.00002 0.00050 0.00000 0.00049 0.00045 D10 -3.13512 0.00024 0.00309 0.00000 0.00307 -3.13206 D11 -3.14081 -0.00009 -0.00149 0.00000 -0.00149 3.14089 D12 0.00730 0.00016 0.00111 0.00000 0.00109 0.00839 D13 -0.00188 -0.00007 -0.00098 0.00000 -0.00095 -0.00283 D14 -3.12593 0.00023 -0.00140 0.00000 -0.00141 -3.12733 D15 3.13250 -0.00035 -0.00356 0.00000 -0.00353 3.12897 D16 0.00845 -0.00005 -0.00398 0.00000 -0.00399 0.00446 D17 -1.00644 0.00074 -0.00426 0.00000 -0.00418 -1.01062 D18 1.14203 -0.00075 -0.02977 0.00000 -0.02982 1.11221 D19 -3.05793 0.00097 -0.01321 0.00000 -0.01322 -3.07115 D20 2.14209 0.00099 -0.00169 0.00000 -0.00162 2.14047 D21 -1.99263 -0.00050 -0.02720 0.00000 -0.02725 -2.01988 D22 0.09060 0.00122 -0.01064 0.00000 -0.01066 0.07994 D23 0.00297 0.00010 0.00071 0.00000 0.00068 0.00365 D24 -3.13828 0.00006 0.00182 0.00000 0.00180 -3.13648 D25 3.12841 0.00001 0.00106 0.00000 0.00108 3.12949 D26 -0.01283 -0.00003 0.00217 0.00000 0.00219 -0.01064 D27 2.03314 0.00198 0.01272 0.00000 0.01271 2.04585 D28 -2.25435 -0.00280 0.03695 0.00000 0.03711 -2.21725 D29 -0.11578 -0.00123 0.02082 0.00000 0.02092 -0.09486 D30 -1.09057 0.00196 0.01166 0.00000 0.01161 -1.07896 D31 0.90512 -0.00282 0.03589 0.00000 0.03601 0.94113 D32 3.04369 -0.00124 0.01977 0.00000 0.01983 3.06352 D33 -0.00206 -0.00003 0.00002 0.00000 0.00003 -0.00203 D34 3.14054 -0.00001 0.00114 0.00000 0.00114 -3.14151 D35 3.13920 0.00000 -0.00110 0.00000 -0.00110 3.13810 D36 -0.00139 0.00003 0.00002 0.00000 0.00002 -0.00138 D37 -0.08869 0.00116 0.01545 0.00000 0.01563 -0.07306 D38 -2.21452 0.00030 0.01116 0.00000 0.01118 -2.20334 D39 2.06258 0.00080 0.01773 0.00000 0.01782 2.08040 D40 0.10734 0.00126 -0.01857 0.00000 -0.01871 0.08864 D41 3.01108 -0.00079 0.06665 0.00000 0.06715 3.07823 D42 -2.04353 0.00052 -0.04806 0.00000 -0.04855 -2.09208 D43 0.86021 -0.00154 0.03716 0.00000 0.03730 0.89751 D44 2.27020 0.00045 -0.00595 0.00000 -0.00595 2.26425 D45 -1.10924 -0.00160 0.07926 0.00000 0.07991 -1.02934 D46 -0.01153 -0.00091 0.00387 0.00000 0.00392 -0.00761 D47 -2.64936 0.00895 -0.06043 0.00000 -0.05994 -2.70931 Item Value Threshold Converged? Maximum Force 0.066007 0.000450 NO RMS Force 0.012050 0.000300 NO Maximum Displacement 0.331445 0.001800 NO RMS Displacement 0.073666 0.001200 NO Predicted change in Energy=-1.063276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.482766 -1.768587 0.028661 2 6 0 -4.091833 -1.750177 0.022191 3 6 0 -3.381760 -0.531062 0.021566 4 6 0 -4.084124 0.682097 0.028085 5 6 0 -5.500646 0.647775 0.031664 6 6 0 -6.190977 -0.559694 0.033163 7 1 0 -1.508953 -1.211241 0.870389 8 1 0 -6.019806 -2.714609 0.028303 9 1 0 -3.542120 -2.691016 0.016445 10 6 0 -1.884546 -0.629479 0.001529 11 6 0 -3.447613 2.025606 0.010682 12 1 0 -6.056628 1.584805 0.031875 13 1 0 -7.279640 -0.568319 0.035835 14 1 0 -3.726360 2.576125 -0.910697 15 1 0 -1.525207 -1.106217 -0.933976 16 1 0 -3.826846 2.655516 0.841110 17 16 0 -1.576406 2.143846 0.133461 18 8 0 -1.183085 0.611234 0.091816 19 8 0 -1.454896 3.565529 -0.012992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391069 0.000000 3 C 2.438389 1.410831 0.000000 4 C 2.821711 2.432293 1.401825 0.000000 5 C 2.416430 2.781189 2.424755 1.416942 0.000000 6 C 1.401073 2.413250 2.809387 2.445588 1.390878 7 H 4.100040 2.771491 2.165768 3.305406 4.482523 8 H 1.087828 2.155747 3.424501 3.909537 3.402229 9 H 2.148750 1.089677 2.165905 3.416401 3.870863 10 C 3.774319 2.475582 1.500578 2.561070 3.835161 11 C 4.305586 3.830364 2.557539 1.486763 2.472610 12 H 3.402141 3.870738 3.410560 2.169255 1.089560 13 H 2.160891 3.399865 3.898084 3.431461 2.154930 14 H 4.779526 4.440803 3.262280 2.143979 2.784720 15 H 4.126460 2.813630 2.165792 3.266755 4.451187 16 H 4.793207 4.488984 3.320246 2.149787 2.736390 17 S 5.529716 4.637151 3.229080 2.904559 4.200982 18 O 4.914752 3.747255 2.478698 2.902604 4.318134 19 O 6.684179 5.933919 4.527257 3.902397 4.988324 6 7 8 9 10 6 C 0.000000 7 H 4.800709 0.000000 8 H 2.161708 4.828770 0.000000 9 H 3.399890 2.655697 2.477826 0.000000 10 C 4.307112 1.111052 4.631291 2.645319 0.000000 11 C 3.769659 3.869713 5.393155 4.717572 3.081028 12 H 2.148703 5.403917 4.299573 4.960406 4.723371 13 H 1.088701 5.866060 2.488734 4.298287 5.395549 14 H 4.098605 4.736381 5.842386 5.351290 3.807929 15 H 4.796192 1.807493 4.869736 2.735476 1.109763 16 H 4.071789 4.508358 5.857300 5.417245 3.907507 17 S 5.349155 3.435727 6.584789 5.220499 2.793507 18 O 5.143296 2.008427 5.870190 4.059012 1.428134 19 O 6.280928 4.858067 7.764035 6.595584 4.216977 11 12 13 14 15 11 C 0.000000 12 H 2.646075 0.000000 13 H 4.627474 2.476231 0.000000 14 H 1.108922 2.702093 4.838311 0.000000 15 H 3.794251 5.358007 5.860322 4.290135 0.000000 16 H 1.109151 2.602539 4.792011 1.756482 4.753852 17 S 1.878955 4.516109 6.316032 2.428876 3.421249 18 O 2.671164 4.970196 6.209868 3.366612 2.029515 19 O 2.518500 5.010111 7.142739 2.635212 4.762180 16 17 18 19 16 H 0.000000 17 S 2.413930 0.000000 18 O 3.424909 1.582825 0.000000 19 O 2.680254 1.434363 2.968623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.277883 0.242274 0.009873 2 6 0 2.239951 1.168236 -0.009159 3 6 0 0.892888 0.748971 -0.018328 4 6 0 0.591195 -0.619963 -0.007618 5 6 0 1.658767 -1.551492 0.008782 6 6 0 2.983400 -1.127474 0.018626 7 1 0 -0.035131 2.519635 0.814786 8 1 0 4.312898 0.577052 0.016019 9 1 0 2.470233 2.233264 -0.018200 10 6 0 -0.144384 1.832803 -0.051678 11 6 0 -0.785527 -1.180721 -0.033121 12 1 0 1.435723 -2.617972 0.012351 13 1 0 3.791887 -1.856488 0.031120 14 1 0 -0.944669 -1.779348 -0.952919 15 1 0 -0.079960 2.422579 -0.989542 16 1 0 -0.937929 -1.897379 0.799579 17 16 0 -2.246020 -0.003325 0.072588 18 8 0 -1.500398 1.392231 0.030101 19 8 0 -3.294824 -0.970224 -0.077458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3605794 0.6584300 0.5185831 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 337.4721568113 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000061 0.000364 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001074 0.000597 -0.002845 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.457313899230E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677385 -0.000537396 -0.000031683 2 6 0.000783968 0.001102001 0.000282613 3 6 0.000028461 0.000713814 -0.000509092 4 6 -0.000161597 0.002256226 -0.000577733 5 6 0.002631887 0.000297614 0.000482583 6 6 0.000077556 0.001157205 -0.000022480 7 1 -0.000097062 -0.000010818 -0.000379114 8 1 0.000007992 -0.000149931 0.000025343 9 1 0.000039243 0.000077712 0.000022091 10 6 -0.000890337 -0.000521236 -0.001546885 11 6 -0.000192936 -0.002634035 0.000113472 12 1 0.000285720 -0.000136785 0.000047581 13 1 -0.000081086 0.000130029 0.000018446 14 1 -0.000371364 -0.000736108 0.000653038 15 1 -0.000291454 0.000538653 0.000219127 16 1 -0.000708282 -0.001015921 -0.000855684 17 16 -0.002385813 -0.002394245 0.006593923 18 8 -0.000520422 0.001371899 -0.000241246 19 8 0.001168139 0.000491322 -0.004294300 ------------------------------------------------------------------- Cartesian Forces: Max 0.006593923 RMS 0.001384029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986414 RMS 0.000937941 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 11 15 14 16 ITU= 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02550 0.00138 0.00848 0.01187 0.01469 Eigenvalues --- 0.01600 0.02022 0.02087 0.02148 0.02216 Eigenvalues --- 0.02278 0.02321 0.02845 0.04410 0.05279 Eigenvalues --- 0.06402 0.07085 0.08630 0.11957 0.12000 Eigenvalues --- 0.12503 0.12908 0.15439 0.15996 0.16012 Eigenvalues --- 0.16091 0.17666 0.21989 0.22356 0.22942 Eigenvalues --- 0.24079 0.25109 0.28960 0.29893 0.31805 Eigenvalues --- 0.33662 0.33683 0.33734 0.33891 0.37206 Eigenvalues --- 0.37230 0.37639 0.39084 0.43027 0.43320 Eigenvalues --- 0.44948 0.47492 0.48909 0.52622 0.56004 Eigenvalues --- 0.89159 RFO step: Lambda=-2.71488677D-02 EMin=-2.55008023D-02 I= 1 Eig= -2.55D-02 Dot1= 3.58D-03 I= 1 Stepn= 5.37D-01 RXN= 5.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.58D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.37D-01 in eigenvector direction(s). Step.Grad= 3.81D-04. Quartic linear search produced a step of -0.00470. Maximum step size ( 0.215) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07535660 RMS(Int)= 0.00773679 Iteration 2 RMS(Cart)= 0.00709994 RMS(Int)= 0.00406723 Iteration 3 RMS(Cart)= 0.00008378 RMS(Int)= 0.00406662 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00406662 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00406662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62874 -0.00038 0.00000 0.01299 0.01307 2.64181 R2 2.64764 0.00072 0.00003 0.00672 0.00689 2.65454 R3 2.05570 0.00013 0.00001 -0.00065 -0.00065 2.05505 R4 2.66609 -0.00160 0.00000 -0.04529 -0.04534 2.62074 R5 2.05919 -0.00005 0.00001 -0.00871 -0.00870 2.05049 R6 2.64907 -0.00140 -0.00003 -0.01356 -0.01446 2.63460 R7 2.83568 -0.00176 -0.00002 -0.03413 -0.03421 2.80148 R8 2.67763 -0.00324 -0.00003 -0.04579 -0.04591 2.63173 R9 2.80957 -0.00499 -0.00011 -0.09037 -0.09136 2.71822 R10 2.62838 -0.00070 -0.00001 0.00265 0.00269 2.63107 R11 2.05897 -0.00026 0.00001 -0.01202 -0.01201 2.04696 R12 2.05735 0.00008 0.00001 -0.00204 -0.00203 2.05531 R13 2.09958 -0.00032 -0.00004 0.01729 0.01725 2.11684 R14 2.09715 -0.00051 -0.00003 0.01880 0.01877 2.11591 R15 2.69878 -0.00066 -0.00002 0.04168 0.04181 2.74059 R16 2.09556 -0.00081 -0.00008 0.03141 0.03133 2.12689 R17 2.09599 -0.00098 -0.00008 0.03248 0.03240 2.12839 R18 3.55071 -0.00118 0.00007 -0.06858 -0.06789 3.48283 R19 2.99111 -0.00184 0.00005 -0.03563 -0.03495 2.95616 R20 2.71055 0.00102 -0.00004 -0.02082 -0.02086 2.68970 A1 2.08751 -0.00044 0.00000 -0.01363 -0.01363 2.07388 A2 2.10034 0.00014 -0.00001 -0.00074 -0.00075 2.09959 A3 2.09533 0.00030 0.00001 0.01437 0.01438 2.10971 A4 2.11144 -0.00027 -0.00001 0.00376 0.00356 2.11500 A5 2.08636 0.00021 0.00001 -0.00013 -0.00002 2.08633 A6 2.08539 0.00006 0.00000 -0.00363 -0.00353 2.08185 A7 2.08937 0.00022 0.00000 0.01168 0.01174 2.10111 A8 2.03254 -0.00066 0.00001 -0.03383 -0.03315 1.99938 A9 2.16124 0.00044 -0.00002 0.02214 0.02139 2.18264 A10 2.07138 0.00076 0.00003 -0.00504 -0.00462 2.06676 A11 2.17423 0.00056 -0.00001 0.06083 0.05910 2.23333 A12 2.03746 -0.00133 -0.00001 -0.05595 -0.05473 1.98273 A13 2.11439 0.00002 -0.00001 0.01462 0.01434 2.12873 A14 2.08208 -0.00019 0.00000 -0.00486 -0.00473 2.07735 A15 2.08672 0.00017 0.00002 -0.00976 -0.00961 2.07710 A16 2.09228 -0.00028 0.00000 -0.01139 -0.01142 2.08087 A17 2.09282 0.00028 0.00000 0.01948 0.01949 2.11231 A18 2.09808 0.00001 0.00000 -0.00809 -0.00808 2.09001 A19 1.94034 0.00013 -0.00002 0.00588 0.00402 1.94437 A20 1.94175 0.00008 -0.00002 0.00892 0.01145 1.95320 A21 2.01778 -0.00064 0.00006 -0.09601 -0.09602 1.92177 A22 1.90162 0.00005 0.00001 -0.00236 -0.00320 1.89842 A23 1.81256 0.00014 -0.00002 0.03560 0.03422 1.84678 A24 1.84155 0.00027 -0.00001 0.05391 0.05409 1.89564 A25 1.92914 -0.00080 0.00001 -0.06131 -0.06523 1.86390 A26 1.93698 -0.00042 0.00000 -0.05027 -0.04560 1.89138 A27 2.07425 -0.00023 0.00006 -0.05502 -0.05215 2.02210 A28 1.82781 -0.00002 0.00001 -0.04779 -0.05655 1.77127 A29 1.84771 0.00092 -0.00004 0.11633 0.11596 1.96367 A30 1.82951 0.00066 -0.00004 0.10848 0.10366 1.93318 A31 1.75668 0.00032 -0.00004 0.01841 0.01176 1.76845 A32 1.71132 0.00208 -0.00003 0.17006 0.15501 1.86634 A33 2.78183 -0.00304 0.00008 -0.23345 -0.22449 2.55734 A34 2.37577 -0.00052 -0.00005 0.04098 0.04356 2.41934 D1 0.00122 0.00001 0.00000 0.00065 0.00090 0.00213 D2 -3.13922 -0.00002 0.00000 -0.00015 0.00042 -3.13880 D3 3.14077 0.00002 0.00000 0.00091 0.00081 3.14158 D4 0.00032 0.00000 0.00000 0.00011 0.00033 0.00065 D5 -0.00043 0.00000 0.00000 -0.00002 -0.00029 -0.00073 D6 3.13905 0.00002 0.00000 -0.00018 -0.00048 3.13857 D7 -3.13998 -0.00002 0.00000 -0.00026 -0.00019 -3.14017 D8 -0.00050 0.00000 0.00000 -0.00042 -0.00037 -0.00087 D9 0.00045 -0.00001 0.00000 0.00012 0.00044 0.00089 D10 -3.13206 -0.00001 0.00000 0.00073 0.00181 -3.13025 D11 3.14089 0.00001 0.00000 0.00091 0.00093 -3.14136 D12 0.00839 0.00001 0.00000 0.00152 0.00229 0.01068 D13 -0.00283 0.00000 0.00000 -0.00149 -0.00238 -0.00521 D14 -3.12733 0.00006 0.00000 0.01062 0.01186 -3.11548 D15 3.12897 0.00000 0.00000 -0.00246 -0.00420 3.12477 D16 0.00446 0.00006 0.00000 0.00966 0.01004 0.01450 D17 -1.01062 0.00017 0.00000 0.03187 0.03151 -0.97911 D18 1.11221 0.00037 -0.00002 0.03915 0.03830 1.15051 D19 -3.07115 0.00033 -0.00001 0.04756 0.04865 -3.02250 D20 2.14047 0.00016 0.00000 0.03259 0.03302 2.17349 D21 -2.01988 0.00037 -0.00002 0.03986 0.03981 -1.98007 D22 0.07994 0.00032 -0.00001 0.04828 0.05016 0.13010 D23 0.00365 0.00001 0.00000 0.00216 0.00305 0.00670 D24 -3.13648 -0.00002 0.00000 0.00178 0.00236 -3.13412 D25 3.12949 -0.00003 0.00000 -0.00791 -0.00815 3.12134 D26 -0.01064 -0.00006 0.00000 -0.00829 -0.00884 -0.01948 D27 2.04585 -0.00011 0.00001 -0.00464 -0.00936 2.03649 D28 -2.21725 -0.00087 0.00002 -0.13070 -0.13358 -2.35083 D29 -0.09486 -0.00050 0.00001 -0.06794 -0.07132 -0.16618 D30 -1.07896 -0.00007 0.00001 0.00683 0.00392 -1.07504 D31 0.94113 -0.00083 0.00002 -0.11922 -0.12030 0.82083 D32 3.06352 -0.00046 0.00001 -0.05646 -0.05804 3.00548 D33 -0.00203 -0.00001 0.00000 -0.00141 -0.00172 -0.00375 D34 -3.14151 -0.00002 0.00000 -0.00129 -0.00157 3.14011 D35 3.13810 0.00001 0.00000 -0.00103 -0.00103 3.13707 D36 -0.00138 0.00000 0.00000 -0.00090 -0.00088 -0.00226 D37 -0.07306 -0.00016 0.00001 -0.05129 -0.05537 -0.12844 D38 -2.20334 -0.00004 0.00001 -0.02755 -0.02831 -2.23164 D39 2.08040 -0.00026 0.00001 -0.06126 -0.06450 2.01590 D40 0.08864 0.00050 -0.00001 0.05598 0.05608 0.14471 D41 3.07823 -0.00158 0.00004 -0.09376 -0.10882 2.96941 D42 -2.09208 0.00094 -0.00002 0.07811 0.08554 -2.00654 D43 0.89751 -0.00114 0.00002 -0.07163 -0.07935 0.81816 D44 2.26425 0.00034 0.00000 0.04243 0.04353 2.30778 D45 -1.02934 -0.00173 0.00004 -0.10731 -0.12137 -1.15070 D46 -0.00761 -0.00016 0.00000 0.00102 0.00422 -0.00339 D47 -2.70931 0.00227 -0.00004 0.15766 0.13531 -2.57400 Item Value Threshold Converged? Maximum Force 0.004986 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.384300 0.001800 NO RMS Displacement 0.076541 0.001200 NO Predicted change in Energy=-6.752362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.453541 -1.745603 0.031120 2 6 0 -4.055869 -1.719054 0.017811 3 6 0 -3.360459 -0.519173 0.020073 4 6 0 -4.047332 0.693937 0.036867 5 6 0 -5.439700 0.667106 0.044805 6 6 0 -6.153955 -0.528030 0.044388 7 1 0 -1.517724 -1.291770 0.839861 8 1 0 -5.984283 -2.694779 0.029131 9 1 0 -3.503195 -2.652737 0.004851 10 6 0 -1.885198 -0.662032 -0.010551 11 6 0 -3.497048 2.022705 0.012048 12 1 0 -5.983360 1.603976 0.050773 13 1 0 -7.241345 -0.506876 0.052148 14 1 0 -3.851314 2.503626 -0.941874 15 1 0 -1.528842 -1.111651 -0.972095 16 1 0 -4.030209 2.642185 0.786982 17 16 0 -1.670182 2.140282 0.225366 18 8 0 -1.255225 0.633582 0.156091 19 8 0 -1.305433 3.486436 -0.058681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397987 0.000000 3 C 2.425952 1.386836 0.000000 4 C 2.815815 2.413082 1.394171 0.000000 5 C 2.412787 2.758528 2.393974 1.392649 0.000000 6 C 1.404721 2.412719 2.793616 2.435389 1.392303 7 H 4.043597 2.701946 2.159775 3.314626 4.455468 8 H 1.087486 2.161238 3.408489 3.903234 3.405743 9 H 2.151146 1.085071 2.138387 3.390772 3.843566 10 C 3.729468 2.414521 1.482478 2.552591 3.795280 11 C 4.245983 3.783262 2.545558 1.438420 2.369096 12 H 3.391279 3.841724 3.374658 2.139292 1.083203 13 H 2.175117 3.408492 3.881039 3.412317 2.150399 14 H 4.644329 4.335189 3.209921 2.066720 2.620937 15 H 4.100194 2.781135 2.165698 3.258979 4.415073 16 H 4.674386 4.428622 3.321280 2.087735 2.537406 17 S 5.426936 4.541921 3.157828 2.788957 4.051186 18 O 4.827214 3.660277 2.404029 2.795303 4.186088 19 O 6.677507 5.887943 4.502692 3.914740 5.005147 6 7 8 9 10 6 C 0.000000 7 H 4.765576 0.000000 8 H 2.173436 4.751407 0.000000 9 H 3.397421 2.547855 2.481563 0.000000 10 C 4.271212 1.120182 4.575602 2.565357 0.000000 11 C 3.683265 3.948258 5.333037 4.675451 3.131514 12 H 2.138829 5.380512 4.298810 4.926757 4.683319 13 H 1.087624 5.830642 2.523421 4.310537 5.358761 14 H 3.932658 4.798463 5.702264 5.254098 3.841140 15 H 4.771322 1.820920 4.833187 2.688389 1.119694 16 H 3.887416 4.668124 5.733754 5.378259 4.019326 17 S 5.220809 3.489961 6.482884 5.136301 2.820434 18 O 5.035809 2.059958 5.784298 3.984487 1.450259 19 O 6.295611 4.866590 7.752856 6.521015 4.189061 11 12 13 14 15 11 C 0.000000 12 H 2.521623 0.000000 13 H 4.518866 2.457280 0.000000 14 H 1.125503 2.518003 4.641499 0.000000 15 H 3.829695 5.316354 5.835025 4.297094 0.000000 16 H 1.126295 2.331240 4.557188 1.743602 4.841744 17 S 1.843032 4.349897 6.170519 2.500361 3.468279 18 O 2.641246 4.827838 6.094677 3.382642 2.096070 19 O 2.636416 5.043673 7.154990 2.868354 4.693256 16 17 18 19 16 H 0.000000 17 S 2.477307 0.000000 18 O 3.483253 1.564331 0.000000 19 O 2.975283 1.423326 2.861367 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.241328 0.240329 0.011419 2 6 0 2.194538 1.166343 -0.021684 3 6 0 0.870686 0.753346 -0.034534 4 6 0 0.555365 -0.604535 -0.013452 5 6 0 1.598513 -1.526786 0.014208 6 6 0 2.933004 -1.130023 0.029146 7 1 0 0.025794 2.574140 0.762647 8 1 0 4.274316 0.580136 0.021112 9 1 0 2.419548 2.227698 -0.038282 10 6 0 -0.118375 1.856489 -0.085291 11 6 0 -0.748484 -1.210795 -0.051909 12 1 0 1.364804 -2.584433 0.023674 13 1 0 3.719155 -1.881265 0.052120 14 1 0 -0.800303 -1.810578 -1.002872 15 1 0 -0.063667 2.422646 -1.049753 16 1 0 -0.785455 -2.022819 0.727700 17 16 0 -2.175878 -0.060002 0.135144 18 8 0 -1.461021 1.329756 0.066717 19 8 0 -3.351430 -0.806218 -0.159977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4136764 0.6757369 0.5329086 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 339.5062732133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002401 -0.000411 0.002307 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.385109133578E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 0.9989 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 -0.001852314 0.004556879 0.000026914 2 6 -0.017774257 -0.016028568 0.000543942 3 6 0.006150984 -0.000989091 -0.001500431 4 6 -0.003851471 -0.021448447 0.000621304 5 6 -0.024237027 -0.006412781 0.001194453 6 6 0.001841507 -0.007909579 -0.000078418 7 1 0.001554197 0.006759882 -0.004279084 8 1 -0.000260167 0.000902871 0.000010757 9 1 0.000014617 -0.004070192 -0.000037562 10 6 0.012953757 0.012274933 -0.003416768 11 6 0.001844591 0.036652758 -0.006598528 12 1 -0.004436072 0.003139495 0.000104853 13 1 -0.000054154 -0.001559603 -0.000018475 14 1 0.009815569 0.003078106 0.003554327 15 1 0.000353926 0.006564054 0.005855938 16 1 0.011103472 0.001299714 -0.002402965 17 16 0.005496750 -0.001222851 0.019172959 18 8 0.006904681 -0.022988069 -0.001246721 19 8 -0.005568590 0.007400490 -0.011506497 ------------------------------------------------------------------- Cartesian Forces: Max 0.036652758 RMS 0.009521759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047182477 RMS 0.008144058 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 11 15 14 17 16 ITU= 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83691. Iteration 1 RMS(Cart)= 0.06364575 RMS(Int)= 0.00453555 Iteration 2 RMS(Cart)= 0.00499301 RMS(Int)= 0.00052895 Iteration 3 RMS(Cart)= 0.00002832 RMS(Int)= 0.00052858 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00052858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64181 -0.00068 -0.01094 0.00000 -0.01095 2.63086 R2 2.65454 -0.00525 -0.00577 0.00000 -0.00579 2.64875 R3 2.05505 -0.00066 0.00054 0.00000 0.00054 2.05559 R4 2.62074 0.02510 0.03795 0.00000 0.03796 2.65870 R5 2.05049 0.00351 0.00728 0.00000 0.00728 2.05777 R6 2.63460 0.01349 0.01211 0.00000 0.01225 2.64685 R7 2.80148 0.01818 0.02863 0.00000 0.02869 2.83016 R8 2.63173 0.02982 0.03842 0.00000 0.03843 2.67015 R9 2.71822 0.04718 0.07646 0.00000 0.07655 2.79477 R10 2.63107 0.00481 -0.00226 0.00000 -0.00226 2.62881 R11 2.04696 0.00494 0.01005 0.00000 0.01005 2.05701 R12 2.05531 0.00002 0.00170 0.00000 0.00170 2.05701 R13 2.11684 -0.00654 -0.01444 0.00000 -0.01444 2.10240 R14 2.11591 -0.00755 -0.01571 0.00000 -0.01571 2.10021 R15 2.74059 -0.01237 -0.03499 0.00000 -0.03502 2.70558 R16 2.12689 -0.00479 -0.02622 0.00000 -0.02622 2.10067 R17 2.12839 -0.00619 -0.02711 0.00000 -0.02711 2.10128 R18 3.48283 0.00284 0.05681 0.00000 0.05671 3.53954 R19 2.95616 0.00727 0.02925 0.00000 0.02914 2.98529 R20 2.68970 0.00787 0.01745 0.00000 0.01745 2.70715 A1 2.07388 0.00485 0.01140 0.00000 0.01141 2.08529 A2 2.09959 -0.00174 0.00063 0.00000 0.00063 2.10022 A3 2.10971 -0.00311 -0.01203 0.00000 -0.01203 2.09768 A4 2.11500 0.00125 -0.00298 0.00000 -0.00295 2.11205 A5 2.08633 -0.00274 0.00002 0.00000 0.00000 2.08634 A6 2.08185 0.00149 0.00296 0.00000 0.00294 2.08479 A7 2.10111 -0.00389 -0.00983 0.00000 -0.00986 2.09125 A8 1.99938 0.01006 0.02774 0.00000 0.02763 2.02702 A9 2.18264 -0.00618 -0.01790 0.00000 -0.01776 2.16488 A10 2.06676 -0.00570 0.00386 0.00000 0.00383 2.07059 A11 2.23333 -0.01281 -0.04946 0.00000 -0.04927 2.18405 A12 1.98273 0.01852 0.04581 0.00000 0.04567 2.02840 A13 2.12873 -0.00107 -0.01200 0.00000 -0.01198 2.11675 A14 2.07735 0.00285 0.00396 0.00000 0.00394 2.08130 A15 2.07710 -0.00178 0.00805 0.00000 0.00803 2.08513 A16 2.08087 0.00456 0.00955 0.00000 0.00956 2.09042 A17 2.11231 -0.00388 -0.01631 0.00000 -0.01632 2.09599 A18 2.09001 -0.00068 0.00676 0.00000 0.00676 2.09677 A19 1.94437 0.00067 -0.00337 0.00000 -0.00321 1.94115 A20 1.95320 -0.00125 -0.00958 0.00000 -0.00982 1.94338 A21 1.92177 0.01550 0.08036 0.00000 0.08036 2.00213 A22 1.89842 0.00112 0.00268 0.00000 0.00279 1.90121 A23 1.84678 -0.00882 -0.02864 0.00000 -0.02843 1.81835 A24 1.89564 -0.00796 -0.04527 0.00000 -0.04533 1.85031 A25 1.86390 0.00687 0.05459 0.00000 0.05515 1.91905 A26 1.89138 0.00652 0.03816 0.00000 0.03761 1.92899 A27 2.02210 0.00158 0.04364 0.00000 0.04328 2.06538 A28 1.77127 0.00181 0.04733 0.00000 0.04850 1.81977 A29 1.96367 -0.00771 -0.09705 0.00000 -0.09711 1.86656 A30 1.93318 -0.00829 -0.08676 0.00000 -0.08612 1.84706 A31 1.76845 0.00636 -0.00985 0.00000 -0.00888 1.75957 A32 1.86634 -0.01188 -0.12973 0.00000 -0.12788 1.73845 A33 2.55734 0.00196 0.18788 0.00000 0.18698 2.74432 A34 2.41934 -0.00471 -0.03646 0.00000 -0.03688 2.38246 D1 0.00213 0.00000 -0.00076 0.00000 -0.00080 0.00132 D2 -3.13880 -0.00011 -0.00035 0.00000 -0.00045 -3.13925 D3 3.14158 0.00006 -0.00068 0.00000 -0.00067 3.14091 D4 0.00065 -0.00005 -0.00028 0.00000 -0.00031 0.00034 D5 -0.00073 0.00010 0.00025 0.00000 0.00029 -0.00044 D6 3.13857 0.00003 0.00040 0.00000 0.00045 3.13902 D7 -3.14017 0.00003 0.00015 0.00000 0.00014 -3.14003 D8 -0.00087 -0.00003 0.00031 0.00000 0.00030 -0.00057 D9 0.00089 -0.00018 -0.00037 0.00000 -0.00042 0.00048 D10 -3.13025 -0.00021 -0.00151 0.00000 -0.00171 -3.13196 D11 -3.14136 -0.00006 -0.00078 0.00000 -0.00077 3.14105 D12 0.01068 -0.00010 -0.00192 0.00000 -0.00206 0.00862 D13 -0.00521 0.00030 0.00199 0.00000 0.00213 -0.00308 D14 -3.11548 -0.00017 -0.00992 0.00000 -0.01010 -3.12557 D15 3.12477 0.00044 0.00351 0.00000 0.00382 3.12859 D16 0.01450 -0.00002 -0.00840 0.00000 -0.00841 0.00610 D17 -0.97911 -0.00003 -0.02637 0.00000 -0.02634 -1.00545 D18 1.15051 0.00100 -0.03205 0.00000 -0.03195 1.11856 D19 -3.02250 0.00074 -0.04072 0.00000 -0.04084 -3.06334 D20 2.17349 -0.00009 -0.02764 0.00000 -0.02776 2.14573 D21 -1.98007 0.00094 -0.03332 0.00000 -0.03338 -2.01345 D22 0.13010 0.00068 -0.04198 0.00000 -0.04226 0.08784 D23 0.00670 -0.00020 -0.00255 0.00000 -0.00269 0.00401 D24 -3.13412 -0.00009 -0.00197 0.00000 -0.00206 -3.13618 D25 3.12134 -0.00029 0.00682 0.00000 0.00685 3.12819 D26 -0.01948 -0.00018 0.00740 0.00000 0.00748 -0.01200 D27 2.03649 -0.00406 0.00783 0.00000 0.00848 2.04497 D28 -2.35083 0.00391 0.11180 0.00000 0.11225 -2.23858 D29 -0.16618 -0.00062 0.05969 0.00000 0.06028 -0.10590 D30 -1.07504 -0.00417 -0.00328 0.00000 -0.00289 -1.07793 D31 0.82083 0.00380 0.10068 0.00000 0.10088 0.92171 D32 3.00548 -0.00073 0.04858 0.00000 0.04891 3.05438 D33 -0.00375 -0.00001 0.00144 0.00000 0.00149 -0.00226 D34 3.14011 0.00006 0.00131 0.00000 0.00136 3.14147 D35 3.13707 -0.00011 0.00086 0.00000 0.00086 3.13793 D36 -0.00226 -0.00004 0.00073 0.00000 0.00073 -0.00153 D37 -0.12844 0.00042 0.04634 0.00000 0.04666 -0.08178 D38 -2.23164 -0.00360 0.02369 0.00000 0.02366 -2.20799 D39 2.01590 0.00355 0.05398 0.00000 0.05429 2.07019 D40 0.14471 0.00270 -0.04693 0.00000 -0.04721 0.09751 D41 2.96941 -0.00217 0.09107 0.00000 0.09328 3.06269 D42 -2.00654 -0.00149 -0.07159 0.00000 -0.07281 -2.07936 D43 0.81816 -0.00636 0.06641 0.00000 0.06767 0.88583 D44 2.30778 0.00584 -0.03643 0.00000 -0.03673 2.27105 D45 -1.15070 0.00097 0.10157 0.00000 0.10375 -1.04695 D46 -0.00339 -0.00294 -0.00353 0.00000 -0.00361 -0.00700 D47 -2.57400 0.01083 -0.11324 0.00000 -0.11094 -2.68494 Item Value Threshold Converged? Maximum Force 0.047182 0.000450 NO RMS Force 0.008144 0.000300 NO Maximum Displacement 0.319973 0.001800 NO RMS Displacement 0.064054 0.001200 NO Predicted change in Energy=-2.255180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478101 -1.765134 0.028919 2 6 0 -4.086067 -1.745445 0.021430 3 6 0 -3.378316 -0.529500 0.021317 4 6 0 -4.078157 0.683756 0.029409 5 6 0 -5.490747 0.650661 0.033718 6 6 0 -6.185016 -0.554811 0.034844 7 1 0 -1.510281 -1.225126 0.865971 8 1 0 -6.014140 -2.711660 0.028286 9 1 0 -3.535905 -2.685144 0.014601 10 6 0 -1.884568 -0.635517 -0.000064 11 6 0 -3.456076 2.025357 0.010836 12 1 0 -6.044712 1.587680 0.034871 13 1 0 -7.273530 -0.558550 0.038299 14 1 0 -3.747576 2.565876 -0.915760 15 1 0 -1.525929 -1.107974 -0.939923 16 1 0 -3.860887 2.654189 0.833712 17 16 0 -1.591750 2.142859 0.147824 18 8 0 -1.194232 0.614628 0.102015 19 8 0 -1.428226 3.555987 -0.021191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392193 0.000000 3 C 2.436379 1.406923 0.000000 4 C 2.820799 2.429227 1.400655 0.000000 5 C 2.415833 2.777517 2.419772 1.412984 0.000000 6 C 1.401659 2.413168 2.806847 2.443959 1.391105 7 H 4.090948 2.760191 2.164923 3.307212 4.478318 8 H 1.087772 2.156637 3.421905 3.908565 3.402818 9 H 2.149127 1.088926 2.161407 3.412293 3.866441 10 C 3.767009 2.465563 1.497659 2.559919 3.828828 11 C 4.296131 3.823081 2.556062 1.478926 2.455646 12 H 3.400360 3.866031 3.404747 2.164358 1.088523 13 H 2.163215 3.401312 3.895359 3.428383 2.154188 14 H 4.758653 4.424973 3.255122 2.131901 2.758297 15 H 4.121914 2.808002 2.165630 3.265543 4.445285 16 H 4.774253 4.479653 3.320955 2.139326 2.703805 17 S 5.512738 4.621310 3.217038 2.885347 4.176345 18 O 4.901035 3.733517 2.466935 2.885667 4.297209 19 O 6.687177 5.930524 4.527236 3.908248 4.994799 6 7 8 9 10 6 C 0.000000 7 H 4.795127 0.000000 8 H 2.163617 4.816248 0.000000 9 H 3.399488 2.638112 2.478414 0.000000 10 C 4.301348 1.112541 4.622179 2.632129 0.000000 11 C 3.755657 3.883686 5.383617 4.711180 3.090309 12 H 2.147080 5.400339 4.299454 4.954952 4.717057 13 H 1.088525 5.860409 2.494403 4.300326 5.389648 14 H 4.072278 4.748868 5.820732 5.337002 3.815523 15 H 4.791999 1.809758 4.863463 2.727378 1.111383 16 H 4.041961 4.536020 5.837598 5.411565 3.927237 17 S 5.328066 3.444662 6.567966 5.206449 2.797676 18 O 5.126405 2.016981 5.856718 4.047169 1.431729 19 O 6.287198 4.863418 7.766367 6.587512 4.216326 11 12 13 14 15 11 C 0.000000 12 H 2.625485 0.000000 13 H 4.609803 2.473117 0.000000 14 H 1.111626 2.671591 4.806726 0.000000 15 H 3.800944 5.351277 5.856082 4.293421 0.000000 16 H 1.111947 2.558257 4.753999 1.755361 4.769872 17 S 1.873042 4.488859 6.292236 2.440848 3.428621 18 O 2.667285 4.947575 6.191790 3.370875 2.040347 19 O 2.540872 5.018896 7.148463 2.675810 4.754592 16 17 18 19 16 H 0.000000 17 S 2.425054 0.000000 18 O 3.436021 1.579750 0.000000 19 O 2.731655 1.432563 2.953223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.272430 0.241023 0.009885 2 6 0 2.233352 1.167340 -0.011519 3 6 0 0.889918 0.749577 -0.021037 4 6 0 0.585529 -0.617544 -0.008315 5 6 0 1.648843 -1.547891 0.010141 6 6 0 2.975255 -1.128729 0.020518 7 1 0 -0.023823 2.529320 0.806296 8 1 0 4.307227 0.576285 0.016426 9 1 0 2.463134 2.231694 -0.022015 10 6 0 -0.139029 1.837211 -0.057104 11 6 0 -0.779546 -1.185915 -0.035681 12 1 0 1.423725 -2.612871 0.015004 13 1 0 3.779912 -1.861675 0.034831 14 1 0 -0.922055 -1.786213 -0.960369 15 1 0 -0.075850 2.422809 -0.999576 16 1 0 -0.913384 -1.918589 0.789972 17 16 0 -2.234034 -0.011698 0.082487 18 8 0 -1.493631 1.383015 0.035671 19 8 0 -3.308227 -0.943518 -0.090881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3693007 0.6608864 0.5206446 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 337.7583830733 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000271 -0.000060 0.000532 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002132 0.000347 -0.001779 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.460139894603E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254503 0.000304915 -0.000025686 2 6 -0.002091651 -0.001467910 0.000326850 3 6 0.001077477 0.000319419 -0.000600667 4 6 -0.000878794 -0.000882586 -0.000483322 5 6 -0.001315089 -0.000587615 0.000565338 6 6 0.000380292 -0.000346749 -0.000023900 7 1 0.000153591 0.001104402 -0.001103997 8 1 -0.000036598 0.000022780 0.000020331 9 1 0.000042987 -0.000576189 0.000013773 10 6 0.001366629 0.001696003 -0.001904923 11 6 0.000205432 0.003417434 -0.000603146 12 1 -0.000425777 0.000397576 0.000047489 13 1 -0.000068684 -0.000146981 0.000013488 14 1 0.001343389 -0.000354155 0.001289032 15 1 -0.000172445 0.001569186 0.001160196 16 1 0.001244927 -0.000825839 -0.001343261 17 16 -0.000415896 -0.002152799 0.008325309 18 8 0.000062336 -0.002618217 -0.000403545 19 8 -0.000726628 0.001127325 -0.005269358 ------------------------------------------------------------------- Cartesian Forces: Max 0.008325309 RMS 0.001668378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003728850 RMS 0.000929141 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 11 15 14 17 16 18 ITU= 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00700 0.00449 0.00933 0.01196 0.01505 Eigenvalues --- 0.01691 0.02023 0.02088 0.02148 0.02217 Eigenvalues --- 0.02278 0.02321 0.02865 0.04441 0.05351 Eigenvalues --- 0.06510 0.07447 0.08274 0.11694 0.12274 Eigenvalues --- 0.12798 0.13017 0.14315 0.15993 0.16010 Eigenvalues --- 0.16061 0.17492 0.22001 0.22502 0.22834 Eigenvalues --- 0.24631 0.25755 0.28032 0.30022 0.33626 Eigenvalues --- 0.33672 0.33689 0.33805 0.34655 0.36928 Eigenvalues --- 0.37230 0.37247 0.40866 0.42423 0.44184 Eigenvalues --- 0.46073 0.47514 0.49028 0.52040 0.59149 Eigenvalues --- 0.88572 RFO step: Lambda=-9.27657497D-03 EMin=-6.99691486D-03 Quartic linear search produced a step of -0.01854. Iteration 1 RMS(Cart)= 0.04200164 RMS(Int)= 0.03133797 Iteration 2 RMS(Cart)= 0.02097995 RMS(Int)= 0.00993376 Iteration 3 RMS(Cart)= 0.00771194 RMS(Int)= 0.00576023 Iteration 4 RMS(Cart)= 0.00033694 RMS(Int)= 0.00575332 Iteration 5 RMS(Cart)= 0.00000707 RMS(Int)= 0.00575331 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00575331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 -0.00042 -0.00004 -0.00020 -0.00019 2.63067 R2 2.64875 -0.00027 -0.00002 -0.00278 -0.00251 2.64624 R3 2.05559 0.00000 0.00000 -0.00034 -0.00034 2.05526 R4 2.65870 0.00247 0.00014 0.00106 0.00096 2.65966 R5 2.05777 0.00052 0.00003 -0.00067 -0.00065 2.05712 R6 2.64685 0.00093 0.00004 0.00317 -0.00134 2.64552 R7 2.83016 0.00133 0.00010 -0.00196 -0.00554 2.82462 R8 2.67015 0.00165 0.00014 -0.00219 -0.00209 2.66806 R9 2.79477 0.00247 0.00027 0.00514 0.00426 2.79902 R10 2.62881 0.00021 -0.00001 0.00109 0.00132 2.63013 R11 2.05701 0.00056 0.00004 -0.00175 -0.00171 2.05530 R12 2.05701 0.00007 0.00001 -0.00069 -0.00069 2.05633 R13 2.10240 -0.00139 -0.00005 0.00358 0.00352 2.10592 R14 2.10021 -0.00170 -0.00006 -0.00102 -0.00108 2.09913 R15 2.70558 -0.00277 -0.00013 -0.00407 -0.00393 2.70165 R16 2.10067 -0.00160 -0.00009 0.01038 0.01028 2.11095 R17 2.10128 -0.00191 -0.00010 0.00894 0.00884 2.11011 R18 3.53954 -0.00110 0.00021 -0.03083 -0.02660 3.51294 R19 2.98529 -0.00065 0.00011 -0.03029 -0.02677 2.95853 R20 2.70715 0.00165 0.00006 0.01373 0.01380 2.72095 A1 2.08529 0.00039 0.00004 0.00074 0.00046 2.08575 A2 2.10022 -0.00015 0.00000 0.00171 0.00187 2.10209 A3 2.09768 -0.00024 -0.00004 -0.00245 -0.00233 2.09534 A4 2.11205 -0.00004 -0.00001 -0.00029 -0.00115 2.11090 A5 2.08634 -0.00024 0.00000 -0.00018 0.00024 2.08658 A6 2.08479 0.00028 0.00001 0.00047 0.00091 2.08570 A7 2.09125 -0.00048 -0.00003 -0.00158 -0.00011 2.09115 A8 2.02702 0.00105 0.00010 0.00280 0.00618 2.03319 A9 2.16488 -0.00057 -0.00007 -0.00126 -0.00611 2.15876 A10 2.07059 -0.00013 0.00001 0.00125 0.00151 2.07210 A11 2.18405 -0.00142 -0.00018 -0.00849 -0.01086 2.17319 A12 2.02840 0.00155 0.00017 0.00705 0.00906 2.03746 A13 2.11675 -0.00019 -0.00004 -0.00123 -0.00174 2.11501 A14 2.08130 0.00026 0.00001 0.00050 0.00075 2.08204 A15 2.08513 -0.00008 0.00003 0.00074 0.00100 2.08613 A16 2.09042 0.00045 0.00003 0.00111 0.00101 2.09144 A17 2.09599 -0.00038 -0.00006 -0.00237 -0.00237 2.09363 A18 2.09677 -0.00008 0.00002 0.00126 0.00135 2.09812 A19 1.94115 0.00026 -0.00002 0.00851 0.00630 1.94745 A20 1.94338 -0.00006 -0.00003 0.00935 0.01196 1.95533 A21 2.00213 0.00186 0.00029 -0.01336 -0.01472 1.98741 A22 1.90121 0.00018 0.00001 0.00378 0.00362 1.90483 A23 1.81835 -0.00131 -0.00011 -0.02067 -0.02010 1.79826 A24 1.85031 -0.00109 -0.00016 0.01134 0.01151 1.86183 A25 1.91905 0.00047 0.00019 -0.01683 -0.02147 1.89758 A26 1.92899 0.00068 0.00015 0.00164 0.00214 1.93113 A27 2.06538 0.00008 0.00016 -0.00296 0.00511 2.07048 A28 1.81977 0.00006 0.00015 0.00204 0.00296 1.82273 A29 1.86656 -0.00053 -0.00035 0.02116 0.01964 1.88620 A30 1.84706 -0.00081 -0.00033 -0.00353 -0.00758 1.83948 A31 1.75957 0.00130 -0.00005 0.00029 -0.01701 1.74256 A32 1.73845 -0.00066 -0.00050 0.00154 -0.04219 1.69626 A33 2.74432 -0.00150 0.00070 -0.10358 -0.11200 2.63232 A34 2.38246 -0.00132 -0.00012 0.01137 0.02218 2.40464 D1 0.00132 0.00000 0.00000 0.00066 0.00077 0.00210 D2 -3.13925 -0.00003 0.00000 -0.00025 0.00005 -3.13920 D3 3.14091 0.00003 0.00000 0.00110 0.00101 -3.14126 D4 0.00034 -0.00001 0.00000 0.00019 0.00028 0.00062 D5 -0.00044 0.00002 0.00000 0.00006 -0.00012 -0.00056 D6 3.13902 0.00002 0.00000 -0.00012 -0.00032 3.13870 D7 -3.14003 -0.00001 0.00000 -0.00038 -0.00036 -3.14039 D8 -0.00057 -0.00001 0.00000 -0.00056 -0.00056 -0.00113 D9 0.00048 -0.00003 0.00000 -0.00002 0.00034 0.00082 D10 -3.13196 -0.00004 0.00000 0.00383 0.00424 -3.12772 D11 3.14105 0.00000 0.00000 0.00089 0.00107 -3.14107 D12 0.00862 -0.00001 0.00000 0.00474 0.00496 0.01358 D13 -0.00308 0.00005 0.00000 -0.00132 -0.00206 -0.00514 D14 -3.12557 0.00002 -0.00003 0.01140 0.01154 -3.11404 D15 3.12859 0.00007 0.00001 -0.00547 -0.00618 3.12241 D16 0.00610 0.00005 -0.00003 0.00725 0.00742 0.01351 D17 -1.00545 0.00011 -0.00010 0.03875 0.03760 -0.96785 D18 1.11856 0.00049 -0.00012 0.05607 0.05532 1.17388 D19 -3.06334 0.00036 -0.00014 0.06848 0.06885 -2.99450 D20 2.14573 0.00010 -0.00010 0.04279 0.04162 2.18735 D21 -2.01345 0.00047 -0.00012 0.06010 0.05934 -1.95410 D22 0.08784 0.00034 -0.00015 0.07251 0.07287 0.16071 D23 0.00401 -0.00003 -0.00001 0.00206 0.00273 0.00674 D24 -3.13618 -0.00004 -0.00001 0.00156 0.00205 -3.13413 D25 3.12819 -0.00004 0.00002 -0.00969 -0.01002 3.11817 D26 -0.01200 -0.00005 0.00003 -0.01020 -0.01071 -0.02271 D27 2.04497 -0.00074 0.00002 -0.08945 -0.09093 1.95404 D28 -2.23858 -0.00001 0.00040 -0.09577 -0.09844 -2.33701 D29 -0.10590 -0.00048 0.00020 -0.10151 -0.10304 -0.20894 D30 -1.07793 -0.00075 -0.00002 -0.07696 -0.07751 -1.15544 D31 0.92171 -0.00002 0.00036 -0.08328 -0.08502 0.83669 D32 3.05438 -0.00049 0.00017 -0.08902 -0.08962 2.96476 D33 -0.00226 0.00000 0.00000 -0.00144 -0.00165 -0.00390 D34 3.14147 -0.00001 0.00000 -0.00126 -0.00144 3.14003 D35 3.13793 0.00000 0.00000 -0.00093 -0.00096 3.13697 D36 -0.00153 0.00000 0.00000 -0.00075 -0.00076 -0.00228 D37 -0.08178 -0.00003 0.00016 -0.05454 -0.05977 -0.14154 D38 -2.20799 -0.00052 0.00009 -0.04291 -0.04569 -2.25367 D39 2.07019 0.00029 0.00019 -0.04284 -0.04562 2.02457 D40 0.09751 0.00071 -0.00016 0.10047 0.09949 0.19699 D41 3.06269 -0.00141 0.00029 -0.13161 -0.13930 2.92339 D42 -2.07936 0.00047 -0.00024 0.10718 0.10777 -1.97159 D43 0.88583 -0.00165 0.00022 -0.12490 -0.13103 0.75481 D44 2.27105 0.00098 -0.00013 0.09756 0.09954 2.37059 D45 -1.04695 -0.00114 0.00033 -0.13452 -0.13925 -1.18620 D46 -0.00700 -0.00048 -0.00001 -0.02723 -0.02220 -0.02919 D47 -2.68494 0.00373 -0.00045 0.50019 0.47704 -2.20789 Item Value Threshold Converged? Maximum Force 0.003729 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.272941 0.001800 NO RMS Displacement 0.049750 0.001200 NO Predicted change in Energy=-3.739186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.478804 -1.763190 0.028634 2 6 0 -4.086897 -1.745247 0.014973 3 6 0 -3.378682 -0.528999 0.021250 4 6 0 -4.078033 0.683563 0.042492 5 6 0 -5.489547 0.652679 0.050822 6 6 0 -6.183973 -0.553502 0.046352 7 1 0 -1.498001 -1.253645 0.820869 8 1 0 -6.017771 -2.707835 0.023957 9 1 0 -3.537959 -2.685153 -0.001069 10 6 0 -1.887476 -0.625540 -0.013214 11 6 0 -3.440861 2.020451 0.017267 12 1 0 -6.042253 1.589342 0.060233 13 1 0 -7.272091 -0.558932 0.054380 14 1 0 -3.677350 2.512052 -0.957537 15 1 0 -1.518459 -1.032586 -0.978640 16 1 0 -3.899117 2.689540 0.784841 17 16 0 -1.606111 2.138044 0.292258 18 8 0 -1.222075 0.623996 0.186292 19 8 0 -1.448755 3.507095 -0.125047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392090 0.000000 3 C 2.435939 1.407433 0.000000 4 C 2.819389 2.428982 1.399946 0.000000 5 C 2.415995 2.778267 2.419296 1.411877 0.000000 6 C 1.400329 2.412254 2.805510 2.442402 1.391804 7 H 4.090729 2.755634 2.168285 3.318917 4.489932 8 H 1.087594 2.157529 3.422299 3.906982 3.401882 9 H 2.148902 1.088583 2.162145 3.412012 3.866848 10 C 3.767445 2.468196 1.494725 2.552527 3.822678 11 C 4.297590 3.820713 2.550211 1.481180 2.463543 12 H 3.399698 3.865870 3.403454 2.163079 1.087616 13 H 2.160272 3.399170 3.893665 3.427235 2.155336 14 H 4.742938 4.386126 3.208616 2.122257 2.785339 15 H 4.151231 2.844648 2.171130 3.246428 4.435026 16 H 4.784775 4.505030 3.348570 2.146401 2.686458 17 S 5.503352 4.616399 3.213810 2.878940 4.164814 18 O 4.882956 3.721541 2.451038 2.860196 4.269718 19 O 6.636326 5.879328 4.476168 3.861800 4.950416 6 7 8 9 10 6 C 0.000000 7 H 4.800876 0.000000 8 H 2.160851 4.814359 0.000000 9 H 3.398172 2.624162 2.480042 0.000000 10 C 4.297514 1.114406 4.625654 2.639366 0.000000 11 C 3.761747 3.891039 5.384905 4.706642 3.068420 12 H 2.147570 5.413998 4.297400 4.954448 4.708851 13 H 1.088161 5.866024 2.488379 4.297398 5.385451 14 H 4.085164 4.700293 5.804147 5.286322 3.733614 15 H 4.800744 1.813151 4.904637 2.786576 1.110814 16 H 4.035251 4.616857 5.848017 5.443843 3.958958 17 S 5.316174 3.434338 6.558756 5.203971 2.794616 18 O 5.101619 2.001089 5.841759 4.043376 1.429650 19 O 6.240201 4.854053 7.715145 6.536367 4.157362 11 12 13 14 15 11 C 0.000000 12 H 2.637222 0.000000 13 H 4.618757 2.475402 0.000000 14 H 1.117068 2.734962 4.834985 0.000000 15 H 3.742792 5.330898 5.864789 4.150387 0.000000 16 H 1.116624 2.515656 4.739525 1.765379 4.757270 17 S 1.858966 4.475965 6.279617 2.447835 3.416981 18 O 2.627102 4.917510 6.165988 3.301738 2.046747 19 O 2.489749 4.981197 7.104647 2.578718 4.619760 16 17 18 19 16 H 0.000000 17 S 2.409286 0.000000 18 O 3.433845 1.565585 0.000000 19 O 2.738716 1.439863 2.908708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.265065 0.246232 0.007471 2 6 0 2.225879 1.171555 -0.034779 3 6 0 0.882658 0.751405 -0.044830 4 6 0 0.580543 -0.615135 -0.011025 5 6 0 1.643016 -1.544196 0.026318 6 6 0 2.969239 -1.122155 0.037876 7 1 0 -0.029487 2.564946 0.717090 8 1 0 4.300136 0.580043 0.015247 9 1 0 2.455004 2.235436 -0.060700 10 6 0 -0.152255 1.827947 -0.109748 11 6 0 -0.791112 -1.172660 -0.051290 12 1 0 1.418967 -2.608309 0.045690 13 1 0 3.775863 -1.851902 0.068242 14 1 0 -0.932441 -1.707505 -1.021758 15 1 0 -0.134452 2.365000 -1.081944 16 1 0 -0.916618 -1.965871 0.724541 17 16 0 -2.229019 -0.018555 0.185815 18 8 0 -1.489450 1.356814 0.074220 19 8 0 -3.261910 -0.928427 -0.236647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3783974 0.6656936 0.5261984 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 338.4647666936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000560 -0.000066 -0.000923 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.501912986849E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9985 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 0.000638685 -0.000535329 0.000010638 2 6 -0.001357881 -0.001039848 0.000585891 3 6 -0.000941732 -0.002254141 -0.001227929 4 6 -0.000052414 0.000624364 -0.000054762 5 6 -0.001569452 -0.000908082 0.001062810 6 6 0.000068963 0.001002323 -0.000009025 7 1 -0.000187577 0.000816317 -0.001527828 8 1 0.000113897 -0.000290094 -0.000030264 9 1 0.000190417 -0.000639046 -0.000038692 10 6 0.001551752 0.002561279 -0.003489920 11 6 -0.007595824 0.001945429 0.000056416 12 1 -0.000668612 0.000762054 0.000014670 13 1 -0.000369283 0.000153190 -0.000021101 14 1 0.002585075 0.000082063 0.003237228 15 1 -0.000772435 0.001570197 0.001123121 16 1 0.001495601 -0.001958362 -0.003108127 17 16 -0.010597736 0.007886440 0.011178034 18 8 0.011166954 -0.010664719 0.000789053 19 8 0.006301601 0.000885964 -0.008550212 ------------------------------------------------------------------- Cartesian Forces: Max 0.011178034 RMS 0.003732277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009928450 RMS 0.002251300 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -4.18D-03 DEPred=-3.74D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 3.6136D-01 1.9268D+00 Trust test= 1.12D+00 RLast= 6.42D-01 DXMaxT set to 3.61D-01 ITU= 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.48745 0.00122 0.01004 0.01217 0.01526 Eigenvalues --- 0.02020 0.02084 0.02148 0.02216 0.02275 Eigenvalues --- 0.02321 0.02777 0.03100 0.04638 0.05351 Eigenvalues --- 0.05853 0.06911 0.08269 0.11598 0.12238 Eigenvalues --- 0.12700 0.12994 0.14152 0.15993 0.16009 Eigenvalues --- 0.16080 0.17970 0.22002 0.22619 0.22813 Eigenvalues --- 0.24627 0.26275 0.27976 0.29959 0.33654 Eigenvalues --- 0.33679 0.33697 0.33811 0.36397 0.36707 Eigenvalues --- 0.37226 0.37260 0.41931 0.42234 0.44084 Eigenvalues --- 0.45834 0.48826 0.51032 0.54269 0.72364 Eigenvalues --- 0.85033 RFO step: Lambda=-4.88305868D-01 EMin=-4.87448511D-01 I= 1 Eig= -4.87D-01 Dot1= 1.23D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.50D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.361) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06275178 RMS(Int)= 0.01367783 Iteration 2 RMS(Cart)= 0.01183228 RMS(Int)= 0.00353725 Iteration 3 RMS(Cart)= 0.00024669 RMS(Int)= 0.00353266 Iteration 4 RMS(Cart)= 0.00000345 RMS(Int)= 0.00353266 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00353266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63067 -0.00007 0.00000 0.01007 0.01023 2.64090 R2 2.64624 0.00132 0.00000 0.03256 0.03268 2.67892 R3 2.05526 0.00020 0.00000 0.00473 0.00473 2.05999 R4 2.65966 0.00174 0.00000 0.00458 0.00462 2.66428 R5 2.05712 0.00065 0.00000 0.00797 0.00797 2.06510 R6 2.64552 0.00259 0.00000 0.02632 0.02663 2.67214 R7 2.82462 0.00370 0.00000 0.08382 0.08529 2.90991 R8 2.66806 0.00186 0.00000 0.02606 0.02591 2.69397 R9 2.79902 0.00135 0.00000 -0.00166 -0.00249 2.79653 R10 2.63013 -0.00022 0.00000 -0.00484 -0.00488 2.62525 R11 2.05530 0.00100 0.00000 0.01853 0.01853 2.07383 R12 2.05633 0.00037 0.00000 0.00833 0.00833 2.06466 R13 2.10592 -0.00167 0.00000 -0.01221 -0.01221 2.09371 R14 2.09913 -0.00181 0.00000 -0.00848 -0.00848 2.09066 R15 2.70165 -0.00099 0.00000 0.03473 0.03673 2.73838 R16 2.11095 -0.00334 0.00000 -0.05454 -0.05454 2.05641 R17 2.11011 -0.00392 0.00000 -0.05985 -0.05985 2.05027 R18 3.51294 0.00382 0.00000 0.10982 0.10741 3.62035 R19 2.95853 0.00924 0.00000 0.31819 0.31824 3.27676 R20 2.72095 0.00401 0.00000 -0.03927 -0.03927 2.68167 A1 2.08575 0.00046 0.00000 -0.00011 0.00005 2.08580 A2 2.10209 -0.00048 0.00000 -0.01240 -0.01248 2.08961 A3 2.09534 0.00002 0.00000 0.01250 0.01242 2.10777 A4 2.11090 -0.00001 0.00000 0.00477 0.00483 2.11573 A5 2.08658 -0.00016 0.00000 -0.00518 -0.00521 2.08137 A6 2.08570 0.00017 0.00000 0.00041 0.00038 2.08608 A7 2.09115 -0.00057 0.00000 -0.00248 -0.00302 2.08813 A8 2.03319 0.00035 0.00000 -0.01400 -0.01410 2.01909 A9 2.15876 0.00021 0.00000 0.01643 0.01706 2.17582 A10 2.07210 0.00000 0.00000 -0.00363 -0.00298 2.06912 A11 2.17319 -0.00083 0.00000 0.02627 0.02446 2.19765 A12 2.03746 0.00081 0.00000 -0.02328 -0.02234 2.01512 A13 2.11501 -0.00023 0.00000 0.00485 0.00455 2.11956 A14 2.08204 0.00031 0.00000 0.00465 0.00480 2.08684 A15 2.08613 -0.00008 0.00000 -0.00950 -0.00935 2.07678 A16 2.09144 0.00035 0.00000 -0.00343 -0.00347 2.08797 A17 2.09363 -0.00002 0.00000 0.01447 0.01449 2.10811 A18 2.09812 -0.00034 0.00000 -0.01105 -0.01103 2.08709 A19 1.94745 -0.00106 0.00000 -0.04334 -0.04165 1.90580 A20 1.95533 -0.00035 0.00000 -0.01795 -0.02209 1.93324 A21 1.98741 0.00377 0.00000 0.07376 0.07678 2.06419 A22 1.90483 0.00040 0.00000 0.00213 0.00149 1.90632 A23 1.79826 -0.00190 0.00000 -0.01785 -0.01905 1.77921 A24 1.86183 -0.00102 0.00000 0.00400 0.00377 1.86560 A25 1.89758 0.00034 0.00000 0.01159 0.01504 1.91263 A26 1.93113 0.00178 0.00000 0.04156 0.04107 1.97220 A27 2.07048 0.00000 0.00000 -0.01567 -0.02161 2.04888 A28 1.82273 -0.00035 0.00000 -0.01946 -0.02042 1.80231 A29 1.88620 -0.00102 0.00000 -0.01850 -0.01843 1.86776 A30 1.83948 -0.00087 0.00000 -0.00182 0.00185 1.84133 A31 1.74256 0.00259 0.00000 0.06306 0.06569 1.80825 A32 1.69626 0.00426 0.00000 0.15705 0.17366 1.86992 A33 2.63232 -0.00993 0.00000 -0.25092 -0.25890 2.37341 A34 2.40464 -0.00614 0.00000 -0.17212 -0.17139 2.23325 D1 0.00210 0.00008 0.00000 0.00258 0.00250 0.00460 D2 -3.13920 0.00008 0.00000 0.00366 0.00311 -3.13609 D3 -3.14126 0.00000 0.00000 -0.00083 -0.00058 3.14134 D4 0.00062 0.00000 0.00000 0.00025 0.00003 0.00065 D5 -0.00056 0.00000 0.00000 -0.00048 -0.00007 -0.00064 D6 3.13870 -0.00011 0.00000 -0.00413 -0.00393 3.13477 D7 -3.14039 0.00008 0.00000 0.00295 0.00306 -3.13733 D8 -0.00113 -0.00003 0.00000 -0.00070 -0.00079 -0.00192 D9 0.00082 -0.00004 0.00000 -0.00052 -0.00129 -0.00047 D10 -3.12772 0.00007 0.00000 0.00386 0.00292 -3.12480 D11 -3.14107 -0.00004 0.00000 -0.00160 -0.00190 3.14022 D12 0.01358 0.00007 0.00000 0.00278 0.00231 0.01589 D13 -0.00514 -0.00007 0.00000 -0.00354 -0.00224 -0.00738 D14 -3.11404 0.00067 0.00000 0.02096 0.02231 -3.09172 D15 3.12241 -0.00019 0.00000 -0.00849 -0.00711 3.11530 D16 0.01351 0.00055 0.00000 0.01601 0.01744 0.03095 D17 -0.96785 0.00071 0.00000 0.02840 0.02958 -0.93827 D18 1.17388 0.00020 0.00000 -0.01378 -0.01211 1.16177 D19 -2.99450 0.00138 0.00000 0.03245 0.03432 -2.96017 D20 2.18735 0.00084 0.00000 0.03313 0.03421 2.22156 D21 -1.95410 0.00033 0.00000 -0.00905 -0.00748 -1.96158 D22 0.16071 0.00151 0.00000 0.03718 0.03895 0.19966 D23 0.00674 0.00016 0.00000 0.00570 0.00472 0.01147 D24 -3.13413 0.00022 0.00000 0.00794 0.00744 -3.12670 D25 3.11817 -0.00056 0.00000 -0.01600 -0.01646 3.10171 D26 -0.02271 -0.00050 0.00000 -0.01376 -0.01374 -0.03645 D27 1.95404 -0.00244 0.00000 -0.05714 -0.05603 1.89801 D28 -2.33701 -0.00170 0.00000 -0.05145 -0.04877 -2.38579 D29 -0.20894 -0.00133 0.00000 -0.02976 -0.02738 -0.23632 D30 -1.15544 -0.00169 0.00000 -0.03340 -0.03245 -1.18789 D31 0.83669 -0.00095 0.00000 -0.02770 -0.02519 0.81150 D32 2.96476 -0.00059 0.00000 -0.00602 -0.00379 2.96097 D33 -0.00390 -0.00012 0.00000 -0.00371 -0.00357 -0.00747 D34 3.14003 -0.00001 0.00000 -0.00008 0.00021 3.14023 D35 3.13697 -0.00019 0.00000 -0.00594 -0.00626 3.13071 D36 -0.00228 -0.00008 0.00000 -0.00232 -0.00249 -0.00477 D37 -0.14154 -0.00189 0.00000 -0.05620 -0.05116 -0.19270 D38 -2.25367 -0.00138 0.00000 -0.03127 -0.02798 -2.28165 D39 2.02457 -0.00060 0.00000 -0.02740 -0.02281 2.00176 D40 0.19699 0.00093 0.00000 0.00766 0.00528 0.20227 D41 2.92339 -0.00646 0.00000 -0.14558 -0.13631 2.78707 D42 -1.97159 0.00137 0.00000 0.02008 0.01663 -1.95495 D43 0.75481 -0.00603 0.00000 -0.13316 -0.12496 0.62984 D44 2.37059 0.00258 0.00000 0.05077 0.04643 2.41702 D45 -1.18620 -0.00481 0.00000 -0.10247 -0.09517 -1.28137 D46 -0.02919 0.00082 0.00000 0.03693 0.03217 0.00298 D47 -2.20789 -0.00141 0.00000 -0.13774 -0.11708 -2.32497 Item Value Threshold Converged? Maximum Force 0.009928 0.000450 NO RMS Force 0.002251 0.000300 NO Maximum Displacement 0.418031 0.001800 NO RMS Displacement 0.068345 0.001200 NO Predicted change in Energy=-9.821302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480231 -1.778651 0.021345 2 6 0 -4.083308 -1.740755 0.007821 3 6 0 -3.385194 -0.516040 0.029228 4 6 0 -4.106596 0.699623 0.064489 5 6 0 -5.531195 0.646685 0.068134 6 6 0 -6.211399 -0.564509 0.051574 7 1 0 -1.508491 -1.290985 0.802517 8 1 0 -5.995086 -2.739347 0.003977 9 1 0 -3.523883 -2.679074 -0.020730 10 6 0 -1.849572 -0.622327 -0.012405 11 6 0 -3.520609 2.058094 0.030338 12 1 0 -6.107746 1.580363 0.081072 13 1 0 -7.303947 -0.569632 0.056211 14 1 0 -3.729479 2.521376 -0.931919 15 1 0 -1.510747 -1.029587 -0.983640 16 1 0 -3.982891 2.737100 0.739121 17 16 0 -1.634532 2.212209 0.329126 18 8 0 -1.071763 0.574698 0.236595 19 8 0 -1.227543 3.462889 -0.203741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397502 0.000000 3 C 2.446105 1.409875 0.000000 4 C 2.833827 2.441146 1.414037 0.000000 5 C 2.426322 2.792826 2.441058 1.425587 0.000000 6 C 1.417626 2.431921 2.826709 2.455279 1.389223 7 H 4.077102 2.731944 2.172678 3.355198 4.525044 8 H 1.090098 2.156872 3.428596 3.923846 3.418263 9 H 2.154026 1.092801 2.168052 3.429637 3.885597 10 C 3.810500 2.498173 1.539859 2.616796 3.895026 11 C 4.308226 3.840363 2.577693 1.479862 2.456820 12 H 3.417648 3.890185 3.436551 2.186454 1.097422 13 H 2.188351 3.427299 3.919212 3.440077 2.149934 14 H 4.739629 4.378820 3.204408 2.110410 2.785813 15 H 4.162679 2.847249 2.191617 3.290467 4.481085 16 H 4.811365 4.538289 3.382914 2.149825 2.686505 17 S 5.550774 4.661080 3.255472 2.910163 4.207489 18 O 5.001917 3.805662 2.566061 3.042275 4.463193 19 O 6.753500 5.939534 4.532285 3.999567 5.150373 6 7 8 9 10 6 C 0.000000 7 H 4.817575 0.000000 8 H 2.186087 4.781731 0.000000 9 H 3.420432 2.581924 2.472061 0.000000 10 C 4.362680 1.107943 4.654818 2.652093 0.000000 11 C 3.757506 3.982613 5.398071 4.737444 3.158931 12 H 2.147578 5.469759 4.321867 4.982922 4.795063 13 H 1.092569 5.887667 2.534464 4.329497 5.455061 14 H 4.080426 4.740797 5.803799 5.283675 3.776563 15 H 4.835711 1.805184 4.899793 2.775017 1.106327 16 H 4.042226 4.727805 5.880548 5.488443 4.049888 17 S 5.360495 3.537281 6.605911 5.255159 2.863124 18 O 5.267626 1.997942 5.939370 4.082418 1.449087 19 O 6.412795 4.867320 7.825621 6.559755 4.136728 11 12 13 14 15 11 C 0.000000 12 H 2.631364 0.000000 13 H 4.606437 2.460487 0.000000 14 H 1.088208 2.750965 4.827790 0.000000 15 H 3.821187 5.392388 5.903729 4.187456 0.000000 16 H 1.084955 2.507205 4.736059 1.703858 4.823623 17 S 1.915805 4.524423 6.321027 2.464674 3.499703 18 O 2.870514 5.137769 6.338938 3.495488 2.062864 19 O 2.699332 5.238454 7.297362 2.770627 4.568456 16 17 18 19 16 H 0.000000 17 S 2.440982 0.000000 18 O 3.661036 1.733989 0.000000 19 O 3.001283 1.419080 2.925716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.289054 0.310023 -0.010485 2 6 0 2.216421 1.204910 -0.051071 3 6 0 0.882694 0.747881 -0.044247 4 6 0 0.619471 -0.640605 0.003906 5 6 0 1.722958 -1.542623 0.035163 6 6 0 3.034238 -1.083840 0.032827 7 1 0 -0.024236 2.579300 0.693258 8 1 0 4.310696 0.690179 -0.017048 9 1 0 2.417658 2.278330 -0.089623 10 6 0 -0.198216 1.842287 -0.115495 11 6 0 -0.717753 -1.272779 -0.042765 12 1 0 1.537871 -2.624074 0.058440 13 1 0 3.857035 -1.802204 0.058609 14 1 0 -0.852882 -1.770103 -1.001204 15 1 0 -0.168418 2.360021 -1.092748 16 1 0 -0.830665 -2.079182 0.674238 17 16 0 -2.238841 -0.137920 0.219336 18 8 0 -1.576845 1.461480 0.117362 19 8 0 -3.363007 -0.813613 -0.322399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2867423 0.6428923 0.5087352 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 334.6143216726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.004293 -0.000495 -0.006779 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.457537679583E-01 A.U. after 19 cycles NFock= 18 Conv=0.94D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176150 0.011288614 0.000083039 2 6 -0.005121491 0.002187614 0.000784478 3 6 0.014215560 0.013968036 -0.001194654 4 6 -0.002018345 -0.013254415 -0.000652383 5 6 0.006729794 0.000264855 0.001419950 6 6 0.007626931 -0.010718779 -0.000379551 7 1 0.001095633 -0.000507323 0.000610168 8 1 -0.000356390 0.002679562 0.000117156 9 1 -0.000843519 0.001498535 0.000058903 10 6 -0.012450732 0.018189691 0.002340915 11 6 0.027422191 -0.006781957 -0.005853319 12 1 0.003355155 -0.003145414 0.000150305 13 1 0.002769048 -0.002121745 0.000003583 14 1 -0.000553203 0.003961966 -0.010149945 15 1 -0.000928715 0.003181900 0.000015557 16 1 -0.002129449 0.003734870 0.009454044 17 16 -0.013234496 -0.043907644 0.032955790 18 8 -0.026391888 0.012256834 -0.008866999 19 8 0.000637767 0.007224800 -0.020897038 ------------------------------------------------------------------- Cartesian Forces: Max 0.043907644 RMS 0.011214964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034469598 RMS 0.007146320 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 19 ITU= 0 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65367. Iteration 1 RMS(Cart)= 0.04504008 RMS(Int)= 0.00395146 Iteration 2 RMS(Cart)= 0.00436262 RMS(Int)= 0.00074600 Iteration 3 RMS(Cart)= 0.00003186 RMS(Int)= 0.00074537 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00074537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64090 -0.00927 -0.00668 0.00000 -0.00672 2.63417 R2 2.67892 -0.01734 -0.02137 0.00000 -0.02139 2.65754 R3 2.05999 -0.00220 -0.00309 0.00000 -0.00309 2.05689 R4 2.66428 -0.00437 -0.00302 0.00000 -0.00303 2.66125 R5 2.06510 -0.00172 -0.00521 0.00000 -0.00521 2.05988 R6 2.67214 -0.01952 -0.01740 0.00000 -0.01755 2.65459 R7 2.90991 -0.02604 -0.05575 0.00000 -0.05619 2.85372 R8 2.69397 -0.01095 -0.01694 0.00000 -0.01690 2.67707 R9 2.79653 -0.00309 0.00163 0.00000 0.00185 2.79839 R10 2.62525 -0.00193 0.00319 0.00000 0.00320 2.62845 R11 2.07383 -0.00444 -0.01211 0.00000 -0.01211 2.06171 R12 2.06466 -0.00276 -0.00545 0.00000 -0.00545 2.05921 R13 2.09371 0.00109 0.00798 0.00000 0.00798 2.10169 R14 2.09066 -0.00147 0.00554 0.00000 0.00554 2.09620 R15 2.73838 -0.02443 -0.02401 0.00000 -0.02445 2.71393 R16 2.05641 0.01077 0.03565 0.00000 0.03565 2.09206 R17 2.05027 0.00942 0.03912 0.00000 0.03912 2.08939 R18 3.62035 -0.02444 -0.07021 0.00000 -0.06959 3.55076 R19 3.27676 -0.03447 -0.20802 0.00000 -0.20801 3.06875 R20 2.68167 0.01440 0.02567 0.00000 0.02567 2.70734 A1 2.08580 -0.00062 -0.00003 0.00000 -0.00007 2.08573 A2 2.08961 0.00194 0.00816 0.00000 0.00818 2.09779 A3 2.10777 -0.00132 -0.00812 0.00000 -0.00810 2.09967 A4 2.11573 -0.00024 -0.00316 0.00000 -0.00319 2.11254 A5 2.08137 0.00016 0.00341 0.00000 0.00342 2.08479 A6 2.08608 0.00008 -0.00025 0.00000 -0.00023 2.08585 A7 2.08813 0.00102 0.00197 0.00000 0.00213 2.09027 A8 2.01909 -0.00215 0.00922 0.00000 0.00932 2.02841 A9 2.17582 0.00113 -0.01115 0.00000 -0.01141 2.16441 A10 2.06912 0.00023 0.00195 0.00000 0.00178 2.07091 A11 2.19765 -0.00439 -0.01599 0.00000 -0.01555 2.18210 A12 2.01512 0.00415 0.01461 0.00000 0.01438 2.02950 A13 2.11956 -0.00049 -0.00297 0.00000 -0.00291 2.11666 A14 2.08684 -0.00100 -0.00314 0.00000 -0.00317 2.08367 A15 2.07678 0.00149 0.00611 0.00000 0.00608 2.08286 A16 2.08797 0.00010 0.00227 0.00000 0.00228 2.09024 A17 2.10811 -0.00225 -0.00947 0.00000 -0.00947 2.09864 A18 2.08709 0.00215 0.00721 0.00000 0.00721 2.09429 A19 1.90580 0.00169 0.02723 0.00000 0.02696 1.93276 A20 1.93324 -0.00170 0.01444 0.00000 0.01528 1.94852 A21 2.06419 0.00143 -0.05019 0.00000 -0.05087 2.01332 A22 1.90632 0.00097 -0.00097 0.00000 -0.00082 1.90550 A23 1.77921 -0.00156 0.01245 0.00000 0.01274 1.79195 A24 1.86560 -0.00074 -0.00246 0.00000 -0.00245 1.86315 A25 1.91263 0.00074 -0.00983 0.00000 -0.01059 1.90203 A26 1.97220 0.00125 -0.02684 0.00000 -0.02683 1.94536 A27 2.04888 -0.00330 0.01412 0.00000 0.01561 2.06449 A28 1.80231 0.00165 0.01335 0.00000 0.01358 1.81589 A29 1.86776 0.00206 0.01205 0.00000 0.01199 1.87976 A30 1.84133 -0.00177 -0.00121 0.00000 -0.00210 1.83922 A31 1.80825 0.00053 -0.04294 0.00000 -0.04385 1.76439 A32 1.86992 -0.00702 -0.11351 0.00000 -0.11732 1.75260 A33 2.37341 -0.00491 0.16924 0.00000 0.17125 2.54466 A34 2.23325 0.00368 0.11203 0.00000 0.11212 2.34537 D1 0.00460 0.00014 -0.00163 0.00000 -0.00161 0.00299 D2 -3.13609 0.00006 -0.00203 0.00000 -0.00190 -3.13799 D3 3.14134 0.00013 0.00038 0.00000 0.00032 -3.14152 D4 0.00065 0.00006 -0.00002 0.00000 0.00004 0.00069 D5 -0.00064 0.00009 0.00005 0.00000 -0.00005 -0.00068 D6 3.13477 0.00001 0.00257 0.00000 0.00252 3.13729 D7 -3.13733 0.00008 -0.00200 0.00000 -0.00203 -3.13936 D8 -0.00192 0.00001 0.00051 0.00000 0.00054 -0.00138 D9 -0.00047 -0.00031 0.00084 0.00000 0.00101 0.00054 D10 -3.12480 0.00030 -0.00191 0.00000 -0.00166 -3.12646 D11 3.14022 -0.00023 0.00124 0.00000 0.00130 3.14152 D12 0.01589 0.00037 -0.00151 0.00000 -0.00137 0.01451 D13 -0.00738 0.00025 0.00146 0.00000 0.00117 -0.00621 D14 -3.09172 0.00040 -0.01459 0.00000 -0.01491 -3.10663 D15 3.11530 -0.00045 0.00465 0.00000 0.00429 3.11959 D16 0.03095 -0.00030 -0.01140 0.00000 -0.01178 0.01917 D17 -0.93827 0.00076 -0.01934 0.00000 -0.01958 -0.95785 D18 1.16177 0.00198 0.00791 0.00000 0.00757 1.16934 D19 -2.96017 0.00058 -0.02244 0.00000 -0.02293 -2.98311 D20 2.22156 0.00141 -0.02236 0.00000 -0.02254 2.19902 D21 -1.96158 0.00263 0.00489 0.00000 0.00461 -1.95698 D22 0.19966 0.00123 -0.02546 0.00000 -0.02590 0.17376 D23 0.01147 -0.00004 -0.00309 0.00000 -0.00286 0.00861 D24 -3.12670 -0.00005 -0.00486 0.00000 -0.00475 -3.13145 D25 3.10171 -0.00044 0.01076 0.00000 0.01088 3.11260 D26 -0.03645 -0.00045 0.00898 0.00000 0.00899 -0.02746 D27 1.89801 -0.00246 0.03662 0.00000 0.03641 1.93442 D28 -2.38579 0.00076 0.03188 0.00000 0.03127 -2.35451 D29 -0.23632 -0.00340 0.01789 0.00000 0.01731 -0.21900 D30 -1.18789 -0.00221 0.02121 0.00000 0.02101 -1.16688 D31 0.81150 0.00101 0.01647 0.00000 0.01588 0.82738 D32 2.96097 -0.00315 0.00248 0.00000 0.00192 2.96289 D33 -0.00747 -0.00013 0.00233 0.00000 0.00230 -0.00517 D34 3.14023 -0.00004 -0.00013 0.00000 -0.00020 3.14003 D35 3.13071 -0.00012 0.00409 0.00000 0.00417 3.13488 D36 -0.00477 -0.00003 0.00163 0.00000 0.00167 -0.00310 D37 -0.19270 0.00229 0.03344 0.00000 0.03260 -0.16010 D38 -2.28165 0.00053 0.01829 0.00000 0.01769 -2.26397 D39 2.00176 0.00040 0.01491 0.00000 0.01401 2.01578 D40 0.20227 0.00601 -0.00345 0.00000 -0.00279 0.19948 D41 2.78707 -0.00713 0.08910 0.00000 0.08711 2.87418 D42 -1.95495 0.00567 -0.01087 0.00000 -0.01006 -1.96502 D43 0.62984 -0.00746 0.08168 0.00000 0.07984 0.70969 D44 2.41702 0.00374 -0.03035 0.00000 -0.02932 2.38770 D45 -1.28137 -0.00939 0.06221 0.00000 0.06058 -1.22078 D46 0.00298 -0.00613 -0.02103 0.00000 -0.02027 -0.01730 D47 -2.32497 0.01311 0.07653 0.00000 0.07292 -2.25205 Item Value Threshold Converged? Maximum Force 0.034470 0.000450 NO RMS Force 0.007146 0.000300 NO Maximum Displacement 0.280111 0.001800 NO RMS Displacement 0.045153 0.001200 NO Predicted change in Energy=-1.357660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.479780 -1.768711 0.025575 2 6 0 -4.086110 -1.744478 0.012171 3 6 0 -3.380896 -0.525562 0.024186 4 6 0 -4.087139 0.688455 0.050746 5 6 0 -5.503262 0.650542 0.057090 6 6 0 -6.193338 -0.557084 0.047849 7 1 0 -1.502232 -1.268596 0.814991 8 1 0 -6.010886 -2.718756 0.016093 9 1 0 -3.533935 -2.684090 -0.008514 10 6 0 -1.874560 -0.625873 -0.012774 11 6 0 -3.467321 2.033061 0.023244 12 1 0 -6.063808 1.586478 0.068000 13 1 0 -7.282995 -0.561900 0.054459 14 1 0 -3.694134 2.514270 -0.947634 15 1 0 -1.515271 -1.032979 -0.980055 16 1 0 -3.927477 2.705970 0.770189 17 16 0 -1.614705 2.165508 0.307575 18 8 0 -1.170593 0.606906 0.204523 19 8 0 -1.375771 3.498969 -0.158603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393945 0.000000 3 C 2.439413 1.408272 0.000000 4 C 2.824491 2.433240 1.404750 0.000000 5 C 2.419572 2.783246 2.426673 1.416645 0.000000 6 C 1.406307 2.419005 2.812718 2.446927 1.390918 7 H 4.085852 2.747255 2.169528 3.331045 4.501749 8 H 1.088462 2.157312 3.424473 3.912939 3.407570 9 H 2.150673 1.090044 2.164194 3.418129 3.873284 10 C 3.782216 2.478478 1.510124 2.574295 3.847284 11 C 4.301566 3.827902 2.560083 1.480843 2.461211 12 H 3.405905 3.874233 3.414769 2.171167 1.091012 13 H 2.169980 3.408864 3.902386 3.431748 2.153479 14 H 4.741265 4.383128 3.206732 2.117739 2.784941 15 H 4.155710 2.846042 2.178653 3.261961 4.451290 16 H 4.794462 4.517327 3.361260 2.147895 2.686334 17 S 5.522356 4.634987 3.231346 2.891466 4.180759 18 O 4.923888 3.750500 2.490069 2.921735 4.335396 19 O 6.680214 5.904985 4.500087 3.910797 5.019586 6 7 8 9 10 6 C 0.000000 7 H 4.806374 0.000000 8 H 2.169590 4.803037 0.000000 9 H 3.405842 2.609521 2.477316 0.000000 10 C 4.319751 1.112168 4.635750 2.643823 0.000000 11 C 3.760403 3.922930 5.389763 4.717729 3.099696 12 H 2.147567 5.432994 4.305873 4.964259 4.738229 13 H 1.089688 5.873249 2.504349 4.308493 5.409231 14 H 4.082919 4.713954 5.803505 5.284937 3.747708 15 H 4.813250 1.810491 4.903540 2.782995 1.109260 16 H 4.037750 4.656285 5.859770 5.460220 3.991074 17 S 5.333278 3.473210 6.577796 5.225128 2.821694 18 O 5.158235 2.000040 5.875710 4.057268 1.436152 19 O 6.301043 4.867602 7.757249 6.550604 4.157448 11 12 13 14 15 11 C 0.000000 12 H 2.634992 0.000000 13 H 4.614560 2.470249 0.000000 14 H 1.107073 2.740011 4.831866 0.000000 15 H 3.770638 5.352492 5.878671 4.163109 0.000000 16 H 1.105656 2.512019 4.738221 1.744165 4.781405 17 S 1.878982 4.493016 6.295422 2.453816 3.449377 18 O 2.709564 4.992169 6.224956 3.366566 2.052134 19 O 2.560573 5.068200 7.171565 2.639509 4.607906 16 17 18 19 16 H 0.000000 17 S 2.419716 0.000000 18 O 3.510905 1.623913 0.000000 19 O 2.828905 1.432665 2.921983 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.274700 0.264750 0.000307 2 6 0 2.225282 1.181289 -0.041672 3 6 0 0.884550 0.750410 -0.045047 4 6 0 0.593439 -0.623260 -0.004952 5 6 0 1.668793 -1.544804 0.030440 6 6 0 2.990683 -1.112109 0.036269 7 1 0 -0.022437 2.571852 0.707664 8 1 0 4.305937 0.613025 0.002440 9 1 0 2.446469 2.248197 -0.072947 10 6 0 -0.164493 1.834566 -0.112791 11 6 0 -0.767664 -1.205149 -0.046182 12 1 0 1.456432 -2.614729 0.052115 13 1 0 3.801764 -1.839247 0.065211 14 1 0 -0.907025 -1.726943 -1.012577 15 1 0 -0.142614 2.364710 -1.086919 16 1 0 -0.889590 -2.002975 0.709519 17 16 0 -2.234648 -0.057144 0.200023 18 8 0 -1.516824 1.395274 0.089089 19 8 0 -3.298965 -0.891993 -0.271977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3453954 0.6572143 0.5197853 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 337.0665150554 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001301 -0.000152 -0.001918 Ang= -0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003054 0.000350 0.004857 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.522511660953E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9985 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 0.000441275 0.003705896 0.000013247 2 6 -0.002681069 0.000118294 0.000641563 3 6 0.005091648 0.003624858 -0.001336314 4 6 -0.000660321 -0.004258968 -0.000171000 5 6 0.001413617 -0.000499650 0.001203266 6 6 0.002741570 -0.003216321 -0.000111270 7 1 0.000382949 0.000509292 -0.000747068 8 1 -0.000035809 0.000750907 0.000014435 9 1 -0.000162280 0.000106197 -0.000009504 10 6 -0.004511058 0.008839554 -0.001837684 11 6 0.005739095 -0.000689985 -0.001717498 12 1 0.000713000 -0.000625477 0.000059954 13 1 0.000728526 -0.000642399 -0.000011666 14 1 0.001545881 0.001497001 -0.001282223 15 1 -0.000880670 0.002110104 0.000729426 16 1 0.000275015 -0.000181505 0.001177358 17 16 -0.010450908 -0.013496057 0.018157998 18 8 -0.002352228 -0.000015362 -0.002084796 19 8 0.002661765 0.002363621 -0.012688225 ------------------------------------------------------------------- Cartesian Forces: Max 0.018157998 RMS 0.004317157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009387260 RMS 0.002685661 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 19 21 ITU= 0 0 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00998 0.01220 0.01527 0.02020 Eigenvalues --- 0.02084 0.02147 0.02216 0.02275 0.02321 Eigenvalues --- 0.02766 0.03045 0.04471 0.05302 0.05730 Eigenvalues --- 0.06385 0.07116 0.10139 0.11953 0.12337 Eigenvalues --- 0.12714 0.12961 0.15959 0.15997 0.16058 Eigenvalues --- 0.16579 0.17384 0.22002 0.22512 0.22825 Eigenvalues --- 0.24472 0.25830 0.28934 0.30903 0.33664 Eigenvalues --- 0.33670 0.33690 0.33847 0.35263 0.36917 Eigenvalues --- 0.37218 0.37243 0.40438 0.42253 0.43987 Eigenvalues --- 0.47585 0.48491 0.49106 0.52474 0.68551 Eigenvalues --- 0.85343 RFO step: Lambda=-1.25662427D-02 EMin= 1.06487101D-03 Quartic linear search produced a step of -0.00287. Iteration 1 RMS(Cart)= 0.07605472 RMS(Int)= 0.02807936 Iteration 2 RMS(Cart)= 0.03365982 RMS(Int)= 0.00794890 Iteration 3 RMS(Cart)= 0.00206877 RMS(Int)= 0.00762357 Iteration 4 RMS(Cart)= 0.00002625 RMS(Int)= 0.00762354 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00762354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 -0.00326 -0.00001 -0.00138 -0.00116 2.63302 R2 2.65754 -0.00530 -0.00003 0.00868 0.00915 2.66668 R3 2.05689 -0.00064 0.00000 0.00194 0.00194 2.05883 R4 2.66125 -0.00040 0.00000 0.00661 0.00634 2.66759 R5 2.05988 -0.00017 -0.00001 0.00237 0.00236 2.06224 R6 2.65459 -0.00554 -0.00003 0.01815 0.01413 2.66872 R7 2.85372 -0.00740 -0.00008 0.01716 0.01486 2.86858 R8 2.67707 -0.00272 -0.00003 0.00551 0.00526 2.68234 R9 2.79839 -0.00064 0.00000 0.01771 0.01585 2.81424 R10 2.62845 -0.00083 0.00000 -0.00215 -0.00187 2.62658 R11 2.06171 -0.00090 -0.00002 0.00261 0.00260 2.06431 R12 2.05921 -0.00073 -0.00001 0.00224 0.00223 2.06144 R13 2.10169 -0.00072 0.00001 -0.00232 -0.00231 2.09939 R14 2.09620 -0.00170 0.00001 -0.00727 -0.00726 2.08894 R15 2.71393 -0.00939 -0.00004 -0.00735 -0.00760 2.70633 R16 2.09206 0.00146 0.00005 -0.00188 -0.00183 2.09024 R17 2.08939 0.00057 0.00006 -0.00993 -0.00987 2.07952 R18 3.55076 -0.00757 -0.00011 -0.02500 -0.02171 3.52905 R19 3.06875 -0.00928 -0.00032 0.06164 0.06438 3.13313 R20 2.70734 0.00677 0.00004 0.03936 0.03940 2.74675 A1 2.08573 0.00008 0.00000 0.00587 0.00574 2.09147 A2 2.09779 0.00037 0.00001 0.00275 0.00282 2.10061 A3 2.09967 -0.00045 -0.00001 -0.00862 -0.00857 2.09110 A4 2.11254 -0.00013 0.00000 -0.00306 -0.00397 2.10857 A5 2.08479 -0.00002 0.00001 0.00487 0.00533 2.09012 A6 2.08585 0.00016 0.00000 -0.00181 -0.00135 2.08450 A7 2.09027 -0.00004 0.00000 -0.00660 -0.00549 2.08478 A8 2.02841 -0.00035 0.00001 0.00618 0.00982 2.03823 A9 2.16441 0.00039 -0.00002 0.00039 -0.00435 2.16006 A10 2.07091 0.00025 0.00000 0.00907 0.00988 2.08079 A11 2.18210 -0.00249 -0.00003 -0.03380 -0.03838 2.14371 A12 2.02950 0.00221 0.00002 0.02366 0.02690 2.05640 A13 2.11666 -0.00041 0.00000 -0.00949 -0.01031 2.10635 A14 2.08367 -0.00010 0.00000 0.00021 0.00061 2.08428 A15 2.08286 0.00050 0.00001 0.00927 0.00969 2.09255 A16 2.09024 0.00025 0.00000 0.00420 0.00411 2.09436 A17 2.09864 -0.00079 -0.00001 -0.00874 -0.00872 2.08992 A18 2.09429 0.00054 0.00001 0.00453 0.00459 2.09888 A19 1.93276 0.00000 0.00004 -0.00184 -0.00536 1.92739 A20 1.94852 -0.00102 0.00002 0.01675 0.02191 1.97043 A21 2.01332 0.00326 -0.00007 0.01590 0.01067 2.02399 A22 1.90550 0.00063 0.00000 0.02171 0.02113 1.92663 A23 1.79195 -0.00203 0.00002 -0.05278 -0.05146 1.74049 A24 1.86315 -0.00096 0.00000 -0.00375 -0.00236 1.86079 A25 1.90203 0.00079 -0.00001 -0.02393 -0.02947 1.87257 A26 1.94536 0.00159 -0.00004 0.01237 0.01425 1.95962 A27 2.06449 -0.00161 0.00002 0.01106 0.01767 2.08216 A28 1.81589 0.00030 0.00002 0.01715 0.01797 1.83386 A29 1.87976 0.00001 0.00002 -0.00084 -0.00204 1.87771 A30 1.83922 -0.00091 0.00000 -0.01431 -0.01730 1.82192 A31 1.76439 0.00278 -0.00006 0.00798 -0.00832 1.75607 A32 1.75260 0.00007 -0.00016 0.02472 -0.02834 1.72426 A33 2.54466 -0.00859 0.00025 -0.31856 -0.32008 2.22458 A34 2.34537 -0.00293 0.00017 -0.04562 -0.03811 2.30727 D1 0.00299 0.00009 0.00000 0.00171 0.00182 0.00481 D2 -3.13799 0.00005 0.00000 -0.00013 -0.00019 -3.13818 D3 -3.14152 0.00005 0.00000 0.00113 0.00118 -3.14034 D4 0.00069 0.00001 0.00000 -0.00070 -0.00083 -0.00015 D5 -0.00068 0.00004 0.00000 0.00121 0.00122 0.00054 D6 3.13729 -0.00006 0.00000 -0.00220 -0.00242 3.13487 D7 -3.13936 0.00008 0.00000 0.00177 0.00184 -3.13752 D8 -0.00138 -0.00002 0.00000 -0.00165 -0.00181 -0.00318 D9 0.00054 -0.00015 0.00000 -0.00208 -0.00191 -0.00137 D10 -3.12646 0.00011 0.00000 -0.00028 -0.00098 -3.12744 D11 3.14152 -0.00011 0.00000 -0.00024 0.00010 -3.14157 D12 0.01451 0.00015 0.00000 0.00156 0.00103 0.01554 D13 -0.00621 0.00007 0.00000 -0.00049 -0.00103 -0.00724 D14 -3.10663 0.00058 -0.00002 0.03148 0.03205 -3.07458 D15 3.11959 -0.00022 0.00001 -0.00239 -0.00190 3.11769 D16 0.01917 0.00029 -0.00002 0.02958 0.03118 0.05035 D17 -0.95785 0.00071 -0.00003 0.06020 0.05875 -0.89910 D18 1.16934 0.00081 0.00001 0.09829 0.09783 1.26716 D19 -2.98311 0.00119 -0.00003 0.11894 0.12139 -2.86172 D20 2.19902 0.00099 -0.00003 0.06215 0.05972 2.25874 D21 -1.95698 0.00109 0.00001 0.10024 0.09880 -1.85818 D22 0.17376 0.00147 -0.00004 0.12089 0.12236 0.29613 D23 0.00861 0.00006 -0.00001 0.00340 0.00404 0.01264 D24 -3.13145 0.00011 -0.00001 0.00625 0.00705 -3.12440 D25 3.11260 -0.00052 0.00002 -0.02712 -0.02891 3.08369 D26 -0.02746 -0.00046 0.00001 -0.02427 -0.02589 -0.05335 D27 1.93442 -0.00243 0.00006 -0.16430 -0.16621 1.76821 D28 -2.35451 -0.00073 0.00005 -0.15074 -0.15419 -2.50870 D29 -0.21900 -0.00189 0.00003 -0.15079 -0.15106 -0.37006 D30 -1.16688 -0.00189 0.00003 -0.13274 -0.13323 -1.30010 D31 0.82738 -0.00019 0.00003 -0.11918 -0.12121 0.70617 D32 2.96289 -0.00136 0.00001 -0.11923 -0.11808 2.84481 D33 -0.00517 -0.00011 0.00000 -0.00378 -0.00413 -0.00930 D34 3.14003 -0.00001 0.00000 -0.00034 -0.00044 3.13959 D35 3.13488 -0.00017 0.00001 -0.00663 -0.00717 3.12771 D36 -0.00310 -0.00007 0.00000 -0.00320 -0.00348 -0.00658 D37 -0.16010 -0.00035 0.00005 -0.15145 -0.16170 -0.32181 D38 -2.26397 -0.00072 0.00003 -0.12174 -0.12632 -2.39028 D39 2.01578 -0.00017 0.00003 -0.12149 -0.12709 1.88869 D40 0.19948 0.00256 -0.00001 0.11377 0.10863 0.30811 D41 2.87418 -0.00628 0.00014 -0.27226 -0.28092 2.59326 D42 -1.96502 0.00269 -0.00002 0.13876 0.13739 -1.82762 D43 0.70969 -0.00615 0.00013 -0.24727 -0.25215 0.45753 D44 2.38770 0.00276 -0.00005 0.12612 0.12566 2.51336 D45 -1.22078 -0.00609 0.00010 -0.25992 -0.26389 -1.48467 D46 -0.01730 -0.00170 -0.00003 0.03811 0.05028 0.03298 D47 -2.25205 0.00455 0.00013 0.41205 0.36782 -1.88423 Item Value Threshold Converged? Maximum Force 0.009387 0.000450 NO RMS Force 0.002686 0.000300 NO Maximum Displacement 0.399371 0.001800 NO RMS Displacement 0.093429 0.001200 NO Predicted change in Energy=-9.089174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477341 -1.771604 0.014100 2 6 0 -4.084587 -1.738924 -0.009203 3 6 0 -3.389438 -0.510844 0.026543 4 6 0 -4.117644 0.697745 0.084965 5 6 0 -5.536283 0.652040 0.097577 6 6 0 -6.207034 -0.564976 0.068263 7 1 0 -1.493145 -1.283008 0.750232 8 1 0 -6.006273 -2.723707 -0.012615 9 1 0 -3.521606 -2.672699 -0.054325 10 6 0 -1.873861 -0.581083 -0.022143 11 6 0 -3.465668 2.035978 0.041780 12 1 0 -6.102995 1.585483 0.126365 13 1 0 -7.297504 -0.592017 0.080084 14 1 0 -3.583753 2.426165 -0.986461 15 1 0 -1.488056 -0.860089 -1.019770 16 1 0 -3.974314 2.768823 0.686116 17 16 0 -1.661609 2.188828 0.499535 18 8 0 -1.178163 0.608359 0.368011 19 8 0 -1.304940 3.297660 -0.369941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.439059 1.411627 0.000000 4 C 2.819837 2.438712 1.412226 0.000000 5 C 2.425797 2.799202 2.442598 1.419431 0.000000 6 C 1.411147 2.426713 2.818424 2.441370 1.389926 7 H 4.080984 2.738644 2.171610 3.354692 4.529606 8 H 1.089488 2.159326 3.427262 3.909319 3.410088 9 H 2.154426 1.091292 2.167401 3.425574 3.890486 10 C 3.795224 2.495611 1.517985 2.584848 3.866298 11 C 4.306422 3.825643 2.548008 1.489230 2.491153 12 H 3.416735 3.891533 3.430443 2.175181 1.092386 13 H 2.169971 3.412653 3.909275 3.431474 2.156359 14 H 4.712543 4.307416 3.112870 2.102482 2.852198 15 H 4.220680 2.921570 2.198180 3.249926 4.463534 16 H 4.829718 4.562391 3.396076 2.161317 2.695718 17 S 5.520913 4.642937 3.239960 2.902982 4.187646 18 O 4.926704 3.754907 2.501790 2.954430 4.366721 19 O 6.576766 5.764004 4.359705 3.857175 5.012199 6 7 8 9 10 6 C 0.000000 7 H 4.816783 0.000000 8 H 2.169555 4.798528 0.000000 9 H 3.415999 2.587123 2.485541 0.000000 10 C 4.334146 1.110948 4.654864 2.662885 0.000000 11 C 3.778987 3.925355 5.395575 4.709990 3.063813 12 H 2.153757 5.465177 4.312515 4.982803 4.754118 13 H 1.090869 5.883633 2.493987 4.313317 5.424617 14 H 4.115940 4.598338 5.773921 5.183740 3.591266 15 H 4.851768 1.819834 4.990163 2.890150 1.105418 16 H 4.059679 4.751594 5.897879 5.510296 4.016891 17 S 5.332008 3.484949 6.578100 5.234577 2.826589 18 O 5.172630 1.955141 5.878622 4.054064 1.432128 19 O 6.256396 4.719399 7.647684 6.376395 3.935643 11 12 13 14 15 11 C 0.000000 12 H 2.676863 0.000000 13 H 4.646589 2.484049 0.000000 14 H 1.106106 2.879533 4.902947 0.000000 15 H 3.664020 5.347159 5.918718 3.897759 0.000000 16 H 1.100433 2.498980 4.765093 1.751419 4.718107 17 S 1.867493 4.497687 6.298599 2.441137 3.410909 18 O 2.716101 5.026643 6.242607 3.305432 2.044092 19 O 2.535764 5.118516 7.158417 2.516464 4.212207 16 17 18 19 16 H 0.000000 17 S 2.391613 0.000000 18 O 3.547853 1.657981 0.000000 19 O 2.918987 1.453516 2.791592 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.259001 0.330425 -0.021987 2 6 0 2.187646 1.218894 -0.086762 3 6 0 0.856649 0.748825 -0.073541 4 6 0 0.611449 -0.639748 0.004720 5 6 0 1.711124 -1.535564 0.059599 6 6 0 3.016307 -1.057723 0.052064 7 1 0 -0.083856 2.588656 0.594562 8 1 0 4.283326 0.701436 -0.031537 9 1 0 2.376822 2.291962 -0.147223 10 6 0 -0.239213 1.795054 -0.167189 11 6 0 -0.757418 -1.222708 -0.059835 12 1 0 1.525363 -2.611130 0.103844 13 1 0 3.856240 -1.752379 0.096362 14 1 0 -0.900306 -1.613515 -1.084687 15 1 0 -0.323747 2.240297 -1.175436 16 1 0 -0.869764 -2.097492 0.598257 17 16 0 -2.229115 -0.146277 0.343819 18 8 0 -1.553572 1.361022 0.200324 19 8 0 -3.205365 -0.765038 -0.537532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3354461 0.6584771 0.5275719 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 337.2985476189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.006579 0.000070 -0.007776 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.642331742158E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001383217 0.006299400 0.000215361 2 6 -0.000204359 0.003625977 0.001208805 3 6 0.002430606 0.006538182 -0.001757701 4 6 0.005789725 -0.006412987 -0.000551499 5 6 0.007283374 0.000325977 0.001674702 6 6 0.003984605 -0.006263762 -0.000437495 7 1 0.000054483 -0.003877290 -0.001050182 8 1 0.000539088 0.000993297 -0.000006756 9 1 -0.000741429 0.000750368 -0.000069343 10 6 -0.010043059 0.011627029 0.002586106 11 6 0.002316154 -0.006712169 0.002872405 12 1 0.001292834 -0.001692279 0.000123301 13 1 0.001308270 -0.000147808 0.000024230 14 1 0.001461013 0.003335727 -0.003087283 15 1 -0.002391925 0.000906787 -0.000653230 16 1 -0.003091224 0.000823994 0.001644988 17 16 -0.018663187 -0.010060270 0.002502906 18 8 0.002544239 0.004785624 0.000309577 19 8 0.007514010 -0.004845798 -0.005548891 ------------------------------------------------------------------- Cartesian Forces: Max 0.018663187 RMS 0.004700079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013144272 RMS 0.003668798 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.20D-02 DEPred=-9.09D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-01 DXNew= 6.0773D-01 2.6079D+00 Trust test= 1.32D+00 RLast= 8.69D-01 DXMaxT set to 6.08D-01 ITU= 1 0 0 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01001 0.01231 0.01514 0.01994 Eigenvalues --- 0.02027 0.02094 0.02150 0.02216 0.02279 Eigenvalues --- 0.02322 0.02909 0.04341 0.05329 0.06313 Eigenvalues --- 0.06647 0.08889 0.10639 0.12101 0.12415 Eigenvalues --- 0.13026 0.13731 0.15724 0.15997 0.16053 Eigenvalues --- 0.16085 0.17509 0.22001 0.22445 0.22794 Eigenvalues --- 0.24490 0.25816 0.28758 0.30466 0.33664 Eigenvalues --- 0.33681 0.33702 0.33840 0.35738 0.36849 Eigenvalues --- 0.37214 0.37242 0.40513 0.42516 0.43995 Eigenvalues --- 0.46718 0.48183 0.49218 0.52583 0.68822 Eigenvalues --- 0.85361 RFO step: Lambda=-7.47447769D-03 EMin= 2.31211727D-03 Quartic linear search produced a step of 0.40850. Iteration 1 RMS(Cart)= 0.07308626 RMS(Int)= 0.02504068 Iteration 2 RMS(Cart)= 0.03428625 RMS(Int)= 0.00450705 Iteration 3 RMS(Cart)= 0.00204796 RMS(Int)= 0.00395034 Iteration 4 RMS(Cart)= 0.00000860 RMS(Int)= 0.00395033 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00395033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 -0.00444 -0.00047 -0.00610 -0.00629 2.62673 R2 2.66668 -0.00975 0.00374 -0.01646 -0.01228 2.65441 R3 2.05883 -0.00113 0.00079 -0.00165 -0.00086 2.05798 R4 2.66759 -0.00479 0.00259 0.00071 0.00313 2.67072 R5 2.06224 -0.00102 0.00096 0.00020 0.00116 2.06340 R6 2.66872 -0.01314 0.00577 -0.00999 -0.00568 2.66304 R7 2.86858 -0.01294 0.00607 -0.01813 -0.01192 2.85666 R8 2.68234 -0.00856 0.00215 -0.00924 -0.00737 2.67497 R9 2.81424 -0.00786 0.00647 0.01151 0.01660 2.83083 R10 2.62658 -0.00155 -0.00077 -0.00034 -0.00094 2.62564 R11 2.06431 -0.00211 0.00106 -0.00269 -0.00163 2.06268 R12 2.06144 -0.00130 0.00091 -0.00188 -0.00096 2.06048 R13 2.09939 0.00174 -0.00094 -0.00010 -0.00105 2.09834 R14 2.08894 -0.00047 -0.00297 -0.00765 -0.01061 2.07833 R15 2.70633 -0.00653 -0.00311 -0.01461 -0.01731 2.68902 R16 2.09024 0.00389 -0.00075 0.01385 0.01310 2.10334 R17 2.07952 0.00294 -0.00403 0.00552 0.00149 2.08100 R18 3.52905 -0.00866 -0.00887 -0.06564 -0.07404 3.45501 R19 3.13313 -0.01086 0.02630 -0.00042 0.02698 3.16011 R20 2.74675 0.00147 0.01610 0.02847 0.04457 2.79131 A1 2.09147 -0.00123 0.00235 -0.00084 0.00162 2.09308 A2 2.10061 0.00063 0.00115 0.00311 0.00421 2.10482 A3 2.09110 0.00061 -0.00350 -0.00226 -0.00582 2.08528 A4 2.10857 0.00033 -0.00162 0.00208 -0.00007 2.10849 A5 2.09012 -0.00042 0.00218 -0.00357 -0.00113 2.08899 A6 2.08450 0.00009 -0.00055 0.00149 0.00120 2.08570 A7 2.08478 0.00081 -0.00224 -0.00354 -0.00559 2.07919 A8 2.03823 -0.00282 0.00401 -0.00286 0.00333 2.04156 A9 2.16006 0.00201 -0.00178 0.00627 0.00210 2.16216 A10 2.08079 0.00017 0.00403 0.00129 0.00622 2.08701 A11 2.14371 0.00131 -0.01568 -0.01341 -0.03299 2.11073 A12 2.05640 -0.00153 0.01099 0.01186 0.02544 2.08184 A13 2.10635 0.00074 -0.00421 0.00015 -0.00479 2.10156 A14 2.08428 -0.00060 0.00025 0.00023 0.00084 2.08512 A15 2.09255 -0.00013 0.00396 -0.00039 0.00393 2.09648 A16 2.09436 -0.00081 0.00168 0.00092 0.00259 2.09695 A17 2.08992 0.00022 -0.00356 -0.00453 -0.00809 2.08183 A18 2.09888 0.00059 0.00187 0.00360 0.00547 2.10436 A19 1.92739 -0.00160 -0.00219 -0.00144 -0.00530 1.92209 A20 1.97043 -0.00227 0.00895 -0.01034 0.00177 1.97220 A21 2.02399 0.00236 0.00436 0.01431 0.01440 2.03840 A22 1.92663 0.00027 0.00863 0.00034 0.00858 1.93521 A23 1.74049 0.00049 -0.02102 0.00336 -0.01697 1.72352 A24 1.86079 0.00115 -0.00096 -0.00474 -0.00405 1.85674 A25 1.87257 0.00197 -0.01204 0.00314 -0.01096 1.86160 A26 1.95962 0.00145 0.00582 0.00190 0.00953 1.96914 A27 2.08216 -0.00516 0.00722 -0.02013 -0.01241 2.06975 A28 1.83386 -0.00066 0.00734 0.00272 0.01019 1.84405 A29 1.87771 0.00040 -0.00083 0.00533 0.00376 1.88148 A30 1.82192 0.00236 -0.00707 0.00965 0.00278 1.82470 A31 1.75607 0.00527 -0.00340 0.04093 0.03135 1.78742 A32 1.72426 0.00451 -0.01158 0.07091 0.03375 1.75801 A33 2.22458 -0.00960 -0.13075 -0.24632 -0.37849 1.84609 A34 2.30727 -0.00679 -0.01557 -0.05228 -0.06749 2.23978 D1 0.00481 0.00006 0.00074 0.00072 0.00150 0.00631 D2 -3.13818 -0.00013 -0.00008 0.00061 0.00015 -3.13803 D3 -3.14034 0.00012 0.00048 0.00122 0.00187 -3.13848 D4 -0.00015 -0.00007 -0.00034 0.00111 0.00052 0.00037 D5 0.00054 0.00021 0.00050 0.00412 0.00484 0.00538 D6 3.13487 0.00002 -0.00099 0.00234 0.00129 3.13616 D7 -3.13752 0.00015 0.00075 0.00361 0.00446 -3.13305 D8 -0.00318 -0.00004 -0.00074 0.00183 0.00091 -0.00227 D9 -0.00137 -0.00042 -0.00078 -0.00870 -0.00971 -0.01108 D10 -3.12744 -0.00036 -0.00040 0.00077 -0.00086 -3.12831 D11 -3.14157 -0.00023 0.00004 -0.00859 -0.00837 3.13325 D12 0.01554 -0.00017 0.00042 0.00088 0.00049 0.01603 D13 -0.00724 0.00050 -0.00042 0.01173 0.01155 0.00430 D14 -3.07458 0.00155 0.01309 0.01544 0.02914 -3.04544 D15 3.11769 0.00038 -0.00078 0.00147 0.00205 3.11974 D16 0.05035 0.00144 0.01274 0.00518 0.01964 0.07000 D17 -0.89910 0.00304 0.02400 0.04353 0.06707 -0.83203 D18 1.26716 0.00049 0.03996 0.03525 0.07558 1.34274 D19 -2.86172 0.00209 0.04959 0.03160 0.08356 -2.77816 D20 2.25874 0.00312 0.02440 0.05354 0.07646 2.33520 D21 -1.85818 0.00058 0.04036 0.04527 0.08497 -1.77321 D22 0.29613 0.00217 0.04999 0.04162 0.09295 0.38908 D23 0.01264 -0.00023 0.00165 -0.00704 -0.00542 0.00722 D24 -3.12440 0.00001 0.00288 -0.00548 -0.00222 -3.12662 D25 3.08369 -0.00111 -0.01181 -0.01161 -0.02520 3.05849 D26 -0.05335 -0.00087 -0.01058 -0.01005 -0.02200 -0.07535 D27 1.76821 -0.00296 -0.06790 -0.05008 -0.11866 1.64955 D28 -2.50870 -0.00180 -0.06299 -0.04391 -0.10790 -2.61660 D29 -0.37006 -0.00145 -0.06171 -0.04540 -0.10567 -0.47573 D30 -1.30010 -0.00198 -0.05442 -0.04601 -0.10035 -1.40046 D31 0.70617 -0.00083 -0.04951 -0.03985 -0.08959 0.61658 D32 2.84481 -0.00048 -0.04823 -0.04134 -0.08736 2.75745 D33 -0.00930 -0.00013 -0.00169 -0.00092 -0.00283 -0.01214 D34 3.13959 0.00007 -0.00018 0.00091 0.00082 3.14041 D35 3.12771 -0.00037 -0.00293 -0.00249 -0.00606 3.12165 D36 -0.00658 -0.00017 -0.00142 -0.00066 -0.00241 -0.00899 D37 -0.32181 -0.00200 -0.06606 -0.02909 -0.10078 -0.42258 D38 -2.39028 -0.00147 -0.05160 -0.03610 -0.08985 -2.48013 D39 1.88869 -0.00234 -0.05192 -0.03629 -0.09111 1.79758 D40 0.30811 0.00039 0.04437 0.04648 0.08688 0.39499 D41 2.59326 -0.00633 -0.11476 -0.17782 -0.29649 2.29677 D42 -1.82762 0.00114 0.05613 0.05232 0.10740 -1.72022 D43 0.45753 -0.00558 -0.10300 -0.17198 -0.27598 0.18156 D44 2.51336 0.00068 0.05133 0.04289 0.09318 2.60654 D45 -1.48467 -0.00604 -0.10780 -0.18141 -0.29020 -1.77487 D46 0.03298 0.00041 0.02054 -0.01275 0.01466 0.04764 D47 -1.88423 -0.00575 0.15026 -0.02715 0.09785 -1.78638 Item Value Threshold Converged? Maximum Force 0.013144 0.000450 NO RMS Force 0.003669 0.000300 NO Maximum Displacement 0.673639 0.001800 NO RMS Displacement 0.100525 0.001200 NO Predicted change in Energy=-1.034896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459957 -1.768982 0.005309 2 6 0 -4.071444 -1.712352 -0.025268 3 6 0 -3.396130 -0.472224 0.033108 4 6 0 -4.149569 0.716206 0.109675 5 6 0 -5.563234 0.647032 0.131989 6 6 0 -6.207999 -0.582934 0.087572 7 1 0 -1.495980 -1.271748 0.683923 8 1 0 -5.976740 -2.726659 -0.036959 9 1 0 -3.493823 -2.636514 -0.092628 10 6 0 -1.886021 -0.510485 -0.024118 11 6 0 -3.482446 2.056147 0.050107 12 1 0 -6.145332 1.569286 0.177107 13 1 0 -7.296749 -0.639307 0.105725 14 1 0 -3.516792 2.382751 -1.013382 15 1 0 -1.498709 -0.683985 -1.038738 16 1 0 -4.025391 2.829177 0.616074 17 16 0 -1.751947 2.198096 0.622784 18 8 0 -1.196033 0.627442 0.479749 19 8 0 -1.149917 2.941185 -0.502917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390003 0.000000 3 C 2.437567 1.413285 0.000000 4 C 2.811435 2.433559 1.409219 0.000000 5 C 2.421535 2.795865 2.441075 1.415532 0.000000 6 C 1.404651 2.419336 2.814575 2.434212 1.389428 7 H 4.052267 2.707415 2.161798 3.365004 4.530883 8 H 1.089035 2.158496 3.427380 3.900432 3.403133 9 H 2.151252 1.091906 2.170139 3.422230 3.887748 10 C 3.789155 2.494106 1.511678 2.578046 3.858252 11 C 4.306293 3.814995 2.529901 1.498013 2.514357 12 H 3.412225 3.887302 3.427332 2.171488 1.091525 13 H 2.158716 3.401644 3.904871 3.426686 2.158803 14 H 4.695796 4.248985 3.043120 2.106901 2.917622 15 H 4.237774 2.950191 2.189498 3.210365 4.434249 16 H 4.855314 4.586821 3.411021 2.176351 2.713127 17 S 5.465191 4.592564 3.190872 2.864938 4.143983 18 O 4.914162 3.741346 2.499836 2.977954 4.381069 19 O 6.404718 5.515332 4.121184 3.784668 5.014341 6 7 8 9 10 6 C 0.000000 7 H 4.799294 0.000000 8 H 2.159756 4.765883 0.000000 9 H 3.408286 2.541061 2.485176 0.000000 10 C 4.324029 1.110394 4.652481 2.666406 0.000000 11 C 3.794047 3.927168 5.394841 4.694845 3.023521 12 H 2.154993 5.472185 4.304577 4.979157 4.744225 13 H 1.090360 5.863720 2.473827 4.300050 5.413819 14 H 4.153310 4.507758 5.754199 5.103071 3.465382 15 H 4.843160 1.820174 5.022831 2.947536 1.099803 16 H 4.084800 4.818725 5.924654 5.537021 4.017473 17 S 5.279866 3.479809 6.522066 5.188391 2.787986 18 O 5.170940 1.933540 5.862776 4.032476 1.422969 19 O 6.192923 4.390576 7.459209 6.064071 3.561618 11 12 13 14 15 11 C 0.000000 12 H 2.710005 0.000000 13 H 4.670918 2.491734 0.000000 14 H 1.113040 2.998034 4.967223 0.000000 15 H 3.553747 5.305338 5.910081 3.671263 0.000000 16 H 1.101219 2.504828 4.795062 1.764396 4.633015 17 S 1.828315 4.460478 6.250043 2.413673 3.336342 18 O 2.730105 5.047200 6.242058 3.270546 2.029103 19 O 2.555351 5.224817 7.139602 2.484859 3.681117 16 17 18 19 16 H 0.000000 17 S 2.359419 0.000000 18 O 3.587686 1.672260 0.000000 19 O 3.087562 1.477100 2.514193 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.216048 0.434529 -0.031559 2 6 0 2.105861 1.268582 -0.094401 3 6 0 0.797413 0.734816 -0.073583 4 6 0 0.627555 -0.662269 -0.001487 5 6 0 1.765387 -1.502509 0.053887 6 6 0 3.043352 -0.957298 0.046152 7 1 0 -0.187520 2.555856 0.548584 8 1 0 4.222746 0.849710 -0.044931 9 1 0 2.244583 2.349765 -0.158094 10 6 0 -0.346199 1.719261 -0.164090 11 6 0 -0.734235 -1.278575 -0.100177 12 1 0 1.631978 -2.585052 0.095483 13 1 0 3.921596 -1.602018 0.089822 14 1 0 -0.883403 -1.553625 -1.168331 15 1 0 -0.507231 2.098282 -1.183884 16 1 0 -0.818664 -2.220606 0.463857 17 16 0 -2.180573 -0.294219 0.430751 18 8 0 -1.614257 1.274079 0.303544 19 8 0 -3.083994 -0.489582 -0.721416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3742739 0.6701044 0.5448647 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 339.0362687261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.018839 0.000067 -0.011702 Ang= -2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.698969986620E-01 A.U. after 18 cycles NFock= 17 Conv=0.73D-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 -0.001784012 0.001652272 0.000167311 2 6 0.004286487 0.003467640 0.001698769 3 6 -0.001882533 0.002437464 -0.001913087 4 6 0.009536739 0.000427855 -0.001336964 5 6 0.006922735 0.003134436 0.001798094 6 6 -0.000087404 -0.002483635 -0.000334396 7 1 0.000645371 -0.006682702 -0.001575458 8 1 0.000731826 -0.000094233 -0.000101027 9 1 -0.000489623 0.000965205 -0.000036670 10 6 -0.007799134 0.006371938 0.006279091 11 6 -0.007621448 -0.007551468 0.003426260 12 1 0.000950134 -0.001399861 0.000119152 13 1 0.000500658 0.000887910 0.000128006 14 1 0.000653737 0.002369370 -0.001826557 15 1 -0.001311361 -0.000257710 -0.004198873 16 1 -0.005305958 0.000275453 0.000329690 17 16 0.001834305 -0.005257588 -0.022492898 18 8 0.000724826 0.001566752 0.009742034 19 8 -0.000505344 0.000170902 0.010127523 ------------------------------------------------------------------- Cartesian Forces: Max 0.022492898 RMS 0.004827352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012269015 RMS 0.003074684 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -5.66D-03 DEPred=-1.03D-02 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-01 DXNew= 1.0221D+00 2.2832D+00 Trust test= 5.47D-01 RLast= 7.61D-01 DXMaxT set to 1.02D+00 ITU= 1 1 0 0 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01096 0.01330 0.01532 0.02021 Eigenvalues --- 0.02086 0.02151 0.02215 0.02278 0.02322 Eigenvalues --- 0.02787 0.03359 0.04218 0.05377 0.06412 Eigenvalues --- 0.06702 0.08530 0.10397 0.11984 0.12470 Eigenvalues --- 0.12972 0.13093 0.15836 0.15996 0.16058 Eigenvalues --- 0.16116 0.17433 0.22000 0.22336 0.22721 Eigenvalues --- 0.24331 0.24993 0.28057 0.29848 0.33629 Eigenvalues --- 0.33675 0.33691 0.33802 0.35276 0.36754 Eigenvalues --- 0.37210 0.37226 0.40735 0.42350 0.43697 Eigenvalues --- 0.44595 0.47744 0.49139 0.51827 0.58079 Eigenvalues --- 0.85458 RFO step: Lambda=-4.64498647D-03 EMin= 6.91635899D-03 Quartic linear search produced a step of -0.16690. Iteration 1 RMS(Cart)= 0.03394977 RMS(Int)= 0.00151825 Iteration 2 RMS(Cart)= 0.00143413 RMS(Int)= 0.00045442 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00045442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62673 -0.00021 0.00105 -0.00014 0.00085 2.62757 R2 2.65441 -0.00251 0.00205 -0.01264 -0.01068 2.64372 R3 2.05798 -0.00026 0.00014 -0.00215 -0.00201 2.05597 R4 2.67072 -0.00536 -0.00052 -0.00762 -0.00811 2.66261 R5 2.06340 -0.00107 -0.00019 -0.00195 -0.00214 2.06126 R6 2.66304 -0.00798 0.00095 -0.01741 -0.01643 2.64661 R7 2.85666 -0.00792 0.00199 -0.02281 -0.02098 2.83567 R8 2.67497 -0.00707 0.00123 -0.01054 -0.00925 2.66571 R9 2.83083 -0.01227 -0.00277 -0.01721 -0.01987 2.81096 R10 2.62564 -0.00009 0.00016 0.00207 0.00220 2.62784 R11 2.06268 -0.00168 0.00027 -0.00359 -0.00332 2.05937 R12 2.06048 -0.00054 0.00016 -0.00252 -0.00236 2.05812 R13 2.09834 0.00380 0.00017 0.00649 0.00667 2.10501 R14 2.07833 0.00345 0.00177 0.00372 0.00549 2.08382 R15 2.68902 0.00095 0.00289 -0.00048 0.00225 2.69127 R16 2.10334 0.00242 -0.00219 0.00777 0.00559 2.10893 R17 2.08100 0.00298 -0.00025 0.00712 0.00687 2.08787 R18 3.45501 -0.00030 0.01236 -0.01459 -0.00203 3.45298 R19 3.16011 -0.00210 -0.00450 -0.00836 -0.01285 3.14726 R20 2.79131 -0.00784 -0.00744 -0.01108 -0.01852 2.77279 A1 2.09308 -0.00151 -0.00027 -0.00485 -0.00518 2.08791 A2 2.10482 0.00004 -0.00070 -0.00258 -0.00326 2.10156 A3 2.08528 0.00147 0.00097 0.00744 0.00843 2.09371 A4 2.10849 0.00009 0.00001 0.00251 0.00258 2.11107 A5 2.08899 0.00005 0.00019 -0.00509 -0.00493 2.08406 A6 2.08570 -0.00014 -0.00020 0.00258 0.00235 2.08804 A7 2.07919 0.00132 0.00093 0.00441 0.00537 2.08456 A8 2.04156 -0.00313 -0.00056 -0.00766 -0.00852 2.03304 A9 2.16216 0.00183 -0.00035 0.00347 0.00334 2.16550 A10 2.08701 0.00065 -0.00104 -0.00605 -0.00736 2.07965 A11 2.11073 0.00563 0.00551 0.02412 0.02999 2.14072 A12 2.08184 -0.00629 -0.00425 -0.01553 -0.02038 2.06147 A13 2.10156 0.00094 0.00080 0.00727 0.00819 2.10976 A14 2.08512 -0.00053 -0.00014 0.00069 0.00049 2.08561 A15 2.09648 -0.00042 -0.00066 -0.00796 -0.00868 2.08779 A16 2.09695 -0.00150 -0.00043 -0.00325 -0.00371 2.09324 A17 2.08183 0.00164 0.00135 0.00692 0.00828 2.09011 A18 2.10436 -0.00015 -0.00091 -0.00363 -0.00454 2.09982 A19 1.92209 -0.00123 0.00089 0.00735 0.00785 1.92994 A20 1.97220 -0.00201 -0.00030 -0.02938 -0.03001 1.94219 A21 2.03840 -0.00089 -0.00240 -0.00179 -0.00401 2.03438 A22 1.93521 -0.00061 -0.00143 -0.01463 -0.01629 1.91892 A23 1.72352 0.00311 0.00283 0.04387 0.04656 1.77008 A24 1.85674 0.00228 0.00068 0.00243 0.00246 1.85920 A25 1.86160 0.00305 0.00183 0.02642 0.02854 1.89014 A26 1.96914 -0.00174 -0.00159 -0.00894 -0.01080 1.95835 A27 2.06975 -0.00571 0.00207 -0.04141 -0.03877 2.03097 A28 1.84405 -0.00116 -0.00170 -0.01280 -0.01454 1.82952 A29 1.88148 0.00012 -0.00063 0.01190 0.01149 1.89297 A30 1.82470 0.00575 -0.00046 0.02702 0.02596 1.85066 A31 1.78742 0.00436 -0.00523 0.03958 0.03434 1.82176 A32 1.75801 0.00628 -0.00563 0.06965 0.06333 1.82134 A33 1.84609 0.00341 0.06317 -0.02071 0.03922 1.88531 A34 2.23978 -0.00525 0.01126 -0.03417 -0.02262 2.21716 D1 0.00631 -0.00020 -0.00025 -0.00587 -0.00609 0.00022 D2 -3.13803 -0.00047 -0.00003 -0.00740 -0.00738 3.13778 D3 -3.13848 0.00007 -0.00031 0.00058 0.00025 -3.13823 D4 0.00037 -0.00020 -0.00009 -0.00095 -0.00104 -0.00067 D5 0.00538 0.00029 -0.00081 0.00532 0.00450 0.00988 D6 3.13616 0.00025 -0.00022 0.00983 0.00959 -3.13743 D7 -3.13305 0.00003 -0.00074 -0.00104 -0.00179 -3.13485 D8 -0.00227 -0.00001 -0.00015 0.00347 0.00330 0.00103 D9 -0.01108 -0.00040 0.00162 -0.00621 -0.00460 -0.01568 D10 -3.12831 -0.00100 0.00014 -0.01580 -0.01562 3.13926 D11 3.13325 -0.00013 0.00140 -0.00468 -0.00329 3.12996 D12 0.01603 -0.00073 -0.00008 -0.01427 -0.01431 0.00171 D13 0.00430 0.00085 -0.00193 0.01854 0.01645 0.02075 D14 -3.04544 0.00124 -0.00486 -0.01281 -0.01833 -3.06377 D15 3.11974 0.00142 -0.00034 0.02867 0.02819 -3.13526 D16 0.07000 0.00181 -0.00328 -0.00268 -0.00660 0.06340 D17 -0.83203 0.00402 -0.01119 0.09887 0.08756 -0.74448 D18 1.34274 0.00079 -0.01261 0.06361 0.05076 1.39350 D19 -2.77816 0.00145 -0.01395 0.03927 0.02491 -2.75325 D20 2.33520 0.00340 -0.01276 0.08877 0.07595 2.41115 D21 -1.77321 0.00017 -0.01418 0.05352 0.03915 -1.73406 D22 0.38908 0.00083 -0.01551 0.02918 0.01330 0.40238 D23 0.00722 -0.00074 0.00091 -0.01921 -0.01814 -0.01092 D24 -3.12662 -0.00043 0.00037 -0.01869 -0.01816 3.13841 D25 3.05849 -0.00049 0.00421 0.01371 0.01771 3.07620 D26 -0.07535 -0.00018 0.00367 0.01424 0.01769 -0.05766 D27 1.64955 -0.00050 0.01980 0.01243 0.03235 1.68190 D28 -2.61660 -0.00097 0.01801 0.00830 0.02620 -2.59040 D29 -0.47573 0.00075 0.01764 0.00331 0.02101 -0.45472 D30 -1.40046 -0.00047 0.01675 -0.01931 -0.00273 -1.40319 D31 0.61658 -0.00094 0.01495 -0.02345 -0.00888 0.60770 D32 2.75745 0.00078 0.01458 -0.02844 -0.01406 2.74338 D33 -0.01214 0.00017 0.00047 0.00719 0.00761 -0.00452 D34 3.14041 0.00020 -0.00014 0.00256 0.00241 -3.14037 D35 3.12165 -0.00015 0.00101 0.00671 0.00767 3.12932 D36 -0.00899 -0.00012 0.00040 0.00208 0.00247 -0.00652 D37 -0.42258 -0.00170 0.01682 -0.03042 -0.01335 -0.43593 D38 -2.48013 -0.00186 0.01500 -0.06712 -0.05234 -2.53247 D39 1.79758 -0.00312 0.01521 -0.06933 -0.05434 1.74324 D40 0.39499 -0.00340 -0.01450 -0.01054 -0.02536 0.36963 D41 2.29677 0.00329 0.04948 -0.00084 0.05001 2.34678 D42 -1.72022 -0.00357 -0.01792 -0.02662 -0.04528 -1.76550 D43 0.18156 0.00312 0.04606 -0.01692 0.03009 0.21165 D44 2.60654 -0.00491 -0.01555 -0.02928 -0.04574 2.56079 D45 -1.77487 0.00178 0.04843 -0.01958 0.02963 -1.74524 D46 0.04764 0.00285 -0.00245 0.01762 0.01579 0.06343 D47 -1.78638 -0.00653 -0.01633 -0.06542 -0.08128 -1.86766 Item Value Threshold Converged? Maximum Force 0.012269 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.155840 0.001800 NO RMS Displacement 0.033734 0.001200 NO Predicted change in Energy=-2.782133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.453262 -1.766422 0.020379 2 6 0 -4.064585 -1.706050 -0.015504 3 6 0 -3.391753 -0.468635 0.021366 4 6 0 -4.134601 0.717388 0.076127 5 6 0 -5.542732 0.644973 0.118709 6 6 0 -6.195329 -0.582730 0.093894 7 1 0 -1.510756 -1.330789 0.642724 8 1 0 -5.963597 -2.726928 -0.005411 9 1 0 -3.489467 -2.631330 -0.069202 10 6 0 -1.892635 -0.520571 -0.019499 11 6 0 -3.503319 2.063124 0.020188 12 1 0 -6.126152 1.564282 0.164420 13 1 0 -7.283033 -0.627792 0.126037 14 1 0 -3.544660 2.425953 -1.034371 15 1 0 -1.525315 -0.671126 -1.048275 16 1 0 -4.069325 2.814269 0.599951 17 16 0 -1.774931 2.173523 0.602671 18 8 0 -1.201869 0.613446 0.495356 19 8 0 -1.096892 2.977548 -0.420450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390452 0.000000 3 C 2.435995 1.408992 0.000000 4 C 2.812701 2.426181 1.400526 0.000000 5 C 2.415056 2.780331 2.424110 1.410635 0.000000 6 C 1.398998 2.411201 2.806834 2.436642 1.390594 7 H 4.015027 2.663856 2.160450 3.376481 4.520515 8 H 1.087971 2.156047 3.422716 3.900665 3.400331 9 H 2.147692 1.090773 2.166794 3.413390 3.871093 10 C 3.772505 2.474418 1.500574 2.562830 3.834163 11 C 4.297406 3.810901 2.534216 1.487498 2.485974 12 H 3.401046 3.870078 3.410302 2.165941 1.089770 13 H 2.157708 3.397217 3.895940 3.424124 2.156068 14 H 4.725596 4.287407 3.084899 2.121422 2.914408 15 H 4.215502 2.930115 2.160723 3.162376 4.385614 16 H 4.820156 4.562027 3.401665 2.162304 2.666152 17 S 5.421471 4.547059 3.151671 2.822343 4.094755 18 O 4.895274 3.719702 2.488203 2.964367 4.357287 19 O 6.455814 5.559431 4.163864 3.818716 5.049465 6 7 8 9 10 6 C 0.000000 7 H 4.775567 0.000000 8 H 2.158969 4.711377 0.000000 9 H 3.397801 2.472558 2.476798 0.000000 10 C 4.304637 1.113922 4.630436 2.647196 0.000000 11 C 3.775301 3.984533 5.385000 4.695325 3.044890 12 H 2.149284 5.469195 4.297645 4.960831 4.722617 13 H 1.089111 5.837838 2.482854 4.294580 5.393428 14 H 4.165477 4.589393 5.784652 5.148855 3.527203 15 H 4.808472 1.815170 5.001223 2.942597 1.102711 16 H 4.039256 4.871304 5.887240 5.517113 4.030242 17 S 5.234091 3.514484 6.475269 5.145645 2.767507 18 O 5.150403 1.974127 5.838058 4.010037 1.424159 19 O 6.239727 4.456836 7.509869 6.107970 3.609821 11 12 13 14 15 11 C 0.000000 12 H 2.673743 0.000000 13 H 4.640955 2.478918 0.000000 14 H 1.115997 2.973832 4.964608 0.000000 15 H 3.539807 5.256936 5.876410 3.697275 0.000000 16 H 1.104856 2.445955 4.732895 1.759849 4.619157 17 S 1.827239 4.415469 6.197881 2.423958 3.298478 18 O 2.761163 5.026149 6.217525 3.333754 2.034094 19 O 2.611747 5.256696 7.180910 2.583162 3.727001 16 17 18 19 16 H 0.000000 17 S 2.382185 0.000000 18 O 3.616194 1.665460 0.000000 19 O 3.146940 1.467300 2.537460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.210237 0.426347 -0.018093 2 6 0 2.099730 1.259757 -0.092645 3 6 0 0.794287 0.729591 -0.090897 4 6 0 0.615065 -0.658169 -0.031965 5 6 0 1.748044 -1.494552 0.049977 6 6 0 3.031333 -0.958988 0.059595 7 1 0 -0.131507 2.593019 0.490554 8 1 0 4.214243 0.845455 -0.016947 9 1 0 2.243291 2.339547 -0.149471 10 6 0 -0.330247 1.719833 -0.171920 11 6 0 -0.724167 -1.299078 -0.123317 12 1 0 1.614921 -2.575043 0.099127 13 1 0 3.899625 -1.613462 0.121994 14 1 0 -0.890895 -1.613069 -1.181174 15 1 0 -0.488194 2.062111 -1.208197 16 1 0 -0.780008 -2.234838 0.461439 17 16 0 -2.147295 -0.284783 0.410269 18 8 0 -1.598197 1.284258 0.308503 19 8 0 -3.150610 -0.483713 -0.641756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3944686 0.6738335 0.5459390 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 339.3127244078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001665 -0.001581 0.001464 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.727940590161E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102578 -0.001740801 0.000023262 2 6 0.001634874 -0.000776133 0.001130581 3 6 -0.000491613 -0.001433634 0.000342044 4 6 0.002159097 0.002942937 0.000162099 5 6 -0.000134746 0.002221213 0.000858537 6 6 -0.002015634 0.001150216 0.000070276 7 1 0.001384505 -0.000866135 -0.001075847 8 1 0.000070846 -0.000510673 -0.000184645 9 1 0.000083476 0.000236314 -0.000039138 10 6 -0.000225977 0.004419230 0.000227932 11 6 -0.000496226 -0.003139096 -0.002748532 12 1 0.000162072 -0.000162959 -0.000004496 13 1 -0.000237806 0.000448443 0.000042102 14 1 0.000395310 0.000590042 0.000184029 15 1 0.000857056 -0.000337491 -0.003672651 16 1 -0.001805413 0.000192560 0.000527641 17 16 0.003474368 0.002504426 -0.004852403 18 8 -0.001866559 -0.004539786 0.006731546 19 8 -0.003050208 -0.001198672 0.002277663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006731546 RMS 0.001973067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003757976 RMS 0.001007642 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -2.90D-03 DEPred=-2.78D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.7189D+00 7.6019D-01 Trust test= 1.04D+00 RLast= 2.53D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 0 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01106 0.01414 0.01543 0.02020 Eigenvalues --- 0.02086 0.02148 0.02215 0.02278 0.02321 Eigenvalues --- 0.02771 0.03258 0.04384 0.05638 0.06427 Eigenvalues --- 0.06725 0.08748 0.10558 0.11710 0.12459 Eigenvalues --- 0.12706 0.13353 0.15465 0.15996 0.16042 Eigenvalues --- 0.16059 0.17192 0.22001 0.22155 0.22735 Eigenvalues --- 0.24183 0.25113 0.27755 0.30170 0.33621 Eigenvalues --- 0.33669 0.33690 0.33825 0.34751 0.36739 Eigenvalues --- 0.37218 0.37364 0.40544 0.42601 0.43359 Eigenvalues --- 0.45300 0.47348 0.49075 0.52519 0.57456 Eigenvalues --- 0.85344 RFO step: Lambda=-2.44286475D-03 EMin= 5.95142933D-03 Quartic linear search produced a step of 0.13841. Iteration 1 RMS(Cart)= 0.05240385 RMS(Int)= 0.00259425 Iteration 2 RMS(Cart)= 0.00297331 RMS(Int)= 0.00063949 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00063944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62757 0.00171 0.00012 0.00554 0.00573 2.63330 R2 2.64372 0.00318 -0.00148 0.01261 0.01136 2.65508 R3 2.05597 0.00042 -0.00028 0.00132 0.00104 2.05701 R4 2.66261 0.00018 -0.00112 -0.00275 -0.00402 2.65859 R5 2.06126 -0.00015 -0.00030 -0.00136 -0.00165 2.05961 R6 2.64661 0.00094 -0.00227 0.00289 0.00041 2.64702 R7 2.83567 0.00068 -0.00290 0.00109 -0.00231 2.83337 R8 2.66571 0.00029 -0.00128 0.00308 0.00172 2.66744 R9 2.81096 -0.00352 -0.00275 -0.01725 -0.01949 2.79147 R10 2.62784 0.00101 0.00031 0.00236 0.00281 2.63065 R11 2.05937 -0.00022 -0.00046 -0.00077 -0.00123 2.05814 R12 2.05812 0.00022 -0.00033 0.00075 0.00042 2.05854 R13 2.10501 0.00047 0.00092 0.00509 0.00601 2.11102 R14 2.08382 0.00376 0.00076 0.01482 0.01559 2.09941 R15 2.69127 -0.00138 0.00031 0.00045 0.00017 2.69144 R16 2.10893 0.00000 0.00077 -0.00357 -0.00280 2.10613 R17 2.08787 0.00133 0.00095 0.00140 0.00235 2.09023 R18 3.45298 0.00002 -0.00028 0.03300 0.03331 3.48629 R19 3.14726 0.00146 -0.00178 0.02088 0.01895 3.16622 R20 2.77279 -0.00365 -0.00256 -0.00825 -0.01082 2.76198 A1 2.08791 -0.00003 -0.00072 0.00166 0.00096 2.08887 A2 2.10156 -0.00030 -0.00045 -0.00357 -0.00403 2.09753 A3 2.09371 0.00034 0.00117 0.00191 0.00307 2.09678 A4 2.11107 -0.00034 0.00036 -0.00516 -0.00517 2.10590 A5 2.08406 0.00037 -0.00068 0.00515 0.00465 2.08871 A6 2.08804 -0.00003 0.00032 0.00002 0.00053 2.08857 A7 2.08456 0.00022 0.00074 0.00536 0.00657 2.09113 A8 2.03304 0.00039 -0.00118 0.01097 0.01127 2.04430 A9 2.16550 -0.00060 0.00046 -0.01627 -0.01778 2.14773 A10 2.07965 0.00082 -0.00102 0.00162 0.00053 2.08017 A11 2.14072 0.00094 0.00415 0.00292 0.00606 2.14678 A12 2.06147 -0.00177 -0.00282 -0.00376 -0.00577 2.05570 A13 2.10976 -0.00028 0.00113 -0.00313 -0.00221 2.10755 A14 2.08561 0.00009 0.00007 0.00062 0.00079 2.08640 A15 2.08779 0.00019 -0.00120 0.00250 0.00140 2.08920 A16 2.09324 -0.00038 -0.00051 -0.00042 -0.00084 2.09240 A17 2.09011 0.00066 0.00115 0.00418 0.00527 2.09539 A18 2.09982 -0.00028 -0.00063 -0.00375 -0.00443 2.09539 A19 1.92994 0.00057 0.00109 0.01319 0.01514 1.94508 A20 1.94219 0.00008 -0.00415 -0.00016 -0.00374 1.93845 A21 2.03438 -0.00013 -0.00056 -0.01750 -0.02135 2.01303 A22 1.91892 -0.00068 -0.00226 -0.00373 -0.00624 1.91268 A23 1.77008 -0.00074 0.00644 -0.00130 0.00625 1.77633 A24 1.85920 0.00079 0.00034 0.00942 0.01066 1.86986 A25 1.89014 0.00110 0.00395 0.01421 0.01815 1.90829 A26 1.95835 -0.00124 -0.00149 -0.01068 -0.01198 1.94637 A27 2.03097 -0.00059 -0.00537 -0.00805 -0.01373 2.01724 A28 1.82952 -0.00015 -0.00201 0.00172 -0.00028 1.82923 A29 1.89297 0.00002 0.00159 0.00470 0.00637 1.89934 A30 1.85066 0.00090 0.00359 -0.00085 0.00265 1.85331 A31 1.82176 0.00055 0.00475 -0.01626 -0.01320 1.80855 A32 1.82134 -0.00148 0.00877 -0.02729 -0.01864 1.80270 A33 1.88531 0.00131 0.00543 0.02586 0.03136 1.91668 A34 2.21716 -0.00098 -0.00313 -0.01261 -0.01921 2.19795 D1 0.00022 -0.00006 -0.00084 -0.00527 -0.00612 -0.00590 D2 3.13778 0.00001 -0.00102 -0.00208 -0.00314 3.13463 D3 -3.13823 -0.00010 0.00003 -0.00477 -0.00473 3.14023 D4 -0.00067 -0.00004 -0.00014 -0.00157 -0.00175 -0.00242 D5 0.00988 0.00004 0.00062 0.00211 0.00275 0.01263 D6 -3.13743 0.00002 0.00133 0.00454 0.00588 -3.13156 D7 -3.13485 0.00008 -0.00025 0.00160 0.00134 -3.13351 D8 0.00103 0.00006 0.00046 0.00403 0.00447 0.00550 D9 -0.01568 0.00000 -0.00064 0.00161 0.00097 -0.01470 D10 3.13926 0.00001 -0.00216 -0.00302 -0.00535 3.13392 D11 3.12996 -0.00006 -0.00046 -0.00160 -0.00202 3.12795 D12 0.00171 -0.00005 -0.00198 -0.00623 -0.00834 -0.00662 D13 0.02075 0.00009 0.00228 0.00514 0.00742 0.02817 D14 -3.06377 0.00017 -0.00254 -0.01105 -0.01370 -3.07747 D15 -3.13526 0.00008 0.00390 0.01038 0.01438 -3.12088 D16 0.06340 0.00016 -0.00091 -0.00582 -0.00674 0.05666 D17 -0.74448 0.00083 0.01212 0.12065 0.13241 -0.61207 D18 1.39350 0.00042 0.00703 0.12501 0.13245 1.52595 D19 -2.75325 0.00146 0.00345 0.12408 0.12743 -2.62582 D20 2.41115 0.00084 0.01051 0.11558 0.12565 2.53680 D21 -1.73406 0.00043 0.00542 0.11994 0.12569 -1.60837 D22 0.40238 0.00147 0.00184 0.11901 0.12067 0.52305 D23 -0.01092 -0.00009 -0.00251 -0.00823 -0.01071 -0.02163 D24 3.13841 -0.00003 -0.00251 -0.00730 -0.00975 3.12866 D25 3.07620 -0.00009 0.00245 0.00744 0.00969 3.08589 D26 -0.05766 -0.00002 0.00245 0.00836 0.01065 -0.04701 D27 1.68190 -0.00027 0.00448 -0.04438 -0.03997 1.64193 D28 -2.59040 -0.00047 0.00363 -0.03961 -0.03612 -2.62651 D29 -0.45472 -0.00076 0.00291 -0.05623 -0.05303 -0.50775 D30 -1.40319 -0.00027 -0.00038 -0.06058 -0.06100 -1.46419 D31 0.60770 -0.00047 -0.00123 -0.05581 -0.05715 0.55055 D32 2.74338 -0.00075 -0.00195 -0.07243 -0.07406 2.66932 D33 -0.00452 0.00003 0.00105 0.00468 0.00571 0.00119 D34 -3.14037 0.00006 0.00033 0.00220 0.00255 -3.13782 D35 3.12932 -0.00003 0.00106 0.00375 0.00475 3.13407 D36 -0.00652 -0.00001 0.00034 0.00127 0.00158 -0.00493 D37 -0.43593 -0.00168 -0.00185 -0.16960 -0.17090 -0.60683 D38 -2.53247 -0.00180 -0.00724 -0.17582 -0.18260 -2.71507 D39 1.74324 -0.00103 -0.00752 -0.17455 -0.18229 1.56095 D40 0.36963 0.00030 -0.00351 0.01115 0.00711 0.37674 D41 2.34678 0.00137 0.00692 0.02274 0.02943 2.37621 D42 -1.76550 -0.00076 -0.00627 -0.00568 -0.01214 -1.77765 D43 0.21165 0.00032 0.00417 0.00590 0.01017 0.22182 D44 2.56079 -0.00102 -0.00633 -0.00934 -0.01597 2.54483 D45 -1.74524 0.00005 0.00410 0.00224 0.00635 -1.73889 D46 0.06343 0.00098 0.00219 0.10212 0.10360 0.16703 D47 -1.86766 0.00188 -0.01125 0.12975 0.11836 -1.74930 Item Value Threshold Converged? Maximum Force 0.003758 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.245123 0.001800 NO RMS Displacement 0.052895 0.001200 NO Predicted change in Energy=-1.480532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.454399 -1.768314 0.048110 2 6 0 -4.062876 -1.713147 -0.001079 3 6 0 -3.393240 -0.475893 0.006558 4 6 0 -4.130242 0.714625 0.046265 5 6 0 -5.538753 0.650318 0.112775 6 6 0 -6.196088 -0.576795 0.113113 7 1 0 -1.488515 -1.381977 0.527860 8 1 0 -5.964529 -2.729868 0.040517 9 1 0 -3.487439 -2.637715 -0.044917 10 6 0 -1.894933 -0.509091 -0.038545 11 6 0 -3.504474 2.050941 -0.022619 12 1 0 -6.116959 1.572260 0.156146 13 1 0 -7.283753 -0.613103 0.161249 14 1 0 -3.497241 2.400957 -1.080724 15 1 0 -1.527607 -0.541412 -1.086521 16 1 0 -4.101321 2.806955 0.521144 17 16 0 -1.791747 2.164269 0.653581 18 8 0 -1.241523 0.582554 0.601652 19 8 0 -1.088574 2.966566 -0.345454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393485 0.000000 3 C 2.433199 1.406865 0.000000 4 C 2.813962 2.429167 1.400743 0.000000 5 C 2.420966 2.788753 2.425461 1.411546 0.000000 6 C 1.405008 2.419696 2.806687 2.437202 1.392083 7 H 4.013434 2.648922 2.172722 3.406816 4.550489 8 H 1.088521 2.156789 3.419516 3.902458 3.407663 9 H 2.152544 1.089898 2.164486 3.414630 3.878649 10 C 3.776633 2.480148 1.499354 2.549761 3.826821 11 C 4.288814 3.805343 2.529450 1.477184 2.473534 12 H 3.407359 3.877870 3.411152 2.166716 1.089119 13 H 2.166529 3.407417 3.896004 3.423552 2.154903 14 H 4.742104 4.290854 3.077217 2.124737 2.942269 15 H 4.267596 2.996454 2.163262 3.103956 4.352910 16 H 4.794546 4.550331 3.397538 2.145738 2.623750 17 S 5.408033 4.541030 3.154976 2.817598 4.077324 18 O 4.856060 3.686945 2.470695 2.944588 4.325481 19 O 6.452473 5.555608 4.157634 3.804790 5.037765 6 7 8 9 10 6 C 0.000000 7 H 4.793911 0.000000 8 H 2.166706 4.699896 0.000000 9 H 3.407220 2.429125 2.480276 0.000000 10 C 4.304361 1.117103 4.636779 2.658413 0.000000 11 C 3.764068 4.018961 5.376988 4.688741 3.024011 12 H 2.150942 5.503470 4.306381 4.967766 4.711203 13 H 1.089334 5.857504 2.497123 4.307384 5.393526 14 H 4.192377 4.575272 5.802591 5.144046 3.481653 15 H 4.820279 1.820523 5.074035 3.052927 1.110958 16 H 4.000538 4.936998 5.861652 5.508331 4.022134 17 S 5.215722 3.561406 6.460692 5.140265 2.763429 18 O 5.111798 1.981371 5.796016 3.978985 1.424249 19 O 6.233168 4.453364 7.508214 6.103510 3.581144 11 12 13 14 15 11 C 0.000000 12 H 2.661987 0.000000 13 H 4.627514 2.477347 0.000000 14 H 1.114517 3.013222 4.996471 0.000000 15 H 3.429313 5.203267 5.890270 3.540767 0.000000 16 H 1.106102 2.391755 4.685530 1.759468 4.518867 17 S 1.844863 4.393788 6.174003 2.443878 3.227761 18 O 2.768903 4.994785 6.175119 3.350409 2.048188 19 O 2.603683 5.242171 7.172937 2.581126 3.612179 16 17 18 19 16 H 0.000000 17 S 2.400982 0.000000 18 O 3.623932 1.675490 0.000000 19 O 3.138967 1.461575 2.569808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.204772 0.425496 0.012259 2 6 0 2.096746 1.264149 -0.091376 3 6 0 0.794868 0.731951 -0.125242 4 6 0 0.607996 -0.655253 -0.072100 5 6 0 1.734282 -1.497351 0.049615 6 6 0 3.019926 -0.965080 0.090845 7 1 0 -0.121860 2.647662 0.333431 8 1 0 4.208664 0.845601 0.036525 9 1 0 2.239992 2.343223 -0.145757 10 6 0 -0.339785 1.706684 -0.227808 11 6 0 -0.719893 -1.292992 -0.181977 12 1 0 1.594857 -2.576156 0.103669 13 1 0 3.881314 -1.625727 0.181445 14 1 0 -0.907267 -1.574691 -1.243902 15 1 0 -0.563337 1.949048 -1.288709 16 1 0 -0.758693 -2.247915 0.374870 17 16 0 -2.140395 -0.285009 0.426026 18 8 0 -1.560793 1.286136 0.372827 19 8 0 -3.154311 -0.474452 -0.609487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3863965 0.6769010 0.5490851 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 339.4655808515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000549 -0.000732 0.000683 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.748125759489E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298169 0.002374035 0.000147390 2 6 -0.002758851 -0.000352473 0.000767511 3 6 0.000617281 -0.001104459 0.001126779 4 6 -0.002468904 -0.002211781 0.001179610 5 6 -0.000660325 -0.001238835 0.000193360 6 6 0.001892571 -0.002026463 -0.000074002 7 1 0.000387182 0.001748960 -0.001686386 8 1 -0.000089034 0.000390881 -0.000068310 9 1 -0.000179426 -0.000090654 0.000094743 10 6 0.002649022 0.003098056 -0.004435296 11 6 0.005573952 0.002433184 0.000826123 12 1 -0.000078183 -0.000171790 -0.000093220 13 1 0.000336405 -0.000323114 -0.000063328 14 1 0.001271094 0.000118252 0.000464829 15 1 -0.000228683 -0.000143532 0.000109388 16 1 -0.000253449 0.001178303 0.000055223 17 16 -0.003304945 -0.003480343 -0.004922651 18 8 -0.002888511 -0.000449387 0.006776177 19 8 0.000480973 0.000251160 -0.000397938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776177 RMS 0.001987169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004890327 RMS 0.001103676 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -2.02D-03 DEPred=-1.48D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.7189D+00 1.4863D+00 Trust test= 1.36D+00 RLast= 4.95D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 0 1 0 0 0 0 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.01122 0.01355 0.01539 0.02020 Eigenvalues --- 0.02085 0.02148 0.02216 0.02277 0.02321 Eigenvalues --- 0.02821 0.03314 0.04660 0.05599 0.06454 Eigenvalues --- 0.06781 0.08998 0.10692 0.11568 0.12302 Eigenvalues --- 0.12634 0.13274 0.15954 0.15995 0.16054 Eigenvalues --- 0.16923 0.17815 0.21981 0.22026 0.22808 Eigenvalues --- 0.24444 0.26604 0.29012 0.30038 0.33640 Eigenvalues --- 0.33681 0.33697 0.33846 0.35760 0.36789 Eigenvalues --- 0.37136 0.37271 0.41235 0.42856 0.43957 Eigenvalues --- 0.46461 0.48952 0.51591 0.55622 0.62394 Eigenvalues --- 0.85243 RFO step: Lambda=-3.00762232D-03 EMin= 1.73673397D-03 Quartic linear search produced a step of 1.26065. Iteration 1 RMS(Cart)= 0.08280941 RMS(Int)= 0.04044078 Iteration 2 RMS(Cart)= 0.04398346 RMS(Int)= 0.00515496 Iteration 3 RMS(Cart)= 0.00207065 RMS(Int)= 0.00485672 Iteration 4 RMS(Cart)= 0.00000675 RMS(Int)= 0.00485672 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00485672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 -0.00149 0.00723 -0.00347 0.00441 2.63772 R2 2.65508 -0.00342 0.01432 -0.00728 0.00885 2.66393 R3 2.05701 -0.00030 0.00131 -0.00051 0.00080 2.05780 R4 2.65859 0.00116 -0.00507 -0.00145 -0.00767 2.65091 R5 2.05961 -0.00002 -0.00209 -0.00088 -0.00296 2.05664 R6 2.64702 0.00028 0.00052 0.00190 0.00097 2.64799 R7 2.83337 0.00140 -0.00291 0.00169 -0.00458 2.82879 R8 2.66744 0.00043 0.00217 -0.00269 -0.00118 2.66626 R9 2.79147 0.00384 -0.02457 0.00998 -0.01105 2.78042 R10 2.63065 -0.00061 0.00355 -0.00198 0.00272 2.63337 R11 2.05814 -0.00011 -0.00155 -0.00114 -0.00269 2.05544 R12 2.05854 -0.00033 0.00053 -0.00086 -0.00033 2.05821 R13 2.11102 -0.00208 0.00758 -0.00669 0.00089 2.11191 R14 2.09941 -0.00017 0.01965 0.00129 0.02093 2.12034 R15 2.69144 -0.00127 0.00021 -0.00059 -0.00520 2.68624 R16 2.10613 -0.00040 -0.00352 -0.00171 -0.00524 2.10090 R17 2.09023 0.00097 0.00297 0.00429 0.00726 2.09749 R18 3.48629 -0.00489 0.04199 -0.01719 0.02932 3.51561 R19 3.16622 -0.00303 0.02389 -0.01351 0.00904 3.17526 R20 2.76198 0.00064 -0.01364 0.00739 -0.00625 2.75573 A1 2.08887 0.00044 0.00121 0.00218 0.00367 2.09254 A2 2.09753 0.00005 -0.00508 0.00057 -0.00466 2.09287 A3 2.09678 -0.00049 0.00387 -0.00273 0.00099 2.09777 A4 2.10590 0.00039 -0.00652 -0.00179 -0.01104 2.09486 A5 2.08871 -0.00040 0.00586 0.00125 0.00847 2.09717 A6 2.08857 0.00001 0.00067 0.00054 0.00257 2.09115 A7 2.09113 -0.00094 0.00828 -0.00087 0.01069 2.10182 A8 2.04430 0.00148 0.01420 0.01959 0.04495 2.08925 A9 2.14773 -0.00054 -0.02241 -0.01878 -0.05564 2.09208 A10 2.08017 -0.00049 0.00067 0.00123 0.00193 2.08210 A11 2.14678 -0.00147 0.00764 -0.01352 -0.01336 2.13341 A12 2.05570 0.00196 -0.00727 0.01187 0.01175 2.06745 A13 2.10755 0.00007 -0.00278 -0.00302 -0.00752 2.10004 A14 2.08640 0.00012 0.00100 0.00174 0.00360 2.09001 A15 2.08920 -0.00020 0.00177 0.00127 0.00390 2.09309 A16 2.09240 0.00053 -0.00106 0.00242 0.00216 2.09456 A17 2.09539 -0.00061 0.00665 -0.00303 0.00322 2.09861 A18 2.09539 0.00008 -0.00558 0.00060 -0.00537 2.09002 A19 1.94508 -0.00010 0.01909 0.00851 0.03457 1.97965 A20 1.93845 0.00084 -0.00471 0.01089 0.00999 1.94844 A21 2.01303 0.00008 -0.02691 -0.02546 -0.07608 1.93695 A22 1.91268 -0.00053 -0.00786 -0.00553 -0.01514 1.89754 A23 1.77633 -0.00121 0.00787 -0.01156 0.00580 1.78213 A24 1.86986 0.00075 0.01344 0.02198 0.04170 1.91157 A25 1.90829 0.00092 0.02288 0.00765 0.02969 1.93798 A26 1.94637 0.00052 -0.01510 -0.00036 -0.01345 1.93292 A27 2.01724 -0.00041 -0.01731 -0.00893 -0.02857 1.98867 A28 1.82923 -0.00009 -0.00036 0.00318 0.00271 1.83195 A29 1.89934 -0.00073 0.00803 -0.00432 0.00396 1.90330 A30 1.85331 -0.00023 0.00335 0.00364 0.00764 1.86096 A31 1.80855 0.00213 -0.01664 0.00138 -0.02850 1.78005 A32 1.80270 0.00060 -0.02350 0.02322 -0.00108 1.80162 A33 1.91668 -0.00081 0.03954 -0.02037 0.02377 1.94045 A34 2.19795 -0.00124 -0.02422 -0.03157 -0.08077 2.11718 D1 -0.00590 0.00003 -0.00772 0.00173 -0.00623 -0.01213 D2 3.13463 0.00005 -0.00396 0.00317 -0.00101 3.13363 D3 3.14023 -0.00006 -0.00596 -0.00324 -0.00931 3.13092 D4 -0.00242 -0.00003 -0.00220 -0.00180 -0.00409 -0.00651 D5 0.01263 -0.00003 0.00346 -0.00162 0.00179 0.01441 D6 -3.13156 -0.00009 0.00741 -0.00400 0.00351 -3.12805 D7 -3.13351 0.00005 0.00169 0.00335 0.00486 -3.12864 D8 0.00550 0.00000 0.00563 0.00098 0.00658 0.01208 D9 -0.01470 0.00008 0.00123 0.00252 0.00421 -0.01049 D10 3.13392 0.00015 -0.00674 0.01314 0.00561 3.13952 D11 3.12795 0.00005 -0.00254 0.00108 -0.00099 3.12695 D12 -0.00662 0.00013 -0.01051 0.01170 0.00040 -0.00622 D13 0.02817 -0.00018 0.00935 -0.00670 0.00233 0.03050 D14 -3.07747 0.00006 -0.01727 0.00709 -0.01086 -3.08833 D15 -3.12088 -0.00025 0.01813 -0.01781 0.00135 -3.11953 D16 0.05666 -0.00001 -0.00850 -0.00402 -0.01183 0.04483 D17 -0.61207 0.00008 0.16692 0.08688 0.25086 -0.36121 D18 1.52595 -0.00007 0.16697 0.09354 0.26383 1.78978 D19 -2.62582 0.00166 0.16064 0.11251 0.27029 -2.35552 D20 2.53680 0.00016 0.15840 0.09779 0.25196 2.78876 D21 -1.60837 0.00001 0.15845 0.10444 0.26493 -1.34344 D22 0.52305 0.00174 0.15212 0.12342 0.27139 0.79444 D23 -0.02163 0.00015 -0.01350 0.00685 -0.00654 -0.02818 D24 3.12866 0.00018 -0.01229 0.00729 -0.00491 3.12375 D25 3.08589 -0.00015 0.01222 -0.00673 0.00563 3.09152 D26 -0.04701 -0.00012 0.01343 -0.00630 0.00726 -0.03975 D27 1.64193 -0.00102 -0.05038 -0.05925 -0.11001 1.53192 D28 -2.62651 -0.00028 -0.04553 -0.05096 -0.09665 -2.72317 D29 -0.50775 -0.00048 -0.06685 -0.05310 -0.11761 -0.62535 D30 -1.46419 -0.00074 -0.07690 -0.04545 -0.12290 -1.58709 D31 0.55055 0.00001 -0.07205 -0.03716 -0.10954 0.44101 D32 2.66932 -0.00020 -0.09337 -0.03930 -0.13050 2.53882 D33 0.00119 -0.00005 0.00720 -0.00267 0.00468 0.00586 D34 -3.13782 0.00001 0.00321 -0.00029 0.00295 -3.13486 D35 3.13407 -0.00008 0.00598 -0.00311 0.00304 3.13711 D36 -0.00493 -0.00002 0.00200 -0.00072 0.00132 -0.00362 D37 -0.60683 -0.00299 -0.21544 -0.18806 -0.39704 -1.00387 D38 -2.71507 -0.00209 -0.23019 -0.17731 -0.40380 -3.11887 D39 1.56095 -0.00126 -0.22980 -0.17433 -0.40569 1.15526 D40 0.37674 0.00011 0.00896 0.00188 0.00736 0.38410 D41 2.37621 0.00024 0.03710 -0.01119 0.02243 2.39864 D42 -1.77765 -0.00023 -0.01531 0.00167 -0.01419 -1.79184 D43 0.22182 -0.00010 0.01282 -0.01141 0.00088 0.22270 D44 2.54483 0.00032 -0.02013 -0.00181 -0.02293 2.52190 D45 -1.73889 0.00045 0.00800 -0.01488 -0.00786 -1.74675 D46 0.16703 0.00177 0.13061 0.11947 0.24146 0.40849 D47 -1.74930 0.00040 0.14921 0.10044 0.24740 -1.50190 Item Value Threshold Converged? Maximum Force 0.004890 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.610629 0.001800 NO RMS Displacement 0.119020 0.001200 NO Predicted change in Energy=-2.730539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.457035 -1.774351 0.106119 2 6 0 -4.063970 -1.727748 0.031875 3 6 0 -3.404289 -0.490474 -0.010927 4 6 0 -4.135621 0.704653 0.007685 5 6 0 -5.542027 0.651943 0.107450 6 6 0 -6.198592 -0.576375 0.152796 7 1 0 -1.420834 -1.392780 0.256853 8 1 0 -5.967750 -2.735825 0.129189 9 1 0 -3.486788 -2.649971 0.003112 10 6 0 -1.909913 -0.448869 -0.087825 11 6 0 -3.489428 2.021957 -0.101749 12 1 0 -6.115819 1.575427 0.139339 13 1 0 -7.285046 -0.606164 0.223496 14 1 0 -3.370430 2.320956 -1.165901 15 1 0 -1.555373 -0.218282 -1.127101 16 1 0 -4.127031 2.811287 0.348128 17 16 0 -1.836848 2.125010 0.746406 18 8 0 -1.380158 0.509597 0.818467 19 8 0 -1.017262 2.862139 -0.208300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395821 0.000000 3 C 2.424006 1.402804 0.000000 4 C 2.810922 2.433577 1.401257 0.000000 5 C 2.427782 2.802373 2.426737 1.410924 0.000000 6 C 1.409692 2.428352 2.800413 2.432681 1.393521 7 H 4.056998 2.673758 2.195440 3.439677 4.602982 8 H 1.088942 2.156401 3.410654 3.899788 3.414481 9 H 2.158516 1.088329 2.161118 3.416798 3.890697 10 C 3.791648 2.507952 1.496932 2.508688 3.800285 11 C 4.280962 3.795819 2.515513 1.471336 2.476664 12 H 3.414105 3.890065 3.412173 2.167202 1.087694 13 H 2.172571 3.416139 3.889552 3.418142 2.152770 14 H 4.769014 4.278747 3.039614 2.138985 3.020407 15 H 4.377802 3.148773 2.176792 2.966012 4.263193 16 H 4.780748 4.550477 3.398957 2.133983 2.592857 17 S 5.359173 4.507147 3.141844 2.801336 4.038136 18 O 4.727026 3.581519 2.405232 2.878887 4.224566 19 O 6.427090 5.514271 4.120300 3.798100 5.045608 6 7 8 9 10 6 C 0.000000 7 H 4.848124 0.000000 8 H 2.171881 4.742837 0.000000 9 H 3.417028 2.431682 2.485646 0.000000 10 C 4.297316 1.117573 4.662972 2.709180 0.000000 11 C 3.762405 4.008504 5.369534 4.673105 2.932583 12 H 2.153436 5.555803 4.313806 4.978388 4.673224 13 H 1.089160 5.916828 2.505917 4.318852 5.386439 14 H 4.258167 4.429107 5.830469 5.107861 3.311690 15 H 4.829684 1.820131 5.233102 3.304672 1.122036 16 H 3.975648 5.000602 5.848643 5.509472 3.966647 17 S 5.164752 3.575972 6.408824 5.106391 2.706683 18 O 4.983949 1.983961 5.661613 3.884013 1.421499 19 O 6.228961 4.299254 7.480537 6.043725 3.431343 11 12 13 14 15 11 C 0.000000 12 H 2.674966 0.000000 13 H 4.628123 2.476593 0.000000 14 H 1.111746 3.129956 5.081602 0.000000 15 H 3.132185 5.061514 5.899468 3.121485 0.000000 16 H 1.109941 2.350791 4.654843 1.762145 4.238869 17 S 1.860379 4.356623 6.116830 2.459103 3.013349 18 O 2.753734 4.901397 6.038759 3.343639 2.084644 19 O 2.613210 5.269892 7.176398 2.597552 3.259256 16 17 18 19 16 H 0.000000 17 S 2.423746 0.000000 18 O 3.614458 1.680273 0.000000 19 O 3.159567 1.458268 2.592374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.180975 0.448035 0.064853 2 6 0 2.073051 1.283164 -0.088048 3 6 0 0.786385 0.732247 -0.182058 4 6 0 0.603906 -0.656319 -0.136142 5 6 0 1.724727 -1.494384 0.043058 6 6 0 3.003224 -0.948421 0.139331 7 1 0 -0.202387 2.685355 -0.015749 8 1 0 4.179861 0.877081 0.127626 9 1 0 2.204613 2.362330 -0.138579 10 6 0 -0.396992 1.634713 -0.343243 11 6 0 -0.719096 -1.279757 -0.296837 12 1 0 1.589581 -2.572325 0.096505 13 1 0 3.862530 -1.604508 0.271279 14 1 0 -0.944941 -1.465952 -1.369360 15 1 0 -0.764208 1.650111 -1.403374 16 1 0 -0.741784 -2.282253 0.179037 17 16 0 -2.111078 -0.301618 0.455918 18 8 0 -1.456127 1.244393 0.520783 19 8 0 -3.161760 -0.386846 -0.551727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4115612 0.6846782 0.5608592 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 340.5351104845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002428 -0.002603 -0.000682 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.778180709985E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626995 0.005093039 0.000135074 2 6 -0.004906225 0.000515725 0.000542217 3 6 0.001181749 -0.001903182 -0.001914133 4 6 -0.007098704 -0.003863682 0.001087896 5 6 -0.000139843 -0.003573189 0.000053748 6 6 0.004585245 -0.004827564 -0.000074989 7 1 -0.001930225 0.002476230 -0.001549245 8 1 -0.000296094 0.001017118 0.000176433 9 1 -0.000194391 -0.000539978 0.000297756 10 6 0.006133065 -0.003164028 -0.008517760 11 6 0.007569465 0.007950073 0.004502909 12 1 -0.000409046 0.000049461 -0.000106492 13 1 0.000511349 -0.001011360 -0.000136508 14 1 0.001080881 -0.000839719 0.000715062 15 1 -0.001687117 -0.001104243 0.005821949 16 1 0.002255177 0.001199095 -0.001011464 17 16 -0.008244052 -0.003469838 -0.001127244 18 8 0.000675941 0.005123363 0.003886647 19 8 0.002539822 0.000872680 -0.002781858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008517760 RMS 0.003371043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009408774 RMS 0.001989921 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -3.01D-03 DEPred=-2.73D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.4997D+00 3.1833D+00 Trust test= 1.10D+00 RLast= 1.06D+00 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 0 0 1 0 0 0 0 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.01170 0.01358 0.01545 0.02021 Eigenvalues --- 0.02084 0.02148 0.02216 0.02277 0.02321 Eigenvalues --- 0.02873 0.03341 0.04803 0.06081 0.06449 Eigenvalues --- 0.06800 0.08941 0.10657 0.11488 0.11661 Eigenvalues --- 0.12331 0.13068 0.15869 0.15994 0.16041 Eigenvalues --- 0.16562 0.17358 0.21335 0.22012 0.22786 Eigenvalues --- 0.24310 0.26242 0.28759 0.29942 0.33634 Eigenvalues --- 0.33680 0.33695 0.33843 0.35455 0.36973 Eigenvalues --- 0.37196 0.37660 0.40986 0.42759 0.44467 Eigenvalues --- 0.46516 0.49011 0.51486 0.55533 0.62075 Eigenvalues --- 0.85393 RFO step: Lambda=-1.16215789D-03 EMin= 2.59331986D-03 Quartic linear search produced a step of 0.09623. Iteration 1 RMS(Cart)= 0.03737828 RMS(Int)= 0.00145369 Iteration 2 RMS(Cart)= 0.00143799 RMS(Int)= 0.00070654 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00070654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63772 -0.00279 0.00042 -0.00244 -0.00191 2.63581 R2 2.66393 -0.00822 0.00085 -0.00996 -0.00887 2.65506 R3 2.05780 -0.00076 0.00008 -0.00072 -0.00064 2.05716 R4 2.65091 0.00166 -0.00074 0.00005 -0.00082 2.65010 R5 2.05664 0.00035 -0.00029 0.00078 0.00049 2.05714 R6 2.64799 0.00227 0.00009 0.00669 0.00667 2.65466 R7 2.82879 0.00311 -0.00044 0.00831 0.00750 2.83630 R8 2.66626 0.00029 -0.00011 -0.00196 -0.00218 2.66409 R9 2.78042 0.00941 -0.00106 0.01389 0.01327 2.79369 R10 2.63337 -0.00095 0.00026 -0.00080 -0.00041 2.63296 R11 2.05544 0.00025 -0.00026 0.00080 0.00055 2.05599 R12 2.05821 -0.00049 -0.00003 -0.00021 -0.00024 2.05797 R13 2.11191 -0.00341 0.00009 -0.00772 -0.00764 2.10427 R14 2.12034 -0.00615 0.00201 -0.01216 -0.01015 2.11019 R15 2.68624 0.00440 -0.00050 0.01254 0.01134 2.69759 R16 2.10090 -0.00079 -0.00050 -0.00292 -0.00342 2.09748 R17 2.09749 -0.00085 0.00070 -0.00253 -0.00183 2.09565 R18 3.51561 -0.00658 0.00282 -0.01212 -0.00871 3.50690 R19 3.17526 -0.00209 0.00087 -0.00149 -0.00084 3.17442 R20 2.75573 0.00369 -0.00060 0.00640 0.00580 2.76152 A1 2.09254 0.00068 0.00035 0.00085 0.00125 2.09379 A2 2.09287 0.00043 -0.00045 0.00212 0.00165 2.09452 A3 2.09777 -0.00111 0.00010 -0.00298 -0.00291 2.09486 A4 2.09486 0.00109 -0.00106 0.00142 0.00003 2.09489 A5 2.09717 -0.00102 0.00081 -0.00145 -0.00049 2.09669 A6 2.09115 -0.00007 0.00025 0.00006 0.00046 2.09160 A7 2.10182 -0.00184 0.00103 -0.00317 -0.00189 2.09993 A8 2.08925 0.00162 0.00433 0.01010 0.01568 2.10493 A9 2.09208 0.00023 -0.00535 -0.00664 -0.01417 2.07791 A10 2.08210 -0.00192 0.00019 -0.00083 -0.00057 2.08153 A11 2.13341 -0.00257 -0.00129 -0.01087 -0.01326 2.12015 A12 2.06745 0.00448 0.00113 0.01168 0.01383 2.08128 A13 2.10004 0.00064 -0.00072 -0.00041 -0.00139 2.09864 A14 2.09001 0.00000 0.00035 0.00095 0.00142 2.09143 A15 2.09309 -0.00064 0.00038 -0.00051 -0.00001 2.09309 A16 2.09456 0.00136 0.00021 0.00252 0.00281 2.09737 A17 2.09861 -0.00174 0.00031 -0.00470 -0.00443 2.09417 A18 2.09002 0.00037 -0.00052 0.00218 0.00162 2.09164 A19 1.97965 -0.00092 0.00333 0.00073 0.00505 1.98470 A20 1.94844 0.00094 0.00096 0.00462 0.00609 1.95453 A21 1.93695 -0.00065 -0.00732 -0.01449 -0.02509 1.91186 A22 1.89754 -0.00012 -0.00146 -0.00140 -0.00316 1.89438 A23 1.78213 0.00101 0.00056 0.00993 0.01189 1.79402 A24 1.91157 -0.00028 0.00401 0.00102 0.00582 1.91738 A25 1.93798 -0.00053 0.00286 -0.00632 -0.00364 1.93434 A26 1.93292 0.00236 -0.00129 0.01345 0.01256 1.94548 A27 1.98867 0.00051 -0.00275 -0.00192 -0.00517 1.98350 A28 1.83195 -0.00006 0.00026 0.00069 0.00091 1.83285 A29 1.90330 -0.00073 0.00038 -0.00596 -0.00555 1.89775 A30 1.86096 -0.00165 0.00074 0.00043 0.00137 1.86232 A31 1.78005 0.00269 -0.00274 0.00037 -0.00458 1.77548 A32 1.80162 0.00026 -0.00010 0.00101 0.00059 1.80221 A33 1.94045 -0.00193 0.00229 -0.02377 -0.02073 1.91972 A34 2.11718 -0.00108 -0.00777 -0.01984 -0.03120 2.08598 D1 -0.01213 0.00005 -0.00060 -0.00241 -0.00312 -0.01525 D2 3.13363 -0.00009 -0.00010 -0.00926 -0.00950 3.12413 D3 3.13092 0.00006 -0.00090 0.00138 0.00045 3.13137 D4 -0.00651 -0.00007 -0.00039 -0.00547 -0.00593 -0.01244 D5 0.01441 -0.00015 0.00017 -0.00529 -0.00512 0.00929 D6 -3.12805 -0.00010 0.00034 -0.00149 -0.00112 -3.12918 D7 -3.12864 -0.00017 0.00047 -0.00909 -0.00869 -3.13733 D8 0.01208 -0.00012 0.00063 -0.00529 -0.00469 0.00739 D9 -0.01049 0.00027 0.00041 0.01357 0.01408 0.00359 D10 3.13952 -0.00018 0.00054 -0.02574 -0.02559 3.11393 D11 3.12695 0.00040 -0.00010 0.02039 0.02044 -3.13580 D12 -0.00622 -0.00004 0.00004 -0.01892 -0.01923 -0.02545 D13 0.03050 -0.00052 0.00022 -0.01680 -0.01660 0.01390 D14 -3.08833 -0.00047 -0.00104 -0.01558 -0.01668 -3.10501 D15 -3.11953 -0.00007 0.00013 0.02265 0.02260 -3.09693 D16 0.04483 -0.00002 -0.00114 0.02387 0.02252 0.06735 D17 -0.36121 0.00027 0.02414 0.06158 0.08529 -0.27592 D18 1.78978 0.00015 0.02539 0.06387 0.08972 1.87950 D19 -2.35552 -0.00001 0.02601 0.05810 0.08363 -2.27190 D20 2.78876 -0.00016 0.02425 0.02248 0.04606 2.83481 D21 -1.34344 -0.00028 0.02549 0.02477 0.05049 -1.29295 D22 0.79444 -0.00044 0.02612 0.01900 0.04439 0.83884 D23 -0.02818 0.00036 -0.00063 0.00898 0.00831 -0.01986 D24 3.12375 0.00025 -0.00047 0.00631 0.00583 3.12958 D25 3.09152 0.00022 0.00054 0.00752 0.00804 3.09956 D26 -0.03975 0.00011 0.00070 0.00485 0.00556 -0.03419 D27 1.53192 -0.00110 -0.01059 -0.04524 -0.05590 1.47602 D28 -2.72317 -0.00005 -0.00930 -0.03998 -0.04927 -2.77244 D29 -0.62535 -0.00010 -0.01132 -0.03088 -0.04188 -0.66723 D30 -1.58709 -0.00097 -0.01183 -0.04388 -0.05581 -1.64289 D31 0.44101 0.00008 -0.01054 -0.03862 -0.04917 0.39183 D32 2.53882 0.00003 -0.01256 -0.02952 -0.04178 2.49704 D33 0.00586 -0.00003 0.00045 0.00201 0.00252 0.00838 D34 -3.13486 -0.00008 0.00028 -0.00177 -0.00147 -3.13633 D35 3.13711 0.00009 0.00029 0.00469 0.00501 -3.14107 D36 -0.00362 0.00004 0.00013 0.00091 0.00102 -0.00260 D37 -1.00387 -0.00123 -0.03821 -0.05895 -0.09630 -1.10017 D38 -3.11887 -0.00042 -0.03886 -0.05854 -0.09684 3.06748 D39 1.15526 -0.00067 -0.03904 -0.06225 -0.10158 1.05368 D40 0.38410 -0.00036 0.00071 -0.00341 -0.00324 0.38086 D41 2.39864 -0.00139 0.00216 -0.02870 -0.02710 2.37154 D42 -1.79184 0.00054 -0.00137 0.01092 0.00947 -1.78237 D43 0.22270 -0.00050 0.00008 -0.01436 -0.01439 0.20830 D44 2.52190 0.00177 -0.00221 0.01271 0.01034 2.53224 D45 -1.74675 0.00073 -0.00076 -0.01258 -0.01352 -1.76027 D46 0.40849 0.00123 0.02324 0.04623 0.06798 0.47647 D47 -1.50190 0.00033 0.02381 0.05352 0.07679 -1.42511 Item Value Threshold Converged? Maximum Force 0.009409 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.181619 0.001800 NO RMS Displacement 0.037827 0.001200 NO Predicted change in Energy=-7.210230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.457875 -1.776112 0.119037 2 6 0 -4.066929 -1.728873 0.026679 3 6 0 -3.409490 -0.491842 -0.037888 4 6 0 -4.144951 0.704608 -0.005721 5 6 0 -5.548881 0.647642 0.109160 6 6 0 -6.198981 -0.583392 0.165885 7 1 0 -1.408158 -1.376343 0.184243 8 1 0 -5.968497 -2.736673 0.159521 9 1 0 -3.488967 -2.651145 0.006610 10 6 0 -1.911435 -0.425116 -0.101820 11 6 0 -3.482238 2.021317 -0.118113 12 1 0 -6.126670 1.568778 0.146240 13 1 0 -7.284175 -0.619797 0.249677 14 1 0 -3.321204 2.292571 -1.182278 15 1 0 -1.549258 -0.122173 -1.113747 16 1 0 -4.118126 2.832052 0.291974 17 16 0 -1.857330 2.115285 0.773363 18 8 0 -1.432067 0.493674 0.879910 19 8 0 -0.988980 2.797672 -0.183622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394809 0.000000 3 C 2.422779 1.402370 0.000000 4 C 2.809502 2.434947 1.404788 0.000000 5 C 2.425482 2.801929 2.428382 1.409773 0.000000 6 C 1.404995 2.424283 2.798422 2.430521 1.393304 7 H 4.069923 2.686665 2.199321 3.443324 4.609527 8 H 1.088601 2.156216 3.409803 3.898082 3.410602 9 H 2.157527 1.088591 2.161224 3.419290 3.890471 10 C 3.801474 2.522390 1.500903 2.504817 3.798202 11 C 4.287172 3.798257 2.515491 1.478358 2.491916 12 H 3.411204 3.889901 3.415131 2.167277 1.087982 13 H 2.165526 3.410344 3.887448 3.416724 2.153461 14 H 4.776292 4.264938 3.011707 2.141139 3.055511 15 H 4.419565 3.196987 2.180502 2.940903 4.252658 16 H 4.802084 4.568921 3.414564 2.148339 2.617656 17 S 5.341820 4.496378 3.140770 2.798248 4.027740 18 O 4.683800 3.551087 2.392445 2.861569 4.191171 19 O 6.401728 5.477920 4.086686 3.791137 5.049855 6 7 8 9 10 6 C 0.000000 7 H 4.856037 0.000000 8 H 2.165591 4.758970 0.000000 9 H 3.412499 2.446720 2.485713 0.000000 10 C 4.298811 1.113531 4.676682 2.730489 0.000000 11 C 3.774369 3.992158 5.375596 4.674131 2.907357 12 H 2.153474 5.562332 4.308376 4.978426 4.669620 13 H 1.089033 5.924881 2.494053 4.311504 5.387745 14 H 4.286060 4.357529 5.839682 5.087429 3.246640 15 H 4.844595 1.810423 5.290227 3.378368 1.116666 16 H 4.001389 5.006608 5.869593 5.526548 3.953949 17 S 5.147992 3.569353 6.389053 5.095979 2.687473 18 O 4.938965 1.995366 5.615452 3.857898 1.427502 19 O 6.220760 4.211109 7.452671 5.997977 3.353204 11 12 13 14 15 11 C 0.000000 12 H 2.695866 0.000000 13 H 4.643864 2.477979 0.000000 14 H 1.109936 3.187393 5.122258 0.000000 15 H 3.053235 5.039799 5.915727 2.995910 0.000000 16 H 1.108971 2.377256 4.684113 1.760552 4.159637 17 S 1.855771 4.349622 6.099637 2.449263 2.943180 18 O 2.744621 4.871695 5.990341 3.325281 2.089897 19 O 2.612155 5.292905 7.176094 2.586834 3.115210 16 17 18 19 16 H 0.000000 17 S 2.420061 0.000000 18 O 3.609515 1.679828 0.000000 19 O 3.165269 1.461336 2.576011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.170452 0.460927 0.079534 2 6 0 2.061613 1.289142 -0.093751 3 6 0 0.780765 0.730981 -0.214272 4 6 0 0.605888 -0.661708 -0.157124 5 6 0 1.729696 -1.489864 0.039537 6 6 0 3.001507 -0.932005 0.151717 7 1 0 -0.239662 2.675612 -0.095303 8 1 0 4.165653 0.894031 0.163490 9 1 0 2.187553 2.369684 -0.133724 10 6 0 -0.425277 1.611466 -0.365658 11 6 0 -0.726189 -1.280016 -0.326853 12 1 0 1.603407 -2.568989 0.096496 13 1 0 3.865688 -1.578228 0.298621 14 1 0 -0.963218 -1.417802 -1.402396 15 1 0 -0.841724 1.575644 -1.401145 16 1 0 -0.758546 -2.299907 0.107420 17 16 0 -2.099975 -0.318132 0.467738 18 8 0 -1.425528 1.216737 0.573198 19 8 0 -3.150758 -0.333422 -0.547704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4208275 0.6873529 0.5656851 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 340.9418603605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002925 -0.000980 -0.000915 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.786713711204E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001435901 0.002252335 0.000027197 2 6 -0.001409612 0.000994995 0.000055755 3 6 0.001550918 -0.000351063 -0.000008199 4 6 -0.004399368 -0.001467078 0.000302130 5 6 0.001407395 -0.001177668 -0.000168433 6 6 0.001931726 -0.002839444 0.000188641 7 1 -0.001560103 0.001750565 -0.000397897 8 1 -0.000164879 0.000381430 0.000069559 9 1 -0.000072508 -0.000386030 -0.000049522 10 6 0.002872591 -0.002566699 -0.005583827 11 6 0.004123555 0.003896160 0.004293646 12 1 -0.000182952 -0.000012633 -0.000095238 13 1 0.000089874 -0.000477937 -0.000142092 14 1 0.000522812 -0.000540308 -0.000360041 15 1 -0.001026265 -0.000916918 0.003805278 16 1 0.001401021 0.000152246 -0.000859392 17 16 -0.005457654 -0.001834451 -0.000926587 18 8 0.000355186 0.002263503 0.001446503 19 8 0.001454164 0.000878995 -0.001597481 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583827 RMS 0.001960043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004415686 RMS 0.001024219 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -8.53D-04 DEPred=-7.21D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 4.2040D+00 9.1118D-01 Trust test= 1.18D+00 RLast= 3.04D-01 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 0 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.01141 0.01364 0.01553 0.02023 Eigenvalues --- 0.02083 0.02152 0.02215 0.02278 0.02320 Eigenvalues --- 0.02893 0.03301 0.04565 0.06150 0.06440 Eigenvalues --- 0.06830 0.08937 0.10634 0.11093 0.11528 Eigenvalues --- 0.12175 0.12993 0.15235 0.15994 0.16037 Eigenvalues --- 0.16048 0.17088 0.21052 0.21976 0.22452 Eigenvalues --- 0.23735 0.24962 0.26816 0.29918 0.33425 Eigenvalues --- 0.33651 0.33688 0.33831 0.34014 0.35642 Eigenvalues --- 0.37184 0.37318 0.40728 0.41384 0.42756 Eigenvalues --- 0.45952 0.47575 0.49311 0.54114 0.58170 Eigenvalues --- 0.85174 RFO step: Lambda=-3.71568859D-04 EMin= 4.37954806D-03 Quartic linear search produced a step of 0.43540. Iteration 1 RMS(Cart)= 0.01214686 RMS(Int)= 0.00017092 Iteration 2 RMS(Cart)= 0.00011503 RMS(Int)= 0.00014052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 -0.00074 -0.00083 -0.00038 -0.00119 2.63461 R2 2.65506 -0.00397 -0.00386 -0.00643 -0.01026 2.64480 R3 2.05716 -0.00026 -0.00028 0.00004 -0.00024 2.05692 R4 2.65010 0.00031 -0.00036 0.00107 0.00070 2.65080 R5 2.05714 0.00029 0.00022 0.00133 0.00154 2.05868 R6 2.65466 0.00098 0.00290 0.00338 0.00630 2.66096 R7 2.83630 0.00032 0.00327 0.00065 0.00387 2.84016 R8 2.66409 -0.00084 -0.00095 -0.00312 -0.00408 2.66000 R9 2.79369 0.00389 0.00578 0.00758 0.01345 2.80714 R10 2.63296 0.00026 -0.00018 0.00118 0.00102 2.63398 R11 2.05599 0.00008 0.00024 0.00035 0.00059 2.05658 R12 2.05797 -0.00008 -0.00010 0.00054 0.00043 2.05841 R13 2.10427 -0.00230 -0.00333 -0.00586 -0.00919 2.09508 R14 2.11019 -0.00403 -0.00442 -0.01251 -0.01693 2.09326 R15 2.69759 0.00201 0.00494 0.00692 0.01174 2.70932 R16 2.09748 0.00029 -0.00149 0.00382 0.00233 2.09981 R17 2.09565 -0.00101 -0.00080 -0.00288 -0.00368 2.09197 R18 3.50690 -0.00442 -0.00379 -0.01923 -0.02293 3.48397 R19 3.17442 -0.00054 -0.00037 -0.00533 -0.00576 3.16865 R20 2.76152 0.00232 0.00252 0.00557 0.00810 2.76962 A1 2.09379 0.00002 0.00054 -0.00150 -0.00094 2.09285 A2 2.09452 0.00033 0.00072 0.00282 0.00353 2.09806 A3 2.09486 -0.00035 -0.00127 -0.00132 -0.00259 2.09227 A4 2.09489 0.00067 0.00002 0.00458 0.00455 2.09944 A5 2.09669 -0.00061 -0.00021 -0.00328 -0.00348 2.09321 A6 2.09160 -0.00007 0.00020 -0.00129 -0.00107 2.09053 A7 2.09993 -0.00084 -0.00082 -0.00506 -0.00589 2.09404 A8 2.10493 0.00017 0.00683 -0.00953 -0.00258 2.10235 A9 2.07791 0.00067 -0.00617 0.01478 0.00814 2.08605 A10 2.08153 -0.00081 -0.00025 -0.00019 -0.00042 2.08111 A11 2.12015 -0.00136 -0.00578 -0.00332 -0.00930 2.11085 A12 2.08128 0.00217 0.00602 0.00335 0.00953 2.09081 A13 2.09864 0.00049 -0.00061 0.00232 0.00167 2.10031 A14 2.09143 -0.00009 0.00062 -0.00098 -0.00033 2.09109 A15 2.09309 -0.00040 0.00000 -0.00136 -0.00134 2.09175 A16 2.09737 0.00047 0.00122 -0.00010 0.00112 2.09849 A17 2.09417 -0.00073 -0.00193 -0.00282 -0.00476 2.08941 A18 2.09164 0.00026 0.00071 0.00294 0.00364 2.09528 A19 1.98470 -0.00054 0.00220 -0.01126 -0.00886 1.97585 A20 1.95453 0.00067 0.00265 0.00512 0.00786 1.96239 A21 1.91186 -0.00074 -0.01092 0.00979 -0.00178 1.91009 A22 1.89438 0.00013 -0.00138 0.00526 0.00384 1.89821 A23 1.79402 0.00074 0.00518 -0.00159 0.00383 1.79784 A24 1.91738 -0.00028 0.00253 -0.00816 -0.00546 1.91193 A25 1.93434 -0.00052 -0.00158 -0.01350 -0.01513 1.91922 A26 1.94548 0.00111 0.00547 0.00721 0.01271 1.95819 A27 1.98350 0.00034 -0.00225 0.00825 0.00582 1.98932 A28 1.83285 0.00000 0.00039 0.00027 0.00071 1.83356 A29 1.89775 -0.00028 -0.00241 -0.00411 -0.00657 1.89118 A30 1.86232 -0.00070 0.00059 0.00162 0.00216 1.86448 A31 1.77548 0.00125 -0.00199 0.00756 0.00508 1.78055 A32 1.80221 0.00010 0.00026 0.00229 0.00248 1.80469 A33 1.91972 -0.00067 -0.00903 -0.00873 -0.01760 1.90212 A34 2.08598 -0.00047 -0.01359 0.01648 0.00222 2.08820 D1 -0.01525 0.00003 -0.00136 0.00271 0.00132 -0.01393 D2 3.12413 0.00009 -0.00414 0.00539 0.00120 3.12533 D3 3.13137 -0.00001 0.00020 0.00091 0.00111 3.13247 D4 -0.01244 0.00005 -0.00258 0.00360 0.00099 -0.01145 D5 0.00929 -0.00003 -0.00223 0.00244 0.00022 0.00951 D6 -3.12918 -0.00011 -0.00049 -0.00604 -0.00651 -3.13569 D7 -3.13733 0.00001 -0.00378 0.00425 0.00045 -3.13688 D8 0.00739 -0.00007 -0.00204 -0.00423 -0.00628 0.00111 D9 0.00359 0.00008 0.00613 -0.00497 0.00115 0.00474 D10 3.11393 0.00008 -0.01114 0.00211 -0.00917 3.10477 D11 -3.13580 0.00002 0.00890 -0.00765 0.00127 -3.13452 D12 -0.02545 0.00002 -0.00837 -0.00056 -0.00904 -0.03449 D13 0.01390 -0.00019 -0.00723 0.00207 -0.00512 0.00878 D14 -3.10501 -0.00018 -0.00726 0.01034 0.00307 -3.10194 D15 -3.09693 -0.00018 0.00984 -0.00448 0.00529 -3.09164 D16 0.06735 -0.00017 0.00981 0.00379 0.01348 0.08083 D17 -0.27592 -0.00027 0.03713 -0.05011 -0.01301 -0.28893 D18 1.87950 0.00003 0.03907 -0.04773 -0.00854 1.87096 D19 -2.27190 -0.00039 0.03641 -0.04780 -0.01144 -2.28334 D20 2.83481 -0.00030 0.02005 -0.04346 -0.02353 2.81128 D21 -1.29295 0.00000 0.02198 -0.04107 -0.01906 -1.31201 D22 0.83884 -0.00042 0.01933 -0.04115 -0.02196 0.81688 D23 -0.01986 0.00018 0.00362 0.00306 0.00665 -0.01321 D24 3.12958 0.00014 0.00254 0.00507 0.00762 3.13720 D25 3.09956 0.00013 0.00350 -0.00511 -0.00169 3.09787 D26 -0.03419 0.00009 0.00242 -0.00310 -0.00072 -0.03491 D27 1.47602 -0.00048 -0.02434 0.00514 -0.01919 1.45683 D28 -2.77244 -0.00012 -0.02145 0.00145 -0.02007 -2.79250 D29 -0.66723 0.00004 -0.01823 0.01482 -0.00332 -0.67055 D30 -1.64289 -0.00044 -0.02430 0.01345 -0.01082 -1.65372 D31 0.39183 -0.00007 -0.02141 0.00976 -0.01170 0.38013 D32 2.49704 0.00008 -0.01819 0.02313 0.00504 2.50208 D33 0.00838 -0.00006 0.00110 -0.00535 -0.00425 0.00413 D34 -3.13633 0.00001 -0.00064 0.00311 0.00249 -3.13385 D35 -3.14107 -0.00002 0.00218 -0.00736 -0.00521 3.13691 D36 -0.00260 0.00005 0.00044 0.00109 0.00153 -0.00107 D37 -1.10017 -0.00028 -0.04193 0.05061 0.00882 -1.09135 D38 3.06748 0.00030 -0.04216 0.05990 0.01787 3.08535 D39 1.05368 -0.00011 -0.04423 0.05813 0.01387 1.06755 D40 0.38086 -0.00031 -0.00141 -0.00324 -0.00477 0.37610 D41 2.37154 -0.00057 -0.01180 -0.00925 -0.02118 2.35036 D42 -1.78237 0.00034 0.00412 0.01159 0.01569 -1.76668 D43 0.20830 0.00009 -0.00627 0.00558 -0.00072 0.20759 D44 2.53224 0.00082 0.00450 0.01241 0.01688 2.54912 D45 -1.76027 0.00056 -0.00589 0.00639 0.00047 -1.75980 D46 0.47647 0.00070 0.02960 -0.02356 0.00573 0.48221 D47 -1.42511 0.00025 0.03343 -0.02656 0.00675 -1.41835 Item Value Threshold Converged? Maximum Force 0.004416 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.042450 0.001800 NO RMS Displacement 0.012125 0.001200 NO Predicted change in Energy=-2.738815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.458225 -1.775924 0.113881 2 6 0 -4.068422 -1.723647 0.016691 3 6 0 -3.409344 -0.486784 -0.042203 4 6 0 -4.151702 0.708918 0.002581 5 6 0 -5.553143 0.644230 0.117263 6 6 0 -6.199033 -0.589813 0.169804 7 1 0 -1.420778 -1.374648 0.199744 8 1 0 -5.968912 -2.736445 0.150940 9 1 0 -3.490383 -2.646623 -0.011543 10 6 0 -1.908749 -0.425145 -0.099379 11 6 0 -3.480371 2.029373 -0.108556 12 1 0 -6.135712 1.562615 0.156829 13 1 0 -7.284327 -0.634404 0.251288 14 1 0 -3.314798 2.281976 -1.177892 15 1 0 -1.535472 -0.132732 -1.100466 16 1 0 -4.106837 2.851680 0.287496 17 16 0 -1.860904 2.122679 0.767578 18 8 0 -1.431714 0.505741 0.881142 19 8 0 -0.985389 2.781085 -0.206085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394178 0.000000 3 C 2.425729 1.402742 0.000000 4 C 2.809597 2.434032 1.408121 0.000000 5 C 2.422018 2.796669 2.429094 1.407612 0.000000 6 C 1.399565 2.418373 2.799630 2.430274 1.393843 7 H 4.058248 2.676813 2.191172 3.440649 4.599903 8 H 1.088474 2.157695 3.413162 3.898050 3.406313 9 H 2.155516 1.089408 2.161576 3.420117 3.886037 10 C 3.803796 2.522651 1.502948 2.515419 3.804222 11 C 4.294377 3.800875 2.518034 1.485475 2.503197 12 H 3.406858 3.884952 3.416539 2.165384 1.088294 13 H 2.157915 3.403459 3.888884 3.417558 2.156355 14 H 4.767547 4.247351 2.994120 2.137389 3.061016 15 H 4.422976 3.192943 2.180979 2.961376 4.269451 16 H 4.824014 4.583496 3.426447 2.162086 2.644544 17 S 5.344824 4.497910 3.140495 2.798517 4.030056 18 O 4.691212 3.559449 2.397643 2.865569 4.193908 19 O 6.393354 5.463272 4.072024 3.789849 5.053224 6 7 8 9 10 6 C 0.000000 7 H 4.842374 0.000000 8 H 2.159014 4.747884 0.000000 9 H 3.405897 2.438407 2.485473 0.000000 10 C 4.301873 1.108669 4.678643 2.728415 0.000000 11 C 3.785332 3.990530 5.382676 4.677013 2.914573 12 H 2.153399 5.555174 4.302299 4.974314 4.678039 13 H 1.089261 5.910315 2.481726 4.302571 5.391066 14 H 4.287454 4.342360 5.830494 5.067769 3.235532 15 H 4.855030 1.801682 5.291572 3.365573 1.107708 16 H 4.029269 5.008439 5.891784 5.540828 3.964700 17 S 5.151147 3.570356 6.392735 5.099851 2.691712 18 O 4.943032 2.000071 5.624156 3.869419 1.433713 19 O 6.219833 4.198140 7.443528 5.981042 3.338247 11 12 13 14 15 11 C 0.000000 12 H 2.709082 0.000000 13 H 4.657818 2.480953 0.000000 14 H 1.111171 3.202579 5.128838 0.000000 15 H 3.072657 5.061344 5.926909 3.000469 0.000000 16 H 1.107025 2.407301 4.717047 1.760468 4.176730 17 S 1.843635 4.354385 6.105864 2.433935 2.946587 18 O 2.738239 4.875368 5.995808 3.307663 2.084511 19 O 2.607588 5.304922 7.179928 2.572871 3.097231 16 17 18 19 16 H 0.000000 17 S 2.409593 0.000000 18 O 3.607233 1.676780 0.000000 19 O 3.161019 1.465621 2.560949 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171098 0.463444 0.073637 2 6 0 2.059619 1.287091 -0.099430 3 6 0 0.777389 0.730088 -0.214835 4 6 0 0.608437 -0.666368 -0.150254 5 6 0 1.735809 -1.487211 0.041116 6 6 0 3.006330 -0.924321 0.149417 7 1 0 -0.232782 2.668790 -0.065745 8 1 0 4.166420 0.896532 0.154533 9 1 0 2.185796 2.368280 -0.143226 10 6 0 -0.428458 1.616313 -0.354100 11 6 0 -0.732715 -1.282134 -0.319897 12 1 0 1.615429 -2.567405 0.096548 13 1 0 3.876335 -1.564445 0.290207 14 1 0 -0.962882 -1.398249 -1.400749 15 1 0 -0.849059 1.599979 -1.378719 16 1 0 -0.777778 -2.307298 0.095451 17 16 0 -2.100332 -0.327421 0.465684 18 8 0 -1.432810 1.206260 0.583271 19 8 0 -3.142341 -0.316118 -0.564916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4236809 0.6868502 0.5657196 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 340.9543969608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001980 0.000085 -0.000396 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789050238933E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508796 -0.000663062 -0.000021172 2 6 0.001463052 0.000739672 -0.000191077 3 6 0.000056359 0.000562052 0.001016961 4 6 0.000161055 0.000365220 -0.000072490 5 6 0.001436036 0.000805200 -0.000063448 6 6 -0.000779867 -0.000037771 -0.000152157 7 1 0.000113589 0.000265912 0.000480061 8 1 0.000189265 -0.000189233 0.000031760 9 1 -0.000056354 -0.000140307 -0.000061847 10 6 -0.000212639 0.000812304 -0.000700086 11 6 0.000311971 -0.000681234 0.001468823 12 1 -0.000109295 -0.000013045 0.000052299 13 1 -0.000100746 0.000289923 0.000104986 14 1 -0.000116359 0.000010830 -0.000693530 15 1 -0.000139399 0.000178286 0.000120489 16 1 0.000065850 -0.000388668 -0.000472268 17 16 -0.000164891 -0.000265511 -0.001304572 18 8 -0.000978267 -0.002040017 0.000196438 19 8 -0.000630563 0.000389448 0.000260830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040017 RMS 0.000610562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563184 RMS 0.000398933 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 DE= -2.34D-04 DEPred=-2.74D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 4.2040D+00 2.6974D-01 Trust test= 8.53D-01 RLast= 8.99D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01153 0.01355 0.01569 0.02023 Eigenvalues --- 0.02088 0.02153 0.02217 0.02279 0.02320 Eigenvalues --- 0.02923 0.03436 0.04454 0.06257 0.06448 Eigenvalues --- 0.06873 0.08949 0.10633 0.10970 0.11557 Eigenvalues --- 0.12183 0.12980 0.15697 0.15994 0.16036 Eigenvalues --- 0.16123 0.17036 0.20448 0.22003 0.22419 Eigenvalues --- 0.23619 0.24731 0.27432 0.29870 0.33462 Eigenvalues --- 0.33645 0.33689 0.33846 0.33980 0.35742 Eigenvalues --- 0.37149 0.37407 0.40513 0.42638 0.42865 Eigenvalues --- 0.45672 0.47413 0.49259 0.54553 0.62449 Eigenvalues --- 0.85173 RFO step: Lambda=-1.00412115D-04 EMin= 4.00054487D-03 Quartic linear search produced a step of -0.12288. Iteration 1 RMS(Cart)= 0.01340206 RMS(Int)= 0.00019543 Iteration 2 RMS(Cart)= 0.00021671 RMS(Int)= 0.00006766 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 0.00078 0.00015 0.00155 0.00170 2.63632 R2 2.64480 0.00083 0.00126 -0.00074 0.00055 2.64534 R3 2.05692 0.00008 0.00003 0.00011 0.00014 2.05706 R4 2.65080 -0.00070 -0.00009 -0.00178 -0.00188 2.64892 R5 2.05868 0.00009 -0.00019 0.00029 0.00010 2.05879 R6 2.66096 -0.00075 -0.00077 0.00060 -0.00019 2.66077 R7 2.84016 -0.00099 -0.00047 -0.00179 -0.00230 2.83786 R8 2.66000 -0.00092 0.00050 -0.00276 -0.00226 2.65774 R9 2.80714 -0.00156 -0.00165 0.00085 -0.00077 2.80637 R10 2.63398 0.00059 -0.00013 0.00188 0.00177 2.63575 R11 2.05658 0.00005 -0.00007 -0.00013 -0.00020 2.05637 R12 2.05841 0.00010 -0.00005 0.00022 0.00017 2.05858 R13 2.09508 -0.00005 0.00113 -0.00227 -0.00115 2.09394 R14 2.09326 -0.00011 0.00208 -0.00295 -0.00087 2.09239 R15 2.70932 -0.00149 -0.00144 0.00049 -0.00102 2.70830 R16 2.09981 0.00065 -0.00029 0.00220 0.00192 2.10173 R17 2.09197 -0.00049 0.00045 -0.00082 -0.00037 2.09161 R18 3.48397 -0.00116 0.00282 -0.00420 -0.00132 3.48265 R19 3.16865 0.00042 0.00071 -0.00151 -0.00082 3.16784 R20 2.76962 -0.00038 -0.00100 0.00092 -0.00008 2.76954 A1 2.09285 -0.00034 0.00012 -0.00044 -0.00032 2.09253 A2 2.09806 -0.00009 -0.00043 -0.00026 -0.00070 2.09736 A3 2.09227 0.00043 0.00032 0.00069 0.00101 2.09328 A4 2.09944 -0.00003 -0.00056 -0.00015 -0.00074 2.09870 A5 2.09321 -0.00011 0.00043 -0.00067 -0.00023 2.09298 A6 2.09053 0.00014 0.00013 0.00082 0.00097 2.09150 A7 2.09404 0.00028 0.00072 0.00031 0.00108 2.09512 A8 2.10235 -0.00050 0.00032 0.00478 0.00524 2.10759 A9 2.08605 0.00023 -0.00100 -0.00501 -0.00619 2.07986 A10 2.08111 0.00037 0.00005 0.00046 0.00052 2.08163 A11 2.11085 0.00008 0.00114 -0.00565 -0.00461 2.10624 A12 2.09081 -0.00044 -0.00117 0.00513 0.00406 2.09487 A13 2.10031 0.00007 -0.00021 -0.00027 -0.00050 2.09981 A14 2.09109 0.00007 0.00004 0.00095 0.00100 2.09210 A15 2.09175 -0.00014 0.00016 -0.00068 -0.00051 2.09124 A16 2.09849 -0.00035 -0.00014 0.00008 -0.00005 2.09844 A17 2.08941 0.00048 0.00058 0.00045 0.00103 2.09045 A18 2.09528 -0.00013 -0.00045 -0.00053 -0.00098 2.09429 A19 1.97585 0.00014 0.00109 0.00250 0.00363 1.97948 A20 1.96239 0.00012 -0.00097 0.00539 0.00446 1.96685 A21 1.91009 -0.00024 0.00022 -0.01536 -0.01543 1.89466 A22 1.89821 0.00019 -0.00047 0.00239 0.00188 1.90009 A23 1.79784 -0.00049 -0.00047 -0.00042 -0.00076 1.79708 A24 1.91193 0.00024 0.00067 0.00513 0.00586 1.91779 A25 1.91922 -0.00004 0.00186 -0.00266 -0.00080 1.91842 A26 1.95819 -0.00019 -0.00156 0.00221 0.00069 1.95888 A27 1.98932 -0.00017 -0.00072 -0.00230 -0.00307 1.98625 A28 1.83356 -0.00010 -0.00009 -0.00051 -0.00062 1.83295 A29 1.89118 0.00024 0.00081 -0.00020 0.00062 1.89180 A30 1.86448 0.00029 -0.00027 0.00368 0.00346 1.86794 A31 1.78055 0.00009 -0.00062 -0.00481 -0.00563 1.77493 A32 1.80469 -0.00031 -0.00030 -0.00223 -0.00255 1.80214 A33 1.90212 0.00055 0.00216 0.00742 0.00963 1.91175 A34 2.08820 -0.00048 -0.00027 -0.01204 -0.01269 2.07551 D1 -0.01393 0.00003 -0.00016 0.00086 0.00069 -0.01324 D2 3.12533 0.00003 -0.00015 0.00115 0.00101 3.12633 D3 3.13247 0.00005 -0.00014 0.00153 0.00139 3.13386 D4 -0.01145 0.00005 -0.00012 0.00182 0.00170 -0.00975 D5 0.00951 0.00002 -0.00003 0.00063 0.00060 0.01011 D6 -3.13569 0.00005 0.00080 0.00062 0.00142 -3.13427 D7 -3.13688 0.00000 -0.00006 -0.00003 -0.00010 -3.13698 D8 0.00111 0.00003 0.00077 -0.00005 0.00073 0.00183 D9 0.00474 -0.00009 -0.00014 -0.00226 -0.00239 0.00235 D10 3.10477 0.00007 0.00113 -0.00003 0.00110 3.10586 D11 -3.13452 -0.00010 -0.00016 -0.00255 -0.00270 -3.13722 D12 -0.03449 0.00007 0.00111 -0.00032 0.00079 -0.03371 D13 0.00878 0.00011 0.00063 0.00217 0.00279 0.01156 D14 -3.10194 0.00018 -0.00038 0.00458 0.00416 -3.09778 D15 -3.09164 -0.00003 -0.00065 -0.00027 -0.00092 -3.09256 D16 0.08083 0.00003 -0.00166 0.00213 0.00046 0.08129 D17 -0.28893 -0.00034 0.00160 0.01389 0.01543 -0.27351 D18 1.87096 0.00012 0.00105 0.02331 0.02440 1.89536 D19 -2.28334 0.00033 0.00141 0.02263 0.02395 -2.25939 D20 2.81128 -0.00018 0.00289 0.01624 0.01905 2.83033 D21 -1.31201 0.00028 0.00234 0.02566 0.02803 -1.28399 D22 0.81688 0.00049 0.00270 0.02498 0.02757 0.84445 D23 -0.01321 -0.00007 -0.00082 -0.00069 -0.00150 -0.01471 D24 3.13720 -0.00005 -0.00094 -0.00010 -0.00104 3.13616 D25 3.09787 -0.00012 0.00021 -0.00326 -0.00303 3.09484 D26 -0.03491 -0.00010 0.00009 -0.00268 -0.00257 -0.03748 D27 1.45683 0.00009 0.00236 -0.01811 -0.01575 1.44108 D28 -2.79250 -0.00018 0.00247 -0.01909 -0.01660 -2.80911 D29 -0.67055 -0.00007 0.00041 -0.01423 -0.01379 -0.68435 D30 -1.65372 0.00014 0.00133 -0.01561 -0.01430 -1.66801 D31 0.38013 -0.00013 0.00144 -0.01659 -0.01515 0.36498 D32 2.50208 -0.00002 -0.00062 -0.01173 -0.01234 2.48974 D33 0.00413 0.00000 0.00052 -0.00072 -0.00019 0.00395 D34 -3.13385 -0.00004 -0.00031 -0.00070 -0.00101 -3.13486 D35 3.13691 -0.00002 0.00064 -0.00129 -0.00064 3.13627 D36 -0.00107 -0.00005 -0.00019 -0.00128 -0.00147 -0.00254 D37 -1.09135 -0.00025 -0.00108 -0.04481 -0.04580 -1.13714 D38 3.08535 -0.00003 -0.00220 -0.04014 -0.04232 3.04304 D39 1.06755 -0.00010 -0.00170 -0.04484 -0.04659 1.02096 D40 0.37610 -0.00006 0.00059 -0.00208 -0.00153 0.37457 D41 2.35036 0.00047 0.00260 0.00350 0.00607 2.35643 D42 -1.76668 -0.00006 -0.00193 0.00306 0.00114 -1.76554 D43 0.20759 0.00046 0.00009 0.00865 0.00874 0.21632 D44 2.54912 -0.00020 -0.00207 0.00196 -0.00013 2.54899 D45 -1.75980 0.00032 -0.00006 0.00755 0.00747 -1.75233 D46 0.48221 0.00032 -0.00070 0.03118 0.03033 0.51254 D47 -1.41835 0.00043 -0.00083 0.03322 0.03236 -1.38599 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.067294 0.001800 NO RMS Displacement 0.013506 0.001200 NO Predicted change in Energy=-5.505372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.458286 -1.776659 0.117402 2 6 0 -4.067818 -1.724072 0.017016 3 6 0 -3.410448 -0.487455 -0.042496 4 6 0 -4.152653 0.708241 0.001790 5 6 0 -5.552640 0.644548 0.120041 6 6 0 -6.198986 -0.590215 0.174904 7 1 0 -1.413994 -1.366137 0.175758 8 1 0 -5.968015 -2.737703 0.156275 9 1 0 -3.489904 -2.647121 -0.013393 10 6 0 -1.911675 -0.416661 -0.104621 11 6 0 -3.475945 2.024915 -0.115958 12 1 0 -6.135426 1.562639 0.160273 13 1 0 -7.284130 -0.633555 0.260185 14 1 0 -3.298629 2.265310 -1.187278 15 1 0 -1.539920 -0.097122 -1.097441 16 1 0 -4.103403 2.853787 0.263968 17 16 0 -1.865051 2.115587 0.774673 18 8 0 -1.455996 0.494983 0.902971 19 8 0 -0.981294 2.768821 -0.194956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395078 0.000000 3 C 2.425130 1.401748 0.000000 4 C 2.809408 2.433840 1.408020 0.000000 5 C 2.423047 2.797440 2.428340 1.406415 0.000000 6 C 1.399854 2.419181 2.798887 2.429699 1.394781 7 H 4.065493 2.682554 2.192155 3.439995 4.601560 8 H 1.088549 2.158145 3.412371 3.897940 3.407854 9 H 2.156232 1.089463 2.161322 3.420222 3.886871 10 C 3.804910 2.524495 1.501730 2.509724 3.799114 11 C 4.293728 3.797749 2.514297 1.485068 2.504750 12 H 3.407531 3.885614 3.416066 2.164833 1.088186 13 H 2.158884 3.404852 3.888235 3.416626 2.156674 14 H 4.764853 4.237587 2.983412 2.137219 3.068635 15 H 4.432864 3.206127 2.182692 2.946743 4.258434 16 H 4.826823 4.584653 3.426077 2.162066 2.646080 17 S 5.337876 4.491013 3.135577 2.794833 4.023780 18 O 4.668597 3.539878 2.383060 2.851239 4.173468 19 O 6.387677 5.455057 4.065386 3.787112 5.050640 6 7 8 9 10 6 C 0.000000 7 H 4.847495 0.000000 8 H 2.159953 4.756121 0.000000 9 H 3.406676 2.446651 2.485564 0.000000 10 C 4.299918 1.108063 4.680727 2.733876 0.000000 11 C 3.786616 3.979444 5.382105 4.673182 2.899718 12 H 2.153842 5.556068 4.303601 4.975040 4.672031 13 H 1.089352 5.916274 2.484028 4.304119 5.389193 14 H 4.292044 4.312439 5.827598 5.054361 3.207609 15 H 4.854781 1.802024 5.305893 3.388228 1.107247 16 H 4.032437 5.004844 5.895179 5.541958 3.954158 17 S 5.144325 3.561538 6.385229 5.093582 2.680972 18 O 4.919725 1.998592 5.600547 3.853481 1.433171 19 O 6.216448 4.174031 7.437241 5.971475 3.319799 11 12 13 14 15 11 C 0.000000 12 H 2.713456 0.000000 13 H 4.659530 2.480478 0.000000 14 H 1.112186 3.218239 5.136418 0.000000 15 H 3.035546 5.045327 5.926791 2.946560 0.000000 16 H 1.106832 2.409758 4.720020 1.760705 4.139172 17 S 1.842939 4.349637 6.098269 2.434505 2.916607 18 O 2.731136 4.856805 5.971090 3.301287 2.087889 19 O 2.604404 5.305293 7.176981 2.570655 3.056169 16 17 18 19 16 H 0.000000 17 S 2.411634 0.000000 18 O 3.602922 1.676348 0.000000 19 O 3.156801 1.465579 2.569265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167619 0.465269 0.075442 2 6 0 2.055182 1.288146 -0.102331 3 6 0 0.774938 0.729315 -0.218859 4 6 0 0.606784 -0.667118 -0.153903 5 6 0 1.732610 -1.486861 0.042419 6 6 0 3.003346 -0.922710 0.153666 7 1 0 -0.247257 2.664676 -0.096219 8 1 0 4.162067 0.900128 0.158574 9 1 0 2.180928 2.369322 -0.148977 10 6 0 -0.435410 1.606228 -0.364715 11 6 0 -0.735306 -1.277743 -0.330987 12 1 0 1.613228 -2.566986 0.099223 13 1 0 3.872570 -1.562952 0.299369 14 1 0 -0.965995 -1.377978 -1.414358 15 1 0 -0.871349 1.566880 -1.381772 16 1 0 -0.782459 -2.308729 0.068915 17 16 0 -2.096629 -0.326352 0.467811 18 8 0 -1.413024 1.198499 0.600691 19 8 0 -3.141257 -0.307234 -0.559957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4295923 0.6884612 0.5678950 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 341.2006212098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 -0.000444 0.000114 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789348735108E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393653 -0.000130434 0.000073855 2 6 0.000793724 0.000310144 -0.000059826 3 6 -0.000585644 -0.000259064 -0.000414679 4 6 0.000029082 0.000661349 -0.000139873 5 6 0.000627114 0.000352020 0.000008064 6 6 -0.000277962 -0.000150029 -0.000083669 7 1 0.000061801 -0.000232748 0.000175451 8 1 0.000173480 -0.000051846 -0.000005702 9 1 -0.000069794 -0.000076922 -0.000018372 10 6 -0.000009593 -0.000545141 0.000168643 11 6 -0.000254007 -0.000205001 0.000791709 12 1 -0.000126972 0.000022662 0.000056224 13 1 0.000015205 0.000206550 0.000043860 14 1 -0.000178980 0.000022816 -0.000254042 15 1 -0.000059578 0.000045130 0.000078166 16 1 0.000178494 -0.000324099 -0.000376936 17 16 -0.000574145 0.000883088 0.000071763 18 8 0.000857570 -0.000470486 -0.000217277 19 8 -0.000206142 -0.000057991 0.000102641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883088 RMS 0.000334828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977694 RMS 0.000199885 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -2.98D-05 DEPred=-5.51D-05 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.2040D+00 3.5055D-01 Trust test= 5.42D-01 RLast= 1.17D-01 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00616 0.01125 0.01470 0.01613 0.02022 Eigenvalues --- 0.02087 0.02154 0.02215 0.02274 0.02321 Eigenvalues --- 0.02877 0.03524 0.04379 0.06418 0.06464 Eigenvalues --- 0.06866 0.08967 0.10554 0.10730 0.11514 Eigenvalues --- 0.12123 0.12899 0.15826 0.15994 0.16032 Eigenvalues --- 0.16311 0.16916 0.19697 0.22006 0.22511 Eigenvalues --- 0.23858 0.24693 0.27436 0.29996 0.33136 Eigenvalues --- 0.33641 0.33689 0.33773 0.33870 0.35754 Eigenvalues --- 0.37031 0.37355 0.40737 0.42597 0.42833 Eigenvalues --- 0.45810 0.47395 0.49250 0.54724 0.60256 Eigenvalues --- 0.85170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-8.55238729D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67112 0.32888 Iteration 1 RMS(Cart)= 0.00598743 RMS(Int)= 0.00003210 Iteration 2 RMS(Cart)= 0.00003634 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63632 0.00039 -0.00056 0.00081 0.00025 2.63657 R2 2.64534 0.00027 -0.00018 0.00027 0.00009 2.64543 R3 2.05706 -0.00004 -0.00005 -0.00011 -0.00016 2.05690 R4 2.64892 -0.00040 0.00062 -0.00071 -0.00009 2.64883 R5 2.05879 0.00003 -0.00003 0.00016 0.00012 2.05891 R6 2.66077 0.00029 0.00006 -0.00013 -0.00007 2.66070 R7 2.83786 0.00025 0.00076 0.00024 0.00101 2.83886 R8 2.65774 -0.00041 0.00074 -0.00088 -0.00014 2.65760 R9 2.80637 -0.00072 0.00025 -0.00149 -0.00124 2.80513 R10 2.63575 0.00019 -0.00058 0.00057 -0.00001 2.63574 R11 2.05637 0.00009 0.00007 0.00020 0.00027 2.05664 R12 2.05858 -0.00002 -0.00006 -0.00005 -0.00010 2.05847 R13 2.09394 0.00027 0.00038 0.00041 0.00079 2.09472 R14 2.09239 -0.00008 0.00029 -0.00054 -0.00026 2.09214 R15 2.70830 0.00029 0.00034 -0.00026 0.00009 2.70839 R16 2.10173 0.00022 -0.00063 0.00136 0.00073 2.10246 R17 2.09161 -0.00047 0.00012 -0.00095 -0.00083 2.09078 R18 3.48265 -0.00017 0.00043 -0.00136 -0.00094 3.48171 R19 3.16784 0.00098 0.00027 0.00150 0.00177 3.16961 R20 2.76954 -0.00022 0.00003 -0.00044 -0.00041 2.76913 A1 2.09253 -0.00005 0.00010 -0.00029 -0.00019 2.09235 A2 2.09736 -0.00016 0.00023 -0.00086 -0.00063 2.09673 A3 2.09328 0.00021 -0.00033 0.00114 0.00081 2.09409 A4 2.09870 -0.00008 0.00024 0.00021 0.00046 2.09916 A5 2.09298 -0.00006 0.00007 -0.00093 -0.00086 2.09212 A6 2.09150 0.00014 -0.00032 0.00072 0.00040 2.09190 A7 2.09512 0.00011 -0.00035 -0.00001 -0.00037 2.09475 A8 2.10759 -0.00012 -0.00172 -0.00142 -0.00317 2.10442 A9 2.07986 0.00001 0.00204 0.00142 0.00349 2.08335 A10 2.08163 0.00006 -0.00017 0.00015 -0.00002 2.08161 A11 2.10624 0.00032 0.00152 0.00037 0.00190 2.10814 A12 2.09487 -0.00038 -0.00133 -0.00052 -0.00187 2.09300 A13 2.09981 0.00002 0.00016 0.00030 0.00047 2.10028 A14 2.09210 0.00009 -0.00033 0.00061 0.00028 2.09238 A15 2.09124 -0.00011 0.00017 -0.00091 -0.00075 2.09049 A16 2.09844 -0.00007 0.00002 -0.00038 -0.00037 2.09807 A17 2.09045 0.00025 -0.00034 0.00133 0.00099 2.09144 A18 2.09429 -0.00018 0.00032 -0.00094 -0.00062 2.09367 A19 1.97948 0.00019 -0.00119 -0.00010 -0.00130 1.97818 A20 1.96685 -0.00021 -0.00147 0.00007 -0.00140 1.96545 A21 1.89466 -0.00005 0.00507 0.00045 0.00557 1.90022 A22 1.90009 0.00008 -0.00062 0.00182 0.00121 1.90129 A23 1.79708 0.00007 0.00025 -0.00216 -0.00192 1.79516 A24 1.91779 -0.00006 -0.00193 -0.00030 -0.00224 1.91555 A25 1.91842 -0.00016 0.00026 -0.00144 -0.00118 1.91724 A26 1.95888 -0.00006 -0.00023 0.00017 -0.00007 1.95881 A27 1.98625 0.00009 0.00101 -0.00013 0.00089 1.98714 A28 1.83295 -0.00009 0.00020 -0.00141 -0.00121 1.83174 A29 1.89180 0.00014 -0.00020 0.00126 0.00106 1.89286 A30 1.86794 0.00008 -0.00114 0.00156 0.00041 1.86835 A31 1.77493 0.00003 0.00185 0.00073 0.00261 1.77754 A32 1.80214 -0.00021 0.00084 -0.00082 0.00001 1.80215 A33 1.91175 0.00005 -0.00317 0.00163 -0.00154 1.91021 A34 2.07551 -0.00003 0.00417 0.00105 0.00528 2.08079 D1 -0.01324 0.00000 -0.00023 0.00051 0.00029 -0.01295 D2 3.12633 -0.00001 -0.00033 -0.00001 -0.00034 3.12600 D3 3.13386 0.00001 -0.00046 0.00134 0.00089 3.13475 D4 -0.00975 0.00000 -0.00056 0.00082 0.00026 -0.00949 D5 0.01011 -0.00001 -0.00020 -0.00011 -0.00031 0.00980 D6 -3.13427 0.00003 -0.00047 0.00182 0.00135 -3.13291 D7 -3.13698 -0.00002 0.00003 -0.00094 -0.00091 -3.13789 D8 0.00183 0.00002 -0.00024 0.00099 0.00075 0.00259 D9 0.00235 0.00000 0.00079 -0.00133 -0.00055 0.00180 D10 3.10586 -0.00006 -0.00036 -0.00145 -0.00181 3.10405 D11 -3.13722 0.00001 0.00089 -0.00081 0.00008 -3.13714 D12 -0.03371 -0.00006 -0.00026 -0.00093 -0.00119 -0.03490 D13 0.01156 0.00001 -0.00092 0.00173 0.00082 0.01238 D14 -3.09778 -0.00002 -0.00137 0.00165 0.00028 -3.09749 D15 -3.09256 0.00008 0.00030 0.00191 0.00221 -3.09035 D16 0.08129 0.00005 -0.00015 0.00183 0.00168 0.08297 D17 -0.27351 -0.00001 -0.00507 -0.00589 -0.01095 -0.28446 D18 1.89536 0.00009 -0.00803 -0.00346 -0.01149 1.88387 D19 -2.25939 -0.00017 -0.00788 -0.00347 -0.01133 -2.27073 D20 2.83033 -0.00007 -0.00627 -0.00604 -0.01229 2.81804 D21 -1.28399 0.00002 -0.00922 -0.00361 -0.01283 -1.29681 D22 0.84445 -0.00023 -0.00907 -0.00362 -0.01267 0.83178 D23 -0.01471 -0.00002 0.00049 -0.00133 -0.00084 -0.01555 D24 3.13616 -0.00004 0.00034 -0.00174 -0.00139 3.13476 D25 3.09484 0.00002 0.00100 -0.00123 -0.00024 3.09460 D26 -0.03748 0.00000 0.00084 -0.00164 -0.00079 -0.03827 D27 1.44108 0.00013 0.00518 0.00001 0.00519 1.44627 D28 -2.80911 -0.00012 0.00546 -0.00256 0.00290 -2.80621 D29 -0.68435 0.00000 0.00454 -0.00047 0.00407 -0.68028 D30 -1.66801 0.00009 0.00470 -0.00009 0.00462 -1.66340 D31 0.36498 -0.00016 0.00498 -0.00266 0.00233 0.36731 D32 2.48974 -0.00004 0.00406 -0.00056 0.00350 2.49324 D33 0.00395 0.00002 0.00006 0.00052 0.00058 0.00453 D34 -3.13486 -0.00002 0.00033 -0.00142 -0.00108 -3.13594 D35 3.13627 0.00004 0.00021 0.00093 0.00114 3.13741 D36 -0.00254 0.00000 0.00048 -0.00100 -0.00052 -0.00306 D37 -1.13714 0.00050 0.01506 0.00470 0.01974 -1.11740 D38 3.04304 0.00027 0.01392 0.00574 0.01966 3.06269 D39 1.02096 0.00017 0.01532 0.00489 0.02022 1.04117 D40 0.37457 0.00000 0.00050 0.00075 0.00126 0.37583 D41 2.35643 -0.00001 -0.00200 0.00250 0.00051 2.35694 D42 -1.76554 0.00004 -0.00037 0.00176 0.00139 -1.76415 D43 0.21632 0.00003 -0.00287 0.00351 0.00064 0.21696 D44 2.54899 0.00004 0.00004 0.00204 0.00208 2.55108 D45 -1.75233 0.00004 -0.00246 0.00379 0.00133 -1.75100 D46 0.51254 -0.00019 -0.00998 -0.00232 -0.01228 0.50026 D47 -1.38599 0.00001 -0.01064 -0.00228 -0.01293 -1.39892 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.031496 0.001800 NO RMS Displacement 0.005982 0.001200 NO Predicted change in Energy=-1.683087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.458246 -1.776002 0.114590 2 6 0 -4.067618 -1.723235 0.014668 3 6 0 -3.409713 -0.486863 -0.042885 4 6 0 -4.151876 0.708785 0.002262 5 6 0 -5.551801 0.645013 0.120350 6 6 0 -6.198818 -0.589479 0.173256 7 1 0 -1.417100 -1.370269 0.189836 8 1 0 -5.967263 -2.737357 0.152699 9 1 0 -3.490391 -2.646772 -0.016278 10 6 0 -1.910048 -0.421304 -0.102045 11 6 0 -3.477852 2.026273 -0.113458 12 1 0 -6.134809 1.563041 0.162582 13 1 0 -7.283879 -0.631682 0.259443 14 1 0 -3.305813 2.269748 -1.185343 15 1 0 -1.536359 -0.113789 -1.097780 16 1 0 -4.105658 2.852763 0.269785 17 16 0 -1.864564 2.118189 0.771668 18 8 0 -1.446493 0.498497 0.894549 19 8 0 -0.985913 2.776575 -0.198787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395212 0.000000 3 C 2.425524 1.401702 0.000000 4 C 2.809518 2.433511 1.407984 0.000000 5 C 2.422828 2.796885 2.428236 1.406343 0.000000 6 C 1.399902 2.419208 2.799349 2.429959 1.394775 7 H 4.062160 2.679647 2.192047 3.440443 4.600210 8 H 1.088464 2.157811 3.412336 3.897968 3.407944 9 H 2.155881 1.089527 2.161579 3.420186 3.886377 10 C 3.804188 2.522648 1.502262 2.512722 3.801164 11 C 4.293164 3.797769 2.515049 1.484410 2.502760 12 H 3.407234 3.885199 3.416207 2.165059 1.088328 13 H 2.159488 3.405252 3.888643 3.416495 2.156245 14 H 4.763495 4.238430 2.985785 2.136079 3.064157 15 H 4.428769 3.199239 2.182073 2.954259 4.264199 16 H 4.824836 4.583262 3.425668 2.161098 2.643449 17 S 5.339572 4.492553 3.136443 2.794674 4.023702 18 O 4.677162 3.546911 2.388294 2.856483 4.180240 19 O 6.389517 5.458091 4.068063 3.786753 5.049033 6 7 8 9 10 6 C 0.000000 7 H 4.845073 0.000000 8 H 2.160422 4.751240 0.000000 9 H 3.406458 2.443456 2.484281 0.000000 10 C 4.300886 1.108479 4.678674 2.730851 0.000000 11 C 3.785236 3.984366 5.381466 4.674071 2.906676 12 H 2.153497 5.555342 4.303672 4.974682 4.675067 13 H 1.089297 5.913497 2.485707 4.304319 5.390083 14 H 4.288408 4.325283 5.826214 5.056970 3.219232 15 H 4.855959 1.803031 5.299029 3.376964 1.107113 16 H 4.029847 5.006868 5.893108 5.541234 3.959605 17 S 5.145417 3.564841 6.386829 5.095981 2.685976 18 O 4.928342 1.997440 5.608783 3.860031 1.433218 19 O 6.216358 4.187274 7.439142 5.976488 3.330137 11 12 13 14 15 11 C 0.000000 12 H 2.711126 0.000000 13 H 4.657212 2.479224 0.000000 14 H 1.112571 3.212407 5.131346 0.000000 15 H 3.052564 5.054306 5.928259 2.969829 0.000000 16 H 1.106392 2.406726 4.716201 1.759846 4.155955 17 S 1.842443 4.349042 6.098618 2.435172 2.929894 18 O 2.734337 4.863059 5.979611 3.304596 2.086227 19 O 2.603842 5.302300 7.175693 2.571401 3.076586 16 17 18 19 16 H 0.000000 17 S 2.411222 0.000000 18 O 3.606115 1.677285 0.000000 19 O 3.155658 1.465361 2.568493 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168893 0.463347 0.073886 2 6 0 2.056696 1.287008 -0.102800 3 6 0 0.775698 0.729634 -0.217447 4 6 0 0.606600 -0.666641 -0.152326 5 6 0 1.731939 -1.487120 0.043193 6 6 0 3.003522 -0.924524 0.152573 7 1 0 -0.240048 2.667191 -0.078876 8 1 0 4.163318 0.898189 0.156261 9 1 0 2.184004 2.368068 -0.149399 10 6 0 -0.431697 1.612117 -0.359618 11 6 0 -0.734442 -1.278569 -0.327318 12 1 0 1.611973 -2.567245 0.101469 13 1 0 3.871536 -1.566223 0.298661 14 1 0 -0.963173 -1.383801 -1.411026 15 1 0 -0.861707 1.584125 -1.379425 16 1 0 -0.780610 -2.308019 0.075429 17 16 0 -2.097346 -0.326303 0.466582 18 8 0 -1.420037 1.202831 0.594208 19 8 0 -3.141340 -0.313199 -0.561614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259549 0.6882017 0.5672145 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 341.1170842309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 0.000174 0.000061 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789544458840E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325578 -0.000021132 0.000033682 2 6 0.000541251 0.000180324 -0.000027958 3 6 -0.000111723 -0.000175923 0.000009400 4 6 0.000049862 0.000273997 -0.000024101 5 6 0.000388039 0.000292298 -0.000010218 6 6 -0.000172178 -0.000230438 0.000028055 7 1 0.000012594 -0.000098264 0.000079130 8 1 0.000090198 -0.000042846 -0.000025913 9 1 -0.000044105 -0.000039710 -0.000030818 10 6 -0.000105933 0.000100657 0.000109192 11 6 0.000124239 -0.000177844 0.000467912 12 1 -0.000064604 0.000005604 0.000019632 13 1 0.000000194 0.000112213 -0.000004889 14 1 -0.000053357 0.000024705 -0.000141565 15 1 -0.000045443 0.000052672 -0.000005396 16 1 0.000079317 -0.000105689 -0.000232284 17 16 -0.000369031 0.000290702 -0.000186727 18 8 0.000141227 -0.000514498 -0.000117169 19 8 -0.000134968 0.000073174 0.000060035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541251 RMS 0.000182753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430217 RMS 0.000102977 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -1.96D-05 DEPred=-1.68D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 4.2040D+00 1.5340D-01 Trust test= 1.16D+00 RLast= 5.11D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00624 0.01067 0.01427 0.01643 0.02023 Eigenvalues --- 0.02087 0.02162 0.02213 0.02285 0.02320 Eigenvalues --- 0.02751 0.03498 0.04429 0.06173 0.06459 Eigenvalues --- 0.06834 0.08962 0.10539 0.10698 0.11517 Eigenvalues --- 0.12201 0.12832 0.15265 0.15994 0.16035 Eigenvalues --- 0.16084 0.16894 0.19716 0.21988 0.22453 Eigenvalues --- 0.23813 0.24745 0.27671 0.30103 0.32416 Eigenvalues --- 0.33568 0.33673 0.33689 0.33878 0.35418 Eigenvalues --- 0.36581 0.37311 0.40715 0.42208 0.42812 Eigenvalues --- 0.45827 0.47406 0.49207 0.51720 0.56196 Eigenvalues --- 0.85173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-2.17089813D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63622 -0.41346 -0.22276 Iteration 1 RMS(Cart)= 0.00203140 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63657 0.00029 0.00054 0.00037 0.00091 2.63748 R2 2.64543 0.00010 0.00018 -0.00036 -0.00018 2.64525 R3 2.05690 -0.00001 -0.00007 -0.00005 -0.00012 2.05678 R4 2.64883 -0.00023 -0.00047 -0.00024 -0.00071 2.64812 R5 2.05891 0.00001 0.00010 -0.00001 0.00009 2.05899 R6 2.66070 0.00003 -0.00009 0.00017 0.00008 2.66078 R7 2.83886 -0.00015 0.00013 -0.00048 -0.00036 2.83851 R8 2.65760 -0.00021 -0.00059 -0.00012 -0.00072 2.65689 R9 2.80513 -0.00036 -0.00096 0.00001 -0.00095 2.80418 R10 2.63574 0.00022 0.00039 0.00040 0.00079 2.63653 R11 2.05664 0.00004 0.00013 0.00007 0.00019 2.05684 R12 2.05847 0.00000 -0.00003 -0.00007 -0.00010 2.05837 R13 2.09472 0.00011 0.00025 0.00021 0.00046 2.09518 R14 2.09214 0.00000 -0.00036 -0.00001 -0.00036 2.09178 R15 2.70839 -0.00016 -0.00017 -0.00015 -0.00033 2.70806 R16 2.10246 0.00013 0.00089 0.00018 0.00107 2.10353 R17 2.09078 -0.00020 -0.00061 -0.00020 -0.00081 2.08996 R18 3.48171 -0.00036 -0.00089 -0.00084 -0.00172 3.47999 R19 3.16961 0.00043 0.00095 0.00102 0.00196 3.17157 R20 2.76913 -0.00009 -0.00028 0.00007 -0.00021 2.76893 A1 2.09235 -0.00004 -0.00019 0.00011 -0.00008 2.09227 A2 2.09673 -0.00008 -0.00056 -0.00036 -0.00091 2.09582 A3 2.09409 0.00012 0.00074 0.00026 0.00100 2.09509 A4 2.09916 -0.00005 0.00013 -0.00022 -0.00010 2.09906 A5 2.09212 -0.00003 -0.00060 -0.00014 -0.00073 2.09139 A6 2.09190 0.00008 0.00047 0.00036 0.00083 2.09273 A7 2.09475 0.00010 0.00001 0.00020 0.00021 2.09496 A8 2.10442 -0.00005 -0.00085 0.00033 -0.00050 2.10393 A9 2.08335 -0.00005 0.00084 -0.00049 0.00032 2.08367 A10 2.08161 0.00004 0.00010 -0.00002 0.00008 2.08170 A11 2.10814 0.00013 0.00018 -0.00021 -0.00004 2.10810 A12 2.09300 -0.00016 -0.00029 0.00022 -0.00005 2.09295 A13 2.10028 0.00001 0.00019 -0.00013 0.00005 2.10033 A14 2.09238 0.00005 0.00040 0.00027 0.00068 2.09306 A15 2.09049 -0.00006 -0.00059 -0.00014 -0.00073 2.08976 A16 2.09807 -0.00005 -0.00024 0.00005 -0.00019 2.09788 A17 2.09144 0.00014 0.00086 0.00026 0.00112 2.09256 A18 2.09367 -0.00009 -0.00061 -0.00032 -0.00093 2.09274 A19 1.97818 0.00001 -0.00002 -0.00058 -0.00059 1.97759 A20 1.96545 -0.00007 0.00010 -0.00060 -0.00049 1.96497 A21 1.90022 0.00000 0.00011 0.00053 0.00059 1.90081 A22 1.90129 0.00006 0.00119 0.00018 0.00136 1.90265 A23 1.79516 -0.00001 -0.00139 0.00082 -0.00055 1.79461 A24 1.91555 0.00001 -0.00012 -0.00022 -0.00033 1.91523 A25 1.91724 -0.00003 -0.00093 0.00014 -0.00079 1.91644 A26 1.95881 -0.00003 0.00011 0.00023 0.00034 1.95915 A27 1.98714 0.00002 -0.00012 0.00002 -0.00011 1.98704 A28 1.83174 -0.00007 -0.00091 -0.00071 -0.00162 1.83012 A29 1.89286 0.00006 0.00081 -0.00003 0.00078 1.89364 A30 1.86835 0.00004 0.00103 0.00029 0.00133 1.86968 A31 1.77754 -0.00001 0.00041 -0.00021 0.00018 1.77772 A32 1.80215 -0.00011 -0.00056 -0.00016 -0.00073 1.80142 A33 1.91021 0.00010 0.00116 -0.00036 0.00082 1.91103 A34 2.08079 -0.00007 0.00053 -0.00024 0.00024 2.08103 D1 -0.01295 0.00000 0.00034 -0.00048 -0.00014 -0.01309 D2 3.12600 0.00001 0.00001 0.00069 0.00070 3.12670 D3 3.13475 -0.00001 0.00087 -0.00133 -0.00046 3.13429 D4 -0.00949 0.00000 0.00055 -0.00017 0.00038 -0.00911 D5 0.00980 0.00001 -0.00006 0.00115 0.00109 0.01089 D6 -3.13291 0.00000 0.00118 -0.00092 0.00025 -3.13266 D7 -3.13789 0.00002 -0.00060 0.00201 0.00141 -3.13648 D8 0.00259 0.00001 0.00064 -0.00007 0.00057 0.00315 D9 0.00180 -0.00002 -0.00088 -0.00067 -0.00155 0.00025 D10 3.10405 0.00000 -0.00091 0.00019 -0.00072 3.10333 D11 -3.13714 -0.00003 -0.00055 -0.00184 -0.00239 -3.13953 D12 -0.03490 -0.00001 -0.00058 -0.00098 -0.00156 -0.03645 D13 0.01238 0.00002 0.00114 0.00114 0.00228 0.01465 D14 -3.09749 0.00004 0.00111 0.00149 0.00260 -3.09490 D15 -3.09035 0.00001 0.00120 0.00027 0.00147 -3.08887 D16 0.08297 0.00002 0.00117 0.00062 0.00179 0.08476 D17 -0.28446 -0.00001 -0.00353 0.00037 -0.00317 -0.28763 D18 1.88387 0.00002 -0.00188 -0.00033 -0.00220 1.88167 D19 -2.27073 -0.00002 -0.00188 -0.00064 -0.00252 -2.27325 D20 2.81804 0.00001 -0.00358 0.00124 -0.00235 2.81570 D21 -1.29681 0.00004 -0.00192 0.00054 -0.00138 -1.29819 D22 0.83178 0.00001 -0.00192 0.00024 -0.00170 0.83008 D23 -0.01555 -0.00001 -0.00087 -0.00047 -0.00133 -0.01688 D24 3.13476 -0.00001 -0.00112 0.00004 -0.00107 3.13369 D25 3.09460 -0.00002 -0.00083 -0.00083 -0.00165 3.09295 D26 -0.03827 -0.00002 -0.00108 -0.00032 -0.00139 -0.03966 D27 1.44627 0.00003 -0.00021 -0.00164 -0.00184 1.44442 D28 -2.80621 -0.00009 -0.00186 -0.00229 -0.00414 -2.81035 D29 -0.68028 -0.00004 -0.00049 -0.00171 -0.00219 -0.68247 D30 -1.66340 0.00004 -0.00025 -0.00128 -0.00152 -1.66492 D31 0.36731 -0.00008 -0.00190 -0.00193 -0.00382 0.36349 D32 2.49324 -0.00003 -0.00052 -0.00135 -0.00187 2.49137 D33 0.00453 -0.00001 0.00033 -0.00068 -0.00035 0.00418 D34 -3.13594 0.00001 -0.00092 0.00140 0.00049 -3.13545 D35 3.13741 -0.00001 0.00058 -0.00119 -0.00060 3.13681 D36 -0.00306 0.00001 -0.00066 0.00089 0.00024 -0.00282 D37 -1.11740 0.00009 0.00236 0.00039 0.00276 -1.11464 D38 3.06269 0.00008 0.00308 0.00038 0.00347 3.06616 D39 1.04117 0.00001 0.00248 -0.00015 0.00233 1.04350 D40 0.37583 0.00002 0.00046 0.00181 0.00226 0.37809 D41 2.35694 0.00009 0.00167 0.00130 0.00296 2.35990 D42 -1.76415 0.00000 0.00114 0.00164 0.00278 -1.76137 D43 0.21696 0.00007 0.00235 0.00113 0.00348 0.22044 D44 2.55108 0.00003 0.00130 0.00233 0.00363 2.55470 D45 -1.75100 0.00010 0.00251 0.00182 0.00433 -1.74667 D46 0.50026 -0.00006 -0.00106 -0.00155 -0.00262 0.49764 D47 -1.39892 0.00004 -0.00102 -0.00115 -0.00217 -1.40109 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.008392 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-3.130019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.458315 -1.775743 0.113665 2 6 0 -4.067229 -1.723001 0.013342 3 6 0 -3.409463 -0.486901 -0.042411 4 6 0 -4.151469 0.708885 0.003003 5 6 0 -5.550923 0.645449 0.122322 6 6 0 -6.198536 -0.589227 0.174637 7 1 0 -1.417970 -1.371127 0.193086 8 1 0 -5.966585 -2.737494 0.149894 9 1 0 -3.490853 -2.647040 -0.020017 10 6 0 -1.909933 -0.422047 -0.100996 11 6 0 -3.477614 2.025769 -0.114116 12 1 0 -6.134298 1.563306 0.165832 13 1 0 -7.283554 -0.630102 0.261349 14 1 0 -3.305351 2.267169 -1.187023 15 1 0 -1.536269 -0.115642 -1.096869 16 1 0 -4.106010 2.852980 0.265344 17 16 0 -1.865841 2.118816 0.771757 18 8 0 -1.445691 0.498559 0.894281 19 8 0 -0.988311 2.779522 -0.197970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395696 0.000000 3 C 2.425545 1.401324 0.000000 4 C 2.809531 2.433366 1.408026 0.000000 5 C 2.422978 2.796924 2.428005 1.405964 0.000000 6 C 1.399809 2.419490 2.799377 2.430028 1.395193 7 H 4.061331 2.678562 2.191656 3.440145 4.599227 8 H 1.088401 2.157637 3.411895 3.897916 3.408495 9 H 2.155907 1.089573 2.161788 3.420405 3.886468 10 C 3.803891 2.521801 1.502074 2.512828 3.800820 11 C 4.292616 3.796995 2.514616 1.483908 2.501959 12 H 3.407187 3.885337 3.416349 2.165217 1.088430 13 H 2.160047 3.405978 3.888620 3.416078 2.156007 14 H 4.761531 4.235894 2.984272 2.135493 3.063814 15 H 4.427615 3.197175 2.181415 2.954460 4.264169 16 H 4.824605 4.583079 3.425595 2.160564 2.642238 17 S 5.339152 4.492311 3.136144 2.793382 4.021493 18 O 4.677923 3.547372 2.388498 2.856545 4.179765 19 O 6.389717 5.458672 4.068868 3.785960 5.047206 6 7 8 9 10 6 C 0.000000 7 H 4.844122 0.000000 8 H 2.160894 4.749602 0.000000 9 H 3.406469 2.443401 2.483204 0.000000 10 C 4.300702 1.108722 4.677678 2.730652 0.000000 11 C 3.784838 3.984396 5.380832 4.673775 2.906819 12 H 2.153509 5.554763 4.304098 4.974872 4.675263 13 H 1.089245 5.912601 2.487555 4.304856 5.389841 14 H 4.287614 4.324825 5.823759 5.054282 3.218467 15 H 4.855692 1.803946 5.296813 3.374609 1.106920 16 H 4.029353 5.007381 5.893087 5.541667 3.960147 17 S 5.144151 3.565831 6.386436 5.097151 2.686937 18 O 4.928560 1.997040 5.609335 3.861790 1.433044 19 O 6.215605 4.191112 7.439199 5.978458 3.332992 11 12 13 14 15 11 C 0.000000 12 H 2.711128 0.000000 13 H 4.656158 2.478094 0.000000 14 H 1.113139 3.213812 5.130113 0.000000 15 H 3.052911 5.055211 5.927960 2.969103 0.000000 16 H 1.105962 2.405642 4.714728 1.758864 4.155950 17 S 1.841532 4.346891 6.096612 2.435368 2.931414 18 O 2.734584 4.862856 5.979559 3.304262 2.085696 19 O 2.602269 5.300257 7.174022 2.570876 3.080625 16 17 18 19 16 H 0.000000 17 S 2.411184 0.000000 18 O 3.607792 1.678324 0.000000 19 O 3.152794 1.465252 2.570020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169129 0.461882 0.073027 2 6 0 2.057029 1.286445 -0.103884 3 6 0 0.775941 0.729903 -0.216949 4 6 0 0.605926 -0.666311 -0.152001 5 6 0 1.730207 -1.487352 0.044518 6 6 0 3.002674 -0.925659 0.153571 7 1 0 -0.237613 2.667921 -0.074991 8 1 0 4.163531 0.896942 0.153668 9 1 0 2.185982 2.367267 -0.152504 10 6 0 -0.430495 1.613507 -0.358315 11 6 0 -0.734828 -1.277185 -0.328616 12 1 0 1.610026 -2.567504 0.103761 13 1 0 3.869472 -1.568833 0.300003 14 1 0 -0.962387 -1.380235 -1.413363 15 1 0 -0.859753 1.586885 -1.378265 16 1 0 -0.781313 -2.307742 0.070061 17 16 0 -2.096860 -0.326296 0.466318 18 8 0 -1.420048 1.204194 0.593978 19 8 0 -3.141414 -0.314861 -0.561174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251472 0.6883886 0.5672779 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 341.1217962543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000010 0.000130 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789587553803E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119003 0.000094569 0.000015258 2 6 0.000092991 0.000010419 -0.000017197 3 6 -0.000089655 -0.000247598 -0.000035700 4 6 -0.000068536 0.000102729 0.000066213 5 6 0.000040697 0.000070513 0.000002816 6 6 0.000019695 -0.000131554 -0.000029582 7 1 0.000018532 -0.000021812 -0.000022745 8 1 0.000011910 -0.000012855 -0.000000546 9 1 -0.000018768 0.000014591 0.000015414 10 6 0.000024145 0.000124987 0.000188060 11 6 0.000150918 -0.000052387 0.000024862 12 1 -0.000001165 -0.000017548 0.000010914 13 1 0.000002273 0.000016713 0.000014662 14 1 0.000002930 -0.000006850 0.000032682 15 1 0.000039966 0.000005962 -0.000094310 16 1 -0.000008072 0.000078827 -0.000069822 17 16 -0.000168753 0.000013369 -0.000025595 18 8 0.000061466 -0.000097473 -0.000110299 19 8 0.000008429 0.000055399 0.000034915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247598 RMS 0.000073848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115264 RMS 0.000034707 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -4.31D-06 DEPred=-3.13D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 4.2040D+00 4.7465D-02 Trust test= 1.38D+00 RLast= 1.58D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00625 0.00901 0.01380 0.01637 0.02015 Eigenvalues --- 0.02072 0.02161 0.02184 0.02234 0.02317 Eigenvalues --- 0.02336 0.03518 0.04487 0.06063 0.06539 Eigenvalues --- 0.06901 0.09000 0.10603 0.10741 0.11512 Eigenvalues --- 0.12212 0.12885 0.15665 0.15994 0.16039 Eigenvalues --- 0.16097 0.16785 0.20194 0.21978 0.22429 Eigenvalues --- 0.23871 0.24773 0.26942 0.30173 0.32299 Eigenvalues --- 0.33656 0.33679 0.33696 0.33879 0.35872 Eigenvalues --- 0.36720 0.37317 0.40910 0.41118 0.42860 Eigenvalues --- 0.45996 0.47322 0.49132 0.52490 0.58941 Eigenvalues --- 0.85164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-3.50907722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22372 -0.14383 -0.05270 -0.02719 Iteration 1 RMS(Cart)= 0.00125642 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 0.00007 0.00027 0.00018 0.00045 2.63793 R2 2.64525 -0.00007 -0.00002 -0.00026 -0.00027 2.64498 R3 2.05678 0.00001 -0.00004 0.00002 -0.00002 2.05676 R4 2.64812 -0.00004 -0.00022 -0.00019 -0.00040 2.64771 R5 2.05899 -0.00002 0.00003 -0.00008 -0.00005 2.05895 R6 2.66078 0.00012 0.00001 0.00029 0.00030 2.66108 R7 2.83851 0.00010 -0.00006 0.00035 0.00029 2.83880 R8 2.65689 -0.00002 -0.00023 -0.00017 -0.00040 2.65649 R9 2.80418 0.00004 -0.00033 0.00007 -0.00026 2.80392 R10 2.63653 0.00005 0.00022 0.00014 0.00037 2.63690 R11 2.05684 -0.00001 0.00006 -0.00006 0.00000 2.05684 R12 2.05837 0.00000 -0.00003 -0.00001 -0.00003 2.05834 R13 2.09518 0.00002 0.00013 0.00001 0.00014 2.09532 R14 2.09178 0.00010 -0.00013 0.00022 0.00009 2.09187 R15 2.70806 -0.00007 -0.00009 -0.00013 -0.00022 2.70784 R16 2.10353 -0.00003 0.00035 -0.00002 0.00033 2.10385 R17 2.08996 0.00004 -0.00026 0.00012 -0.00013 2.08983 R18 3.47999 -0.00011 -0.00050 -0.00055 -0.00105 3.47894 R19 3.17157 0.00007 0.00056 0.00023 0.00079 3.17236 R20 2.76893 0.00001 -0.00008 0.00004 -0.00004 2.76888 A1 2.09227 0.00002 -0.00004 0.00007 0.00003 2.09230 A2 2.09582 -0.00002 -0.00027 -0.00016 -0.00043 2.09538 A3 2.09509 0.00001 0.00032 0.00008 0.00040 2.09549 A4 2.09906 -0.00002 -0.00001 -0.00009 -0.00010 2.09896 A5 2.09139 0.00000 -0.00024 -0.00003 -0.00027 2.09113 A6 2.09273 0.00002 0.00024 0.00012 0.00036 2.09310 A7 2.09496 0.00001 0.00005 0.00002 0.00007 2.09503 A8 2.10393 0.00008 -0.00022 0.00047 0.00025 2.10418 A9 2.08367 -0.00009 0.00018 -0.00051 -0.00034 2.08333 A10 2.08170 -0.00002 0.00003 0.00001 0.00004 2.08174 A11 2.10810 0.00003 0.00002 -0.00017 -0.00015 2.10795 A12 2.09295 -0.00001 -0.00005 0.00016 0.00011 2.09305 A13 2.10033 0.00000 0.00004 -0.00007 -0.00004 2.10030 A14 2.09306 0.00001 0.00020 0.00012 0.00032 2.09338 A15 2.08976 -0.00001 -0.00024 -0.00005 -0.00028 2.08947 A16 2.09788 0.00001 -0.00007 0.00005 -0.00002 2.09786 A17 2.09256 0.00001 0.00036 0.00010 0.00045 2.09301 A18 2.09274 -0.00002 -0.00029 -0.00015 -0.00043 2.09231 A19 1.97759 0.00000 -0.00014 -0.00005 -0.00019 1.97740 A20 1.96497 0.00000 -0.00010 0.00005 -0.00005 1.96491 A21 1.90081 0.00002 0.00016 0.00007 0.00022 1.90103 A22 1.90265 -0.00002 0.00045 -0.00027 0.00018 1.90284 A23 1.79461 0.00000 -0.00030 0.00008 -0.00022 1.79439 A24 1.91523 0.00000 -0.00009 0.00013 0.00004 1.91527 A25 1.91644 0.00002 -0.00029 0.00015 -0.00014 1.91630 A26 1.95915 0.00000 0.00009 0.00006 0.00015 1.95931 A27 1.98704 0.00001 -0.00004 -0.00008 -0.00012 1.98692 A28 1.83012 -0.00003 -0.00047 -0.00047 -0.00095 1.82917 A29 1.89364 -0.00001 0.00028 0.00005 0.00032 1.89396 A30 1.86968 -0.00001 0.00042 0.00026 0.00069 1.87037 A31 1.77772 0.00000 0.00010 -0.00017 -0.00008 1.77763 A32 1.80142 0.00002 -0.00023 0.00029 0.00006 1.80148 A33 1.91103 0.00000 0.00032 0.00012 0.00045 1.91147 A34 2.08103 0.00002 0.00013 0.00010 0.00022 2.08126 D1 -0.01309 0.00000 0.00001 -0.00001 0.00000 -0.01309 D2 3.12670 -0.00001 0.00016 -0.00046 -0.00031 3.12639 D3 3.13429 0.00000 0.00001 0.00021 0.00022 3.13450 D4 -0.00911 0.00000 0.00015 -0.00024 -0.00009 -0.00920 D5 0.01089 0.00000 0.00024 -0.00013 0.00011 0.01100 D6 -3.13266 0.00001 0.00020 0.00050 0.00070 -3.13195 D7 -3.13648 -0.00001 0.00024 -0.00035 -0.00011 -3.13659 D8 0.00315 0.00001 0.00021 0.00028 0.00048 0.00364 D9 0.00025 0.00000 -0.00046 0.00010 -0.00035 -0.00010 D10 3.10333 0.00000 -0.00028 -0.00051 -0.00078 3.10255 D11 -3.13953 0.00001 -0.00060 0.00056 -0.00004 -3.13958 D12 -0.03645 0.00001 -0.00042 -0.00005 -0.00048 -0.03693 D13 0.01465 -0.00001 0.00065 -0.00006 0.00059 0.01525 D14 -3.09490 0.00000 0.00072 -0.00017 0.00055 -3.09435 D15 -3.08887 -0.00001 0.00048 0.00053 0.00101 -3.08787 D16 0.08476 0.00000 0.00055 0.00041 0.00096 0.08572 D17 -0.28763 0.00002 -0.00116 0.00097 -0.00020 -0.28783 D18 1.88167 -0.00001 -0.00075 0.00061 -0.00014 1.88153 D19 -2.27325 0.00000 -0.00082 0.00086 0.00004 -2.27321 D20 2.81570 0.00002 -0.00099 0.00037 -0.00062 2.81508 D21 -1.29819 -0.00001 -0.00057 0.00001 -0.00056 -1.29875 D22 0.83008 0.00000 -0.00064 0.00026 -0.00038 0.82969 D23 -0.01688 0.00000 -0.00041 -0.00008 -0.00049 -0.01737 D24 3.13369 0.00000 -0.00038 -0.00038 -0.00076 3.13293 D25 3.09295 0.00000 -0.00047 0.00002 -0.00045 3.09251 D26 -0.03966 -0.00001 -0.00044 -0.00027 -0.00072 -0.04038 D27 1.44442 -0.00001 -0.00043 -0.00139 -0.00181 1.44261 D28 -2.81035 -0.00003 -0.00115 -0.00184 -0.00299 -2.81334 D29 -0.68247 -0.00003 -0.00054 -0.00151 -0.00204 -0.68451 D30 -1.66492 0.00000 -0.00036 -0.00150 -0.00186 -1.66678 D31 0.36349 -0.00003 -0.00108 -0.00195 -0.00303 0.36046 D32 2.49137 -0.00002 -0.00047 -0.00162 -0.00209 2.48928 D33 0.00418 0.00000 -0.00004 0.00018 0.00014 0.00432 D34 -3.13545 -0.00001 0.00000 -0.00045 -0.00045 -3.13591 D35 3.13681 0.00001 -0.00006 0.00047 0.00041 3.13722 D36 -0.00282 0.00000 -0.00003 -0.00015 -0.00018 -0.00301 D37 -1.11464 0.00000 0.00095 0.00011 0.00106 -1.11358 D38 3.06616 -0.00001 0.00120 0.00009 0.00128 3.06744 D39 1.04350 0.00001 0.00087 0.00030 0.00117 1.04467 D40 0.37809 0.00005 0.00056 0.00168 0.00224 0.38033 D41 2.35990 0.00006 0.00087 0.00185 0.00272 2.36262 D42 -1.76137 0.00002 0.00076 0.00150 0.00226 -1.75911 D43 0.22044 0.00002 0.00107 0.00167 0.00274 0.22318 D44 2.55470 0.00006 0.00097 0.00190 0.00287 2.55758 D45 -1.74667 0.00006 0.00128 0.00207 0.00335 -1.74332 D46 0.49764 -0.00004 -0.00074 -0.00110 -0.00185 0.49579 D47 -1.40109 -0.00006 -0.00064 -0.00139 -0.00203 -1.40312 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006378 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-8.818097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.458566 -1.775636 0.113540 2 6 0 -4.067276 -1.723138 0.012622 3 6 0 -3.409502 -0.487277 -0.042971 4 6 0 -4.151391 0.708753 0.002756 5 6 0 -5.550572 0.645605 0.122937 6 6 0 -6.198479 -0.589137 0.175238 7 1 0 -1.417905 -1.371230 0.193277 8 1 0 -5.966583 -2.737509 0.149829 9 1 0 -3.491342 -2.647413 -0.020997 10 6 0 -1.909816 -0.422151 -0.101181 11 6 0 -3.477280 2.025301 -0.114904 12 1 0 -6.133983 1.563394 0.167427 13 1 0 -7.283415 -0.629362 0.263064 14 1 0 -3.303914 2.265563 -1.188069 15 1 0 -1.535986 -0.115806 -1.097064 16 1 0 -4.106248 2.853166 0.261969 17 16 0 -1.867100 2.118830 0.772659 18 8 0 -1.445725 0.498375 0.894071 19 8 0 -0.989131 2.781804 -0.195089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395933 0.000000 3 C 2.425495 1.401110 0.000000 4 C 2.809478 2.433365 1.408183 0.000000 5 C 2.423007 2.797012 2.427988 1.405752 0.000000 6 C 1.399664 2.419592 2.799354 2.429987 1.395387 7 H 4.061630 2.678739 2.191722 3.440142 4.599077 8 H 1.088392 2.157578 3.411653 3.897855 3.408701 9 H 2.155937 1.089548 2.161797 3.420538 3.886529 10 C 3.804163 2.521934 1.502228 2.512849 3.800715 11 C 4.292413 3.796729 2.514521 1.483769 2.501734 12 H 3.407083 3.885426 3.416477 2.165224 1.088432 13 H 2.160180 3.406261 3.888579 3.415828 2.155904 14 H 4.761093 4.234869 2.983375 2.135401 3.064388 15 H 4.428005 3.197240 2.181551 2.954631 4.264393 16 H 4.824584 4.583258 3.425931 2.160495 2.641729 17 S 5.338533 4.492121 3.136248 2.792679 4.020013 18 O 4.677953 3.547478 2.388719 2.856455 4.179246 19 O 6.390725 5.460094 4.070409 3.786367 5.046904 6 7 8 9 10 6 C 0.000000 7 H 4.844160 0.000000 8 H 2.161000 4.749640 0.000000 9 H 3.406405 2.444115 2.482764 0.000000 10 C 4.300805 1.108798 4.677740 2.731199 0.000000 11 C 3.784758 3.984021 5.380620 4.673679 2.906399 12 H 2.153512 5.554644 4.304196 4.974932 4.675268 13 H 1.089228 5.912651 2.488202 4.305001 5.389915 14 H 4.287939 4.323356 5.823273 5.053170 3.216931 15 H 4.856092 1.804165 5.297005 3.374962 1.106968 16 H 4.029194 5.007737 5.893138 5.542071 3.960290 17 S 5.143039 3.566228 6.385743 5.097561 2.687379 18 O 4.928293 1.996825 5.609189 3.862367 1.432925 19 O 6.215923 4.193133 7.440216 5.980616 3.334937 11 12 13 14 15 11 C 0.000000 12 H 2.711298 0.000000 13 H 4.655831 2.477604 0.000000 14 H 1.113312 3.215540 5.130576 0.000000 15 H 3.052474 5.055712 5.928459 2.967283 0.000000 16 H 1.105891 2.405028 4.714064 1.758302 4.155480 17 S 1.840977 4.345239 6.094975 2.435245 2.932422 18 O 2.734365 4.862308 5.979012 3.303200 2.085661 19 O 2.601848 5.299570 7.173840 2.571136 3.083627 16 17 18 19 16 H 0.000000 17 S 2.411190 0.000000 18 O 3.608736 1.678741 0.000000 19 O 3.151256 1.465230 2.570758 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169287 0.460898 0.073405 2 6 0 2.057500 1.286154 -0.104104 3 6 0 0.776401 0.730229 -0.217428 4 6 0 0.605687 -0.666063 -0.152611 5 6 0 1.729238 -1.487538 0.044748 6 6 0 3.002125 -0.926396 0.154228 7 1 0 -0.236886 2.668382 -0.074391 8 1 0 4.163680 0.895886 0.154423 9 1 0 2.187296 2.366855 -0.152621 10 6 0 -0.430049 1.614133 -0.358431 11 6 0 -0.735178 -1.276067 -0.330225 12 1 0 1.608734 -2.567619 0.104642 13 1 0 3.868167 -1.570309 0.301753 14 1 0 -0.962679 -1.377168 -1.415345 15 1 0 -0.859195 1.588082 -1.378497 16 1 0 -0.781882 -2.307642 0.065586 17 16 0 -2.096235 -0.326326 0.466463 18 8 0 -1.419755 1.204819 0.593524 19 8 0 -3.142436 -0.315738 -0.559330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249266 0.6884329 0.5672856 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 341.1194845041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000020 0.000085 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789599765686E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012840 0.000076264 0.000000754 2 6 -0.000052025 -0.000026996 0.000009962 3 6 0.000032383 -0.000144288 -0.000023342 4 6 -0.000048589 0.000005688 0.000074272 5 6 -0.000075145 -0.000014782 0.000008698 6 6 0.000053741 -0.000056467 0.000011303 7 1 0.000004803 -0.000004132 -0.000052164 8 1 -0.000016735 0.000000143 -0.000004691 9 1 -0.000000374 0.000018108 0.000008568 10 6 -0.000030136 0.000084203 0.000149795 11 6 0.000079701 0.000005497 -0.000171626 12 1 0.000011841 -0.000011220 -0.000005669 13 1 -0.000003468 -0.000019727 -0.000006525 14 1 0.000017987 -0.000030175 0.000070534 15 1 0.000026764 -0.000008587 -0.000063813 16 1 -0.000018956 0.000114356 -0.000006007 17 16 -0.000026145 -0.000068545 0.000092751 18 8 0.000031342 0.000059035 -0.000121434 19 8 0.000025852 0.000021624 0.000028633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171626 RMS 0.000056532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139284 RMS 0.000032946 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -1.22D-06 DEPred=-8.82D-07 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 4.2040D+00 3.0460D-02 Trust test= 1.38D+00 RLast= 1.02D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00574 0.00625 0.01295 0.01617 0.01722 Eigenvalues --- 0.02032 0.02107 0.02184 0.02220 0.02324 Eigenvalues --- 0.02360 0.03536 0.04453 0.06158 0.06594 Eigenvalues --- 0.06916 0.09044 0.10625 0.10913 0.11509 Eigenvalues --- 0.12244 0.12994 0.15943 0.15994 0.16037 Eigenvalues --- 0.16540 0.16944 0.20437 0.22015 0.22561 Eigenvalues --- 0.23900 0.24740 0.26949 0.30670 0.33127 Eigenvalues --- 0.33653 0.33689 0.33820 0.33940 0.36019 Eigenvalues --- 0.37266 0.37676 0.40024 0.41240 0.42927 Eigenvalues --- 0.45901 0.47457 0.49269 0.54152 0.64555 Eigenvalues --- 0.85161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.78363666D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.19221 -1.01833 -0.46637 0.18584 0.10665 Iteration 1 RMS(Cart)= 0.00219513 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 -0.00002 0.00044 0.00004 0.00048 2.63841 R2 2.64498 -0.00008 -0.00044 0.00001 -0.00044 2.64454 R3 2.05676 0.00001 -0.00001 0.00004 0.00003 2.05679 R4 2.64771 0.00002 -0.00038 -0.00014 -0.00052 2.64719 R5 2.05895 -0.00002 -0.00009 -0.00001 -0.00010 2.05885 R6 2.66108 0.00008 0.00041 0.00000 0.00041 2.66149 R7 2.83880 0.00002 0.00024 -0.00012 0.00012 2.83892 R8 2.65649 0.00006 -0.00032 -0.00006 -0.00038 2.65610 R9 2.80392 0.00014 -0.00003 -0.00006 -0.00010 2.80382 R10 2.63690 0.00000 0.00039 0.00005 0.00044 2.63734 R11 2.05684 -0.00002 -0.00002 -0.00002 -0.00004 2.05680 R12 2.05834 0.00000 -0.00004 0.00005 0.00000 2.05835 R13 2.09532 -0.00001 0.00014 -0.00004 0.00010 2.09542 R14 2.09187 0.00006 0.00021 0.00006 0.00027 2.09214 R15 2.70784 -0.00003 -0.00024 -0.00013 -0.00037 2.70747 R16 2.10385 -0.00007 0.00016 -0.00015 0.00001 2.10387 R17 2.08983 0.00009 -0.00002 0.00011 0.00009 2.08992 R18 3.47894 0.00003 -0.00113 0.00014 -0.00100 3.47794 R19 3.17236 -0.00006 0.00085 -0.00001 0.00084 3.17320 R20 2.76888 0.00001 0.00004 -0.00015 -0.00011 2.76878 A1 2.09230 0.00002 0.00011 -0.00003 0.00008 2.09238 A2 2.09538 0.00000 -0.00042 -0.00002 -0.00043 2.09495 A3 2.09549 -0.00003 0.00030 0.00005 0.00035 2.09584 A4 2.09896 0.00000 -0.00019 0.00002 -0.00017 2.09878 A5 2.09113 0.00001 -0.00017 -0.00001 -0.00018 2.09095 A6 2.09310 -0.00001 0.00036 0.00000 0.00035 2.09345 A7 2.09503 -0.00001 0.00011 0.00005 0.00016 2.09519 A8 2.10418 0.00006 0.00058 0.00014 0.00071 2.10489 A9 2.08333 -0.00005 -0.00071 -0.00018 -0.00087 2.08246 A10 2.08174 -0.00003 0.00002 -0.00003 -0.00002 2.08172 A11 2.10795 -0.00002 -0.00025 -0.00013 -0.00038 2.10757 A12 2.09305 0.00005 0.00023 0.00016 0.00039 2.09345 A13 2.10030 0.00000 -0.00012 0.00002 -0.00010 2.10020 A14 2.09338 0.00000 0.00031 0.00003 0.00034 2.09372 A15 2.08947 0.00001 -0.00019 -0.00005 -0.00025 2.08923 A16 2.09786 0.00002 0.00006 -0.00002 0.00004 2.09790 A17 2.09301 -0.00003 0.00034 0.00002 0.00036 2.09337 A18 2.09231 0.00001 -0.00039 -0.00001 -0.00040 2.09191 A19 1.97740 -0.00001 -0.00033 0.00014 -0.00019 1.97721 A20 1.96491 0.00000 -0.00021 -0.00007 -0.00029 1.96463 A21 1.90103 0.00003 0.00038 0.00000 0.00041 1.90144 A22 1.90284 -0.00003 -0.00010 -0.00021 -0.00031 1.90253 A23 1.79439 0.00001 0.00029 -0.00004 0.00024 1.79463 A24 1.91527 0.00000 0.00002 0.00019 0.00021 1.91548 A25 1.91630 0.00003 0.00013 0.00021 0.00034 1.91664 A26 1.95931 0.00002 0.00019 0.00011 0.00030 1.95961 A27 1.98692 -0.00001 -0.00009 -0.00035 -0.00044 1.98647 A28 1.82917 -0.00001 -0.00099 -0.00019 -0.00119 1.82798 A29 1.89396 -0.00001 0.00014 0.00026 0.00041 1.89437 A30 1.87037 -0.00002 0.00056 -0.00002 0.00054 1.87091 A31 1.77763 -0.00002 -0.00023 -0.00010 -0.00032 1.77731 A32 1.80148 0.00003 0.00021 -0.00010 0.00011 1.80159 A33 1.91147 -0.00003 0.00010 -0.00001 0.00009 1.91156 A34 2.08126 0.00005 0.00011 0.00034 0.00048 2.08173 D1 -0.01309 0.00000 -0.00018 -0.00003 -0.00022 -0.01331 D2 3.12639 0.00000 -0.00025 -0.00002 -0.00027 3.12612 D3 3.13450 -0.00001 -0.00023 -0.00002 -0.00025 3.13425 D4 -0.00920 0.00000 -0.00030 -0.00001 -0.00031 -0.00951 D5 0.01100 0.00000 0.00034 -0.00011 0.00024 0.01124 D6 -3.13195 -0.00001 0.00033 -0.00001 0.00032 -3.13163 D7 -3.13659 0.00000 0.00039 -0.00012 0.00027 -3.13632 D8 0.00364 0.00000 0.00038 -0.00002 0.00035 0.00399 D9 -0.00010 0.00001 -0.00027 0.00018 -0.00009 -0.00019 D10 3.10255 0.00001 -0.00065 0.00044 -0.00021 3.10234 D11 -3.13958 0.00000 -0.00020 0.00017 -0.00004 -3.13962 D12 -0.03693 0.00001 -0.00058 0.00042 -0.00016 -0.03709 D13 0.01525 -0.00001 0.00057 -0.00019 0.00038 0.01562 D14 -3.09435 0.00000 0.00058 -0.00016 0.00041 -3.09394 D15 -3.08787 -0.00002 0.00091 -0.00045 0.00046 -3.08741 D16 0.08572 -0.00001 0.00092 -0.00042 0.00050 0.08622 D17 -0.28783 0.00003 0.00077 0.00053 0.00130 -0.28652 D18 1.88153 -0.00002 0.00021 0.00030 0.00051 1.88203 D19 -2.27321 0.00001 0.00037 0.00050 0.00087 -2.27234 D20 2.81508 0.00003 0.00042 0.00078 0.00121 2.81629 D21 -1.29875 -0.00001 -0.00015 0.00056 0.00041 -1.29834 D22 0.82969 0.00001 0.00001 0.00076 0.00078 0.83047 D23 -0.01737 0.00001 -0.00041 0.00005 -0.00036 -0.01773 D24 3.13293 0.00001 -0.00057 0.00015 -0.00042 3.13251 D25 3.09251 0.00000 -0.00043 0.00002 -0.00041 3.09210 D26 -0.04038 0.00000 -0.00059 0.00012 -0.00047 -0.04085 D27 1.44261 -0.00002 -0.00232 -0.00090 -0.00322 1.43939 D28 -2.81334 0.00000 -0.00336 -0.00094 -0.00430 -2.81763 D29 -0.68451 -0.00003 -0.00254 -0.00115 -0.00369 -0.68820 D30 -1.66678 -0.00002 -0.00231 -0.00087 -0.00318 -1.66996 D31 0.36046 0.00000 -0.00334 -0.00091 -0.00425 0.35620 D32 2.48928 -0.00002 -0.00252 -0.00112 -0.00364 2.48564 D33 0.00432 0.00000 -0.00004 0.00010 0.00005 0.00437 D34 -3.13591 0.00000 -0.00003 0.00000 -0.00003 -3.13594 D35 3.13722 0.00000 0.00012 0.00000 0.00012 3.13734 D36 -0.00301 0.00000 0.00013 -0.00010 0.00003 -0.00297 D37 -1.11358 -0.00002 0.00085 0.00071 0.00156 -1.11202 D38 3.06744 -0.00003 0.00090 0.00057 0.00147 3.06891 D39 1.04467 0.00000 0.00085 0.00076 0.00161 1.04628 D40 0.38033 0.00006 0.00286 0.00214 0.00501 0.38533 D41 2.36262 0.00003 0.00296 0.00207 0.00503 2.36764 D42 -1.75911 0.00004 0.00266 0.00192 0.00458 -1.75453 D43 0.22318 0.00001 0.00275 0.00184 0.00460 0.22778 D44 2.55758 0.00007 0.00346 0.00203 0.00549 2.56307 D45 -1.74332 0.00004 0.00356 0.00195 0.00551 -1.73781 D46 0.49579 -0.00005 -0.00230 -0.00199 -0.00429 0.49150 D47 -1.40312 -0.00006 -0.00247 -0.00183 -0.00430 -1.40742 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.011955 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-7.876855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.458937 -1.775592 0.114169 2 6 0 -4.067428 -1.723492 0.012571 3 6 0 -3.409673 -0.487956 -0.043474 4 6 0 -4.151340 0.708463 0.002336 5 6 0 -5.550249 0.645701 0.123516 6 6 0 -6.198439 -0.589132 0.176310 7 1 0 -1.417602 -1.371189 0.191124 8 1 0 -5.966819 -2.737549 0.150558 9 1 0 -3.491961 -2.647996 -0.021128 10 6 0 -1.909978 -0.421926 -0.102154 11 6 0 -3.476511 2.024491 -0.116388 12 1 0 -6.133676 1.563430 0.168496 13 1 0 -7.283333 -0.628736 0.264954 14 1 0 -3.300611 2.262972 -1.189545 15 1 0 -1.536902 -0.114993 -1.098297 16 1 0 -4.106187 2.853683 0.256507 17 16 0 -1.869114 2.118561 0.775057 18 8 0 -1.445589 0.497968 0.893261 19 8 0 -0.989863 2.785424 -0.188762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396186 0.000000 3 C 2.425354 1.400833 0.000000 4 C 2.809421 2.433424 1.408399 0.000000 5 C 2.423032 2.797167 2.427989 1.405550 0.000000 6 C 1.399432 2.419667 2.799243 2.429945 1.395619 7 H 4.062248 2.679100 2.191685 3.440046 4.599042 8 H 1.088407 2.157554 3.411351 3.897811 3.408907 9 H 2.156012 1.089498 2.161722 3.420694 3.886633 10 C 3.804513 2.522266 1.502294 2.512449 3.800306 11 C 4.292295 3.796471 2.514393 1.483718 2.501800 12 H 3.406948 3.885557 3.416623 2.165233 1.088410 13 H 2.160193 3.406498 3.888469 3.415618 2.155870 14 H 4.761097 4.233791 2.982110 2.135607 3.066034 15 H 4.428320 3.197633 2.181519 2.953770 4.263618 16 H 4.824974 4.583834 3.426612 2.160696 2.641626 17 S 5.337418 4.491697 3.136438 2.791779 4.018031 18 O 4.677929 3.547470 2.388963 2.856421 4.178823 19 O 6.392750 5.462807 4.073279 3.787509 5.047083 6 7 8 9 10 6 C 0.000000 7 H 4.844402 0.000000 8 H 2.161020 4.750154 0.000000 9 H 3.406306 2.445047 2.482422 0.000000 10 C 4.300744 1.108849 4.678026 2.732146 0.000000 11 C 3.784916 3.983003 5.380513 4.673483 2.905027 12 H 2.153551 5.554625 4.304252 4.975010 4.674881 13 H 1.089229 5.912993 2.488652 4.305084 5.389850 14 H 4.289227 4.319618 5.823208 5.051675 3.213247 15 H 4.855858 1.804125 5.297320 3.376189 1.107111 16 H 4.029507 5.008224 5.893645 5.542817 3.959998 17 S 5.141318 3.566959 6.384590 5.097804 2.687981 18 O 4.928020 1.996880 5.609073 3.862750 1.432730 19 O 6.216926 4.195796 7.442342 5.984200 3.337844 11 12 13 14 15 11 C 0.000000 12 H 2.711875 0.000000 13 H 4.655849 2.477218 0.000000 14 H 1.113319 3.218678 5.132213 0.000000 15 H 3.050183 5.054919 5.928225 2.962046 0.000000 16 H 1.105939 2.404831 4.713976 1.757542 4.153282 17 S 1.840448 4.343107 6.092750 2.435097 2.934039 18 O 2.733917 4.861960 5.978585 3.300670 2.085753 19 O 2.601475 5.299030 7.174267 2.571785 3.088515 16 17 18 19 16 H 0.000000 17 S 2.411180 0.000000 18 O 3.610211 1.679186 0.000000 19 O 3.148713 1.465175 2.571170 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169503 0.459541 0.074778 2 6 0 2.058263 1.285792 -0.103514 3 6 0 0.777212 0.730705 -0.218061 4 6 0 0.605447 -0.665706 -0.153868 5 6 0 1.728052 -1.487866 0.044573 6 6 0 3.001387 -0.927419 0.155342 7 1 0 -0.236024 2.668935 -0.076278 8 1 0 4.163993 0.894216 0.156498 9 1 0 2.189059 2.366343 -0.151549 10 6 0 -0.429342 1.614483 -0.359664 11 6 0 -0.735785 -1.274216 -0.333402 12 1 0 1.607080 -2.567875 0.104430 13 1 0 3.866624 -1.572214 0.303745 14 1 0 -0.963739 -1.371767 -1.418759 15 1 0 -0.857839 1.588133 -1.380150 16 1 0 -0.783163 -2.307502 0.057976 17 16 0 -2.095142 -0.326321 0.467154 18 8 0 -1.419468 1.205860 0.591855 19 8 0 -3.144550 -0.316987 -0.555290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250387 0.6884374 0.5672699 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 341.1161668209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000039 0.000123 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789615929805E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108412 -0.000005955 -0.000013909 2 6 -0.000185714 -0.000066874 0.000022654 3 6 0.000114573 0.000058077 -0.000002277 4 6 -0.000060780 -0.000052049 0.000062748 5 6 -0.000138739 -0.000094646 0.000012446 6 6 0.000048399 0.000075375 0.000019491 7 1 0.000008424 0.000026205 -0.000033854 8 1 -0.000035177 0.000015695 0.000003320 9 1 0.000020097 0.000007337 0.000005392 10 6 -0.000029434 -0.000011328 0.000010121 11 6 -0.000071294 0.000070435 -0.000252686 12 1 0.000020421 0.000001504 -0.000013073 13 1 -0.000003435 -0.000043358 -0.000011309 14 1 0.000033826 -0.000069657 0.000045788 15 1 0.000011766 -0.000005347 0.000004017 16 1 -0.000019245 0.000093781 0.000040136 17 16 0.000115589 -0.000193519 0.000167549 18 8 0.000013760 0.000172281 -0.000083047 19 8 0.000048552 0.000022044 0.000016495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252686 RMS 0.000076591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188353 RMS 0.000042851 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -1.62D-06 DEPred=-7.88D-07 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.2040D+00 5.1681D-02 Trust test= 2.05D+00 RLast= 1.72D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 0 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.00622 0.01215 0.01545 0.01679 Eigenvalues --- 0.02034 0.02108 0.02189 0.02219 0.02326 Eigenvalues --- 0.02359 0.03490 0.04395 0.06352 0.06525 Eigenvalues --- 0.06894 0.09044 0.10604 0.10845 0.11514 Eigenvalues --- 0.12326 0.12956 0.15805 0.15995 0.16038 Eigenvalues --- 0.16303 0.17289 0.19782 0.22011 0.22556 Eigenvalues --- 0.23857 0.24761 0.27913 0.30866 0.33530 Eigenvalues --- 0.33620 0.33689 0.33849 0.34350 0.35734 Eigenvalues --- 0.36790 0.37490 0.40277 0.42342 0.44645 Eigenvalues --- 0.46081 0.47870 0.49691 0.55088 0.65955 Eigenvalues --- 0.85229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.55949465D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30155 -1.43659 -0.01620 0.13496 0.01628 Iteration 1 RMS(Cart)= 0.00381010 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63841 -0.00009 0.00042 0.00000 0.00042 2.63883 R2 2.64454 -0.00002 -0.00051 0.00010 -0.00040 2.64414 R3 2.05679 0.00000 0.00006 0.00000 0.00006 2.05685 R4 2.64719 0.00009 -0.00052 0.00007 -0.00045 2.64674 R5 2.05885 0.00000 -0.00013 0.00005 -0.00008 2.05877 R6 2.66149 0.00003 0.00048 0.00008 0.00056 2.66205 R7 2.83892 0.00002 0.00016 0.00004 0.00020 2.83913 R8 2.65610 0.00009 -0.00033 -0.00005 -0.00038 2.65573 R9 2.80382 0.00014 0.00007 -0.00013 -0.00006 2.80376 R10 2.63734 -0.00006 0.00040 -0.00001 0.00039 2.63773 R11 2.05680 -0.00001 -0.00009 0.00001 -0.00008 2.05672 R12 2.05835 0.00000 0.00002 0.00001 0.00003 2.05838 R13 2.09542 -0.00003 0.00003 0.00001 0.00004 2.09546 R14 2.09214 0.00000 0.00040 -0.00007 0.00033 2.09247 R15 2.70747 0.00000 -0.00040 -0.00006 -0.00046 2.70701 R16 2.10387 -0.00005 -0.00020 -0.00005 -0.00025 2.10362 R17 2.08992 0.00009 0.00027 0.00000 0.00027 2.09019 R18 3.47794 0.00019 -0.00089 0.00019 -0.00070 3.47725 R19 3.17320 -0.00018 0.00066 0.00015 0.00081 3.17402 R20 2.76878 0.00003 -0.00009 -0.00003 -0.00013 2.76865 A1 2.09238 0.00002 0.00012 0.00001 0.00013 2.09251 A2 2.09495 0.00003 -0.00036 0.00006 -0.00030 2.09465 A3 2.09584 -0.00005 0.00024 -0.00007 0.00017 2.09601 A4 2.09878 0.00002 -0.00020 -0.00001 -0.00021 2.09857 A5 2.09095 0.00001 -0.00007 0.00002 -0.00005 2.09090 A6 2.09345 -0.00003 0.00028 -0.00002 0.00026 2.09371 A7 2.09519 -0.00004 0.00017 -0.00007 0.00010 2.09528 A8 2.10489 0.00001 0.00102 0.00008 0.00110 2.10599 A9 2.08246 0.00003 -0.00120 0.00000 -0.00120 2.08126 A10 2.08172 -0.00001 -0.00004 0.00011 0.00008 2.08180 A11 2.10757 -0.00007 -0.00050 -0.00044 -0.00094 2.10663 A12 2.09345 0.00008 0.00054 0.00033 0.00087 2.09432 A13 2.10020 0.00000 -0.00014 -0.00006 -0.00020 2.10000 A14 2.09372 -0.00002 0.00029 -0.00001 0.00029 2.09401 A15 2.08923 0.00002 -0.00016 0.00007 -0.00009 2.08914 A16 2.09790 0.00002 0.00009 0.00002 0.00011 2.09801 A17 2.09337 -0.00005 0.00022 -0.00007 0.00015 2.09352 A18 2.09191 0.00003 -0.00031 0.00005 -0.00026 2.09165 A19 1.97721 0.00001 -0.00012 0.00024 0.00012 1.97733 A20 1.96463 0.00002 -0.00027 0.00002 -0.00025 1.96438 A21 1.90144 0.00000 0.00032 -0.00005 0.00027 1.90171 A22 1.90253 -0.00002 -0.00065 0.00011 -0.00054 1.90199 A23 1.79463 -0.00001 0.00045 -0.00017 0.00028 1.79491 A24 1.91548 0.00000 0.00036 -0.00017 0.00018 1.91567 A25 1.91664 0.00002 0.00060 0.00000 0.00060 1.91724 A26 1.95961 0.00003 0.00032 0.00011 0.00043 1.96004 A27 1.98647 -0.00004 -0.00056 -0.00037 -0.00094 1.98553 A28 1.82798 0.00002 -0.00115 0.00019 -0.00097 1.82702 A29 1.89437 0.00000 0.00035 0.00010 0.00045 1.89481 A30 1.87091 -0.00002 0.00040 0.00002 0.00043 1.87133 A31 1.77731 0.00000 -0.00048 0.00002 -0.00047 1.77684 A32 1.80159 0.00005 0.00024 0.00014 0.00039 1.80198 A33 1.91156 -0.00005 -0.00004 0.00006 0.00002 1.91158 A34 2.08173 0.00004 0.00047 0.00008 0.00054 2.08227 D1 -0.01331 0.00000 -0.00027 0.00005 -0.00022 -0.01353 D2 3.12612 0.00000 -0.00041 0.00004 -0.00037 3.12575 D3 3.13425 0.00000 -0.00030 0.00001 -0.00029 3.13396 D4 -0.00951 0.00000 -0.00045 0.00001 -0.00044 -0.00995 D5 0.01124 0.00000 0.00013 -0.00003 0.00010 0.01134 D6 -3.13163 -0.00001 0.00026 -0.00021 0.00005 -3.13158 D7 -3.13632 0.00000 0.00017 0.00000 0.00017 -3.13615 D8 0.00399 -0.00001 0.00030 -0.00017 0.00013 0.00412 D9 -0.00019 0.00000 0.00017 0.00004 0.00021 0.00002 D10 3.10234 0.00001 -0.00003 0.00009 0.00006 3.10240 D11 -3.13962 0.00000 0.00032 0.00005 0.00036 -3.13925 D12 -0.03709 0.00001 0.00012 0.00010 0.00021 -0.03688 D13 0.01562 -0.00001 0.00005 -0.00014 -0.00008 0.01554 D14 -3.09394 0.00000 0.00007 -0.00029 -0.00022 -3.09416 D15 -3.08741 -0.00001 0.00020 -0.00019 0.00002 -3.08739 D16 0.08622 -0.00001 0.00022 -0.00034 -0.00012 0.08609 D17 -0.28652 0.00001 0.00238 0.00083 0.00322 -0.28331 D18 1.88203 0.00000 0.00120 0.00118 0.00238 1.88441 D19 -2.27234 0.00002 0.00170 0.00094 0.00264 -2.26971 D20 2.81629 0.00002 0.00221 0.00088 0.00309 2.81938 D21 -1.29834 0.00001 0.00103 0.00123 0.00226 -1.29608 D22 0.83047 0.00002 0.00153 0.00099 0.00251 0.83298 D23 -0.01773 0.00001 -0.00018 0.00015 -0.00004 -0.01776 D24 3.13251 0.00001 -0.00026 0.00016 -0.00010 3.13242 D25 3.09210 0.00000 -0.00022 0.00028 0.00007 3.09217 D26 -0.04085 0.00000 -0.00029 0.00029 0.00000 -0.04084 D27 1.43939 -0.00003 -0.00375 -0.00164 -0.00539 1.43400 D28 -2.81763 0.00002 -0.00461 -0.00134 -0.00595 -2.82358 D29 -0.68820 -0.00002 -0.00426 -0.00151 -0.00576 -0.69396 D30 -1.66996 -0.00003 -0.00373 -0.00179 -0.00552 -1.67547 D31 0.35620 0.00002 -0.00459 -0.00149 -0.00607 0.35013 D32 2.48564 -0.00001 -0.00423 -0.00165 -0.00589 2.47975 D33 0.00437 0.00000 0.00009 -0.00006 0.00003 0.00440 D34 -3.13594 0.00000 -0.00003 0.00011 0.00007 -3.13587 D35 3.13734 -0.00001 0.00017 -0.00007 0.00009 3.13744 D36 -0.00297 0.00000 0.00004 0.00010 0.00014 -0.00283 D37 -1.11202 -0.00003 0.00115 0.00077 0.00192 -1.11010 D38 3.06891 -0.00003 0.00090 0.00061 0.00151 3.07042 D39 1.04628 0.00000 0.00126 0.00065 0.00191 1.04819 D40 0.38533 0.00006 0.00585 0.00258 0.00843 0.39377 D41 2.36764 0.00002 0.00572 0.00270 0.00841 2.37606 D42 -1.75453 0.00006 0.00521 0.00276 0.00797 -1.74656 D43 0.22778 0.00003 0.00507 0.00288 0.00795 0.23573 D44 2.56307 0.00005 0.00618 0.00249 0.00866 2.57173 D45 -1.73781 0.00001 0.00604 0.00260 0.00865 -1.72916 D46 0.49150 -0.00003 -0.00473 -0.00221 -0.00695 0.48455 D47 -1.40742 -0.00007 -0.00478 -0.00240 -0.00717 -1.41459 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.021811 0.001800 NO RMS Displacement 0.003812 0.001200 NO Predicted change in Energy=-1.065597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459437 -1.775603 0.115896 2 6 0 -4.067774 -1.724025 0.013097 3 6 0 -3.410042 -0.488813 -0.044462 4 6 0 -4.151561 0.708048 0.001264 5 6 0 -5.550176 0.645786 0.123780 6 6 0 -6.198529 -0.589134 0.177948 7 1 0 -1.416733 -1.370869 0.185835 8 1 0 -5.967343 -2.737546 0.153188 9 1 0 -3.492689 -2.648731 -0.020177 10 6 0 -1.910360 -0.421342 -0.104551 11 6 0 -3.475318 2.023183 -0.118906 12 1 0 -6.133526 1.563514 0.168811 13 1 0 -7.283377 -0.628299 0.267567 14 1 0 -3.294703 2.258706 -1.191797 15 1 0 -1.538766 -0.112367 -1.100811 16 1 0 -4.105827 2.854479 0.248280 17 16 0 -1.872237 2.117448 0.779502 18 8 0 -1.445479 0.496842 0.891866 19 8 0 -0.990338 2.790855 -0.177220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396407 0.000000 3 C 2.425193 1.400597 0.000000 4 C 2.809306 2.433544 1.408694 0.000000 5 C 2.423101 2.797458 2.428125 1.405350 0.000000 6 C 1.399220 2.419767 2.799141 2.429810 1.395824 7 H 4.063515 2.680033 2.191881 3.440240 4.599576 8 H 1.088437 2.157595 3.411108 3.897726 3.409081 9 H 2.156146 1.089454 2.161635 3.420897 3.886877 10 C 3.805071 2.522947 1.502401 2.511912 3.799889 11 C 4.292159 3.796050 2.513947 1.483687 2.502229 12 H 3.406889 3.885806 3.416855 2.165197 1.088370 13 H 2.160108 3.406680 3.888385 3.415407 2.155911 14 H 4.761489 4.232204 2.979688 2.135917 3.069105 15 H 4.429265 3.199080 2.181572 2.952008 4.262139 16 H 4.825706 4.584698 3.427451 2.161082 2.641963 17 S 5.335187 4.490510 3.136297 2.790588 4.015345 18 O 4.677391 3.546959 2.389087 2.856687 4.178597 19 O 6.396194 5.467264 4.077844 3.789891 5.048172 6 7 8 9 10 6 C 0.000000 7 H 4.845281 0.000000 8 H 2.160957 4.751518 0.000000 9 H 3.406283 2.446419 2.482309 0.000000 10 C 4.300739 1.108870 4.678712 2.733522 0.000000 11 C 3.785261 3.981235 5.380406 4.672989 2.902586 12 H 2.153648 5.555091 4.304298 4.975213 4.674347 13 H 1.089247 5.914017 2.488765 4.305143 5.389862 14 H 4.291690 4.312593 5.823618 5.049240 3.206426 15 H 4.855505 1.803934 5.298715 3.379160 1.107285 16 H 4.030238 5.008861 5.894492 5.543764 3.959239 17 S 5.138508 3.567672 6.382252 5.097236 2.688580 18 O 4.927526 1.996910 5.608402 3.862321 1.432489 19 O 6.218981 4.199235 7.446004 5.989617 3.342145 11 12 13 14 15 11 C 0.000000 12 H 2.712959 0.000000 13 H 4.656289 2.477085 0.000000 14 H 1.113189 3.223889 5.135568 0.000000 15 H 3.045480 5.052954 5.927832 2.951878 0.000000 16 H 1.106083 2.405093 4.714545 1.756898 4.148738 17 S 1.840079 4.340320 6.089469 2.435033 2.935789 18 O 2.733427 4.861933 5.978021 3.296278 2.085809 19 O 2.601508 5.298914 7.175708 2.573450 3.095560 16 17 18 19 16 H 0.000000 17 S 2.411293 0.000000 18 O 3.612493 1.679617 0.000000 19 O 3.145054 1.465107 2.571497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169598 0.457986 0.077761 2 6 0 2.059178 1.285392 -0.102012 3 6 0 0.778238 0.731235 -0.219385 4 6 0 0.605337 -0.665386 -0.156340 5 6 0 1.726767 -1.488421 0.043704 6 6 0 3.000406 -0.928695 0.157173 7 1 0 -0.235595 2.669652 -0.081463 8 1 0 4.164206 0.892098 0.161410 9 1 0 2.190952 2.365836 -0.148790 10 6 0 -0.428579 1.614553 -0.362739 11 6 0 -0.736529 -1.271552 -0.338778 12 1 0 1.605146 -2.568358 0.102806 13 1 0 3.864845 -1.574318 0.306760 14 1 0 -0.965561 -1.363013 -1.424305 15 1 0 -0.856444 1.586567 -1.383635 16 1 0 -0.785071 -2.307343 0.046190 17 16 0 -2.093150 -0.326218 0.468572 18 8 0 -1.418990 1.207462 0.588780 19 8 0 -3.148331 -0.319000 -0.547834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253375 0.6884265 0.5672449 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 341.1096035330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000077 0.000143 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789635485872E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204759 -0.000087269 -0.000025353 2 6 -0.000248896 -0.000065645 0.000033324 3 6 0.000154744 0.000268781 0.000018430 4 6 -0.000012501 -0.000140141 0.000039410 5 6 -0.000150587 -0.000153937 0.000018075 6 6 0.000023338 0.000183645 0.000014831 7 1 -0.000007186 0.000040742 -0.000003084 8 1 -0.000037218 0.000028953 0.000011045 9 1 0.000031186 -0.000003008 -0.000004503 10 6 -0.000050992 -0.000132960 -0.000162773 11 6 -0.000243204 0.000152759 -0.000254117 12 1 0.000019797 0.000015665 -0.000016088 13 1 0.000001217 -0.000049276 -0.000010538 14 1 0.000041475 -0.000093244 -0.000017710 15 1 -0.000018904 -0.000007178 0.000079006 16 1 0.000003757 0.000031536 0.000055080 17 16 0.000245929 -0.000283312 0.000237511 18 8 0.000006713 0.000279874 -0.000014584 19 8 0.000036573 0.000014016 0.000002036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283312 RMS 0.000119771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308595 RMS 0.000056709 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -1.96D-06 DEPred=-1.07D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 4.2040D+00 8.3987D-02 Trust test= 1.84D+00 RLast= 2.80D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 0 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00612 0.01137 0.01503 0.01680 Eigenvalues --- 0.02031 0.02107 0.02191 0.02217 0.02325 Eigenvalues --- 0.02360 0.03494 0.04374 0.06274 0.06513 Eigenvalues --- 0.07017 0.09087 0.10511 0.10876 0.11518 Eigenvalues --- 0.12341 0.12844 0.15390 0.15996 0.16038 Eigenvalues --- 0.16115 0.17352 0.19819 0.21999 0.22511 Eigenvalues --- 0.23832 0.24782 0.28565 0.31064 0.33362 Eigenvalues --- 0.33612 0.33689 0.33869 0.34065 0.35220 Eigenvalues --- 0.36545 0.37422 0.40587 0.42511 0.45698 Eigenvalues --- 0.46383 0.48455 0.50520 0.55655 0.64772 Eigenvalues --- 0.85689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.04036411D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.74393 -2.72415 0.47727 0.64193 -0.13897 Iteration 1 RMS(Cart)= 0.00524826 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63883 -0.00015 0.00016 -0.00009 0.00008 2.63890 R2 2.64414 0.00004 -0.00016 -0.00002 -0.00018 2.64396 R3 2.05685 -0.00001 0.00006 -0.00004 0.00002 2.05687 R4 2.64674 0.00011 -0.00016 -0.00006 -0.00022 2.64652 R5 2.05877 0.00002 -0.00001 0.00000 -0.00001 2.05876 R6 2.66205 -0.00007 0.00043 -0.00018 0.00025 2.66230 R7 2.83913 -0.00005 0.00004 -0.00009 -0.00005 2.83908 R8 2.65573 0.00009 -0.00018 -0.00004 -0.00022 2.65551 R9 2.80376 0.00010 -0.00001 0.00002 0.00001 2.80377 R10 2.63773 -0.00011 0.00017 -0.00007 0.00011 2.63783 R11 2.05672 0.00000 -0.00007 0.00003 -0.00003 2.05669 R12 2.05838 0.00000 0.00006 -0.00003 0.00003 2.05841 R13 2.09546 -0.00004 -0.00003 -0.00009 -0.00013 2.09534 R14 2.09247 -0.00008 0.00021 -0.00015 0.00006 2.09253 R15 2.70701 0.00007 -0.00036 0.00031 -0.00005 2.70696 R16 2.10362 0.00000 -0.00046 0.00002 -0.00044 2.10318 R17 2.09019 0.00004 0.00034 -0.00016 0.00018 2.09037 R18 3.47725 0.00031 0.00006 0.00037 0.00042 3.47767 R19 3.17402 -0.00025 0.00047 -0.00038 0.00009 3.17411 R20 2.76865 0.00003 -0.00013 -0.00012 -0.00025 2.76840 A1 2.09251 0.00000 0.00012 -0.00004 0.00008 2.09260 A2 2.09465 0.00005 -0.00001 0.00001 0.00000 2.09465 A3 2.09601 -0.00005 -0.00011 0.00003 -0.00008 2.09593 A4 2.09857 0.00003 -0.00017 0.00004 -0.00013 2.09844 A5 2.09090 0.00001 0.00012 -0.00004 0.00008 2.09098 A6 2.09371 -0.00004 0.00004 0.00001 0.00005 2.09376 A7 2.09528 -0.00004 0.00001 0.00002 0.00003 2.09531 A8 2.10599 -0.00006 0.00102 -0.00005 0.00098 2.10697 A9 2.08126 0.00011 -0.00102 0.00002 -0.00101 2.08024 A10 2.08180 0.00000 0.00014 -0.00003 0.00011 2.08191 A11 2.10663 -0.00008 -0.00120 -0.00010 -0.00131 2.10532 A12 2.09432 0.00008 0.00107 0.00013 0.00121 2.09553 A13 2.10000 0.00000 -0.00023 0.00004 -0.00019 2.09981 A14 2.09401 -0.00003 0.00010 -0.00001 0.00010 2.09411 A15 2.08914 0.00003 0.00013 -0.00004 0.00009 2.08923 A16 2.09801 0.00001 0.00013 -0.00003 0.00011 2.09812 A17 2.09352 -0.00005 -0.00016 0.00004 -0.00013 2.09340 A18 2.09165 0.00005 0.00003 -0.00001 0.00002 2.09167 A19 1.97733 0.00001 0.00041 -0.00017 0.00024 1.97757 A20 1.96438 0.00002 -0.00020 0.00014 -0.00006 1.96432 A21 1.90171 -0.00003 0.00004 -0.00011 -0.00008 1.90163 A22 1.90199 0.00000 -0.00055 0.00009 -0.00046 1.90153 A23 1.79491 -0.00002 0.00029 -0.00011 0.00018 1.79509 A24 1.91567 0.00001 0.00005 0.00015 0.00020 1.91587 A25 1.91724 0.00000 0.00067 0.00011 0.00078 1.91802 A26 1.96004 0.00003 0.00043 0.00032 0.00075 1.96079 A27 1.98553 -0.00008 -0.00116 -0.00062 -0.00180 1.98373 A28 1.82702 0.00004 -0.00027 0.00001 -0.00026 1.82676 A29 1.89481 0.00002 0.00033 0.00013 0.00046 1.89528 A30 1.87133 0.00000 0.00006 0.00011 0.00018 1.87151 A31 1.77684 0.00002 -0.00044 -0.00003 -0.00049 1.77635 A32 1.80198 0.00003 0.00044 -0.00042 0.00002 1.80200 A33 1.91158 -0.00004 -0.00017 0.00038 0.00022 1.91180 A34 2.08227 0.00002 0.00039 0.00057 0.00095 2.08322 D1 -0.01353 0.00000 -0.00019 0.00015 -0.00003 -0.01356 D2 3.12575 0.00000 -0.00013 -0.00005 -0.00018 3.12557 D3 3.13396 0.00000 -0.00043 0.00040 -0.00003 3.13393 D4 -0.00995 0.00000 -0.00038 0.00020 -0.00018 -0.01013 D5 0.01134 0.00000 0.00004 -0.00032 -0.00028 0.01106 D6 -3.13158 -0.00001 -0.00054 0.00033 -0.00020 -3.13178 D7 -3.13615 0.00000 0.00029 -0.00057 -0.00028 -3.13643 D8 0.00412 -0.00001 -0.00029 0.00009 -0.00020 0.00392 D9 0.00002 0.00000 0.00042 0.00011 0.00053 0.00055 D10 3.10240 0.00001 0.00061 -0.00027 0.00034 3.10274 D11 -3.13925 0.00000 0.00036 0.00032 0.00068 -3.13858 D12 -0.03688 0.00001 0.00055 -0.00006 0.00048 -0.03639 D13 0.01554 0.00000 -0.00050 -0.00021 -0.00071 0.01483 D14 -3.09416 0.00000 -0.00070 -0.00035 -0.00105 -3.09521 D15 -3.08739 -0.00001 -0.00073 0.00016 -0.00056 -3.08796 D16 0.08609 0.00000 -0.00093 0.00002 -0.00091 0.08519 D17 -0.28331 0.00000 0.00399 0.00034 0.00432 -0.27898 D18 1.88441 0.00002 0.00342 0.00043 0.00385 1.88826 D19 -2.26971 0.00003 0.00337 0.00064 0.00401 -2.26569 D20 2.81938 0.00000 0.00420 -0.00004 0.00416 2.82354 D21 -1.29608 0.00002 0.00363 0.00006 0.00369 -1.29240 D22 0.83298 0.00003 0.00358 0.00027 0.00385 0.83683 D23 -0.01776 0.00001 0.00035 0.00005 0.00040 -0.01736 D24 3.13242 0.00001 0.00047 -0.00009 0.00038 3.13279 D25 3.09217 0.00000 0.00051 0.00018 0.00070 3.09286 D26 -0.04084 0.00000 0.00063 0.00004 0.00067 -0.04017 D27 1.43400 -0.00004 -0.00559 -0.00179 -0.00739 1.42661 D28 -2.82358 0.00003 -0.00524 -0.00152 -0.00676 -2.83034 D29 -0.69396 -0.00001 -0.00571 -0.00160 -0.00731 -0.70127 D30 -1.67547 -0.00003 -0.00578 -0.00193 -0.00771 -1.68318 D31 0.35013 0.00004 -0.00543 -0.00166 -0.00708 0.34305 D32 2.47975 0.00000 -0.00590 -0.00174 -0.00764 2.47212 D33 0.00440 0.00000 -0.00012 0.00021 0.00009 0.00450 D34 -3.13587 0.00000 0.00045 -0.00044 0.00002 -3.13585 D35 3.13744 -0.00001 -0.00024 0.00036 0.00012 3.13755 D36 -0.00283 0.00000 0.00033 -0.00029 0.00004 -0.00279 D37 -1.11010 -0.00001 0.00167 0.00119 0.00287 -1.10724 D38 3.07042 0.00000 0.00102 0.00150 0.00253 3.07295 D39 1.04819 0.00000 0.00148 0.00139 0.00287 1.05106 D40 0.39377 0.00004 0.00898 0.00249 0.01148 0.40524 D41 2.37606 0.00000 0.00879 0.00276 0.01155 2.38760 D42 -1.74656 0.00008 0.00866 0.00268 0.01135 -1.73521 D43 0.23573 0.00005 0.00847 0.00295 0.01142 0.24715 D44 2.57173 0.00002 0.00878 0.00256 0.01134 2.58307 D45 -1.72916 -0.00001 0.00859 0.00282 0.01141 -1.71775 D46 0.48455 -0.00002 -0.00735 -0.00235 -0.00970 0.47485 D47 -1.41459 -0.00004 -0.00758 -0.00200 -0.00958 -1.42417 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.030732 0.001800 NO RMS Displacement 0.005252 0.001200 NO Predicted change in Energy=-6.732129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459806 -1.775652 0.118709 2 6 0 -4.068220 -1.724470 0.014150 3 6 0 -3.410557 -0.489479 -0.046027 4 6 0 -4.151957 0.707623 -0.000531 5 6 0 -5.550337 0.645792 0.123529 6 6 0 -6.198663 -0.589107 0.179929 7 1 0 -1.416018 -1.370579 0.178090 8 1 0 -5.967842 -2.737460 0.158018 9 1 0 -3.493255 -2.649275 -0.018309 10 6 0 -1.911059 -0.420712 -0.108502 11 6 0 -3.473921 2.021692 -0.122291 12 1 0 -6.133542 1.563617 0.168041 13 1 0 -7.283433 -0.628177 0.270727 14 1 0 -3.286554 2.253266 -1.194644 15 1 0 -1.541455 -0.108889 -1.104650 16 1 0 -4.105057 2.855576 0.238174 17 16 0 -1.876138 2.115262 0.786027 18 8 0 -1.445276 0.495108 0.889629 19 8 0 -0.991123 2.797994 -0.160958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396447 0.000000 3 C 2.425036 1.400480 0.000000 4 C 2.809154 2.433579 1.408828 0.000000 5 C 2.423141 2.797638 2.428219 1.405234 0.000000 6 C 1.399124 2.419777 2.799020 2.429626 1.395880 7 H 4.064460 2.680726 2.191975 3.440377 4.600144 8 H 1.088449 2.157640 3.410976 3.897586 3.409090 9 H 2.156226 1.089450 2.161556 3.420960 3.887051 10 C 3.805403 2.523523 1.502374 2.511259 3.799423 11 C 4.292044 3.795463 2.513128 1.483690 2.503005 12 H 3.406916 3.885969 3.416969 2.165138 1.088353 13 H 2.159959 3.406653 3.888282 3.415273 2.155988 14 H 4.762364 4.230198 2.976130 2.136315 3.073478 15 H 4.430371 3.200994 2.181531 2.949660 4.260177 16 H 4.826789 4.585670 3.428191 2.161684 2.642938 17 S 5.331717 4.488269 3.135512 2.789170 4.012230 18 O 4.676229 3.545818 2.388973 2.857213 4.178653 19 O 6.400436 5.472830 4.083424 3.792922 5.049687 6 7 8 9 10 6 C 0.000000 7 H 4.846071 0.000000 8 H 2.160829 4.752670 0.000000 9 H 3.406292 2.447152 2.482428 0.000000 10 C 4.300593 1.108804 4.679299 2.734588 0.000000 11 C 3.785740 3.979032 5.380311 4.672164 2.899667 12 H 2.153741 5.555596 4.304279 4.975369 4.673693 13 H 1.089264 5.914922 2.488484 4.305093 5.389736 14 H 4.295220 4.302970 5.824633 5.045929 3.197163 15 H 4.854930 1.803613 5.300625 3.382783 1.107318 16 H 4.031429 5.009484 5.895629 5.544679 3.958267 17 S 5.134705 3.568247 6.378507 5.095374 2.689343 18 O 4.926853 1.996980 5.606991 3.860791 1.432461 19 O 6.221505 4.203866 7.450553 5.996145 3.348001 11 12 13 14 15 11 C 0.000000 12 H 2.714353 0.000000 13 H 4.657108 2.477247 0.000000 14 H 1.112957 3.230769 5.140532 0.000000 15 H 3.039545 5.050177 5.927195 2.938238 0.000000 16 H 1.106178 2.405999 4.715895 1.756613 4.142859 17 S 1.840301 4.337247 6.085297 2.435441 2.938285 18 O 2.733101 4.862328 5.977364 3.290230 2.085955 19 O 2.601620 5.298717 7.177616 2.575701 3.105381 16 17 18 19 16 H 0.000000 17 S 2.411698 0.000000 18 O 3.615333 1.679665 0.000000 19 O 3.139937 1.464975 2.571628 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169376 0.456392 0.082410 2 6 0 2.060020 1.284803 -0.099606 3 6 0 0.779235 0.731544 -0.221430 4 6 0 0.605252 -0.665149 -0.159990 5 6 0 1.725466 -1.489143 0.042087 6 6 0 2.999136 -0.930188 0.159625 7 1 0 -0.234869 2.670324 -0.089223 8 1 0 4.164040 0.889725 0.169514 9 1 0 2.192560 2.365228 -0.144508 10 6 0 -0.427465 1.614491 -0.367736 11 6 0 -0.737397 -1.268483 -0.346048 12 1 0 1.603031 -2.569056 0.099619 13 1 0 3.862866 -1.576425 0.310769 14 1 0 -0.968128 -1.351588 -1.431650 15 1 0 -0.854485 1.584142 -1.388954 16 1 0 -0.787688 -2.307105 0.031265 17 16 0 -2.090351 -0.325657 0.470836 18 8 0 -1.418448 1.209594 0.584081 19 8 0 -3.153233 -0.322138 -0.537342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256466 0.6884628 0.5672547 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 341.1051102041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000104 0.000159 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789658715792E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209245 -0.000137557 -0.000025101 2 6 -0.000204006 -0.000085177 0.000030597 3 6 0.000128997 0.000346745 0.000025879 4 6 0.000024955 -0.000114746 0.000001256 5 6 -0.000130400 -0.000122110 0.000019770 6 6 -0.000023061 0.000220010 0.000019478 7 1 -0.000000114 0.000022205 0.000035646 8 1 -0.000028792 0.000023279 0.000009485 9 1 0.000029042 -0.000007739 -0.000014966 10 6 -0.000025790 -0.000162085 -0.000215363 11 6 -0.000320896 0.000159723 -0.000116131 12 1 0.000017415 0.000020476 -0.000013222 13 1 0.000002072 -0.000034886 -0.000010409 14 1 0.000045150 -0.000086774 -0.000075943 15 1 -0.000027105 0.000016292 0.000109361 16 1 0.000019278 -0.000038964 0.000034410 17 16 0.000203600 -0.000277165 0.000191481 18 8 0.000018411 0.000224719 0.000020311 19 8 0.000062001 0.000033754 -0.000026539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346745 RMS 0.000119297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288014 RMS 0.000054095 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 DE= -2.32D-06 DEPred=-6.73D-07 R= 3.45D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 4.2040D+00 1.1331D-01 Trust test= 3.45D+00 RLast= 3.78D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00611 0.01084 0.01488 0.01682 Eigenvalues --- 0.02026 0.02104 0.02196 0.02217 0.02320 Eigenvalues --- 0.02367 0.03519 0.04392 0.06077 0.06664 Eigenvalues --- 0.07191 0.09073 0.10444 0.10766 0.11532 Eigenvalues --- 0.12217 0.12884 0.15122 0.15997 0.16040 Eigenvalues --- 0.16064 0.17114 0.20081 0.21984 0.22478 Eigenvalues --- 0.23830 0.24806 0.28489 0.31291 0.31774 Eigenvalues --- 0.33626 0.33689 0.33733 0.33877 0.35298 Eigenvalues --- 0.36624 0.37408 0.40586 0.42561 0.45749 Eigenvalues --- 0.46897 0.48804 0.50432 0.53176 0.59136 Eigenvalues --- 0.86213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.81990053D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30280 -1.23842 -1.72772 2.40352 -0.74018 Iteration 1 RMS(Cart)= 0.00463220 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63890 -0.00012 -0.00034 0.00001 -0.00033 2.63858 R2 2.64396 0.00012 0.00026 0.00019 0.00045 2.64441 R3 2.05687 -0.00001 -0.00003 0.00002 -0.00001 2.05686 R4 2.64652 0.00012 0.00025 0.00009 0.00035 2.64687 R5 2.05876 0.00002 0.00011 -0.00002 0.00009 2.05885 R6 2.66230 -0.00009 -0.00009 -0.00005 -0.00015 2.66215 R7 2.83908 -0.00003 -0.00005 -0.00006 -0.00011 2.83896 R8 2.65551 0.00007 0.00003 0.00011 0.00014 2.65565 R9 2.80377 0.00000 -0.00003 -0.00008 -0.00011 2.80366 R10 2.63783 -0.00010 -0.00029 0.00001 -0.00028 2.63755 R11 2.05669 0.00001 0.00003 0.00000 0.00003 2.05671 R12 2.05841 0.00000 0.00002 0.00000 0.00002 2.05843 R13 2.09534 -0.00001 -0.00022 0.00014 -0.00007 2.09526 R14 2.09253 -0.00010 -0.00028 -0.00005 -0.00032 2.09220 R15 2.70696 0.00006 0.00035 -0.00002 0.00033 2.70729 R16 2.10318 0.00006 -0.00037 0.00018 -0.00019 2.10300 R17 2.09037 -0.00003 0.00000 -0.00018 -0.00018 2.09019 R18 3.47767 0.00029 0.00139 0.00002 0.00141 3.47907 R19 3.17411 -0.00020 -0.00064 0.00017 -0.00047 3.17363 R20 2.76840 0.00007 -0.00019 0.00010 -0.00009 2.76832 A1 2.09260 0.00000 0.00001 0.00004 0.00005 2.09265 A2 2.09465 0.00004 0.00038 -0.00001 0.00037 2.09502 A3 2.09593 -0.00004 -0.00039 -0.00003 -0.00042 2.09551 A4 2.09844 0.00002 0.00003 -0.00005 -0.00001 2.09843 A5 2.09098 0.00001 0.00020 0.00006 0.00026 2.09124 A6 2.09376 -0.00003 -0.00024 -0.00001 -0.00025 2.09351 A7 2.09531 -0.00004 -0.00017 0.00000 -0.00017 2.09514 A8 2.10697 -0.00009 0.00035 -0.00017 0.00018 2.10715 A9 2.08024 0.00013 -0.00019 0.00019 0.00000 2.08024 A10 2.08191 0.00003 0.00021 0.00008 0.00029 2.08220 A11 2.10532 -0.00008 -0.00125 -0.00012 -0.00137 2.10395 A12 2.09553 0.00004 0.00106 0.00003 0.00109 2.09662 A13 2.09981 -0.00001 -0.00013 -0.00006 -0.00019 2.09962 A14 2.09411 -0.00002 -0.00018 -0.00003 -0.00022 2.09389 A15 2.08923 0.00003 0.00031 0.00009 0.00040 2.08964 A16 2.09812 0.00000 0.00007 -0.00002 0.00005 2.09816 A17 2.09340 -0.00003 -0.00042 0.00002 -0.00040 2.09300 A18 2.09167 0.00004 0.00035 0.00000 0.00035 2.09203 A19 1.97757 0.00002 0.00051 -0.00012 0.00039 1.97796 A20 1.96432 0.00002 0.00034 -0.00009 0.00025 1.96456 A21 1.90163 -0.00004 -0.00060 0.00021 -0.00039 1.90123 A22 1.90153 0.00002 0.00002 0.00032 0.00034 1.90187 A23 1.79509 -0.00002 -0.00030 0.00006 -0.00024 1.79485 A24 1.91587 0.00000 -0.00004 -0.00038 -0.00042 1.91545 A25 1.91802 -0.00002 0.00040 -0.00009 0.00031 1.91833 A26 1.96079 0.00002 0.00062 0.00014 0.00076 1.96155 A27 1.98373 -0.00007 -0.00176 -0.00032 -0.00207 1.98165 A28 1.82676 0.00005 0.00087 0.00013 0.00100 1.82776 A29 1.89528 0.00002 0.00020 -0.00011 0.00008 1.89536 A30 1.87151 0.00002 -0.00013 0.00028 0.00015 1.87166 A31 1.77635 0.00004 -0.00019 0.00022 0.00003 1.77638 A32 1.80200 0.00003 -0.00009 0.00022 0.00014 1.80214 A33 1.91180 -0.00003 0.00046 -0.00045 0.00002 1.91181 A34 2.08322 -0.00002 0.00065 0.00009 0.00073 2.08396 D1 -0.01356 0.00000 0.00030 -0.00014 0.00016 -0.01340 D2 3.12557 0.00001 -0.00004 0.00044 0.00040 3.12597 D3 3.13393 0.00000 0.00052 -0.00040 0.00012 3.13404 D4 -0.01013 0.00001 0.00019 0.00018 0.00036 -0.00977 D5 0.01106 0.00000 -0.00067 0.00043 -0.00024 0.01082 D6 -3.13178 -0.00001 -0.00027 -0.00033 -0.00060 -3.13238 D7 -3.13643 0.00000 -0.00089 0.00069 -0.00019 -3.13662 D8 0.00392 -0.00001 -0.00049 -0.00007 -0.00056 0.00336 D9 0.00055 -0.00001 0.00060 -0.00035 0.00024 0.00079 D10 3.10274 0.00000 0.00022 0.00009 0.00031 3.10304 D11 -3.13858 -0.00001 0.00093 -0.00094 0.00000 -3.13858 D12 -0.03639 0.00000 0.00055 -0.00049 0.00006 -0.03633 D13 0.01483 0.00001 -0.00111 0.00055 -0.00056 0.01427 D14 -3.09521 0.00001 -0.00167 0.00071 -0.00095 -3.09617 D15 -3.08796 0.00000 -0.00075 0.00012 -0.00063 -3.08858 D16 0.08519 0.00001 -0.00130 0.00028 -0.00102 0.08416 D17 -0.27898 -0.00002 0.00353 -0.00048 0.00305 -0.27593 D18 1.88826 0.00004 0.00423 -0.00022 0.00401 1.89228 D19 -2.26569 0.00002 0.00398 -0.00061 0.00337 -2.26233 D20 2.82354 -0.00002 0.00315 -0.00004 0.00311 2.82665 D21 -1.29240 0.00004 0.00385 0.00022 0.00407 -1.28833 D22 0.83683 0.00002 0.00360 -0.00017 0.00343 0.84026 D23 -0.01736 0.00000 0.00075 -0.00026 0.00048 -0.01688 D24 3.13279 0.00001 0.00062 0.00009 0.00071 3.13350 D25 3.09286 -0.00001 0.00126 -0.00042 0.00083 3.09369 D26 -0.04017 0.00000 0.00112 -0.00007 0.00106 -0.03912 D27 1.42661 -0.00003 -0.00596 -0.00121 -0.00716 1.41945 D28 -2.83034 0.00002 -0.00425 -0.00101 -0.00526 -2.83560 D29 -0.70127 0.00001 -0.00527 -0.00077 -0.00604 -0.70732 D30 -1.68318 -0.00003 -0.00650 -0.00105 -0.00755 -1.69073 D31 0.34305 0.00003 -0.00479 -0.00086 -0.00564 0.33740 D32 2.47212 0.00002 -0.00581 -0.00062 -0.00643 2.46569 D33 0.00450 0.00000 0.00014 -0.00023 -0.00009 0.00441 D34 -3.13585 0.00001 -0.00026 0.00054 0.00028 -3.13557 D35 3.13755 -0.00001 0.00027 -0.00058 -0.00031 3.13724 D36 -0.00279 0.00000 -0.00013 0.00018 0.00005 -0.00274 D37 -1.10724 0.00001 0.00205 0.00111 0.00316 -1.10408 D38 3.07295 0.00002 0.00189 0.00112 0.00302 3.07596 D39 1.05106 0.00001 0.00205 0.00089 0.00293 1.05399 D40 0.40524 0.00000 0.00883 0.00124 0.01007 0.41531 D41 2.38760 -0.00001 0.00923 0.00091 0.01014 2.39774 D42 -1.73521 0.00007 0.00937 0.00165 0.01102 -1.72419 D43 0.24715 0.00005 0.00977 0.00132 0.01109 0.25824 D44 2.58307 -0.00001 0.00833 0.00141 0.00974 2.59282 D45 -1.71775 -0.00002 0.00874 0.00108 0.00982 -1.70793 D46 0.47485 0.00001 -0.00732 -0.00144 -0.00876 0.46609 D47 -1.42417 -0.00003 -0.00730 -0.00163 -0.00893 -1.43311 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.027530 0.001800 NO RMS Displacement 0.004635 0.001200 NO Predicted change in Energy=-2.777265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459837 -1.775706 0.121402 2 6 0 -4.068557 -1.724565 0.015078 3 6 0 -3.410988 -0.489432 -0.047444 4 6 0 -4.152571 0.707475 -0.002203 5 6 0 -5.550908 0.645832 0.123269 6 6 0 -6.198901 -0.588972 0.181888 7 1 0 -1.415668 -1.370517 0.171582 8 1 0 -5.968099 -2.737308 0.162665 9 1 0 -3.493318 -2.649260 -0.017198 10 6 0 -1.911661 -0.420366 -0.112253 11 6 0 -3.473127 2.020619 -0.125361 12 1 0 -6.133882 1.563862 0.166894 13 1 0 -7.283593 -0.628495 0.273505 14 1 0 -3.279337 2.248034 -1.197359 15 1 0 -1.543568 -0.105671 -1.107867 16 1 0 -4.104452 2.856559 0.229672 17 16 0 -1.879443 2.112806 0.791765 18 8 0 -1.444789 0.493438 0.887467 19 8 0 -0.991514 2.803798 -0.146389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396274 0.000000 3 C 2.425035 1.400664 0.000000 4 C 2.808988 2.433552 1.408751 0.000000 5 C 2.423251 2.797829 2.428420 1.405307 0.000000 6 C 1.399362 2.419868 2.799100 2.429429 1.395733 7 H 4.064727 2.680982 2.192165 3.440769 4.600892 8 H 1.088444 2.157706 3.411145 3.897416 3.408993 9 H 2.156270 1.089496 2.161608 3.420893 3.887291 10 C 3.805403 2.523756 1.502315 2.511138 3.799522 11 C 4.291852 3.794820 2.512028 1.483630 2.503803 12 H 3.407216 3.886176 3.417032 2.165083 1.088367 13 H 2.159934 3.406555 3.888370 3.415279 2.156079 14 H 4.762793 4.227813 2.972096 2.136412 3.077523 15 H 4.431398 3.202716 2.181520 2.947983 4.259018 16 H 4.827699 4.586288 3.428315 2.162093 2.644026 17 S 5.328146 4.485630 3.133934 2.787912 4.009808 18 O 4.675091 3.544679 2.388729 2.858217 4.179406 19 O 6.403865 5.477256 4.087665 3.795740 5.051495 6 7 8 9 10 6 C 0.000000 7 H 4.846673 0.000000 8 H 2.160784 4.753192 0.000000 9 H 3.406552 2.446927 2.482870 0.000000 10 C 4.300624 1.108764 4.679582 2.734710 0.000000 11 C 3.786054 3.977577 5.380122 4.671174 2.897715 12 H 2.153867 5.556271 4.304366 4.975627 4.673567 13 H 1.089272 5.915533 2.487952 4.305135 5.389785 14 H 4.298229 4.294319 5.825181 5.042028 3.188785 15 H 4.854809 1.803659 5.302476 3.385400 1.107147 16 H 4.032453 5.010101 5.896526 5.545130 3.957712 17 S 5.131205 3.568369 6.374675 5.092768 2.689841 18 O 4.926563 1.996915 5.605657 3.858942 1.432636 19 O 6.223787 4.207840 7.454245 6.000962 3.353069 11 12 13 14 15 11 C 0.000000 12 H 2.715448 0.000000 13 H 4.657956 2.477828 0.000000 14 H 1.112857 3.236928 5.145088 0.000000 15 H 3.034736 5.048103 5.927009 2.925889 0.000000 16 H 1.106082 2.406988 4.717463 1.757139 4.137867 17 S 1.841045 4.334981 6.081790 2.436104 2.939907 18 O 2.733542 4.863396 5.977233 3.284915 2.085676 19 O 2.602348 5.299012 7.179638 2.578283 3.113553 16 17 18 19 16 H 0.000000 17 S 2.412423 0.000000 18 O 3.618127 1.679415 0.000000 19 O 3.136015 1.464930 2.571397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168827 0.455743 0.086677 2 6 0 2.060251 1.284430 -0.097491 3 6 0 0.779535 0.731435 -0.223275 4 6 0 0.605360 -0.665220 -0.163303 5 6 0 1.724909 -1.489795 0.040599 6 6 0 2.998189 -0.931135 0.161950 7 1 0 -0.234445 2.670802 -0.095666 8 1 0 4.163473 0.888446 0.177002 9 1 0 2.192861 2.364938 -0.141279 10 6 0 -0.426687 1.614469 -0.372365 11 6 0 -0.737730 -1.266435 -0.352532 12 1 0 1.601842 -2.569747 0.096290 13 1 0 3.861761 -1.577328 0.314234 14 1 0 -0.969884 -1.341376 -1.438322 15 1 0 -0.853409 1.581850 -1.393453 16 1 0 -0.789514 -2.307147 0.018486 17 16 0 -2.087616 -0.325162 0.472853 18 8 0 -1.418358 1.211424 0.579784 19 8 0 -3.157486 -0.325023 -0.527846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255820 0.6885414 0.5672829 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 341.0990532472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000094 0.000070 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789675906075E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084907 -0.000030287 -0.000005402 2 6 -0.000078170 -0.000036142 0.000003936 3 6 0.000009859 0.000154396 0.000003714 4 6 0.000067890 -0.000077807 -0.000005434 5 6 -0.000053396 -0.000054704 0.000007097 6 6 0.000003886 0.000079529 -0.000010213 7 1 -0.000010780 0.000003706 0.000021089 8 1 -0.000006757 0.000009703 0.000004700 9 1 0.000005835 0.000003219 -0.000005070 10 6 -0.000008749 -0.000055615 -0.000085034 11 6 -0.000163675 0.000078962 -0.000000054 12 1 0.000009966 0.000004895 0.000001573 13 1 0.000007140 -0.000009160 0.000004413 14 1 0.000016705 -0.000025021 -0.000049543 15 1 -0.000013710 0.000002937 0.000037315 16 1 0.000025255 -0.000045007 -0.000007222 17 16 0.000093507 -0.000106815 0.000080706 18 8 -0.000002976 0.000083388 0.000027200 19 8 0.000013263 0.000019823 -0.000023772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163675 RMS 0.000051341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108553 RMS 0.000022638 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 DE= -1.72D-06 DEPred=-2.78D-07 R= 6.19D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 4.2040D+00 1.0243D-01 Trust test= 6.19D+00 RLast= 3.41D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00612 0.01113 0.01495 0.01686 Eigenvalues --- 0.02023 0.02096 0.02192 0.02219 0.02312 Eigenvalues --- 0.02383 0.03549 0.04426 0.05577 0.06565 Eigenvalues --- 0.06968 0.09118 0.10496 0.10707 0.11517 Eigenvalues --- 0.12047 0.12953 0.14744 0.15978 0.16002 Eigenvalues --- 0.16047 0.16611 0.20388 0.21970 0.22460 Eigenvalues --- 0.23803 0.24778 0.25167 0.30149 0.31339 Eigenvalues --- 0.33637 0.33668 0.33691 0.33891 0.35425 Eigenvalues --- 0.36806 0.37382 0.39161 0.40838 0.42753 Eigenvalues --- 0.46109 0.47011 0.48916 0.52290 0.57746 Eigenvalues --- 0.85258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.00924332D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31376 -0.17252 -0.86586 1.09803 -0.37341 Iteration 1 RMS(Cart)= 0.00041445 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00006 -0.00022 -0.00005 -0.00027 2.63830 R2 2.64441 0.00002 0.00024 -0.00004 0.00020 2.64461 R3 2.05686 -0.00001 -0.00003 0.00000 -0.00003 2.05684 R4 2.64687 0.00003 0.00021 0.00006 0.00026 2.64714 R5 2.05885 0.00000 0.00005 -0.00003 0.00002 2.05887 R6 2.66215 -0.00008 -0.00026 -0.00005 -0.00031 2.66184 R7 2.83896 -0.00003 -0.00014 0.00006 -0.00008 2.83888 R8 2.65565 0.00002 0.00014 0.00003 0.00017 2.65582 R9 2.80366 -0.00002 -0.00003 -0.00003 -0.00006 2.80360 R10 2.63755 -0.00006 -0.00019 -0.00006 -0.00025 2.63730 R11 2.05671 0.00000 0.00004 -0.00003 0.00002 2.05673 R12 2.05843 -0.00001 -0.00001 -0.00001 -0.00003 2.05840 R13 2.09526 0.00000 -0.00003 0.00001 -0.00003 2.09523 R14 2.09220 -0.00004 -0.00023 0.00002 -0.00021 2.09200 R15 2.70729 0.00003 0.00029 -0.00002 0.00027 2.70756 R16 2.10300 0.00005 0.00006 0.00002 0.00008 2.10308 R17 2.09019 -0.00005 -0.00019 -0.00008 -0.00028 2.08991 R18 3.47907 0.00011 0.00063 0.00010 0.00073 3.47980 R19 3.17363 -0.00007 -0.00041 -0.00003 -0.00044 3.17319 R20 2.76832 0.00003 -0.00001 0.00004 0.00003 2.76834 A1 2.09265 0.00000 -0.00004 0.00003 -0.00001 2.09264 A2 2.09502 0.00001 0.00017 0.00002 0.00019 2.09521 A3 2.09551 -0.00001 -0.00013 -0.00005 -0.00018 2.09532 A4 2.09843 0.00000 0.00007 -0.00004 0.00003 2.09846 A5 2.09124 0.00001 0.00006 0.00005 0.00011 2.09135 A6 2.09351 -0.00001 -0.00013 -0.00001 -0.00014 2.09338 A7 2.09514 -0.00001 -0.00006 0.00000 -0.00006 2.09508 A8 2.10715 -0.00004 -0.00034 0.00006 -0.00028 2.10687 A9 2.08024 0.00004 0.00040 -0.00007 0.00033 2.08057 A10 2.08220 0.00001 0.00005 0.00001 0.00006 2.08225 A11 2.10395 0.00000 -0.00007 -0.00001 -0.00008 2.10387 A12 2.09662 0.00000 0.00003 0.00000 0.00002 2.09664 A13 2.09962 0.00000 0.00002 -0.00003 0.00000 2.09962 A14 2.09389 -0.00001 -0.00014 -0.00003 -0.00017 2.09372 A15 2.08964 0.00001 0.00011 0.00006 0.00017 2.08981 A16 2.09816 0.00000 -0.00003 0.00002 -0.00001 2.09815 A17 2.09300 -0.00001 -0.00012 -0.00004 -0.00016 2.09283 A18 2.09203 0.00001 0.00015 0.00002 0.00018 2.09220 A19 1.97796 0.00000 0.00000 -0.00004 -0.00005 1.97792 A20 1.96456 0.00000 0.00014 0.00004 0.00018 1.96474 A21 1.90123 -0.00001 -0.00018 0.00003 -0.00014 1.90109 A22 1.90187 0.00001 0.00032 0.00003 0.00035 1.90221 A23 1.79485 -0.00001 -0.00016 -0.00005 -0.00022 1.79464 A24 1.91545 0.00000 -0.00016 -0.00001 -0.00017 1.91528 A25 1.91833 -0.00001 -0.00010 -0.00003 -0.00014 1.91819 A26 1.96155 0.00001 0.00014 0.00006 0.00020 1.96175 A27 1.98165 -0.00003 -0.00039 -0.00002 -0.00039 1.98126 A28 1.82776 0.00001 0.00054 0.00002 0.00056 1.82832 A29 1.89536 0.00001 -0.00008 -0.00011 -0.00020 1.89516 A30 1.87166 0.00001 -0.00004 0.00007 0.00003 1.87169 A31 1.77638 0.00001 0.00016 -0.00009 0.00009 1.77647 A32 1.80214 -0.00001 -0.00019 -0.00007 -0.00026 1.80187 A33 1.91181 0.00001 0.00006 0.00022 0.00027 1.91209 A34 2.08396 -0.00001 0.00015 0.00000 0.00016 2.08412 D1 -0.01340 0.00000 0.00012 0.00006 0.00018 -0.01322 D2 3.12597 0.00000 0.00027 -0.00014 0.00013 3.12610 D3 3.13404 0.00000 0.00015 0.00012 0.00027 3.13431 D4 -0.00977 0.00000 0.00030 -0.00008 0.00022 -0.00955 D5 0.01082 0.00000 -0.00010 0.00002 -0.00007 0.01075 D6 -3.13238 0.00000 -0.00014 0.00018 0.00004 -3.13234 D7 -3.13662 0.00000 -0.00012 -0.00004 -0.00016 -3.13679 D8 0.00336 0.00000 -0.00016 0.00011 -0.00005 0.00331 D9 0.00079 0.00000 -0.00004 -0.00013 -0.00016 0.00063 D10 3.10304 -0.00001 0.00002 -0.00038 -0.00036 3.10269 D11 -3.13858 0.00000 -0.00018 0.00007 -0.00011 -3.13869 D12 -0.03633 0.00000 -0.00012 -0.00018 -0.00030 -0.03663 D13 0.01427 0.00000 -0.00007 0.00012 0.00005 0.01432 D14 -3.09617 0.00001 -0.00013 0.00013 -0.00001 -3.09617 D15 -3.08858 0.00001 -0.00012 0.00036 0.00025 -3.08834 D16 0.08416 0.00001 -0.00018 0.00037 0.00019 0.08436 D17 -0.27593 -0.00001 -0.00028 0.00002 -0.00026 -0.27619 D18 1.89228 0.00001 0.00027 0.00005 0.00032 1.89260 D19 -2.26233 0.00001 0.00004 0.00008 0.00012 -2.26221 D20 2.82665 -0.00001 -0.00023 -0.00023 -0.00046 2.82619 D21 -1.28833 0.00001 0.00032 -0.00019 0.00012 -1.28820 D22 0.84026 0.00001 0.00009 -0.00016 -0.00008 0.84018 D23 -0.01688 0.00000 0.00010 -0.00004 0.00006 -0.01682 D24 3.13350 0.00000 0.00019 -0.00019 0.00000 3.13349 D25 3.09369 0.00000 0.00016 -0.00005 0.00011 3.09380 D26 -0.03912 0.00000 0.00025 -0.00020 0.00005 -0.03907 D27 1.41945 -0.00001 -0.00059 -0.00050 -0.00108 1.41837 D28 -2.83560 0.00000 0.00010 -0.00045 -0.00035 -2.83595 D29 -0.70732 0.00000 -0.00013 -0.00032 -0.00045 -0.70777 D30 -1.69073 -0.00001 -0.00065 -0.00049 -0.00113 -1.69187 D31 0.33740 0.00000 0.00004 -0.00044 -0.00041 0.33700 D32 2.46569 0.00001 -0.00019 -0.00031 -0.00051 2.46518 D33 0.00441 0.00000 -0.00002 -0.00003 -0.00004 0.00436 D34 -3.13557 0.00000 0.00002 -0.00018 -0.00016 -3.13573 D35 3.13724 0.00000 -0.00011 0.00012 0.00002 3.13725 D36 -0.00274 0.00000 -0.00007 -0.00003 -0.00010 -0.00284 D37 -1.10408 0.00001 0.00059 -0.00012 0.00046 -1.10362 D38 3.07596 0.00002 0.00076 -0.00006 0.00070 3.07666 D39 1.05399 0.00000 0.00055 -0.00006 0.00048 1.05447 D40 0.41531 -0.00001 0.00054 0.00007 0.00061 0.41591 D41 2.39774 -0.00001 0.00059 0.00025 0.00084 2.39859 D42 -1.72419 0.00002 0.00099 0.00020 0.00119 -1.72300 D43 0.25824 0.00002 0.00105 0.00038 0.00143 0.25967 D44 2.59282 -0.00001 0.00043 0.00019 0.00062 2.59344 D45 -1.70793 -0.00001 0.00049 0.00037 0.00086 -1.70707 D46 0.46609 0.00000 -0.00069 0.00010 -0.00058 0.46551 D47 -1.43311 0.00001 -0.00056 0.00014 -0.00042 -1.43353 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001962 0.001800 NO RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-9.016944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459706 -1.775691 0.121536 2 6 0 -4.068603 -1.724459 0.014830 3 6 0 -3.411028 -0.489176 -0.047791 4 6 0 -4.152640 0.707517 -0.002445 5 6 0 -5.551042 0.645806 0.123287 6 6 0 -6.198894 -0.588910 0.182116 7 1 0 -1.416004 -1.370625 0.171653 8 1 0 -5.968053 -2.737218 0.163132 9 1 0 -3.493207 -2.649064 -0.017644 10 6 0 -1.911726 -0.420460 -0.112550 11 6 0 -3.473259 2.020651 -0.125690 12 1 0 -6.133902 1.563915 0.166983 13 1 0 -7.283535 -0.628676 0.274074 14 1 0 -3.278670 2.247434 -1.197721 15 1 0 -1.543382 -0.105680 -1.107925 16 1 0 -4.104448 2.856647 0.228998 17 16 0 -1.879581 2.112472 0.792260 18 8 0 -1.444820 0.493340 0.887359 19 8 0 -0.991714 2.804311 -0.145351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425052 1.400804 0.000000 4 C 2.808935 2.433488 1.408587 0.000000 5 C 2.423219 2.797775 2.428397 1.405399 0.000000 6 C 1.399470 2.419834 2.799107 2.429391 1.395599 7 H 4.064249 2.680685 2.192083 3.440663 4.600747 8 H 1.088430 2.157680 3.411240 3.897350 3.408861 9 H 2.156217 1.089509 2.161662 3.420777 3.887250 10 C 3.805209 2.523640 1.502272 2.511205 3.799627 11 C 4.291772 3.794737 2.511806 1.483600 2.503871 12 H 3.407282 3.886131 3.416922 2.165069 1.088375 13 H 2.159922 3.406426 3.888364 3.415316 2.156055 14 H 4.762656 4.227317 2.971345 2.136318 3.077979 15 H 4.431491 3.202774 2.181526 2.948153 4.259338 16 H 4.827714 4.586249 3.428115 2.162094 2.644169 17 S 5.327755 4.485337 3.133621 2.787876 4.009771 18 O 4.674858 3.544598 2.388684 2.858305 4.179487 19 O 6.403952 5.477468 4.087744 3.795842 5.051612 6 7 8 9 10 6 C 0.000000 7 H 4.846362 0.000000 8 H 2.160758 4.752767 0.000000 9 H 3.406593 2.446428 2.483004 0.000000 10 C 4.300583 1.108750 4.679440 2.734368 0.000000 11 C 3.785979 3.977621 5.380031 4.671008 2.897859 12 H 2.153859 5.556088 4.304331 4.975595 4.673613 13 H 1.089259 5.915142 2.487720 4.305073 5.389728 14 H 4.298431 4.293607 5.825072 5.041260 3.188070 15 H 4.855050 1.803782 5.302668 3.385164 1.107039 16 H 4.032464 5.010074 5.896498 5.545025 3.957791 17 S 5.130907 3.568196 6.374237 5.092343 2.689880 18 O 4.926444 1.996855 5.605412 3.858707 1.432777 19 O 6.223817 4.208397 7.454371 6.001089 3.353602 11 12 13 14 15 11 C 0.000000 12 H 2.715380 0.000000 13 H 4.657999 2.478019 0.000000 14 H 1.112899 3.237587 5.145595 0.000000 15 H 3.034880 5.048348 5.927294 2.925138 0.000000 16 H 1.105935 2.407008 4.717638 1.757435 4.137850 17 S 1.841433 4.334875 6.081540 2.436327 2.940056 18 O 2.733773 4.863390 5.977092 3.284419 2.085593 19 O 2.602417 5.298890 7.179717 2.578325 3.114311 16 17 18 19 16 H 0.000000 17 S 2.412694 0.000000 18 O 3.618325 1.679181 0.000000 19 O 3.135600 1.464944 2.571455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168661 0.455820 0.087010 2 6 0 2.060209 1.284342 -0.097565 3 6 0 0.779407 0.731250 -0.223603 4 6 0 0.605367 -0.665257 -0.163639 5 6 0 1.724970 -1.489839 0.040562 6 6 0 2.998067 -0.931174 0.162264 7 1 0 -0.234135 2.670722 -0.095494 8 1 0 4.163302 0.888404 0.177789 9 1 0 2.192665 2.364877 -0.141470 10 6 0 -0.426561 1.614564 -0.372673 11 6 0 -0.737651 -1.266482 -0.353113 12 1 0 1.601748 -2.569783 0.096225 13 1 0 3.861715 -1.577157 0.314917 14 1 0 -0.969938 -1.340347 -1.438991 15 1 0 -0.853456 1.582119 -1.393575 16 1 0 -0.789596 -2.307184 0.017470 17 16 0 -2.087414 -0.324963 0.473057 18 8 0 -1.418351 1.211482 0.579549 19 8 0 -3.157711 -0.325431 -0.527205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254758 0.6885662 0.5673025 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 341.0998705760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000005 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677949521E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019654 -0.000008650 -0.000000897 2 6 -0.000005500 -0.000013837 0.000002539 3 6 -0.000004825 0.000013139 0.000001380 4 6 0.000033859 -0.000013090 -0.000001838 5 6 -0.000023832 -0.000002013 0.000004832 6 6 -0.000004840 0.000020702 -0.000001796 7 1 -0.000001443 -0.000006110 0.000001296 8 1 -0.000002358 -0.000002854 -0.000001907 9 1 0.000000406 0.000005028 -0.000002826 10 6 0.000001761 0.000006728 0.000005626 11 6 -0.000026758 0.000011449 0.000017228 12 1 0.000003875 -0.000000290 0.000001098 13 1 -0.000001815 -0.000000802 0.000001547 14 1 0.000003678 0.000001546 -0.000012265 15 1 -0.000000290 0.000000370 -0.000003812 16 1 0.000005538 -0.000006409 -0.000009413 17 16 -0.000000481 -0.000018370 0.000010099 18 8 -0.000006929 0.000009274 -0.000002892 19 8 0.000010298 0.000004190 -0.000007998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033859 RMS 0.000010008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018563 RMS 0.000004518 Search for a local minimum. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 DE= -2.04D-07 DEPred=-9.02D-08 R= 2.27D+00 Trust test= 2.27D+00 RLast= 3.75D-03 DXMaxT set to 2.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00615 0.01135 0.01504 0.01686 Eigenvalues --- 0.02031 0.02098 0.02179 0.02219 0.02314 Eigenvalues --- 0.02396 0.03579 0.04389 0.05009 0.06431 Eigenvalues --- 0.06878 0.09118 0.10681 0.10714 0.11536 Eigenvalues --- 0.12001 0.12746 0.14148 0.15895 0.16001 Eigenvalues --- 0.16060 0.16280 0.20277 0.21994 0.22283 Eigenvalues --- 0.23350 0.23971 0.24835 0.29939 0.31511 Eigenvalues --- 0.33654 0.33677 0.33694 0.33895 0.35145 Eigenvalues --- 0.35573 0.37138 0.37406 0.40800 0.42775 Eigenvalues --- 0.46022 0.47188 0.49047 0.53050 0.57493 Eigenvalues --- 0.84445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.52453938D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14480 -0.12336 -0.09411 0.13481 -0.06214 Iteration 1 RMS(Cart)= 0.00013979 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 -0.00001 -0.00003 0.00000 -0.00003 2.63828 R2 2.64461 0.00002 0.00003 0.00004 0.00007 2.64468 R3 2.05684 0.00000 0.00000 0.00001 0.00001 2.05684 R4 2.64714 0.00000 0.00003 -0.00001 0.00003 2.64716 R5 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R6 2.66184 -0.00001 -0.00003 -0.00001 -0.00004 2.66180 R7 2.83888 0.00000 0.00000 -0.00002 -0.00001 2.83887 R8 2.65582 0.00002 0.00002 0.00003 0.00005 2.65587 R9 2.80360 0.00000 -0.00001 0.00001 -0.00001 2.80359 R10 2.63730 -0.00001 -0.00003 0.00000 -0.00003 2.63727 R11 2.05673 0.00000 0.00000 -0.00001 0.00000 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00000 2.05841 R13 2.09523 0.00000 0.00001 0.00001 0.00001 2.09525 R14 2.09200 0.00000 -0.00002 0.00001 -0.00001 2.09199 R15 2.70756 0.00000 0.00002 0.00000 0.00002 2.70758 R16 2.10308 0.00001 0.00002 0.00003 0.00005 2.10312 R17 2.08991 -0.00001 -0.00004 -0.00002 -0.00006 2.08986 R18 3.47980 0.00001 0.00006 0.00000 0.00006 3.47986 R19 3.17319 -0.00001 -0.00003 -0.00003 -0.00006 3.17313 R20 2.76834 0.00001 0.00001 0.00001 0.00002 2.76837 A1 2.09264 0.00000 0.00000 0.00000 0.00001 2.09265 A2 2.09521 0.00000 0.00002 -0.00001 0.00001 2.09522 A3 2.09532 0.00000 -0.00002 0.00000 -0.00002 2.09531 A4 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09844 A5 2.09135 0.00000 0.00001 0.00002 0.00003 2.09138 A6 2.09338 0.00000 -0.00001 -0.00001 -0.00002 2.09336 A7 2.09508 0.00000 -0.00001 0.00002 0.00002 2.09510 A8 2.10687 0.00000 -0.00004 0.00001 -0.00003 2.10683 A9 2.08057 0.00000 0.00005 -0.00003 0.00002 2.08059 A10 2.08225 0.00000 0.00001 -0.00001 0.00000 2.08226 A11 2.10387 0.00001 0.00000 0.00003 0.00002 2.10389 A12 2.09664 -0.00001 -0.00001 -0.00002 -0.00003 2.09662 A13 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09961 A14 2.09372 0.00000 -0.00002 -0.00001 -0.00002 2.09370 A15 2.08981 0.00000 0.00002 0.00001 0.00003 2.08984 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09814 A17 2.09283 0.00000 -0.00001 0.00000 -0.00001 2.09282 A18 2.09220 0.00000 0.00002 0.00000 0.00001 2.09222 A19 1.97792 0.00000 -0.00001 -0.00002 -0.00003 1.97789 A20 1.96474 0.00000 0.00002 0.00000 0.00002 1.96476 A21 1.90109 0.00000 -0.00001 -0.00005 -0.00006 1.90103 A22 1.90221 0.00000 0.00006 -0.00002 0.00004 1.90226 A23 1.79464 0.00000 -0.00003 0.00005 0.00001 1.79465 A24 1.91528 0.00000 -0.00004 0.00005 0.00001 1.91529 A25 1.91819 0.00000 -0.00003 0.00001 -0.00002 1.91817 A26 1.96175 0.00000 0.00002 0.00005 0.00007 1.96182 A27 1.98126 -0.00001 -0.00003 -0.00007 -0.00010 1.98116 A28 1.82832 0.00000 0.00006 -0.00005 0.00001 1.82834 A29 1.89516 0.00000 -0.00003 0.00000 -0.00003 1.89513 A30 1.87169 0.00000 0.00002 0.00006 0.00008 1.87177 A31 1.77647 0.00000 0.00002 -0.00001 0.00001 1.77648 A32 1.80187 0.00000 -0.00001 0.00001 0.00000 1.80187 A33 1.91209 0.00000 0.00003 -0.00009 -0.00006 1.91203 A34 2.08412 0.00000 0.00000 0.00000 0.00001 2.08413 D1 -0.01322 0.00000 0.00002 -0.00006 -0.00004 -0.01326 D2 3.12610 0.00000 0.00002 0.00001 0.00003 3.12613 D3 3.13431 0.00000 0.00003 -0.00006 -0.00004 3.13427 D4 -0.00955 0.00000 0.00002 0.00001 0.00003 -0.00952 D5 0.01075 0.00000 0.00001 0.00006 0.00007 0.01082 D6 -3.13234 0.00000 0.00001 0.00006 0.00008 -3.13227 D7 -3.13679 0.00000 0.00000 0.00007 0.00007 -3.13671 D8 0.00331 0.00000 0.00000 0.00007 0.00008 0.00338 D9 0.00063 0.00000 -0.00004 -0.00003 -0.00007 0.00056 D10 3.10269 0.00000 -0.00007 -0.00003 -0.00009 3.10259 D11 -3.13869 0.00000 -0.00004 -0.00010 -0.00014 -3.13883 D12 -0.03663 0.00000 -0.00006 -0.00010 -0.00016 -0.03680 D13 0.01432 0.00000 0.00004 0.00010 0.00015 0.01446 D14 -3.09617 0.00000 0.00004 0.00013 0.00017 -3.09600 D15 -3.08834 0.00000 0.00006 0.00011 0.00017 -3.08817 D16 0.08436 0.00000 0.00006 0.00013 0.00020 0.08456 D17 -0.27619 0.00000 -0.00009 -0.00001 -0.00010 -0.27629 D18 1.89260 0.00000 0.00000 -0.00005 -0.00005 1.89255 D19 -2.26221 0.00000 -0.00004 -0.00002 -0.00006 -2.26226 D20 2.82619 0.00000 -0.00011 -0.00001 -0.00012 2.82607 D21 -1.28820 0.00000 -0.00002 -0.00005 -0.00007 -1.28827 D22 0.84018 0.00000 -0.00006 -0.00002 -0.00008 0.84010 D23 -0.01682 0.00000 -0.00001 -0.00010 -0.00011 -0.01693 D24 3.13349 0.00000 -0.00002 -0.00006 -0.00008 3.13341 D25 3.09380 0.00000 -0.00001 -0.00013 -0.00014 3.09366 D26 -0.03907 0.00000 -0.00002 -0.00009 -0.00011 -0.03918 D27 1.41837 0.00000 -0.00011 -0.00019 -0.00030 1.41807 D28 -2.83595 0.00000 -0.00004 -0.00021 -0.00025 -2.83621 D29 -0.70777 0.00000 -0.00002 -0.00015 -0.00017 -0.70794 D30 -1.69187 0.00000 -0.00011 -0.00016 -0.00027 -1.69213 D31 0.33700 0.00000 -0.00004 -0.00018 -0.00023 0.33677 D32 2.46518 0.00000 -0.00002 -0.00012 -0.00014 2.46504 D33 0.00436 0.00000 -0.00001 0.00002 0.00001 0.00437 D34 -3.13573 0.00000 -0.00001 0.00002 0.00000 -3.13573 D35 3.13725 0.00000 -0.00001 -0.00002 -0.00003 3.13723 D36 -0.00284 0.00000 -0.00001 -0.00002 -0.00003 -0.00287 D37 -1.10362 0.00000 0.00005 -0.00010 -0.00005 -1.10367 D38 3.07666 0.00000 0.00008 -0.00007 0.00000 3.07667 D39 1.05447 0.00000 0.00004 -0.00010 -0.00006 1.05442 D40 0.41591 0.00000 -0.00001 0.00004 0.00003 0.41595 D41 2.39859 0.00000 0.00002 -0.00005 -0.00003 2.39856 D42 -1.72300 0.00000 0.00008 0.00007 0.00015 -1.72285 D43 0.25967 0.00000 0.00011 -0.00002 0.00009 0.25976 D44 2.59344 0.00000 0.00001 0.00010 0.00011 2.59355 D45 -1.70707 0.00000 0.00004 0.00001 0.00005 -1.70702 D46 0.46551 0.00000 0.00000 0.00006 0.00006 0.46557 D47 -1.43353 0.00000 0.00000 0.00008 0.00008 -1.43345 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-7.639511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1087 -DE/DX = 0.0 ! ! R14 R(10,15) 1.107 -DE/DX = 0.0 ! ! R15 R(10,18) 1.4328 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1059 -DE/DX = 0.0 ! ! R18 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8994 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0464 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0533 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2327 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8254 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9418 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0393 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7146 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2079 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3043 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5429 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1287 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2994 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9615 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7372 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.215 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9105 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8744 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3263 -DE/DX = 0.0 ! ! A20 A(3,10,15) 112.5716 -DE/DX = 0.0 ! ! A21 A(3,10,18) 108.9243 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.9888 -DE/DX = 0.0 ! ! A23 A(7,10,18) 102.8251 -DE/DX = 0.0 ! ! A24 A(15,10,18) 109.7375 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9044 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.3999 -DE/DX = 0.0 ! ! A27 A(4,11,17) 113.5181 -DE/DX = 0.0 ! ! A28 A(14,11,16) 104.7552 -DE/DX = 0.0 ! ! A29 A(14,11,17) 108.5847 -DE/DX = 0.0 ! ! A30 A(16,11,17) 107.2398 -DE/DX = 0.0 ! ! A31 A(11,17,18) 101.7844 -DE/DX = 0.0 ! ! A32 A(11,17,19) 103.2397 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5544 -DE/DX = 0.0 ! ! A34 A(10,18,17) 119.4114 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7576 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1124 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5829 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5471 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6159 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.47 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7245 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1895 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.036 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7709 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8338 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.0989 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8204 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3976 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9486 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8334 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -15.8246 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 108.4379 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -129.6148 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 161.9289 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -73.8086 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 48.1387 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9637 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.536 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2619 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2385 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 81.2666 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -162.488 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -40.5522 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -96.9367 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 19.3086 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 141.2445 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2499 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6642 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7514 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1627 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) -63.2325 -DE/DX = 0.0 ! ! D38 D(7,10,18,17) 176.2797 -DE/DX = 0.0 ! ! D39 D(15,10,18,17) 60.4168 -DE/DX = 0.0 ! ! D40 D(4,11,17,18) 23.8301 -DE/DX = 0.0 ! ! D41 D(4,11,17,19) 137.4289 -DE/DX = 0.0 ! ! D42 D(14,11,17,18) -98.7208 -DE/DX = 0.0 ! ! D43 D(14,11,17,19) 14.878 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 148.5931 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) -97.8081 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) 26.6716 -DE/DX = 0.0 ! ! D47 D(19,17,18,10) -82.1352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459706 -1.775691 0.121536 2 6 0 -4.068603 -1.724459 0.014830 3 6 0 -3.411028 -0.489176 -0.047791 4 6 0 -4.152640 0.707517 -0.002445 5 6 0 -5.551042 0.645806 0.123287 6 6 0 -6.198894 -0.588910 0.182116 7 1 0 -1.416004 -1.370625 0.171653 8 1 0 -5.968053 -2.737218 0.163132 9 1 0 -3.493207 -2.649064 -0.017644 10 6 0 -1.911726 -0.420460 -0.112550 11 6 0 -3.473259 2.020651 -0.125690 12 1 0 -6.133902 1.563915 0.166983 13 1 0 -7.283535 -0.628676 0.274074 14 1 0 -3.278670 2.247434 -1.197721 15 1 0 -1.543382 -0.105680 -1.107925 16 1 0 -4.104448 2.856647 0.228998 17 16 0 -1.879581 2.112472 0.792260 18 8 0 -1.444820 0.493340 0.887359 19 8 0 -0.991714 2.804311 -0.145351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425052 1.400804 0.000000 4 C 2.808935 2.433488 1.408587 0.000000 5 C 2.423219 2.797775 2.428397 1.405399 0.000000 6 C 1.399470 2.419834 2.799107 2.429391 1.395599 7 H 4.064249 2.680685 2.192083 3.440663 4.600747 8 H 1.088430 2.157680 3.411240 3.897350 3.408861 9 H 2.156217 1.089509 2.161662 3.420777 3.887250 10 C 3.805209 2.523640 1.502272 2.511205 3.799627 11 C 4.291772 3.794737 2.511806 1.483600 2.503871 12 H 3.407282 3.886131 3.416922 2.165069 1.088375 13 H 2.159922 3.406426 3.888364 3.415316 2.156055 14 H 4.762656 4.227317 2.971345 2.136318 3.077979 15 H 4.431491 3.202774 2.181526 2.948153 4.259338 16 H 4.827714 4.586249 3.428115 2.162094 2.644169 17 S 5.327755 4.485337 3.133621 2.787876 4.009771 18 O 4.674858 3.544598 2.388684 2.858305 4.179487 19 O 6.403952 5.477468 4.087744 3.795842 5.051612 6 7 8 9 10 6 C 0.000000 7 H 4.846362 0.000000 8 H 2.160758 4.752767 0.000000 9 H 3.406593 2.446428 2.483004 0.000000 10 C 4.300583 1.108750 4.679440 2.734368 0.000000 11 C 3.785979 3.977621 5.380031 4.671008 2.897859 12 H 2.153859 5.556088 4.304331 4.975595 4.673613 13 H 1.089259 5.915142 2.487720 4.305073 5.389728 14 H 4.298431 4.293607 5.825072 5.041260 3.188070 15 H 4.855050 1.803782 5.302668 3.385164 1.107039 16 H 4.032464 5.010074 5.896498 5.545025 3.957791 17 S 5.130907 3.568196 6.374237 5.092343 2.689880 18 O 4.926444 1.996855 5.605412 3.858707 1.432777 19 O 6.223817 4.208397 7.454371 6.001089 3.353602 11 12 13 14 15 11 C 0.000000 12 H 2.715380 0.000000 13 H 4.657999 2.478019 0.000000 14 H 1.112899 3.237587 5.145595 0.000000 15 H 3.034880 5.048348 5.927294 2.925138 0.000000 16 H 1.105935 2.407008 4.717638 1.757435 4.137850 17 S 1.841433 4.334875 6.081540 2.436327 2.940056 18 O 2.733773 4.863390 5.977092 3.284419 2.085593 19 O 2.602417 5.298890 7.179717 2.578325 3.114311 16 17 18 19 16 H 0.000000 17 S 2.412694 0.000000 18 O 3.618325 1.679181 0.000000 19 O 3.135600 1.464944 2.571455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168661 0.455820 0.087010 2 6 0 2.060209 1.284342 -0.097565 3 6 0 0.779407 0.731250 -0.223603 4 6 0 0.605367 -0.665257 -0.163639 5 6 0 1.724970 -1.489839 0.040562 6 6 0 2.998067 -0.931174 0.162264 7 1 0 -0.234135 2.670722 -0.095494 8 1 0 4.163302 0.888404 0.177789 9 1 0 2.192665 2.364877 -0.141470 10 6 0 -0.426561 1.614564 -0.372673 11 6 0 -0.737651 -1.266482 -0.353113 12 1 0 1.601748 -2.569783 0.096225 13 1 0 3.861715 -1.577157 0.314917 14 1 0 -0.969938 -1.340347 -1.438991 15 1 0 -0.853456 1.582119 -1.393575 16 1 0 -0.789596 -2.307184 0.017470 17 16 0 -2.087414 -0.324963 0.473057 18 8 0 -1.418351 1.211482 0.579549 19 8 0 -3.157711 -0.325431 -0.527205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254758 0.6885662 0.5673025 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904281 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207587 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020726 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861603 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811359 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779658 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558805 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703575 Mulliken charges: 1 1 C -0.166739 2 C -0.125086 3 C -0.100450 4 C 0.095719 5 C -0.207587 6 C -0.111155 7 H 0.154579 8 H 0.150860 9 H 0.148907 10 C -0.020726 11 C -0.611940 12 H 0.153592 13 H 0.145875 14 H 0.209152 15 H 0.138397 16 H 0.188641 17 S 1.220342 18 O -0.558805 19 O -0.703575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015879 2 C 0.023821 3 C -0.100450 4 C 0.095719 5 C -0.053995 6 C 0.034720 10 C 0.272250 11 C -0.214147 17 S 1.220342 18 O -0.558805 19 O -0.703575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9710 Y= -0.9222 Z= 0.8329 Tot= 4.1609 N-N= 3.410998705760D+02 E-N=-6.104172790962D+02 KE=-3.436849715507D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|MK2815|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.4597064593,-1.7756907535,0.1215363639|C,-4.068 6026525,-1.7244588388,0.0148295456|C,-3.4110276702,-0.4891755145,-0.04 77905352|C,-4.1526398492,0.7075166898,-0.0024445193|C,-5.5510421949,0. 64580571,0.1232872318|C,-6.1988938502,-0.5889102717,0.1821155482|H,-1. 416004116,-1.3706253961,0.1716530696|H,-5.9680525977,-2.7372180069,0.1 631324414|H,-3.4932073267,-2.6490641998,-0.0176438649|C,-1.9117257207, -0.4204599949,-0.1125501513|C,-3.473259339,2.0206512343,-0.1256904266| H,-6.1339023083,1.5639146053,0.1669831741|H,-7.2835353692,-0.628676447 4,0.2740741507|H,-3.2786695387,2.2474340801,-1.1977209732|H,-1.5433816 592,-0.1056802537,-1.1079249096|H,-4.1044475393,2.8566467568,0.2289984 252|S,-1.8795807368,2.1124716073,0.7922595611|O,-1.4448202291,0.493339 7983,0.8873588781|O,-0.9917143128,2.8043107454,-0.1453510696||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=9.264e-009|RMSF=1.001e-0 05|Dipole=-1.4608247,-0.7014738,0.2318972|PG=C01 [X(C8H8O2S1)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 12 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 20:34:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.4597064593,-1.7756907535,0.1215363639 C,0,-4.0686026525,-1.7244588388,0.0148295456 C,0,-3.4110276702,-0.4891755145,-0.0477905352 C,0,-4.1526398492,0.7075166898,-0.0024445193 C,0,-5.5510421949,0.64580571,0.1232872318 C,0,-6.1988938502,-0.5889102717,0.1821155482 H,0,-1.416004116,-1.3706253961,0.1716530696 H,0,-5.9680525977,-2.7372180069,0.1631324414 H,0,-3.4932073267,-2.6490641998,-0.0176438649 C,0,-1.9117257207,-0.4204599949,-0.1125501513 C,0,-3.473259339,2.0206512343,-0.1256904266 H,0,-6.1339023083,1.5639146053,0.1669831741 H,0,-7.2835353692,-0.6286764474,0.2740741507 H,0,-3.2786695387,2.2474340801,-1.1977209732 H,0,-1.5433816592,-0.1056802537,-1.1079249096 H,0,-4.1044475393,2.8566467568,0.2289984252 S,0,-1.8795807368,2.1124716073,0.7922595611 O,0,-1.4448202291,0.4933397983,0.8873588781 O,0,-0.9917143128,2.8043107454,-0.1453510696 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1087 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.107 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.4328 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.8414 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8994 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0464 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0533 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2327 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8254 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9418 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0393 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7146 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2079 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3043 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5429 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1287 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2994 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9615 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7372 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.215 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9105 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8744 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3263 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 112.5716 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 108.9243 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.9888 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 102.8251 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 109.7375 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.9044 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 112.3999 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 113.5181 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 104.7552 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 108.5847 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 107.2398 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 101.7844 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 103.2397 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5544 calculate D2E/DX2 analytically ! ! A34 A(10,18,17) 119.4114 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7576 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.1124 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5829 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5471 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6159 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.47 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7245 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1895 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.036 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7709 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8338 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.0989 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8204 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3976 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9486 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8334 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -15.8246 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 108.4379 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -129.6148 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 161.9289 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -73.8086 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 48.1387 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9637 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.536 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2619 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2385 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 81.2666 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -162.488 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -40.5522 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -96.9367 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 19.3086 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 141.2445 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2499 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6642 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7514 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1627 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,17) -63.2325 calculate D2E/DX2 analytically ! ! D38 D(7,10,18,17) 176.2797 calculate D2E/DX2 analytically ! ! D39 D(15,10,18,17) 60.4168 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,18) 23.8301 calculate D2E/DX2 analytically ! ! D41 D(4,11,17,19) 137.4289 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,18) -98.7208 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,19) 14.878 calculate D2E/DX2 analytically ! ! D44 D(16,11,17,18) 148.5931 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,19) -97.8081 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,10) 26.6716 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,10) -82.1352 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 -5.459706 -1.775691 0.121536 2 6 0 -4.068603 -1.724459 0.014830 3 6 0 -3.411028 -0.489176 -0.047791 4 6 0 -4.152640 0.707517 -0.002445 5 6 0 -5.551042 0.645806 0.123287 6 6 0 -6.198894 -0.588910 0.182116 7 1 0 -1.416004 -1.370625 0.171653 8 1 0 -5.968053 -2.737218 0.163132 9 1 0 -3.493207 -2.649064 -0.017644 10 6 0 -1.911726 -0.420460 -0.112550 11 6 0 -3.473259 2.020651 -0.125690 12 1 0 -6.133902 1.563915 0.166983 13 1 0 -7.283535 -0.628676 0.274074 14 1 0 -3.278670 2.247434 -1.197721 15 1 0 -1.543382 -0.105680 -1.107925 16 1 0 -4.104448 2.856647 0.228998 17 16 0 -1.879581 2.112472 0.792260 18 8 0 -1.444820 0.493340 0.887359 19 8 0 -0.991714 2.804311 -0.145351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425052 1.400804 0.000000 4 C 2.808935 2.433488 1.408587 0.000000 5 C 2.423219 2.797775 2.428397 1.405399 0.000000 6 C 1.399470 2.419834 2.799107 2.429391 1.395599 7 H 4.064249 2.680685 2.192083 3.440663 4.600747 8 H 1.088430 2.157680 3.411240 3.897350 3.408861 9 H 2.156217 1.089509 2.161662 3.420777 3.887250 10 C 3.805209 2.523640 1.502272 2.511205 3.799627 11 C 4.291772 3.794737 2.511806 1.483600 2.503871 12 H 3.407282 3.886131 3.416922 2.165069 1.088375 13 H 2.159922 3.406426 3.888364 3.415316 2.156055 14 H 4.762656 4.227317 2.971345 2.136318 3.077979 15 H 4.431491 3.202774 2.181526 2.948153 4.259338 16 H 4.827714 4.586249 3.428115 2.162094 2.644169 17 S 5.327755 4.485337 3.133621 2.787876 4.009771 18 O 4.674858 3.544598 2.388684 2.858305 4.179487 19 O 6.403952 5.477468 4.087744 3.795842 5.051612 6 7 8 9 10 6 C 0.000000 7 H 4.846362 0.000000 8 H 2.160758 4.752767 0.000000 9 H 3.406593 2.446428 2.483004 0.000000 10 C 4.300583 1.108750 4.679440 2.734368 0.000000 11 C 3.785979 3.977621 5.380031 4.671008 2.897859 12 H 2.153859 5.556088 4.304331 4.975595 4.673613 13 H 1.089259 5.915142 2.487720 4.305073 5.389728 14 H 4.298431 4.293607 5.825072 5.041260 3.188070 15 H 4.855050 1.803782 5.302668 3.385164 1.107039 16 H 4.032464 5.010074 5.896498 5.545025 3.957791 17 S 5.130907 3.568196 6.374237 5.092343 2.689880 18 O 4.926444 1.996855 5.605412 3.858707 1.432777 19 O 6.223817 4.208397 7.454371 6.001089 3.353602 11 12 13 14 15 11 C 0.000000 12 H 2.715380 0.000000 13 H 4.657999 2.478019 0.000000 14 H 1.112899 3.237587 5.145595 0.000000 15 H 3.034880 5.048348 5.927294 2.925138 0.000000 16 H 1.105935 2.407008 4.717638 1.757435 4.137850 17 S 1.841433 4.334875 6.081540 2.436327 2.940056 18 O 2.733773 4.863390 5.977092 3.284419 2.085593 19 O 2.602417 5.298890 7.179717 2.578325 3.114311 16 17 18 19 16 H 0.000000 17 S 2.412694 0.000000 18 O 3.618325 1.679181 0.000000 19 O 3.135600 1.464944 2.571455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168661 0.455820 0.087010 2 6 0 2.060209 1.284342 -0.097565 3 6 0 0.779407 0.731250 -0.223603 4 6 0 0.605367 -0.665257 -0.163639 5 6 0 1.724970 -1.489839 0.040562 6 6 0 2.998067 -0.931174 0.162264 7 1 0 -0.234135 2.670722 -0.095494 8 1 0 4.163302 0.888404 0.177789 9 1 0 2.192665 2.364877 -0.141470 10 6 0 -0.426561 1.614564 -0.372673 11 6 0 -0.737651 -1.266482 -0.353113 12 1 0 1.601748 -2.569783 0.096225 13 1 0 3.861715 -1.577157 0.314917 14 1 0 -0.969938 -1.340347 -1.438991 15 1 0 -0.853456 1.582119 -1.393575 16 1 0 -0.789596 -2.307184 0.017470 17 16 0 -2.087414 -0.324963 0.473057 18 8 0 -1.418351 1.211482 0.579549 19 8 0 -3.157711 -0.325431 -0.527205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254758 0.6885662 0.5673025 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 341.0998705760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoDAprod\a1.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=1902639. 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) = -0.789677949508E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904281 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207587 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020726 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861603 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811359 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779658 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558805 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703575 Mulliken charges: 1 1 C -0.166739 2 C -0.125086 3 C -0.100450 4 C 0.095719 5 C -0.207587 6 C -0.111155 7 H 0.154579 8 H 0.150860 9 H 0.148907 10 C -0.020726 11 C -0.611940 12 H 0.153592 13 H 0.145875 14 H 0.209152 15 H 0.138397 16 H 0.188641 17 S 1.220342 18 O -0.558805 19 O -0.703575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015879 2 C 0.023821 3 C -0.100450 4 C 0.095719 5 C -0.053995 6 C 0.034720 10 C 0.272250 11 C -0.214147 17 S 1.220342 18 O -0.558805 19 O -0.703575 APT charges: 1 1 C -0.263762 2 C -0.105641 3 C -0.146049 4 C 0.210385 5 C -0.271653 6 C -0.104349 7 H 0.129590 8 H 0.194152 9 H 0.173435 10 C 0.101605 11 C -0.821007 12 H 0.180920 13 H 0.181975 14 H 0.207810 15 H 0.108375 16 H 0.214067 17 S 1.587671 18 O -0.760397 19 O -0.817149 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069611 2 C 0.067793 3 C -0.146049 4 C 0.210385 5 C -0.090733 6 C 0.077627 10 C 0.339571 11 C -0.399130 17 S 1.587671 18 O -0.760397 19 O -0.817149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9710 Y= -0.9222 Z= 0.8329 Tot= 4.1609 N-N= 3.410998705760D+02 E-N=-6.104172791670D+02 KE=-3.436849715321D+01 Exact polarizability: 142.012 3.485 102.859 8.204 0.307 38.571 Approx polarizability: 106.386 5.827 95.498 10.284 0.284 30.850 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6715 -0.8129 -0.1028 0.3055 0.9410 1.1027 Low frequencies --- 46.0394 115.6598 147.1044 Diagonal vibrational polarizability: 36.8733430 35.4410473 54.3571614 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.0393 115.6598 147.1044 Red. masses -- 5.4255 4.9217 3.6126 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5111 3.4691 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.19 0.04 -0.03 0.03 -0.07 0.06 0.17 2 6 0.01 0.00 0.10 0.02 -0.01 0.20 -0.09 0.01 0.10 3 6 0.02 0.02 -0.06 0.02 0.00 0.14 -0.04 -0.05 -0.08 4 6 0.00 0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 -0.09 5 6 -0.03 -0.01 -0.05 0.04 -0.02 -0.16 0.04 -0.02 -0.16 6 6 -0.04 -0.02 0.11 0.06 -0.05 -0.21 0.00 0.04 -0.03 7 1 0.01 0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 -0.39 8 1 -0.02 -0.04 0.32 0.04 -0.04 0.06 -0.11 0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 0.02 0.19 10 6 0.02 0.01 -0.14 0.06 0.03 -0.01 -0.07 -0.10 -0.16 11 6 -0.01 0.09 -0.25 0.01 -0.01 0.18 -0.01 -0.09 0.09 12 1 -0.05 -0.01 -0.11 0.05 -0.03 -0.31 0.10 -0.03 -0.28 13 1 -0.06 -0.04 0.17 0.08 -0.07 -0.42 0.03 0.07 -0.05 14 1 -0.06 0.34 -0.25 0.00 -0.20 0.19 -0.10 -0.26 0.12 15 1 0.05 -0.05 -0.15 0.23 0.03 -0.08 -0.17 -0.32 -0.11 16 1 -0.05 0.01 -0.49 0.02 0.05 0.36 0.03 -0.03 0.27 17 16 0.09 -0.01 0.04 -0.04 0.08 0.01 0.02 0.02 0.05 18 8 0.01 0.05 -0.15 -0.13 0.12 -0.19 0.08 -0.01 0.04 19 8 -0.14 -0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 -0.02 4 5 6 A A A Frequencies -- 236.6764 270.8177 296.5149 Red. masses -- 3.9000 4.8821 5.1600 Frc consts -- 0.1287 0.2110 0.2673 IR Inten -- 13.4596 3.1987 19.9536 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.11 0.09 0.06 0.09 0.08 -0.02 0.03 2 6 -0.01 0.01 0.13 0.08 0.00 -0.10 0.11 0.05 0.05 3 6 0.02 -0.04 0.14 0.08 -0.03 -0.06 0.11 0.08 -0.03 4 6 0.04 -0.05 0.15 0.05 -0.03 -0.05 0.02 0.09 0.02 5 6 0.07 0.00 0.13 0.12 0.03 -0.10 -0.02 0.04 0.01 6 6 0.08 0.03 -0.12 0.09 0.06 0.08 0.01 -0.02 -0.05 7 1 -0.11 -0.06 -0.31 0.12 -0.06 0.29 -0.19 -0.02 -0.46 8 1 0.05 0.06 -0.29 0.06 0.09 0.22 0.10 -0.07 0.06 9 1 -0.07 0.03 0.23 0.05 0.00 -0.21 0.15 0.04 0.10 10 6 -0.02 -0.13 -0.09 0.09 0.00 0.07 -0.03 -0.12 -0.13 11 6 0.02 0.02 -0.08 0.01 -0.06 0.10 -0.03 0.17 0.01 12 1 0.10 0.00 0.24 0.17 0.02 -0.20 -0.07 0.05 0.03 13 1 0.13 0.05 -0.31 0.08 0.07 0.20 -0.01 -0.07 -0.13 14 1 0.14 0.24 -0.12 0.04 -0.37 0.13 -0.03 0.29 0.00 15 1 0.05 -0.37 -0.12 0.13 0.21 0.06 -0.17 -0.49 -0.05 16 1 -0.05 -0.04 -0.27 0.07 0.04 0.41 -0.04 0.14 -0.10 17 16 -0.02 -0.05 -0.03 -0.12 -0.01 -0.08 -0.15 0.06 0.01 18 8 -0.04 -0.02 -0.07 0.04 -0.10 -0.04 0.21 -0.13 0.16 19 8 -0.11 0.21 0.07 -0.29 0.10 0.12 -0.07 -0.19 -0.08 7 8 9 A A A Frequencies -- 341.1153 351.3753 431.1191 Red. masses -- 3.8813 4.5229 3.4630 Frc consts -- 0.2661 0.3290 0.3792 IR Inten -- 7.6124 13.0887 39.4022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 -0.07 0.07 -0.07 -0.04 -0.07 -0.03 2 6 0.07 0.05 0.10 -0.14 0.00 0.15 -0.01 -0.01 -0.05 3 6 0.03 0.17 -0.05 -0.06 -0.11 -0.06 -0.05 0.07 0.14 4 6 -0.06 0.18 -0.01 -0.04 -0.11 -0.04 0.04 0.05 0.07 5 6 -0.16 0.08 0.07 0.00 -0.02 0.15 0.00 -0.03 -0.08 6 6 -0.10 -0.06 -0.07 -0.01 0.07 -0.08 -0.01 -0.06 0.07 7 1 -0.13 0.10 0.01 0.23 0.01 0.12 -0.20 0.08 -0.41 8 1 0.04 -0.17 -0.02 -0.08 0.12 -0.16 -0.02 -0.07 -0.12 9 1 0.16 0.05 0.26 -0.26 0.03 0.40 0.08 -0.03 -0.21 10 6 -0.01 0.11 -0.07 0.08 0.06 0.02 -0.13 -0.03 -0.01 11 6 0.03 -0.08 0.09 -0.03 -0.12 -0.05 0.10 -0.02 0.00 12 1 -0.29 0.10 0.20 0.05 -0.01 0.42 -0.03 -0.04 -0.30 13 1 -0.15 -0.15 -0.19 0.04 0.11 -0.19 -0.02 -0.05 0.17 14 1 0.06 -0.42 0.12 -0.03 -0.30 -0.03 0.23 -0.31 0.00 15 1 -0.01 0.12 -0.07 -0.01 0.23 0.06 -0.18 -0.41 0.01 16 1 0.23 0.00 0.37 -0.11 -0.05 0.15 0.09 0.06 0.27 17 16 0.05 -0.11 -0.03 0.06 0.11 -0.11 0.09 0.03 -0.13 18 8 0.08 -0.11 -0.07 0.19 0.00 0.09 -0.03 0.10 0.15 19 8 -0.02 0.07 0.05 -0.08 -0.11 0.05 -0.08 -0.03 0.06 10 11 12 A A A Frequencies -- 445.6496 468.6068 558.3078 Red. masses -- 3.0394 3.5939 4.0360 Frc consts -- 0.3557 0.4650 0.7412 IR Inten -- 9.9407 0.2449 5.8624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 2 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 3 6 -0.02 -0.02 0.06 0.05 -0.03 0.22 0.08 -0.04 0.07 4 6 -0.06 -0.01 0.26 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 5 6 -0.04 -0.03 -0.02 -0.08 0.01 -0.14 -0.09 0.15 0.06 6 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 7 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 8 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 9 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 10 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 12 1 0.01 -0.04 -0.21 0.02 -0.02 -0.43 -0.04 0.15 0.26 13 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 14 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.05 15 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 16 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.02 -0.07 -0.09 0.07 17 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 18 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 19 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4820 643.4200 692.2031 Red. masses -- 5.4950 7.7090 4.5207 Frc consts -- 1.0834 1.8803 1.2762 IR Inten -- 5.6352 72.2130 23.6485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 0.01 0.00 -0.03 0.05 -0.14 -0.04 0.05 2 6 0.05 0.28 -0.05 0.00 -0.03 -0.05 -0.05 0.04 -0.06 3 6 0.18 -0.03 -0.01 -0.05 0.04 0.16 -0.06 0.06 0.28 4 6 0.14 -0.02 -0.13 0.00 0.02 -0.10 0.08 0.01 -0.21 5 6 -0.08 -0.25 0.06 0.00 0.06 0.05 0.06 -0.02 0.08 6 6 -0.22 0.02 -0.08 0.05 -0.03 -0.03 0.09 -0.08 -0.03 7 1 0.09 -0.17 0.03 -0.46 -0.12 0.31 -0.07 0.20 -0.21 8 1 -0.09 -0.15 0.20 -0.01 0.01 0.08 -0.16 0.02 0.03 9 1 0.01 0.27 0.00 0.06 -0.05 -0.32 0.07 0.00 -0.50 10 6 0.09 -0.19 0.11 -0.13 -0.11 0.06 0.06 0.14 -0.04 11 6 0.09 0.11 0.04 0.02 -0.01 -0.08 0.08 -0.10 -0.11 12 1 -0.11 -0.22 0.33 -0.05 0.07 0.15 -0.03 0.00 0.30 13 1 -0.11 0.15 -0.10 0.04 -0.07 -0.17 0.16 0.01 -0.18 14 1 0.04 -0.10 0.06 -0.12 -0.20 -0.01 -0.14 -0.22 -0.03 15 1 0.15 -0.26 0.07 0.00 -0.09 0.00 0.21 -0.08 -0.10 16 1 0.11 0.16 0.24 -0.03 0.09 0.17 0.25 -0.04 0.05 17 16 0.02 0.00 -0.02 0.09 0.25 0.01 -0.10 -0.03 0.07 18 8 -0.09 0.02 0.01 -0.13 -0.44 -0.12 0.12 0.06 -0.03 19 8 -0.01 0.01 0.01 0.07 0.02 0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8593 798.3991 831.0047 Red. masses -- 4.8015 1.2224 5.2336 Frc consts -- 1.5611 0.4591 2.1294 IR Inten -- 26.7592 49.9790 8.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.06 -0.27 -0.12 -0.04 2 6 -0.08 -0.12 -0.03 0.00 0.00 0.05 -0.06 0.15 -0.03 3 6 -0.07 -0.06 0.14 0.00 -0.01 -0.04 0.07 -0.02 -0.08 4 6 -0.01 -0.03 -0.14 0.01 0.00 -0.02 -0.10 0.08 0.06 5 6 0.01 0.04 0.01 0.00 -0.01 0.05 0.05 0.27 0.01 6 6 0.05 0.02 -0.03 -0.02 0.01 0.06 0.22 -0.17 0.06 7 1 0.02 0.02 -0.08 0.07 -0.05 0.08 0.21 -0.18 0.04 8 1 -0.07 0.15 0.11 0.08 -0.04 -0.55 -0.31 0.02 -0.02 9 1 -0.14 -0.11 -0.14 0.03 -0.02 -0.34 0.02 0.14 0.22 10 6 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.14 -0.19 0.09 11 6 -0.20 0.37 0.16 -0.01 0.05 -0.03 -0.11 0.00 -0.05 12 1 -0.01 0.06 0.35 0.06 -0.04 -0.40 -0.12 0.25 -0.28 13 1 0.02 0.01 0.08 0.06 -0.03 -0.54 0.23 -0.13 -0.05 14 1 -0.25 0.05 0.16 -0.04 -0.15 0.00 -0.09 -0.19 -0.03 15 1 0.13 -0.08 -0.04 -0.05 0.10 0.01 0.20 -0.20 0.05 16 1 -0.20 0.39 0.39 0.01 0.11 0.18 -0.07 0.05 0.12 17 16 0.09 -0.10 -0.06 0.00 -0.01 0.01 0.01 -0.01 0.00 18 8 0.06 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.03 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7683 881.2866 902.3636 Red. masses -- 1.7945 2.9494 1.4698 Frc consts -- 0.7870 1.3496 0.7051 IR Inten -- 82.8332 5.0291 11.7086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.01 0.03 0.01 0.00 -0.04 2 6 0.02 0.07 0.03 -0.08 -0.16 0.04 -0.02 -0.05 -0.10 3 6 0.03 0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 0.02 4 6 0.00 -0.03 -0.08 0.01 0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 0.01 -0.03 -0.06 0.14 -0.06 -0.03 0.01 0.09 6 6 0.03 -0.02 0.02 -0.09 0.02 -0.02 -0.03 0.02 0.06 7 1 -0.08 0.05 -0.07 0.30 -0.19 0.10 -0.09 0.07 -0.13 8 1 0.03 -0.07 -0.35 -0.03 0.07 -0.20 -0.04 0.05 0.24 9 1 0.11 0.04 -0.25 -0.18 -0.15 -0.27 -0.11 -0.01 0.53 10 6 -0.01 0.02 0.02 0.08 -0.15 0.02 0.03 0.02 0.04 11 6 -0.05 -0.09 0.17 0.22 0.02 0.06 0.04 -0.01 0.06 12 1 -0.01 0.02 0.19 -0.23 0.17 0.21 0.06 -0.03 -0.54 13 1 0.05 -0.03 -0.15 -0.18 -0.09 0.04 0.01 -0.03 -0.41 14 1 -0.21 0.51 0.11 0.24 0.27 0.02 -0.08 0.19 0.05 15 1 -0.03 -0.07 0.03 0.10 0.00 0.01 0.09 -0.18 0.00 16 1 -0.07 -0.29 -0.49 0.42 -0.06 -0.17 0.11 -0.07 -0.13 17 16 0.03 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 18 8 -0.01 0.00 0.01 0.02 0.02 -0.01 0.01 -0.01 -0.01 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1272 971.5954 984.8546 Red. masses -- 1.5612 1.7183 1.7034 Frc consts -- 0.8286 0.9557 0.9735 IR Inten -- 8.8002 6.7433 0.6981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 0.01 0.00 0.01 -0.01 -0.15 2 6 0.02 0.04 0.08 0.05 0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 -0.01 0.04 -0.01 -0.01 0.11 0.01 0.00 -0.05 4 6 0.00 0.01 -0.05 0.00 0.01 0.00 0.00 -0.01 0.02 5 6 0.00 0.02 0.10 0.02 0.00 -0.08 0.01 -0.01 -0.08 6 6 0.01 -0.02 -0.05 -0.01 -0.01 0.09 -0.02 0.02 0.14 7 1 0.20 -0.16 0.24 0.24 -0.21 0.33 -0.07 0.06 -0.10 8 1 -0.03 -0.02 0.46 0.04 -0.07 0.03 -0.08 0.06 0.57 9 1 0.08 0.01 -0.37 -0.01 0.06 0.40 0.04 -0.03 -0.40 10 6 -0.05 -0.06 -0.07 -0.08 -0.08 -0.10 0.03 0.02 0.03 11 6 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 12 1 0.03 -0.02 -0.47 -0.07 0.03 0.35 -0.02 0.02 0.28 13 1 -0.03 0.00 0.24 0.05 -0.05 -0.43 0.07 -0.03 -0.55 14 1 -0.17 0.11 0.05 -0.01 0.00 0.00 0.07 -0.03 -0.02 15 1 -0.13 0.33 -0.02 -0.13 0.46 -0.05 0.03 -0.14 0.02 16 1 0.08 -0.05 -0.08 -0.01 -0.01 -0.02 -0.04 0.01 0.02 17 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.02 0.02 0.02 0.03 0.02 -0.01 -0.01 -0.01 19 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.2176 1068.0369 1084.6842 Red. masses -- 1.8457 6.4697 2.4138 Frc consts -- 1.1948 4.3482 1.6732 IR Inten -- 79.0764 150.9367 78.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.03 -0.11 0.01 -0.03 0.03 -0.01 2 6 -0.06 0.02 0.00 -0.12 -0.01 -0.01 0.04 0.01 -0.01 3 6 0.04 0.06 0.01 0.07 0.11 -0.02 -0.02 -0.06 0.04 4 6 0.05 -0.08 -0.06 0.08 -0.10 0.02 -0.02 0.00 -0.06 5 6 -0.08 0.04 0.01 -0.11 0.03 -0.02 0.03 0.05 0.01 6 6 0.03 0.06 -0.01 0.03 0.11 -0.01 -0.02 -0.03 0.00 7 1 -0.10 -0.04 0.15 -0.36 -0.05 0.34 0.33 0.05 -0.23 8 1 -0.03 0.05 0.00 -0.11 0.21 -0.03 0.03 -0.11 0.02 9 1 0.15 -0.01 -0.02 0.24 -0.06 0.00 -0.08 0.03 0.01 10 6 -0.06 -0.04 0.02 -0.03 -0.07 0.01 0.16 0.10 -0.14 11 6 0.01 -0.02 0.03 0.04 -0.01 -0.03 0.03 -0.01 0.03 12 1 0.09 0.02 -0.08 0.21 0.00 0.05 -0.11 0.05 -0.07 13 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 -0.01 14 1 0.65 0.06 -0.12 0.10 -0.11 -0.03 0.59 0.06 -0.11 15 1 0.09 0.09 -0.04 0.30 0.03 -0.12 -0.21 0.01 0.04 16 1 -0.60 0.03 0.04 -0.20 0.03 0.10 -0.52 0.04 0.06 17 16 -0.05 -0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 18 8 0.04 0.03 -0.02 0.04 0.04 -0.01 -0.13 -0.08 0.09 19 8 0.09 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.0383 1131.4000 1150.4678 Red. masses -- 2.5055 1.3012 1.4231 Frc consts -- 1.7993 0.9813 1.1098 IR Inten -- 7.1111 20.5972 8.3756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 0.01 3 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 4 6 -0.02 0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 5 6 0.08 -0.03 0.03 0.01 -0.01 0.00 0.06 0.04 0.01 6 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 -0.01 7 1 -0.21 0.02 0.04 -0.48 -0.01 0.34 -0.07 -0.02 0.08 8 1 0.12 -0.14 0.02 -0.01 0.05 -0.01 0.08 -0.41 0.03 9 1 -0.39 0.06 -0.07 -0.18 0.02 -0.03 0.46 -0.13 0.06 10 6 -0.12 -0.04 0.12 0.03 0.01 -0.09 -0.01 -0.02 0.00 11 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.43 0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 13 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 14 1 0.50 -0.02 -0.11 -0.04 0.03 0.01 0.12 -0.02 -0.03 15 1 0.09 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 16 1 -0.33 -0.01 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.10 0.04 -0.09 -0.04 0.01 0.09 0.01 0.01 0.00 19 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8422 1199.9619 1236.7678 Red. masses -- 1.4210 1.1319 1.2293 Frc consts -- 1.1204 0.9603 1.1078 IR Inten -- 9.1209 54.9154 25.8581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 -0.01 0.02 0.00 0.02 -0.06 0.02 -0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 0.15 -0.07 0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.02 8 1 -0.23 0.59 -0.07 0.03 -0.08 0.01 -0.22 0.50 -0.06 9 1 0.32 -0.10 0.05 0.05 -0.01 0.01 0.30 -0.02 0.04 10 6 0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 -0.04 -0.03 -0.02 -0.01 12 1 -0.39 -0.04 -0.05 -0.20 0.03 0.00 0.37 -0.05 0.04 13 1 0.29 0.37 0.01 0.04 0.08 0.00 -0.20 -0.28 -0.01 14 1 0.02 -0.08 -0.01 -0.37 0.57 0.02 0.26 0.33 -0.09 15 1 -0.03 0.00 0.02 0.00 0.02 0.01 0.06 0.00 -0.03 16 1 -0.14 -0.06 -0.10 -0.34 0.19 0.56 0.26 0.07 0.26 17 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 18 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9281 1265.1550 1268.5851 Red. masses -- 1.2916 1.2160 1.1291 Frc consts -- 1.1813 1.1467 1.0705 IR Inten -- 29.8368 18.3273 26.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 0.02 -0.03 0.02 -0.02 0.01 -0.02 0.01 4 6 -0.06 -0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.27 0.05 0.05 0.40 0.03 -0.47 -0.45 0.17 -0.48 8 1 0.00 -0.01 0.00 0.12 -0.20 0.02 -0.07 0.12 -0.02 9 1 -0.29 0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 10 6 0.01 0.01 -0.02 -0.05 -0.01 0.04 0.04 -0.06 0.03 11 6 -0.02 0.00 0.00 -0.05 -0.01 -0.01 0.04 0.02 0.01 12 1 -0.07 0.01 -0.01 -0.17 0.00 -0.03 -0.01 0.02 0.00 13 1 0.34 0.42 0.01 0.05 0.03 0.00 -0.02 0.00 0.00 14 1 0.31 0.26 -0.09 0.18 0.11 -0.06 -0.10 -0.13 0.04 15 1 -0.27 0.11 0.10 0.50 0.27 -0.21 -0.06 0.67 0.03 16 1 0.45 0.04 0.21 0.28 0.01 0.09 -0.14 -0.01 -0.10 17 16 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8759 1294.1354 1354.1190 Red. masses -- 1.8485 1.5699 4.1431 Frc consts -- 1.7646 1.5491 4.4759 IR Inten -- 24.3992 39.6117 5.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.05 0.00 -0.16 -0.09 -0.01 2 6 0.02 0.04 0.00 0.06 -0.01 0.01 0.08 -0.15 0.02 3 6 0.05 -0.16 0.01 0.09 -0.03 0.00 0.20 -0.03 0.02 4 6 -0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 0.04 0.04 5 6 0.00 0.06 0.00 -0.05 0.03 -0.01 0.14 0.09 0.01 6 6 0.00 0.02 0.00 -0.02 -0.03 0.00 -0.12 0.15 -0.02 7 1 -0.03 0.03 0.08 0.40 -0.02 -0.16 0.07 0.03 -0.07 8 1 -0.05 0.08 -0.01 -0.17 0.33 -0.04 -0.22 0.09 -0.03 9 1 0.63 -0.05 0.08 -0.39 0.04 -0.05 -0.47 -0.08 -0.05 10 6 -0.09 0.09 0.00 -0.12 0.05 0.02 -0.09 0.06 -0.02 11 6 0.09 0.06 0.01 0.10 0.02 0.01 -0.20 -0.07 -0.02 12 1 -0.65 0.12 -0.09 0.34 -0.01 0.04 -0.44 0.15 -0.07 13 1 0.01 0.04 0.00 0.21 0.28 0.01 -0.34 -0.17 -0.03 14 1 -0.05 -0.14 0.04 -0.19 -0.09 0.07 0.05 0.03 -0.05 15 1 0.01 -0.15 -0.03 0.27 -0.01 -0.13 -0.01 0.09 -0.03 16 1 0.07 0.00 -0.10 -0.30 0.01 -0.08 0.17 -0.05 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.02 -0.01 0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1766 1532.3380 1638.7744 Red. masses -- 4.9339 5.0437 10.4085 Frc consts -- 6.4553 6.9776 16.4693 IR Inten -- 14.7061 38.9147 4.0110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.18 -0.03 0.06 0.18 -0.01 -0.16 0.45 -0.05 2 6 -0.03 -0.18 0.01 -0.21 -0.02 -0.02 0.15 -0.21 0.03 3 6 0.26 0.04 0.03 0.16 -0.23 0.03 0.04 0.38 -0.02 4 6 -0.23 0.11 -0.04 0.25 0.20 0.03 0.13 -0.47 0.05 5 6 -0.04 -0.18 0.01 -0.21 0.07 -0.03 -0.13 0.19 -0.03 6 6 0.24 0.13 0.02 0.01 -0.19 0.01 -0.06 -0.33 0.01 7 1 0.07 -0.01 -0.04 -0.15 0.05 -0.03 0.17 -0.03 0.02 8 1 0.13 -0.52 0.05 0.16 -0.15 0.03 0.07 -0.12 0.02 9 1 0.04 -0.16 0.01 0.46 -0.10 0.06 -0.09 -0.09 0.00 10 6 -0.07 0.02 -0.01 -0.04 0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 -0.06 -0.01 -0.01 0.03 -0.01 12 1 -0.04 -0.15 0.00 0.49 -0.01 0.06 0.03 0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 0.02 0.11 0.02 0.01 14 1 0.01 0.04 0.00 -0.08 -0.01 0.02 0.03 -0.04 -0.01 15 1 -0.02 0.08 0.00 -0.08 0.06 0.03 0.04 0.00 -0.02 16 1 -0.12 0.01 0.00 -0.13 -0.03 -0.03 0.23 -0.01 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 -- 1649.9194 2653.0008 2655.3510 Red. masses -- 10.9573 1.0843 1.0856 Frc consts -- 17.5744 4.4964 4.5100 IR Inten -- 16.7965 66.8386 88.5889 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.02 -0.01 -0.04 -0.23 -0.04 0.09 0.52 0.10 8 1 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.00 -0.01 0.01 0.02 0.03 -0.03 -0.04 -0.06 11 6 0.03 0.01 0.01 -0.01 0.04 -0.07 0.00 0.02 -0.03 12 1 -0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 -0.03 0.16 0.08 0.71 0.07 0.03 0.32 15 1 -0.02 0.07 0.02 -0.13 0.01 -0.31 0.28 -0.01 0.68 16 1 -0.01 0.00 0.02 -0.04 -0.51 0.15 -0.02 -0.23 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 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 -- 2720.0118 2734.2439 2747.4204 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6262 4.7569 IR Inten -- 60.5321 89.7953 14.2488 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 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 7 1 0.15 0.76 0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 9 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 10 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 14 1 0.01 0.00 0.04 0.12 0.03 0.57 0.01 0.00 0.03 15 1 -0.22 -0.03 -0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 16 1 0.00 0.06 -0.02 0.04 0.74 -0.27 0.00 0.05 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0805 2757.7772 2766.7538 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.5432 212.9563 136.0918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 7 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 8 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 9 1 0.09 0.69 -0.03 0.04 0.30 -0.01 0.04 0.35 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 13 1 -0.48 0.36 -0.09 -0.15 0.11 -0.03 0.41 -0.31 0.07 14 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.077182621.013293181.26805 X 0.99998 -0.00026 0.00617 Y 0.00032 0.99996 -0.00941 Z -0.00617 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68857 0.56730 Zero-point vibrational energy 356047.0 (Joules/Mol) 85.09728 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.24 166.41 211.65 340.52 389.65 (Kelvin) 426.62 490.79 505.55 620.28 641.19 674.22 803.28 832.31 925.74 995.92 1068.81 1148.72 1195.63 1241.33 1267.97 1298.30 1365.58 1397.91 1416.98 1508.15 1536.66 1560.62 1588.46 1627.83 1655.26 1664.44 1726.48 1779.43 1792.61 1820.27 1825.21 1831.38 1861.97 1948.27 2144.03 2204.69 2357.83 2373.86 3817.07 3820.45 3913.49 3933.96 3952.92 3959.63 3967.82 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.342 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645847D-46 -46.189870 -106.356107 Total V=0 0.153743D+17 16.186794 37.271471 Vib (Bot) 0.846107D-60 -60.072575 -138.322215 Vib (Bot) 1 0.449180D+01 0.652420 1.502253 Vib (Bot) 2 0.176863D+01 0.247637 0.570205 Vib (Bot) 3 0.137954D+01 0.139735 0.321753 Vib (Bot) 4 0.829724D+00 -0.081066 -0.186662 Vib (Bot) 5 0.713325D+00 -0.146713 -0.337819 Vib (Bot) 6 0.642626D+00 -0.192042 -0.442193 Vib (Bot) 7 0.543963D+00 -0.264431 -0.608875 Vib (Bot) 8 0.524609D+00 -0.280164 -0.645102 Vib (Bot) 9 0.403802D+00 -0.393832 -0.906832 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360370D+00 -0.443251 -1.020623 Vib (Bot) 12 0.278840D+00 -0.554645 -1.277117 Vib (Bot) 13 0.263818D+00 -0.578696 -1.332497 Vib (V=0) 0.201414D+03 2.304090 5.305363 Vib (V=0) 1 0.501954D+01 0.700664 1.613338 Vib (V=0) 2 0.233795D+01 0.368835 0.849273 Vib (V=0) 3 0.196736D+01 0.293883 0.676692 Vib (V=0) 4 0.146873D+01 0.166943 0.384399 Vib (V=0) 5 0.137111D+01 0.137072 0.315620 Vib (V=0) 6 0.131423D+01 0.118671 0.273250 Vib (V=0) 7 0.123885D+01 0.093018 0.214181 Vib (V=0) 8 0.122472D+01 0.088036 0.202710 Vib (V=0) 9 0.114269D+01 0.057930 0.133389 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111633D+01 0.047794 0.110050 Vib (V=0) 12 0.107250D+01 0.030396 0.069989 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891641D+06 5.950190 13.700819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019655 -0.000008652 -0.000000895 2 6 -0.000005502 -0.000013837 0.000002539 3 6 -0.000004824 0.000013141 0.000001379 4 6 0.000033859 -0.000013091 -0.000001841 5 6 -0.000023833 -0.000002013 0.000004830 6 6 -0.000004838 0.000020703 -0.000001794 7 1 -0.000001443 -0.000006110 0.000001296 8 1 -0.000002358 -0.000002854 -0.000001906 9 1 0.000000407 0.000005027 -0.000002827 10 6 0.000001761 0.000006727 0.000005627 11 6 -0.000026758 0.000011447 0.000017230 12 1 0.000003876 -0.000000290 0.000001097 13 1 -0.000001816 -0.000000803 0.000001548 14 1 0.000003678 0.000001547 -0.000012264 15 1 -0.000000289 0.000000371 -0.000003812 16 1 0.000005538 -0.000006409 -0.000009413 17 16 -0.000000482 -0.000018360 0.000010094 18 8 -0.000006928 0.000009271 -0.000002893 19 8 0.000010299 0.000004185 -0.000007995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033859 RMS 0.000010008 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018564 RMS 0.000004518 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19372 0.21233 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48164 0.49191 0.52695 0.53125 0.53609 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 67.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022155 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 -0.00001 0.00000 -0.00006 -0.00006 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R4 2.64714 0.00000 0.00000 0.00005 0.00005 2.64719 R5 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05886 R6 2.66184 -0.00001 0.00000 -0.00007 -0.00007 2.66178 R7 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 -0.00001 0.00000 -0.00006 -0.00006 2.63724 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09523 0.00000 0.00000 0.00002 0.00002 2.09525 R14 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R15 2.70756 0.00000 0.00000 0.00000 0.00000 2.70755 R16 2.10308 0.00001 0.00000 0.00006 0.00006 2.10314 R17 2.08991 -0.00001 0.00000 -0.00007 -0.00007 2.08984 R18 3.47980 0.00001 0.00000 0.00004 0.00004 3.47985 R19 3.17319 -0.00001 0.00000 -0.00006 -0.00006 3.17314 R20 2.76834 0.00001 0.00000 0.00003 0.00003 2.76838 A1 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A2 2.09521 0.00000 0.00000 0.00003 0.00003 2.09523 A3 2.09532 0.00000 0.00000 -0.00004 -0.00004 2.09528 A4 2.09846 0.00000 0.00000 -0.00002 -0.00002 2.09843 A5 2.09135 0.00000 0.00000 0.00006 0.00006 2.09141 A6 2.09338 0.00000 0.00000 -0.00004 -0.00004 2.09334 A7 2.09508 0.00000 0.00000 0.00002 0.00002 2.09510 A8 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A9 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A10 2.08225 0.00000 0.00000 0.00000 0.00000 2.08226 A11 2.10387 0.00001 0.00000 0.00004 0.00004 2.10391 A12 2.09664 -0.00001 0.00000 -0.00004 -0.00004 2.09660 A13 2.09962 0.00000 0.00000 -0.00002 -0.00002 2.09960 A14 2.09372 0.00000 0.00000 -0.00004 -0.00004 2.09368 A15 2.08981 0.00000 0.00000 0.00006 0.00006 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09283 0.00000 0.00000 -0.00004 -0.00004 2.09280 A18 2.09220 0.00000 0.00000 0.00003 0.00003 2.09224 A19 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97787 A20 1.96474 0.00000 0.00000 0.00002 0.00002 1.96476 A21 1.90109 0.00000 0.00000 -0.00003 -0.00003 1.90105 A22 1.90221 0.00000 0.00000 0.00002 0.00002 1.90223 A23 1.79464 0.00000 0.00000 0.00002 0.00002 1.79466 A24 1.91528 0.00000 0.00000 0.00002 0.00002 1.91530 A25 1.91819 0.00000 0.00000 -0.00003 -0.00003 1.91816 A26 1.96175 0.00000 0.00000 0.00010 0.00010 1.96184 A27 1.98126 -0.00001 0.00000 -0.00009 -0.00009 1.98117 A28 1.82832 0.00000 0.00000 -0.00003 -0.00003 1.82830 A29 1.89516 0.00000 0.00000 -0.00005 -0.00005 1.89511 A30 1.87169 0.00000 0.00000 0.00011 0.00011 1.87180 A31 1.77647 0.00000 0.00000 -0.00001 -0.00001 1.77646 A32 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 A33 1.91209 0.00000 0.00000 -0.00004 -0.00004 1.91205 A34 2.08412 0.00000 0.00000 0.00001 0.00001 2.08414 D1 -0.01322 0.00000 0.00000 -0.00006 -0.00006 -0.01328 D2 3.12610 0.00000 0.00000 -0.00001 -0.00001 3.12609 D3 3.13431 0.00000 0.00000 -0.00007 -0.00007 3.13424 D4 -0.00955 0.00000 0.00000 -0.00002 -0.00002 -0.00957 D5 0.01075 0.00000 0.00000 0.00012 0.00012 0.01087 D6 -3.13234 0.00000 0.00000 0.00013 0.00013 -3.13221 D7 -3.13679 0.00000 0.00000 0.00014 0.00014 -3.13665 D8 0.00331 0.00000 0.00000 0.00014 0.00014 0.00345 D9 0.00063 0.00000 0.00000 -0.00012 -0.00012 0.00051 D10 3.10269 0.00000 0.00000 -0.00017 -0.00017 3.10252 D11 -3.13869 0.00000 0.00000 -0.00017 -0.00017 -3.13886 D12 -0.03663 0.00000 0.00000 -0.00022 -0.00022 -0.03685 D13 0.01432 0.00000 0.00000 0.00024 0.00024 0.01456 D14 -3.09617 0.00000 0.00000 0.00030 0.00030 -3.09587 D15 -3.08834 0.00000 0.00000 0.00029 0.00029 -3.08805 D16 0.08436 0.00000 0.00000 0.00035 0.00035 0.08471 D17 -0.27619 0.00000 0.00000 -0.00018 -0.00018 -0.27637 D18 1.89260 0.00000 0.00000 -0.00017 -0.00017 1.89243 D19 -2.26221 0.00000 0.00000 -0.00016 -0.00016 -2.26237 D20 2.82619 0.00000 0.00000 -0.00022 -0.00022 2.82597 D21 -1.28820 0.00000 0.00000 -0.00022 -0.00022 -1.28842 D22 0.84018 0.00000 0.00000 -0.00021 -0.00021 0.83997 D23 -0.01682 0.00000 0.00000 -0.00018 -0.00018 -0.01700 D24 3.13349 0.00000 0.00000 -0.00017 -0.00017 3.13333 D25 3.09380 0.00000 0.00000 -0.00024 -0.00024 3.09356 D26 -0.03907 0.00000 0.00000 -0.00023 -0.00023 -0.03930 D27 1.41837 0.00000 0.00000 -0.00037 -0.00037 1.41800 D28 -2.83595 0.00000 0.00000 -0.00037 -0.00037 -2.83632 D29 -0.70777 0.00000 0.00000 -0.00022 -0.00022 -0.70799 D30 -1.69187 0.00000 0.00000 -0.00031 -0.00031 -1.69218 D31 0.33700 0.00000 0.00000 -0.00031 -0.00031 0.33669 D32 2.46518 0.00000 0.00000 -0.00016 -0.00016 2.46502 D33 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D34 -3.13573 0.00000 0.00000 -0.00001 -0.00001 -3.13574 D35 3.13725 0.00000 0.00000 -0.00001 -0.00001 3.13724 D36 -0.00284 0.00000 0.00000 -0.00002 -0.00002 -0.00286 D37 -1.10362 0.00000 0.00000 -0.00008 -0.00008 -1.10369 D38 3.07666 0.00000 0.00000 -0.00002 -0.00002 3.07664 D39 1.05447 0.00000 0.00000 -0.00007 -0.00007 1.05441 D40 0.41591 0.00000 0.00000 -0.00004 -0.00004 0.41587 D41 2.39859 0.00000 0.00000 -0.00008 -0.00008 2.39850 D42 -1.72300 0.00000 0.00000 0.00010 0.00010 -1.72290 D43 0.25967 0.00000 0.00000 0.00006 0.00006 0.25973 D44 2.59344 0.00000 0.00000 0.00011 0.00011 2.59355 D45 -1.70707 0.00000 0.00000 0.00006 0.00006 -1.70701 D46 0.46551 0.00000 0.00000 0.00016 0.00016 0.46567 D47 -1.43353 0.00000 0.00000 0.00017 0.00017 -1.43336 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.137545D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1087 -DE/DX = 0.0 ! ! R14 R(10,15) 1.107 -DE/DX = 0.0 ! ! R15 R(10,18) 1.4328 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1059 -DE/DX = 0.0 ! ! R18 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8994 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0464 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0533 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2327 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8254 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9418 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0393 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7146 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2079 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3043 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5429 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1287 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2994 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9615 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7372 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.215 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9105 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8744 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3263 -DE/DX = 0.0 ! ! A20 A(3,10,15) 112.5716 -DE/DX = 0.0 ! ! A21 A(3,10,18) 108.9243 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.9888 -DE/DX = 0.0 ! ! A23 A(7,10,18) 102.8251 -DE/DX = 0.0 ! ! A24 A(15,10,18) 109.7375 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9044 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.3999 -DE/DX = 0.0 ! ! A27 A(4,11,17) 113.5181 -DE/DX = 0.0 ! ! A28 A(14,11,16) 104.7552 -DE/DX = 0.0 ! ! A29 A(14,11,17) 108.5847 -DE/DX = 0.0 ! ! A30 A(16,11,17) 107.2398 -DE/DX = 0.0 ! ! A31 A(11,17,18) 101.7844 -DE/DX = 0.0 ! ! A32 A(11,17,19) 103.2397 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5544 -DE/DX = 0.0 ! ! A34 A(10,18,17) 119.4114 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7576 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1124 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5829 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5471 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6159 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.47 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7245 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1895 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.036 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7709 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8338 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.0989 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8204 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3976 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9486 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8334 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -15.8246 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 108.4379 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -129.6148 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 161.9289 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -73.8086 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 48.1387 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9637 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.536 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2619 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2385 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 81.2666 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -162.488 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -40.5522 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -96.9367 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 19.3086 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 141.2445 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2499 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6642 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7514 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1627 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) -63.2325 -DE/DX = 0.0 ! ! D38 D(7,10,18,17) 176.2797 -DE/DX = 0.0 ! ! D39 D(15,10,18,17) 60.4168 -DE/DX = 0.0 ! ! D40 D(4,11,17,18) 23.8301 -DE/DX = 0.0 ! ! D41 D(4,11,17,19) 137.4289 -DE/DX = 0.0 ! ! D42 D(14,11,17,18) -98.7208 -DE/DX = 0.0 ! ! D43 D(14,11,17,19) 14.878 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 148.5931 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) -97.8081 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) 26.6716 -DE/DX = 0.0 ! ! D47 D(19,17,18,10) -82.1352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|MK2815|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-5.4597064593,-1.7756907535,0.1215363639|C,- 4.0686026525,-1.7244588388,0.0148295456|C,-3.4110276702,-0.4891755145, -0.0477905352|C,-4.1526398492,0.7075166898,-0.0024445193|C,-5.55104219 49,0.64580571,0.1232872318|C,-6.1988938502,-0.5889102717,0.1821155482| H,-1.416004116,-1.3706253961,0.1716530696|H,-5.9680525977,-2.737218006 9,0.1631324414|H,-3.4932073267,-2.6490641998,-0.0176438649|C,-1.911725 7207,-0.4204599949,-0.1125501513|C,-3.473259339,2.0206512343,-0.125690 4266|H,-6.1339023083,1.5639146053,0.1669831741|H,-7.2835353692,-0.6286 764474,0.2740741507|H,-3.2786695387,2.2474340801,-1.1977209732|H,-1.54 33816592,-0.1056802537,-1.1079249096|H,-4.1044475393,2.8566467568,0.22 89984252|S,-1.8795807368,2.1124716073,0.7922595611|O,-1.4448202291,0.4 933397983,0.8873588781|O,-0.9917143128,2.8043107454,-0.1453510696||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=2.086e-009|RMSF=1.0 01e-005|ZeroPoint=0.1356111|Thermal=0.1450003|Dipole=-1.4608247,-0.701 4737,0.2318972|DipoleDeriv=-0.3177061,-0.0430739,0.0164032,-0.0248164, -0.2835675,-0.0096186,0.0085109,0.0088312,-0.1900135,-0.0520597,0.0512 859,-0.0208812,0.118451,-0.1468503,-0.0115274,-0.021126,-0.0082431,-0. 1180139,-0.0484745,0.0112726,-0.02896,-0.1837492,-0.2625694,-0.0104001 ,0.0280654,-0.0219691,-0.127103,0.0431509,0.1866251,-0.0017814,0.42399 71,0.4601558,0.0008418,-0.0688125,-0.0694259,0.1278476,-0.2410221,-0.0 910749,-0.0202258,0.049069,-0.3419178,-0.0218303,0.0066238,0.0145817,- 0.2320202,-0.199187,-0.0133825,0.0044484,-0.1010663,-0.0100753,0.01971 08,0.0150816,0.0020147,-0.1037833,0.1529102,-0.1346684,-0.0155759,-0.0 759641,0.1277279,-0.0393983,0.0094194,-0.1243301,0.1081326,0.1457608,0 .1007472,0.0026034,0.1209386,0.2784192,-0.0057281,0.0021487,-0.0097601 ,0.1582747,0.117904,-0.0932106,-0.0008877,-0.0747373,0.2543897,0.00927 63,-0.0002144,0.0058738,0.1480106,0.2691445,0.3928589,0.1255605,0.3208 547,-0.0516085,0.2114034,0.1995052,0.4158379,0.0872801,-0.8532565,-0.0 750096,0.0603241,-0.2279617,-0.8174556,0.0275271,-0.2148146,0.1024736, -0.7923082,0.1730773,-0.0886887,0.0041601,-0.1162963,0.2077568,0.00559 28,-0.0013144,0.0067433,0.1619262,0.3209138,0.0267743,-0.0115578,0.006 2694,0.0770582,-0.0015196,-0.0159735,-0.0050601,0.1479534,0.1116995,-0 .0356011,-0.0399157,-0.0259546,0.2071175,-0.0297565,0.0463125,-0.05495 14,0.3046119,0.0810387,-0.0355082,-0.0463514,-0.041026,0.0862745,-0.02 57103,-0.0965573,0.0038737,0.1578118,0.1992219,-0.0493599,-0.0070478,- 0.1013071,0.2477995,-0.010009,-0.0492229,-0.0249005,0.1951798,1.607729 5,0.5250747,0.1719527,0.2486603,1.8999219,-0.0496501,-0.2671337,-0.377 0119,1.2553602,-0.6289237,-0.2298274,-0.0596663,-0.1278363,-1.0470185, 0.0621585,-0.0753061,-0.4212591,-0.6052483,-0.8818706,-0.4052524,-0.13 25756,-0.187483,-0.8857029,-0.1213457,0.4947352,0.5567135,-0.6838745|P olar=123.6617152,20.163267,121.7834754,-1.0449346,-2.4307257,37.997229 6|HyperPolar=-37.9841981,-94.5318843,-164.7649044,-59.5688204,124.1496 836,52.9254288,8.4528818,-6.6434292,-50.5150171,-5.420807|PG=C01 [X(C8 H8O2S1)]|NImag=0||0.64637881,-0.01513651,0.62080519,-0.04023005,0.0013 7417,0.14385658,-0.32414767,-0.07528685,0.02036658,0.65208324,0.056956 10,-0.09634845,-0.00404721,0.01838008,0.61724284,0.01897772,0.00669143 ,-0.06614466,-0.03675998,-0.00521557,0.14430023,-0.04137297,-0.0314526 6,0.00430644,-0.13370516,-0.14999882,0.00543913,0.67751808,-0.13939348 ,0.04580273,0.01030356,-0.02758354,-0.26976633,0.00360185,0.01643092,0 .67225762,0.00495371,0.00155283,0.00488610,0.00516678,0.01327796,-0.06 396508,-0.02657059,-0.00151928,0.16529993,-0.09256117,0.04611543,0.006 42322,0.09854062,0.05883787,-0.00827262,-0.14801828,0.03601860,0.00662 888,0.66325267,0.04325926,-0.02935364,-0.00303687,-0.04595665,-0.08909 023,0.00416536,0.15220649,-0.23933653,-0.00998897,0.01174119,0.6832204 2,0.00738109,-0.00439985,-0.00388561,-0.00800312,-0.00367054,0.0055060 7,0.00651141,-0.00033799,-0.06543702,-0.04708259,-0.01766416,0.1675530 4,0.10068503,-0.04681285,-0.00689783,-0.08526934,-0.04756116,0.0074022 1,-0.04659877,0.12819565,0.00285510,-0.30171882,-0.06260129,0.02095720 ,0.62678793,0.06166798,-0.09439822,-0.00431605,-0.04964250,-0.03887786 ,0.00413699,0.02622156,0.05759220,-0.00255872,0.05921269,-0.09013045,- 0.00549253,0.02743027,0.63617123,-0.00837532,0.00451071,0.00706371,0.0 0739298,0.00423137,-0.00345370,0.00320493,-0.01040804,0.00501215,0.021 14721,0.00389201,-0.06643463,-0.04309512,-0.00479562,0.14348495,-0.157 22830,0.16519662,0.00769716,-0.05135680,0.02663261,0.00420819,-0.00792 346,0.00482960,0.00062110,-0.03628818,-0.03353734,0.00412362,-0.146415 48,-0.16113947,0.00727139,0.60902640,0.03194363,-0.25506958,-0.0037087 4,0.13598844,0.05874751,-0.01151822,0.00072984,-0.11527034,0.00133473, -0.14162597,0.04196137,0.01244420,-0.02959438,-0.27660252,0.00280450,0 .00176079,0.65994447,0.00840349,-0.01397511,-0.06618919,0.00384716,-0. 00254837,0.00586654,0.00026911,0.00035813,-0.00310970,0.00479480,0.002 47384,0.00421986,0.00629440,0.01413845,-0.06484910,-0.03962513,-0.0010 3488,0.14571041,0.00029332,-0.00006213,0.00016673,-0.00224018,0.000072 83,-0.00009744,-0.02819207,0.02362777,-0.00719858,-0.00251155,-0.00088 606,0.00008907,-0.00048039,0.00051452,0.00036059,0.00013652,0.00025128 ,-0.00001910,0.09107755,0.00000270,-0.00023221,-0.00008049,-0.00067991 ,0.00031531,-0.00000460,0.01055753,-0.00048073,0.00144960,-0.00043021, -0.00022191,0.00027688,-0.00016262,0.00013849,0.00002377,-0.00011111,0 .00003940,-0.00000496,-0.08256948,0.20897743,0.00004956,0.00002807,-0. 00008491,-0.00029856,-0.00030328,0.00005073,-0.00062080,0.00046916,0.0 0380748,0.00021998,0.00012873,0.00042254,-0.00000218,0.00003017,-0.000 07720,-0.00002168,0.00004976,0.00000717,0.02580371,-0.03949190,0.05160 827,-0.07457801,-0.07650548,0.00276623,-0.02953748,-0.02768379,0.00282 768,-0.00302808,0.00053864,0.00060153,0.00013009,-0.00015857,0.0000774 8,-0.00097442,0.00155641,0.00049674,0.00674157,0.01127533,-0.00012382, 0.00001284,-0.00001693,0.00000757,0.10158590,-0.07644905,-0.17890315,0 .00626434,-0.01327686,-0.00441960,0.00096272,-0.00015420,0.00038073,0. 00005238,0.00007570,-0.00012310,0.00012081,0.00184517,-0.00182310,-0.0 0016360,-0.00311576,-0.04045156,0.00025203,-0.00003418,0.00008030,-0.0 0000967,0.09044474,0.22472772,0.00273395,0.00620409,-0.04160960,0.0027 0851,0.00215581,0.00515043,0.00070107,-0.00001953,0.00540234,0.0000210 5,0.00011469,0.00027521,0.00052828,-0.00012271,0.00513434,-0.00008837, -0.00089020,0.00549903,-0.00001583,0.00000247,0.00003195,-0.00630688,- 0.00734957,0.02394025,-0.03196571,0.02561429,0.00262055,-0.08534505,0. 08261988,0.00214342,0.00743200,-0.00840968,0.00013310,-0.00088356,-0.0 0070152,0.00051706,0.00026243,-0.00033838,-0.00002162,-0.00312277,-0.0 0045960,0.00066468,-0.00045100,-0.00032660,0.00000908,-0.00073750,0.00 009330,-0.00005000,0.11524165,0.01115779,-0.00150514,-0.00081973,0.082 98774,-0.16728692,-0.00474051,0.00599244,-0.04067241,0.00000490,-0.001 80794,-0.00220076,0.00025969,-0.00007305,0.00060810,-0.00000558,-0.000 22465,-0.00005860,0.00007538,-0.00073401,0.00009223,-0.00007995,-0.000 20998,0.00091877,0.00000969,-0.09699537,0.21163143,0.00307856,-0.00190 365,0.00557798,0.00163272,-0.00521702,-0.04200752,0.00011118,0.0015266 1,0.00580383,0.00068627,0.00001895,0.00532761,-0.00027918,-0.00014308, 0.00010354,0.00064869,0.00034015,0.00546642,-0.00011896,0.00000042,0.0 0025981,-0.00003907,-0.00000326,-0.00127048,-0.00574265,0.00523546,0.0 2377083,0.00283023,-0.00261947,-0.00092341,-0.03331512,-0.02112000,0.0 0302842,-0.22513546,-0.00070500,0.01403441,-0.03407731,0.02247395,0.00 013397,-0.00186919,0.00012607,0.00085554,0.00051273,0.00233284,0.00001 759,-0.06777163,0.06738246,-0.02307670,-0.00019521,-0.00009177,-0.0000 0247,0.00000911,-0.00107388,0.00010796,0.46756895,0.00048907,-0.002980 97,-0.00021686,-0.02909556,-0.00800394,0.00227679,0.00490084,-0.053210 73,0.00243027,0.02703200,0.00077548,-0.00257427,0.00024870,-0.00341376 ,0.00002228,0.00017381,0.00133680,0.00002121,0.06650802,-0.15718135,0. 04543242,-0.00042889,-0.00006780,0.00004257,-0.00110741,-0.00131727,0. 00034335,-0.01729647,0.42919456,0.00134608,-0.00016727,0.00505445,0.00 235042,0.00006126,0.00551792,0.01827321,0.00381612,-0.05937320,0.00336 456,0.00278413,0.00377640,-0.00064186,-0.00120032,0.00523105,0.0003775 6,0.00095484,0.00006342,-0.02085744,0.04053643,-0.04709945,0.00002221, -0.00012022,-0.00032776,-0.00012926,-0.00025646,-0.00132999,-0.0039291 2,-0.00024520,0.40642522,0.00204768,-0.00172628,-0.00010969,-0.0017173 4,0.00020928,0.00112915,0.00978012,0.00502206,-0.00162205,-0.09288758, -0.07451475,0.00716085,-0.03321560,-0.03392673,0.00615971,-0.00303738, 0.00322023,0.00076682,0.00041628,-0.00004168,0.00029996,0.00016342,0.0 0025803,-0.00016595,-0.00011683,0.00043893,-0.00005945,-0.00725769,-0. 00076745,-0.00389378,0.36688782,0.00030317,-0.00126623,-0.00002338,0.0 0211060,-0.00188450,0.00076197,-0.00266366,-0.04755322,0.00165468,-0.0 8220425,-0.21291168,0.01149816,-0.02467296,-0.01128234,0.00398170,-0.0 0022139,0.00267618,0.00016166,0.00013874,0.00078817,0.00082448,0.00026 344,0.00052771,-0.00011946,-0.00057970,-0.00017433,-0.00004425,-0.0029 6516,-0.00226293,-0.00207012,0.03951940,0.48860124,0.00023759,0.000424 22,0.00012726,0.00068850,-0.00085239,0.00498054,-0.00102991,0.00153221 ,0.00565979,0.00826915,0.01391631,-0.06072232,0.00508033,0.00298531,0. 00616011,0.00021521,-0.00032296,0.00514752,0.00037889,0.00024396,0.000 56965,-0.00014049,-0.00014238,-0.00088983,-0.00014981,-0.00005888,-0.0 0045623,-0.00064653,0.00015421,-0.00357810,-0.04309645,-0.00725766,0.3 4867121,-0.00062038,-0.00146497,0.00053512,0.00014743,-0.00026130,-0.0 0001856,-0.00291103,-0.00046120,0.00072029,-0.03233508,0.02467825,0.00 328866,-0.08758602,0.08404136,0.00342683,0.00717042,-0.00717701,-0.000 09769,-0.00011914,-0.00001891,0.00000152,0.00021758,-0.00012991,-0.000 04709,-0.00007144,0.00011209,-0.00006729,-0.00025919,0.00047450,-0.000 01784,-0.00106979,0.00019176,-0.00004884,0.11766617,-0.00191267,-0.002 06923,0.00018064,-0.00008008,0.00063352,0.00005195,-0.00001710,-0.0003 2844,0.00001834,0.01092281,0.00026045,-0.00106261,0.08400981,-0.165617 58,-0.00640361,0.00672763,-0.04159644,-0.00030212,-0.00002625,-0.00004 573,-0.00002789,0.00018658,-0.00039656,-0.00002778,0.00010717,-0.00017 213,-0.00001916,0.00013761,0.00021042,0.00021025,-0.00020467,-0.000956 39,0.00033249,-0.09834899,0.21003585,0.00034059,0.00023392,0.00544657, 0.00011504,0.00015353,0.00007817,0.00082430,-0.00009795,0.00511521,0.0 0287314,-0.00202905,0.00566817,0.00369857,-0.00627798,-0.04152159,-0.0 0020194,0.00063848,0.00555911,-0.00000185,0.00000853,0.00000364,-0.000 04029,0.00001730,-0.00027802,-0.00005314,-0.00001680,-0.00083874,0.000 01423,-0.00001025,-0.00030240,-0.00001695,-0.00003448,-0.00195778,-0.0 0749754,0.00735143,0.02372658,-0.02763236,0.01351687,0.00279201,-0.000 68092,0.00137912,0.00056885,0.00054934,0.00022382,-0.00011321,-0.00037 427,-0.00169974,0.00051027,-0.02490528,-0.01518050,0.00262310,-0.21762 526,-0.00654626,0.01489747,-0.00006291,0.00009031,0.00001027,0.0004292 4,0.00057428,-0.00013959,-0.00026253,0.00010265,-0.00001996,-0.0003883 8,-0.00022627,-0.00033535,-0.00004506,0.00033887,-0.00002610,0.0005392 5,-0.00053542,-0.00016203,0.27024052,0.02821347,-0.00550592,-0.0023858 0,0.00119163,-0.00252824,-0.00007610,-0.00004114,0.00017950,-0.0000045 0,-0.00068732,-0.00253476,0.00008882,-0.02989837,-0.00897176,0.0025529 4,-0.00664741,-0.03431115,0.00051490,-0.00000519,-0.00000045,0.0000015 1,0.00088001,-0.00025622,-0.00007415,0.00042248,0.00008671,-0.00002387 ,-0.00003434,-0.00000575,-0.00002387,-0.00062742,-0.00014583,0.0000127 3,-0.00085648,-0.00037399,0.00007036,0.00805535,0.05434482,0.00272436, -0.00107697,0.00553623,0.00049971,-0.00008636,0.00524070,0.00003046,-0 .00020243,0.00024946,0.00041598,0.00035944,0.00561609,0.00275991,0.001 42365,0.00533016,0.01490201,0.00038248,-0.04334956,-0.00003613,0.00000 116,0.00001270,-0.00013041,-0.00004219,-0.00116904,0.00000221,-0.00000 209,-0.00037420,0.00001343,0.00003939,-0.00082908,-0.00017751,-0.00011 305,-0.00049235,-0.00015957,0.00004140,-0.00129830,-0.02093052,-0.0007 2877,0.02542728,-0.00039000,0.00018457,0.00000410,0.00018524,0.0002262 1,-0.00048180,-0.00071378,0.00003077,0.00032583,-0.00301687,-0.0123619 5,0.01352614,-0.00012244,-0.00017467,-0.00031533,-0.00003738,-0.000386 43,-0.00039591,-0.00004121,0.00003714,0.00002758,0.00001201,0.00001169 ,0.00008507,0.00002134,-0.00002613,0.00001564,0.00106011,0.00037760,0. 00034556,-0.03473189,-0.00515301,0.02990947,-0.00007065,-0.00021775,0. 00027861,0.00000268,0.00000167,0.00006036,0.04640772,0.00005161,-0.000 00184,-0.00003203,-0.00005646,0.00010157,-0.00064977,-0.00013905,-0.00 110698,0.00009058,-0.01296134,-0.01575997,0.02499200,-0.00042064,-0.00 097690,-0.00001372,-0.00008017,0.00000206,-0.00065257,0.00000303,-0.00 009757,-0.00007697,-0.00001368,-0.00004442,0.00011167,0.00004488,-0.00 003521,0.00006960,0.00007576,0.00010390,0.00050350,-0.00686746,-0.0389 4341,0.03318359,0.00002759,0.00017727,0.00020194,-0.00008121,-0.000008 21,0.00006178,0.01266512,0.05062645,-0.00022758,-0.00008806,-0.0000286 0,0.00028695,0.00010739,-0.00002549,-0.00039543,-0.00060009,-0.0000845 5,0.00980899,0.01602362,-0.00821809,-0.00027747,-0.00011780,-0.0003585 0,-0.00003224,-0.00002161,0.00005451,-0.00006008,0.00004014,-0.0000272 1,0.00004284,0.00007926,0.00001545,-0.00004119,0.00002276,0.00004282,0 .00037227,0.00053669,0.00034497,0.03223711,0.03401899,-0.19702091,0.00 010592,-0.00006662,0.00010848,0.00005927,-0.00002617,0.00003624,-0.034 00289,-0.04651608,0.24172309,-0.00038525,-0.00016440,-0.00072879,-0.00 134470,0.00042927,0.00008393,-0.02518247,-0.00973878,0.02487235,-0.001 15331,-0.00050703,0.00041470,0.00018204,0.00018409,-0.00073247,0.00001 839,-0.00021746,-0.00001263,0.00512368,0.00341299,-0.00542718,-0.00005 481,-0.00000160,0.00004320,-0.00000884,0.00006510,0.00023157,-0.051078 55,-0.01626296,0.05490721,0.00043822,-0.00002867,0.00009757,-0.0000032 1,-0.00000599,0.00005533,0.00000855,0.00000227,0.00012009,-0.00016867, 0.00018016,-0.00006852,0.06955281,-0.00010564,0.00023503,-0.00005827,0 .00037687,-0.00009235,-0.00003378,-0.00477982,0.00305729,0.00280383,0. 00047383,-0.00011962,0.00004840,0.00016534,-0.00006544,-0.00014301,-0. 00007188,-0.00020158,0.00000730,-0.00232927,-0.00920022,0.01903448,0.0 0002587,-0.00000403,0.00000137,-0.00013248,0.00001785,0.00009264,-0.01 747545,-0.05027407,0.05390998,0.00001143,0.00050962,0.00051011,0.00000 581,0.00001836,-0.00000916,0.00003646,-0.00000028,0.00001931,0.0001998 5,-0.00020278,-0.00005236,0.02302798,0.05834877,-0.00016526,0.00017684 ,0.00000103,0.00017747,-0.00012590,-0.00029546,0.01332937,0.00379492,- 0.00413446,-0.00053952,-0.00041055,0.00029671,0.00030356,0.00023621,-0 .00014064,-0.00021348,-0.00028699,0.00000257,0.00120988,0.01020260,-0. 00886679,0.00001514,0.00004509,0.00002386,-0.00004360,0.00011426,0.000 05138,0.05215857,0.04635684,-0.16663686,0.00049322,0.00033716,-0.00075 566,0.00000403,-0.00004417,0.00002911,0.00011692,0.00000502,0.00000720 ,-0.00013607,-0.00000644,0.00018961,-0.06541646,-0.04819255,0.21937076 ,-0.00001222,-0.00005645,-0.00000501,0.00010624,-0.00024556,0.00015225 ,-0.00065021,-0.00151092,0.00036997,0.00919928,-0.00434362,-0.00258896 ,-0.00089032,-0.00151413,0.00002032,-0.00008266,0.00019974,-0.00001500 ,-0.00010712,-0.00008337,-0.00019130,0.00000431,0.00002675,-0.00000475 ,-0.00002180,-0.00006437,-0.00000206,0.00021314,-0.00047249,0.00030716 ,-0.09450286,0.08120590,0.03564060,-0.00056022,-0.00053492,0.00001573, 0.00002309,-0.00002003,0.00000031,-0.00154941,0.00531022,0.00908966,-0 .00000403,0.00000104,0.00004808,0.11576912,0.00010956,0.00014148,-0.00 000519,0.00024698,-0.00038918,0.00022458,-0.00125614,-0.00180336,0.000 15997,0.00648078,-0.03810634,-0.00843500,-0.00093975,-0.00159932,-0.00 009226,0.00024350,-0.00001392,0.00019655,0.00000926,-0.00006638,-0.000 00195,-0.00005358,-0.00008941,-0.00003469,-0.00002142,-0.00010078,-0.0 0001412,0.00003795,-0.00009011,-0.00009060,0.07500335,-0.13487229,-0.0 4451901,-0.00084373,0.00011023,-0.00006596,-0.00007273,0.00006633,-0.0 0001005,0.00251312,0.00203332,-0.00452873,0.00003505,-0.00001970,-0.00 004720,-0.09218884,0.17387469,-0.00002515,-0.00011253,-0.00001607,-0.0 0006888,0.00012982,0.00000946,0.00061190,0.00014413,0.00031181,-0.0002 0197,-0.00105808,0.00417142,-0.00042602,-0.00000423,-0.00012472,0.0000 9511,0.00007464,-0.00006940,-0.00005433,-0.00006969,-0.00006990,0.0000 2179,0.00003844,0.00001713,0.00000353,0.00002431,0.00000390,-0.0001374 6,-0.00061011,0.00002481,0.03390930,-0.04504695,-0.05030436,-0.0000257 6,-0.00008826,0.00038232,0.00000694,0.00001066,0.00004416,0.01446356,- 0.01345954,-0.01382835,-0.00000202,-0.00000531,0.00009363,-0.03852729, 0.05454914,0.05548963,-0.00073829,0.00158775,0.00009272,-0.00006485,0. 00128827,-0.00058930,-0.00277681,-0.00117467,-0.00034251,-0.02321670,- 0.02056008,-0.00488388,0.00290559,0.00195047,-0.00130740,0.00007596,-0 .00157364,0.00017421,0.00082909,-0.00009215,-0.00030627,-0.00036304,-0 .00065580,0.00009018,0.00052492,-0.00032639,-0.00002226,0.00677632,0.0 0612901,0.00725385,-0.07330637,-0.00953549,-0.04443311,-0.00056474,0.0 0019846,-0.00010081,-0.00038172,0.00008331,0.00011629,-0.00779453,0.00 249534,-0.01931840,0.00078334,0.00006752,-0.00090871,-0.02466624,0.012 18304,-0.00620098,0.32029511,0.00198678,-0.00061986,-0.00029126,-0.000 40761,-0.00115159,0.00092274,0.00362672,0.00095337,0.00148309,-0.01374 803,0.00089801,-0.00771479,-0.00163650,-0.00345097,0.00051489,0.000243 82,0.00173993,0.00027250,-0.00078180,-0.00322325,-0.00289593,-0.000107 40,-0.00031825,-0.00011258,0.00002148,-0.00034927,-0.00014524,-0.00364 401,-0.05448599,-0.02084390,-0.00965280,-0.04130574,-0.01166611,-0.000 02659,0.00069904,-0.00007085,-0.00059167,-0.00008200,-0.00001175,0.002 48940,0.00587276,0.00160099,0.00229641,0.00031834,-0.00117121,0.015181 48,0.00181202,0.00513835,0.10354261,0.33644002,-0.00039310,-0.00002111 ,-0.00001225,-0.00011569,0.00057689,-0.00027950,-0.00009907,-0.0013036 4,-0.00058068,-0.00636706,-0.00350743,0.00048166,0.00018791,0.00079749 ,-0.00047338,0.00021040,-0.00025737,0.00005010,-0.00257025,-0.00332723 ,-0.00404302,0.00005207,0.00011301,0.00009790,0.00010901,0.00014518,0. 00014389,0.01031879,-0.01864447,0.00830784,-0.03440405,-0.01413571,-0. 08096471,0.00010820,-0.00014768,0.00027664,0.00009969,0.00005003,0.000 07743,-0.02746795,0.00187091,-0.02021434,-0.00006102,-0.00438070,0.000 09943,-0.00056704,0.00163286,0.00631482,-0.08056400,-0.07899970,0.3451 1534,-0.00036805,-0.00053192,0.00106717,-0.00246389,-0.00007470,0.0001 2963,-0.02928278,-0.02547605,-0.02527463,-0.00070843,0.00059767,-0.000 22626,0.00012046,0.00006945,0.00068770,-0.00030754,-0.00016850,-0.0000 0859,0.00496816,0.00340300,0.00443773,0.00001828,0.00026894,-0.0000382 2,-0.00034776,0.00045844,-0.00014807,-0.05904575,-0.03820740,-0.060815 97,-0.00623677,0.01766598,-0.00240436,0.00015755,-0.00022953,-0.000024 14,0.00032511,0.00001573,-0.00015957,-0.00050581,-0.00025835,0.0004794 5,0.00385139,0.00035411,-0.00106698,-0.00192153,-0.00056478,-0.0014862 4,-0.02719817,0.02325522,-0.01527912,0.11819858,-0.00271274,0.00143566 ,0.00085053,0.00074257,0.00257814,-0.00150209,-0.02975002,-0.01012731, -0.01224560,-0.00340511,-0.00882190,0.00248065,0.00290337,0.00278390,- 0.00063592,-0.00051519,-0.00269930,-0.00005638,-0.00356857,-0.04009031 ,-0.02299762,-0.00009601,0.00004706,0.00012709,0.00017217,0.00038474,- 0.00010419,-0.02633468,-0.09938085,-0.08116997,0.01736544,-0.00071161, 0.00729152,-0.00013373,-0.00031826,0.00001879,0.00039977,0.00006971,-0 .00001742,-0.00063934,-0.00032518,-0.00169634,-0.00279480,-0.00341520, -0.01127599,-0.00031379,0.00074496,0.00134145,0.02381245,-0.13580508,0 .00483742,0.02571504,0.31703588,-0.00104626,0.00017074,0.00043753,-0.0 0005078,0.00145218,-0.00060125,-0.02477981,-0.01183790,-0.00547035,-0. 00054727,-0.00320097,0.00103102,0.00080848,0.00104993,0.00002254,-0.00 023765,-0.00088940,-0.00001749,0.00205900,-0.01041882,0.00238505,-0.00 002175,0.00014682,-0.00001951,-0.00004220,0.00026591,-0.00020417,-0.04 965417,-0.07641360,-0.15129322,-0.00135380,0.01447615,0.00874350,0.000 01938,-0.00021117,-0.00013750,0.00025331,0.00002386,-0.00007100,0.0004 1989,-0.00072937,-0.00028976,-0.00895208,-0.02428602,-0.03813624,-0.00 233956,-0.00045148,-0.00178263,-0.01048813,-0.00496759,-0.04511468,0.0 9755735,0.10196210,0.22232529,-0.00023206,-0.00039612,0.00005679,0.000 12237,-0.00008853,0.00012966,0.00021271,-0.00046174,-0.00016116,-0.001 36860,0.00287208,-0.00190768,-0.00089968,-0.00106172,0.00020135,-0.000 25720,0.00005101,0.00016833,-0.00088002,-0.00035301,-0.00092222,0.0001 5338,0.00031054,-0.00005214,-0.00015691,0.00022066,-0.00001369,0.00142 217,-0.00246911,0.00207009,-0.03160581,-0.01371256,0.01146021,0.000272 50,-0.00017689,-0.00011685,0.00024134,-0.00004849,-0.00005147,0.001453 38,0.00002511,0.00194098,-0.00057436,0.00014746,0.00063401,-0.00034679 ,-0.00092142,-0.00195589,-0.17112328,-0.12205029,0.15680314,0.00074754 ,-0.00084740,-0.00160275,0.20282056,-0.00043380,-0.00016501,0.00004929 ,0.00004338,0.00022294,-0.00005650,-0.00041317,-0.00057117,0.00000511, -0.00004232,0.00159814,-0.00085882,-0.00042280,-0.00008289,0.00012658, -0.00014309,-0.00017559,0.00010308,-0.00012825,0.00040866,-0.00011337, 0.00010295,0.00021515,-0.00001894,-0.00002350,0.00013332,-0.00000935,0 .00079317,0.00105427,0.00341226,-0.01271786,0.00116595,0.00423449,0.00 019114,-0.00027037,-0.00008198,0.00021625,-0.00002212,-0.00003747,0.00 022204,-0.00141421,0.00128400,0.00008806,0.00109042,0.00029210,-0.0005 7633,-0.00163181,-0.00099650,-0.11942340,-0.10793853,0.11470176,-0.006 29073,-0.02338895,0.01385650,0.13896078,0.12977198,0.00023813,0.000376 39,-0.00001643,0.00006270,-0.00008081,0.00007537,-0.00011659,0.0007823 2,0.00060579,-0.00163902,-0.00298117,0.00035365,0.00074109,0.00022927, -0.00010929,0.00004970,-0.00009107,-0.00006094,0.00096214,0.00061171,0 .00110935,-0.00012858,-0.00026137,-0.00002310,0.00007068,-0.00017761,- 0.00007167,-0.00268544,0.00105978,-0.00397803,0.00274149,0.00112948,0. 01707900,-0.00022979,0.00021465,-0.00005978,-0.00021124,0.00001251,0.0 0000553,0.00333815,0.00105115,-0.00241949,0.00057492,0.00073357,-0.001 19904,-0.00140316,0.00153314,-0.00066781,0.16174290,0.11896005,-0.2092 8289,0.00257374,0.01279189,0.00819205,-0.16668427,-0.13589478,0.190470 50||-0.00001965,0.00000865,0.00000090,0.00000550,0.00001384,-0.0000025 4,0.00000482,-0.00001314,-0.00000138,-0.00003386,0.00001309,0.00000184 ,0.00002383,0.00000201,-0.00000483,0.00000484,-0.00002070,0.00000179,0 .00000144,0.00000611,-0.00000130,0.00000236,0.00000285,0.00000191,-0.0 0000041,-0.00000503,0.00000283,-0.00000176,-0.00000673,-0.00000563,0.0 0002676,-0.00001145,-0.00001723,-0.00000388,0.00000029,-0.00000110,0.0 0000182,0.00000080,-0.00000155,-0.00000368,-0.00000155,0.00001226,0.00 000029,-0.00000037,0.00000381,-0.00000554,0.00000641,0.00000941,0.0000 0048,0.00001836,-0.00001009,0.00000693,-0.00000927,0.00000289,-0.00001 030,-0.00000418,0.00000799|||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 20:34:40 2017.